smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Oc1ccc(N2CCNCC2)cc1	66007	GPEOAEVZTOQXLG-UHFFFAOYSA-N	178.235	0.802	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1CCN	316939	MBQAPXFDQYOMRE-UHFFFAOYSA-N	139.202	0.528	0	50	ACAA	in-vitro
C[C@H](C(=O)O)[C@H](C)C(=O)O	388422	KLZYRCVPDWTZLH-IMJSIDKUSA-N	146.142	0.428	0	50	ACAA	in-vitro
CSCCCN	1529637	KKYSBGWCYXYOHA-UHFFFAOYSA-N	105.206	0.698	0	50	ACAA	in-vitro
COC(=O)c1cc(C=O)ccc1O	2513886	XJKWVPNWHOCFBR-UHFFFAOYSA-N	180.159	0.991	0	50	ACAA	in-vitro
CC(C)(N)C(=O)N1CCCCC1	19672337	TWWFTDMAGXBWPA-UHFFFAOYSA-N	170.256	0.736	0	50	ACAA	in-vitro
N[C@H]1CCCC(=O)C1	21986272	ASBBDDWCPOFASB-YFKPBYRVSA-N	113.160	0.457	0	50	ACAA	in-vitro
NC(=O)CCOc1ccccc1N	32625241	BLPOLKPPEJBOIL-UHFFFAOYSA-N	180.207	0.523	0	50	ACAA	in-vitro
Cc1ncc(CO)s1	36379766	UGNOVENEUBRGNI-UHFFFAOYSA-N	129.184	0.944	0	50	ACAA	in-vitro
CC(C)n1cncn1	39281346	RDTUDLGSHURRHY-UHFFFAOYSA-N	111.148	0.859	0	50	ACAA	in-vitro
COC(=O)c1cc(N)cc2cn[nH]c12	40448493	WYAQQZIGRZZPJH-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
C[C@H](c1cnn(C)c1)n1nccc1N	44500775	QAUANSFNIKGXQE-SSDOTTSWSA-N	191.238	0.808	0	50	ACAA	
C[C@@H]1CCS1(=O)=O	45069824	TXAHBJCGDFTYDQ-SCSAIBSYSA-N	120.173	0.193	0	50	ACAA	
COCCOc1cnc(N)cn1	71787940	HSTCWHJDAUIMAJ-UHFFFAOYSA-N	169.184	0.084	0	50	ACAA	in-vitro
CNc1cnc(C)cn1	114529166	PLCVAKVSMLYGCD-UHFFFAOYSA-N	123.159	0.827	0	50	ACAA	in-vitro
N=C(N)c1scc2c1OCCO2	238613354	MVEYLSVCXGMWIR-UHFFFAOYSA-N	184.220	0.803	0	50	ACAA	
C[C@@H]1COC[C@@H](C)N1CCCN	335257080	LGTGCPHCQLZZMX-RKDXNWHRSA-N	172.272	0.444	0	50	ACAA	
N[C@](CO)(C1CC1)C(F)(F)F	714093696	YNZMPXLPCABUJE-RXMQYKEDSA-N	169.146	0.649	0	50	ACAA	
COC[C@H](N)[C@]1(O)CCS[C@H]1C	958528151	MRVPUZONWRZBAS-FXQIFTODSA-N	191.296	0.217	0	50	ACAA	
CCN(CC)C(N)=O	409175	TUMNHQRORINJKE-UHFFFAOYSA-N	116.164	0.407	0	50	ACAA	
CCc1nsc(N)n1	2506771	VMSZFGJMDPANBP-UHFFFAOYSA-N	129.188	0.683	0	50	ACAA	
NC(=S)Nc1cnccn1	2538964	TWGSSYKLXJRVDA-UHFFFAOYSA-N	154.198	0.132	0	50	ACAA	in-vitro
Cc1nn(C)cc1/C=C/C(=O)O	2755721	LZUAQZPCFIJVEV-ONEGZZNKSA-N	166.180	0.826	0	50	ACAA	in-vitro
CC(C)NC(=O)C1CCNCC1	4615208	GNIDIQDKQBYDMZ-UHFFFAOYSA-N	170.256	0.511	0	50	ACAA	
O[C@@H]1CCCCC[C@H]1O	4786850	DCYPPXGEIQTVPI-RNFRBKRXSA-N	130.187	0.672	0	50	ACAA	
CC1=N[C@@H](C(=O)O)CC1	5964646	KPVXTRPRSOUYMZ-RXMQYKEDSA-N	127.143	0.694	0	50	ACAA	in-vitro
O=C1NC(=O)N2CCCC[C@H]12	7814924	QBCSJOKGNDNJKE-RXMQYKEDSA-N	154.169	0.091	0	50	ACAA	in-vitro
Cc1nc[nH]c(=O)c1F	8462040	JLXKUJWGTMEFDD-UHFFFAOYSA-N	128.106	0.217	0	50	ACAA	
CC(C)NCCC(=O)O	12505518	AKSSCYRRVNHNDF-UHFFFAOYSA-N	131.175	0.459	0	50	ACAA	in-vitro
CC[C@@H](CN)C(=O)O	13507029	HBICVCPHTYGKKD-BYPYZUCNSA-N	117.148	0.056	0	50	ACAA	in-vitro
Cc1nc2nc(C)c(C(=O)O)cn2n1	14988568	OXZSYTYCUIOKFD-UHFFFAOYSA-N	192.178	0.439	0	50	ACAA	
CC(C)c1nc(CCN)no1	15417224	WYKZLECSHGWAQL-UHFFFAOYSA-N	155.201	0.694	0	50	ACAA	in-vitro
COc1nc(C)cc(N)n1	25491744	YJSIYKXFJURIFR-UHFFFAOYSA-N	139.158	0.376	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCN[C@H]1C	38338400	ZORUKIWYFWDAKK-NKWVEPMBSA-N	157.213	0.548	0	50	ACAA	in-vitro
CC[C@](C)(N)c1nc(C)no1	86798067	VUYZHZVVPAQDRU-ZETCQYMHSA-N	155.201	0.962	0	50	ACAA	
CCN[C@@H](C)C(=O)OC	89221211	PDWIKEWZWZGBKT-YFKPBYRVSA-N	131.175	0.157	0	50	ACAA	in-vitro
CC(C)[C@H](C(=O)O)[C@@H](C)N	113966807	PHTPILSMVCRNAS-RITPCOANSA-N	145.202	0.690	0	50	ACAA	
CCOC(=O)[C@H]1C[C@@H](O)CCO1	238267487	QTTRVQVEPJZWQD-NKWVEPMBSA-N	174.196	0.089	0	50	ACAA	in-vitro
C[C@@H](N)c1cnccc1O	238803236	PWSOEXSYYBHOQX-RXMQYKEDSA-N	138.170	0.807	0	50	ACAA	
O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@]2(C(=O)O)[C@@H]4[C@@H]3[C@@H]12	238853560	KBMWEJWOWMZMMD-IEDHHJCNSA-N	190.198	0.398	0	50	ACAA	in-vitro
C1COC[C@H](C2CC2)CN1	253181859	HOTDHAIQHNQXQK-MRVPVSSYSA-N	141.214	0.632	0	50	ACAA	
O=C(O)c1cnnn1C1CC1	258597562	UPAHYDCUFANRHS-UHFFFAOYSA-N	153.141	0.311	0	50	ACAA	
CCn1ccc(C(=O)OC)cc1=O	260858959	JCPLCJAGGRMZEW-UHFFFAOYSA-N	181.191	0.655	0	50	ACAA	
O=C(N[C@@H]1C=CCCC1)c1cnn[nH]1	334210867	OPXRQXWBGNWXFF-SSDOTTSWSA-N	192.222	0.643	0	50	ACAA	
CO[C@H]1C[C@H](N2CCC(=O)NC2=O)C1	706586770	CSZQWTBLNYVNEP-LJGSYFOKSA-N	198.222	0.106	0	50	ACAA	
COc1c(N)ccn2nccc12	953039197	WDQDWDNBEHBMFE-UHFFFAOYSA-N	163.180	0.925	0	50	ACAA	
NC[C@H]1C[C@@H](n2ccnn2)C1	1857779146	VFXLTLDREFAZCG-KNVOCYPGSA-N	152.201	0.188	0	50	ACAA	
C[C@@H]1N[C@H](C(=O)O)CS1	39480	FHTPNEYXMGZOSH-DMTCNVIQSA-N	147.199	0.122	0	50	ACAA	in-vitro
NCc1noc(-c2ccco2)n1	8729398	RDNGKMYQHYNSPV-UHFFFAOYSA-N	165.152	0.788	0	50	ACAA	
CN(C)CCN(C)CCN(C)C	19366286	UKODFQOELJFMII-UHFFFAOYSA-N	173.304	0.041	0	50	ACAA	in-vitro
Cc1[nH]cnc1CN1CCN(C)CC1	22594876	HRVHJPLBJOEBPP-UHFFFAOYSA-N	194.282	0.466	0	50	ACAA	
Nc1cccc2[nH]c(=O)[nH]c12	34434730	BCUSTVNWMJXDSE-UHFFFAOYSA-N	149.153	0.438	0	50	ACAA	in-vitro
CCc1ccc[nH]c1=O	39213072	KWFQLEGOEWMCCK-UHFFFAOYSA-N	123.155	0.937	0	50	ACAA	in-vitro
O=C(O)CCN1C[C@H]2CC[C@H]1C2	100011295	LHRODJLGQBVMHT-YUMQZZPRSA-N	169.224	0.945	0	50	ACAA	in-vitro
NC(=O)[C@]12CCC[C@@]1(C(=O)O)C2	139935695	VTIYLPOQQIDHJE-SFYZADRCSA-N	169.180	0.117	0	50	ACAA	
CC1(C)Cc2ccc(N)cc2B(O)O1	204981424	NYCLSBZTBKDPCK-UHFFFAOYSA-N	191.039	0.308	0	50	ACAA	
O=C1N[C@@H](C2CC2)[C@]12CCCO2	238854780	PIPPXYYKUIIFFE-IONNQARKSA-N	167.208	0.444	0	50	ACAA	
Cn1cc([C@H]2NC(=O)C23CCC3)cn1	238854962	PWYBOGSHKJBUDX-MRVPVSSYSA-N	191.234	0.761	0	50	ACAA	in-vitro
CN1C[C@H]2C[C@H](N)CC[C@H]2C1	250653603	XIBWVLMVXUPBMI-DJLDLDEBSA-N	154.257	0.675	0	50	ACAA	
C[C@@H]1CCNCC[C@]1(C)O	253612739	IXECQSOXTHJZIH-SFYZADRCSA-N	143.230	0.757	0	50	ACAA	
C=CC(=O)N[C@@H]1CCC[C@]1(C)O	1875374617	AMUSYZBFIOPRHO-APPZFPTMSA-N	169.224	0.592	0	50	ACAA	
COc1ccccc1OC[C@H](O)CO	353	HSRJKNPTNIJEKV-MRVPVSSYSA-N	198.218	0.427	0	50	ACAA	biogenic,fda
OCc1ccc2c(c1)OCO2	157455	BHUIUXNAPJIDOG-UHFFFAOYSA-N	152.149	0.908	0	50	ACAA	biogenic,in-vitro
NC(=O)c1ccc(F)cc1	407004	VNDHYTGVCGVETQ-UHFFFAOYSA-N	139.129	0.925	0	50	ACAA	in-vitro
CC(C)[C@@H](C)N	2034504	JOZZAIIGWFLONA-RXMQYKEDSA-N	87.166	0.990	0	50	ACAA	in-vitro
COC(OC)c1ccnc(N)n1	2563808	OQINWXZQCAIVNK-UHFFFAOYSA-N	169.184	0.350	0	50	ACAA	in-vitro
COc1ncnc(N)c1OC	5319078	OBYHDGNNFIOYSU-UHFFFAOYSA-N	155.157	0.076	0	50	ACAA	in-vitro
N[C@H](CC1CC1)C(=O)O	8076534	XGUXJMWPVJQIHI-RXMQYKEDSA-N	129.159	0.198	0	50	ACAA	in-vitro
COc1ccc[nH]c1=O	8626369	LKIMDXQLHFCXQF-UHFFFAOYSA-N	125.127	0.384	0	50	ACAA	in-vitro
CNNCc1ccccc1	19167414	HDCUSMZVZWLDRZ-UHFFFAOYSA-N	136.198	0.911	0	50	ACAA	
C[C@H]1CN(C)[C@H](C)CN1	32915050	CDHYSFKPWCVXHZ-NKWVEPMBSA-N	128.219	0.298	0	50	ACAA	in-vitro
COCCn1cc(C=O)cn1	39062568	OZCYWOQGSFDUNP-UHFFFAOYSA-N	154.169	0.342	0	50	ACAA	in-vitro
Cc1[nH]cnc1CN	54793415	XPOZILPQFAIBOC-UHFFFAOYSA-N	111.148	0.177	0	50	ACAA	in-vitro
CC[C@@H](C)[C@@H](N)C(=O)OC	56963145	YXMMTUJDQTVJEN-PHDIDXHHSA-N	145.202	0.533	0	50	ACAA	in-vitro
CN1C[C@]2(CCCNC2)CCC1=O	67425160	RPWQHZNDVNXJHW-SNVBAGLBSA-N	182.267	0.608	0	50	ACAA	
OC[C@]1(C(F)(F)F)CCNC1	83300746	PEQFBLZKNOHWSY-YFKPBYRVSA-N	169.146	0.521	0	50	ACAA	in-vitro
O[C@H]1CC[C@@H]2C[C@@H]1CC[C@@H]2O	100663952	ZAFAKOTZLSQTTI-KZVJFYERSA-N	156.225	0.918	0	50	ACAA	
COC[C@]1(C(=O)O)CCOC1	135096497	AZQWKMGQWYFBQJ-SSDOTTSWSA-N	160.169	0.124	0	50	ACAA	
NC(=O)c1cccc(N)c1F	143396771	ILKBRROLHNYTQT-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	
O=C(O)[C@@H]1CC[C@@H]2CCC[C@H]2N1	210183615	VMJPPYUFINHOCR-RNJXMRFFSA-N	169.224	0.992	0	50	ACAA	
CCCNC(=O)N[C@H]1CC[C@@H](N)C1	307007589	GHZFVOQOSDGOAP-SFYZADRCSA-N	185.271	0.575	0	50	ACAA	
C=CC(=O)NCc1cc(C)nc(C)n1	820437468	KVBIWVWYFWSAQE-UHFFFAOYSA-N	191.234	0.896	0	50	ACAA	
Cc1cc(N)n2nc(C)cc2n1	208676	PTDZZLRAEVFJCM-UHFFFAOYSA-N	162.196	0.928	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)C(=O)O	391200	WXUAQHNMJWJLTG-GSVOUGTGSA-N	132.115	0.182	0	50	ACAA	endogenous,in-man
CN(CCO)c1ccc(C=O)cc1	2571460	JOCUIVLSLBBESN-UHFFFAOYSA-N	179.219	0.928	0	50	ACAA	in-vitro
CNS(=O)(=O)Nc1ccccc1	3164836	GEAUPKUJIVABRM-UHFFFAOYSA-N	186.236	0.563	0	50	ACAA	
O[C@H]1CCCO1	5134452	JNODDICFTDYODH-SCSAIBSYSA-N	88.106	0.115	0	50	ACAA	in-vitro
O[C@@H](c1ccncc1)[C@@H]1CNCCO1	16125300	JHEONTXISSRZOK-UWVGGRQHSA-N	194.234	0.103	0	50	ACAA	
Nc1nc(NC2CC2)c2nc[nH]c2n1	31819411	IYWUSKBMXQERLH-UHFFFAOYSA-N	190.210	0.509	0	50	ACAA	in-vitro
NCc1ccc(F)cn1	39050203	OALKYGZLLCDVEN-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCNC[C@@H]1F	76577303	DUBNMTMXCUHCPU-UHNVWZDZSA-N	147.149	0.019	0	50	ACAA	
Nc1nc2ccc(=O)[nH]c2s1	84225529	PZEMHMGGMKMETA-UHFFFAOYSA-N	167.193	0.567	0	50	ACAA	in-vitro
CCOC(=O)C(=O)[C@@H]1CCCC1=O	100042980	SYJZOWMPITUCHW-ZCFIWIBFSA-N	184.191	0.488	0	50	ACAA	
Cc1cc(N2CCNCC2)cc(=O)o1	138031013	SGGVJMYRSDBSOI-UHFFFAOYSA-N	194.234	0.358	0	50	ACAA	
COCOC/C(C)=C\CO	216604866	PUTFYWYLILXXEU-CLTKARDFSA-N	146.186	0.546	0	50	ACAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@H]1O	245228380	UDDIWRLVXQHDBU-YOWKYNACSA-N	150.177	0.368	0	50	ACAA	
COC(=O)[C@@]12[C@H]3[C@@H]4C[C@@H]([C@H]5[C@@H]4[C@@H]51)[C@H]32	247823067	ISEFHCPKFWTYCF-DMBKSQKQSA-N	176.215	0.917	0	50	ACAA	
CN1[C@H]2C[C@H](O)[C@H]1[C@H]1CC[C@H]2C1	257357969	RATBMOQSHDBMGU-BQHMLIOBSA-N	167.252	0.850	0	50	ACAA	
N[C@H](C1CCC1)[C@@]1(O)CCCOC1	958528134	MRRRARUUOLWLTJ-NXEZZACHSA-N	185.267	0.655	0	50	ACAA	
CC[C@]1(CO)C[C@H]2CC[C@@H]1N2	1800413837	JOZHQTZZXAZVFZ-HRDYMLBCSA-N	155.241	0.899	0	50	ACAA	
Nc1cc(O)cc(C(=O)O)c1	968065	QPEJHSFTZVMSJH-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCNC1	1605230	BCDBHIAXYFPJCT-LURJTMIESA-N	143.186	0.159	0	50	ACAA	in-vitro
NC(=O)N1CCCCCC1	3886443	YQRJTOFQAJAHEN-UHFFFAOYSA-N	142.202	0.941	0	50	ACAA	
C[C@H]1[C@@H](O)C2CCN1CC2	4787694	VLJPCCPJHQAAQB-POYBYMJQSA-N	141.214	0.461	0	50	ACAA	
C[C@@H](CO)CN(C)C	6036517	FZASHPCRPMSFEG-ZCFIWIBFSA-N	117.192	0.176	0	50	ACAA	in-vitro
N[C@@H](CCO)c1cccc(O)c1	12649989	YWBVXJDWRKZBLW-VIFPVBQESA-N	167.208	0.774	0	50	ACAA	in-vitro
C1CC1CN1C[C@H]2C[C@@H]1CN2	19796090	ZNBFKYWIFWTWEI-RKDXNWHRSA-N	152.241	0.443	0	50	ACAA	
C[C@@H]1CCC[C@]2(C1)NC(=O)NC2=O	22170121	VSQWPALSLHNNLG-HZGVNTEJSA-N	182.223	0.775	0	50	ACAA	
NC1CCN([C@H]2CCCC[C@@H]2O)CC1	37690845	RZZMYIRPKVMLDC-QWRGUYRKSA-N	198.310	0.713	0	50	ACAA	in-vitro
CC(C)(C)[C@H]1NCC(=O)N1	38250954	BMEQJKXCRHNEKW-LURJTMIESA-N	142.202	0.078	0	50	ACAA	
COC(=O)c1ccc(F)c(NN)c1	40449904	OHUSZULZJBLGNG-UHFFFAOYSA-N	184.170	0.898	0	50	ACAA	
CCNC(=O)Cn1ccnc1	41391547	FOAGYUIZFKJABZ-UHFFFAOYSA-N	153.185	0.019	0	50	ACAA	in-vitro
C1CO[C@H](C2CC2)CN1	57218944	VOJNVOZYKCIITR-ZETCQYMHSA-N	127.187	0.385	0	50	ACAA	in-vitro
CN1C[C@@]2(CCCNC2)OC1=O	71372396	UVSHUQDLWJHHEB-QMMMGPOBSA-N	170.212	0.191	0	50	ACAA	in-vitro
C1C[C@]2(CCO2)CN1	72194283	HCYLFYASAYLVBO-LURJTMIESA-N	113.160	0.139	0	50	ACAA	in-vitro
O=C1OCCCCO1	113034077	VKSWWACDZPRJAP-UHFFFAOYSA-N	116.116	0.933	0	50	ACAA	
COC(=O)CCc1cnn(C)c1	144481544	IOGNPTCUIBWPPY-UHFFFAOYSA-N	168.196	0.526	0	50	ACAA	
O=C(O)c1ccncc1-n1cccn1	162499334	DRAQCBIUUPSNFC-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	
C[C@H](C(N)=O)C(=O)c1ccncc1	224070407	CJPUAIIYKHEZDL-LURJTMIESA-N	178.191	0.386	0	50	ACAA	
CCOC(=O)[C@@H]1[C@H]2CC(=O)C[C@H]21	242547850	KWLBCWQUIUVLCR-JIGDXULJSA-N	168.192	0.775	0	50	ACAA	in-vitro
C=CC(=O)NCC[C@@H](O)C(F)(F)F	585091384	IIZRQLXEADXUOU-RXMQYKEDSA-N	197.156	0.602	0	50	ACAA	
CC(F)(F)CCCS(N)(=O)=O	642882207	BOVOCOSSYQGOFR-UHFFFAOYSA-N	187.211	0.710	0	50	ACAA	
CC(C)[C@@H](N)[C@]1(O)CCOC1(C)C	958527706	FCFMZYWFCDVSNY-PSASIEDQSA-N	187.283	0.900	0	50	ACAA	
N[C@@H](CCC(F)(F)F)C1(O)COC1	958528287	PWAIYVAOWYMPAB-YFKPBYRVSA-N	199.172	0.418	0	50	ACAA	
C[C@@]1(C(F)F)CNC(=O)C1	1775955168	AXUWAPIMIUEVCV-LURJTMIESA-N	149.140	0.778	0	50	ACAA	
O=C(O)c1cc2cccn2c(O)n1	1775956472	FCHLMUTYELRQQC-UHFFFAOYSA-N	178.147	0.738	0	50	ACAA	
FC(F)C1=NO[C@H]2CNC[C@@H]12	1857779419	PXGJWLMIESDCDL-DMTCNVIQSA-N	162.139	0.226	0	50	ACAA	
CNC(=O)c1cccc(N)c1	39702	PYDQTASEULDNRL-UHFFFAOYSA-N	150.181	0.628	0	50	ACAA	biogenic,in-vitro
O=C1CCCCN1C1CCNCC1	2577365	FCGOUOJEQGSCEI-UHFFFAOYSA-N	182.267	0.751	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCC(=O)C1	4416645	VGJWAMLZUUGEQY-LURJTMIESA-N	156.181	0.919	0	50	ACAA	in-vitro
C[C@H](Nc1ncccn1)C(=O)O	13536167	BAWRRKZCBDUZKE-YFKPBYRVSA-N	167.168	0.362	0	50	ACAA	
NCCCNc1ccccn1	19433035	CNDAFPBECHAXDU-UHFFFAOYSA-N	151.213	0.842	0	50	ACAA	in-vitro
c1cc([C@@H]2CCCNC2)[nH]n1	19685964	DZMZZFAVAYXTJD-SSDOTTSWSA-N	151.213	0.877	0	50	ACAA	in-vitro
Nc1noc(-c2cccnc2)n1	20357601	PSHIFWPSAXYXIO-UHFFFAOYSA-N	162.152	0.714	0	50	ACAA	in-vitro
CCn1cc([C@H](C)O)cn1	26546687	YRMRHPNRMWAOIM-LURJTMIESA-N	140.186	0.956	0	50	ACAA	
CCOC(=O)N1CCC[C@@H](CO)C1	35248106	NJAMSCPMLHBPSY-MRVPVSSYSA-N	187.239	0.847	0	50	ACAA	
Cc1cc(CC(=O)O)nn1C	41167204	PBFGFKLGTACPNX-UHFFFAOYSA-N	154.169	0.356	0	50	ACAA	in-vitro
CC[C@H](N)c1ccn(C)n1	82410427	PYYIDDAEMNSXFF-LURJTMIESA-N	139.202	0.830	0	50	ACAA	
O=C1CC(c2cccs2)=NN1	100497359	GFBRBQIACOYUGZ-UHFFFAOYSA-N	166.205	0.972	0	50	ACAA	in-vitro
CC1(C)CCNCC[S@]1=O	238854038	MHKDUWUTBYSSPA-SNVBAGLBSA-N	161.270	0.507	0	50	ACAA	
C/C=C/CC(=O)N1CCO[C@@H](CN)C1	308387798	GEMBBNBYQGISLL-HPOULIHZSA-N	198.266	0.139	0	50	ACAA	
CC(C)(C)[C@@H](N)C1(O)CCNCC1	958528762	UJHSHVFOFZPPMY-MRVPVSSYSA-N	186.299	0.474	0	50	ACAA	
O=C(O)C[C@@H]1CNC2(CCOCC2)C1	1775954805	KVUFLCQNWQSWCG-QMMMGPOBSA-N	199.250	0.620	0	50	ACAA	
O=C1CCCC[C@@H](O)CNCC1	1857783347	GGAHQGXUUYHVNH-SECBINFHSA-N	171.240	0.470	0	50	ACAA	
Cc1cc(=O)n2ccc(N)c(O)c2n1	435489	LHDATCZOUJTWRO-UHFFFAOYSA-N	191.190	0.291	0	50	ACAA	
C[C@H](O)C(F)(F)F	2040700	GILIYJDBJZWGBG-REOHCLBHSA-N	114.066	0.930	0	50	ACAA	in-vitro
CC(=O)CC(C)(C)NC(=S)NN	5601907	UHXKLJLNMZXPCZ-UHFFFAOYSA-N	189.284	0.082	0	50	ACAA	
CNC(=O)NCc1ccncc1	9875631	ITQVKMKDVCSCKM-UHFFFAOYSA-N	165.196	0.511	0	50	ACAA	
CCc1nc(CCN)no1	15417221	HLMOXJDQNDGESR-UHFFFAOYSA-N	141.174	0.133	0	50	ACAA	in-vitro
CNC[C@H](C)CN1CCCC1	19088061	PMTHKDSKDLHJQY-VIFPVBQESA-N	156.273	0.938	0	50	ACAA	in-vitro
c1ccc([C@@H]2CNCCO2)nc1	19686862	FJJYSUQONMBDJJ-VIFPVBQESA-N	164.208	0.743	0	50	ACAA	in-vitro
O=C(O)CNCc1ccccn1	21953256	MDMCWJVDDJDEGI-UHFFFAOYSA-N	166.180	0.256	0	50	ACAA	
N[C@H]1CN(Cc2ccccc2)C[C@@H]1N	23361502	HEARQVUKBKMUPY-QWRGUYRKSA-N	191.278	0.157	0	50	ACAA	in-vitro
COc1cc(C=O)cnc1OC	34244770	BVQOHVMOURVZMO-UHFFFAOYSA-N	167.164	0.911	0	50	ACAA	in-vitro
Nc1cccn2ccnc12	34551954	LKQXJYDAALZCAF-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
C[C@@H]1C[C@H]1N	36379812	PYTANBUURZFYHD-QWWZWVQMSA-N	71.123	0.354	0	50	ACAA	in-vitro
COc1ccnc(C(=N)N)c1	61814506	NUTRTCUOCZLCCS-UHFFFAOYSA-N	151.169	0.374	0	50	ACAA	
Cc1c[nH]nc1[C@H]1CNCCO1	82402494	OQZKZFAZBPHFOE-SSDOTTSWSA-N	167.212	0.379	0	50	ACAA	in-vitro
CCOC(=O)c1nn2c(c1C)OCC2	257173091	CHHVAQDAEHLYSC-UHFFFAOYSA-N	196.206	0.761	0	50	ACAA	
COC(=O)[C@@]12CC[C@@H](N1)C(F)(F)C2	261506853	BOYFFUBMQKMWPY-VDTYLAMSSA-N	191.177	0.689	0	50	ACAA	
O=C(O)[C@H]1C[C@H](F)C1	307677434	LQXHCYIDZUPZNK-JPYJGEKTSA-N	118.107	0.819	0	50	ACAA	
Cc1cc(F)cnc1N1CCNCC1	953065049	YCTGRWHBSNOTNZ-UHFFFAOYSA-N	195.241	0.939	0	50	ACAA	
NC[C@@H]1CO[C@H](C(F)(F)F)C1	1857783342	FSSBTDSPCACDMB-UHNVWZDZSA-N	169.146	0.913	0	50	ACAA	
FC1(F)[C@@H]2CCNC[C@@]21F	1875347818	XNZGWWVUXHWLFZ-RFZPGFLSSA-N	151.131	0.953	0	50	ACAA	
NC[C@@H]1COC2(CCC2)CO1	1875350489	PILRYGAQGTWFQW-SSDOTTSWSA-N	157.213	0.283	0	50	ACAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)O	122702	QSAWQNUELGIYBC-PHDIDXHHSA-N	172.180	0.962	0	50	ACAA	in-vitro
CCOC(=O)COC	153349	JLEKJZUYWFJPMB-UHFFFAOYSA-N	118.132	0.196	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCC[C@H]1O	392566	SNKAANHOVFZAMR-NTSWFWBYSA-N	144.170	0.622	0	50	ACAA	in-vitro
Cc1c(C)n(O)[n+]([O-])c1C	404997	RFDAYHIMXAVHLN-UHFFFAOYSA-N	142.158	0.284	0	50	ACAA	
CC[C@H](CO)NC(C)C	2044804	HHZREYAIWSZPGE-SSDOTTSWSA-N	131.219	0.755	0	50	ACAA	
CN1C(=O)COc2ccc(N)cc21	3884430	QXLKSGOSLHFMIU-UHFFFAOYSA-N	178.191	0.624	0	50	ACAA	in-vitro
Cc1ccc([S@](=O)NN)cc1	5683825	NPTSIHTZOOHGKB-LLVKDONJSA-N	170.237	0.481	0	50	ACAA	
CCN1N=C(C)CC1=O	8339557	BDKWKEPROQIWCA-UHFFFAOYSA-N	126.159	0.615	0	50	ACAA	in-vitro
O=C(O)CNCc1ccco1	20216488	NDTZKVFBYRLVQG-UHFFFAOYSA-N	155.153	0.454	0	50	ACAA	
COC(=O)c1cnc(OC)nc1OC	34446530	HDQHTPWKNFCTDN-UHFFFAOYSA-N	198.178	0.280	0	50	ACAA	
Cc1cc(N)c(=O)[nH]c1C	38522622	WDEQCYHQWHIIFZ-UHFFFAOYSA-N	138.170	0.574	0	50	ACAA	in-vitro
COc1ncncc1N	39053610	GNGTVTHIGJBTNV-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	in-vitro
OCCOc1ncc(Cl)cc1O	66054418	IPKAKJMHRUYDJI-UHFFFAOYSA-N	189.598	0.812	0	50	ACAA	in-vitro
CC1(C)CCN[C@@H]1C(=O)O	66055012	JQFLYFRHDIHZFZ-RXMQYKEDSA-N	143.186	0.459	0	50	ACAA	in-vitro
Nc1ncccc1CCO	69943952	WXLBHOMNJPKFIF-UHFFFAOYSA-N	138.170	0.199	0	50	ACAA	in-vitro
O[C@@H]1CC[C@H]2CNC[C@H]2C1	95635176	DPOLLBMYIRHSRA-XLPZGREQSA-N	141.214	0.367	0	50	ACAA	in-vitro
CCOCC1(N)CC1	98213452	HVHWGPDMFDCKCC-UHFFFAOYSA-N	115.176	0.514	0	50	ACAA	
CN(C)[C@@H]1CC[C@@H]2CNC[C@@H]21	204284848	DNBZMSWRBIYIPY-HRDYMLBCSA-N	154.257	0.546	0	50	ACAA	
N[C@@H]1CC[C@H]1CC(=O)O	211856382	YDXKXPHBTAVLIZ-CRCLSJGQSA-N	129.159	0.198	0	50	ACAA	
C[C@H](F)CCN1C(=O)CN(C)C1=O	306528974	CFHFRUZEAZDZFO-LURJTMIESA-N	188.202	0.629	0	50	ACAA	
C1OC[C@@H]2[C@@H]1[C@@H]1CNC[C@@H]21	521399601	LIIAQGIQXMCMMB-NGJRWZKOSA-N	139.198	0.098	0	50	ACAA	
CC1(C)COC[C@@H](CC(=O)O)O1	685944369	RQSCLEYVEKVDMZ-ZCFIWIBFSA-N	174.196	0.655	0	50	ACAA	
NCCn1cc([C@@H]2CCOC2)cn1	1535642494	IVCVUYGTIKYXFG-MRVPVSSYSA-N	181.239	0.346	0	50	ACAA	
C=CC(=O)N[C@H](C)c1cnnn1C	1875366595	NNVMQXMZINMFHN-ZCFIWIBFSA-N	180.211	0.178	0	50	ACAA	
O=C1C=C[C@@]2(CC[C@@]23C=CC(=O)O3)O1	1609645	JLUQTCXCAFSSLD-UWVGGRQHSA-N	192.170	0.484	0	50	ACAA	biogenic,in-vitro
N[C@H](CCO)C1CC1	2530266	UELSFEZAVWXJFT-ZCFIWIBFSA-N	115.176	0.106	0	50	ACAA	in-vitro
O=c1cc(O)[nH]c(C(F)(F)F)n1	4396989	AMGBKPNVGVAFEN-UHFFFAOYSA-N	180.085	0.494	0	50	ACAA	in-vitro
Nc1cc[nH]c(=S)n1	4528739	DCPSTSVLRXOYGS-UHFFFAOYSA-N	127.172	0.721	0	50	ACAA	in-vitro
CC[C@H](O)CC(=O)O	4975458	REKYPYSUBKSCAT-BYPYZUCNSA-N	118.132	0.232	0	50	ACAA	endogenous,in-man
CCNC[C@@H]1CCN(C)C1	19091631	IIZVKRZQUGSTEX-QMMMGPOBSA-N	142.246	0.548	0	50	ACAA	in-vitro
CCC[C@@H]1SC(N)=NC1=O	26806608	VNLVDKJJHGIOPL-BYPYZUCNSA-N	158.226	0.743	0	50	ACAA	
COc1nc(Cl)ncc1N	40538008	BTTZBKYSXZSBAS-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
NC[C@H]1CC1(F)F	68577141	ISMZEPBEQCSYFX-GSVOUGTGSA-N	107.103	0.600	0	50	ACAA	
CNC(C)(C)C[C@H](C)O	71773002	AGKLIXYBSDVGRD-LURJTMIESA-N	131.219	0.755	0	50	ACAA	
O=C1C[C@@H](c2ccoc2)CN1	85133750	RPUZGVLQWJIHRZ-SSDOTTSWSA-N	151.165	0.883	0	50	ACAA	in-vitro
CC[C@H]1CC(=O)NN1C	96027579	SBFFETNTDIKMGI-YFKPBYRVSA-N	128.175	0.132	0	50	ACAA	
CCCN1C[C@@H](C(=O)OC)CC1=O	113466527	NABHMFIRGUWGTR-ZETCQYMHSA-N	185.223	0.418	0	50	ACAA	in-vitro
CCOC(=O)Cn1nccc1C=O	148298260	DDTDALGQVIRQJD-UHFFFAOYSA-N	182.179	0.259	0	50	ACAA	
NC(=O)c1cc(Cl)ncn1	166978675	KGHJFIXIQDWTSU-UHFFFAOYSA-N	157.560	0.229	0	50	ACAA	in-vitro
O=C(O)c1nc(Cl)ncc1F	205632191	DDCOSFCREKKHNG-UHFFFAOYSA-N	176.534	0.967	0	50	ACAA	
C=CC(=O)N[C@]1(C)CCO[C@@H]1C	235696179	FABWJFRUOAONDW-VXNVDRBHSA-N	169.224	0.856	0	50	ACAA	
COC1(OC)CC(C)(CO)C1	238360241	NKZNXZJFORUJLZ-UHFFFAOYSA-N	160.213	0.768	0	50	ACAA	
COCc1cc(C=O)on1	258519140	MBWGKYJSBPCIFM-UHFFFAOYSA-N	141.126	0.634	0	50	ACAA	
COc1nccc2c(O)nc(O)nc12	261507030	DPXICUPWMWCDST-UHFFFAOYSA-N	193.162	0.445	0	50	ACAA	
C=CC(=O)N1C[C@@H]2[C@@H]3COC[C@@H]3[C@@H]2C1	888098992	ZJAUYYOPNRSGGC-YNFQOJQRSA-N	193.246	0.523	0	50	ACAA	
COC[C@H](N)[C@@]1(O)CCC(C)(C)C1	958528474	UFEMGVSLVCUDFL-WCBMZHEXSA-N	187.283	0.901	0	50	ACAA	
CSc1nc(C)nc(N)n1	76642	CQORBMDQIUWHGC-UHFFFAOYSA-N	156.214	0.484	0	50	ACAA	in-vitro
O=C(O)c1c(O)cc(O)cc1O	389778	IBHWREHFNDMRPR-UHFFFAOYSA-N	170.120	0.502	0	50	ACAA	endogenous,in-man
CCN(CC)C[C@@H](C)O	404357	BHUXAQIVYLDUQV-SSDOTTSWSA-N	131.219	0.709	0	50	ACAA	
O=C(O)CCCCC(=O)O	1530348	WNLRTRBMVRJNCN-UHFFFAOYSA-N	146.142	0.716	0	50	ACAA	endogenous,world
CCSC1=C(Cl)C(=O)NC1=O	3130402	JASVRVQJVGLXGI-UHFFFAOYSA-N	191.639	0.846	0	50	ACAA	
CNC(=O)c1ccc2c(c1)OCCO2	7813502	PESRFKWMHXYQSL-UHFFFAOYSA-N	193.202	0.817	0	50	ACAA	
CCOC(=O)c1cc(N)[nH]n1	12397772	CPQKGGOPHDHAMN-UHFFFAOYSA-N	155.157	0.169	0	50	ACAA	in-vitro
CN1CCC(NC(=O)C2CCC2)CC1	16604963	UIGGFUFSBHTMQZ-UHFFFAOYSA-N	196.294	0.997	0	50	ACAA	
O=S1(=O)C[C@H]2C=CC=C[C@H]2C1	34075785	QCZKQWBCFCBMCE-OCAPTIKFSA-N	170.233	0.773	0	50	ACAA	
Oc1nnc(C2CCNCC2)o1	40380563	QMIAMKPZGHFEJM-UHFFFAOYSA-N	169.184	0.242	0	50	ACAA	in-vitro
CN(C)CCCN(C)[C@@H]1CCCNC1	71707804	LJFNAECBFBZNLX-LLVKDONJSA-N	199.342	0.622	0	50	ACAA	
CCC(N)(CC)C(=O)OC	95619266	JATPQYOJRYBVGT-UHFFFAOYSA-N	145.202	0.677	0	50	ACAA	biogenic,in-vitro
Cn1nc(Cl)cc1N	95708229	NGBFVEOMCMLCJX-UHFFFAOYSA-N	131.566	0.656	0	50	ACAA	in-vitro
C[C@@H]1CNC[C@@H]1F	107263045	HPCFSOFBKLAFII-UHNVWZDZSA-N	103.140	0.564	0	50	ACAA	
CCOC(=O)/C=C(\N)CC	140136718	ZRLNPHNIOXIZHR-WAYWQWQTSA-N	143.186	0.802	0	50	ACAA	
CN[C@H](CC(F)(F)F)C(=O)O	218389500	WGCJSAVBYODFBK-GSVOUGTGSA-N	171.118	0.611	0	50	ACAA	
OCCN1CC[C@@H](CF)C1	219505962	LOQGBTUFVBMCTA-ZETCQYMHSA-N	147.193	0.270	0	50	ACAA	
CC[C@H](C(=O)O)n1ncnc1Cl	223250368	DCLSNINBWBKJAX-SCSAIBSYSA-N	189.602	0.967	0	50	ACAA	
CC1(C)CC(=O)N(CC(=O)O)O1	257831987	JXFGUSTYEPVTBZ-UHFFFAOYSA-N	173.168	0.014	0	50	ACAA	
C[C@H]1CC[C@@H](C)N[C@@H]1C(=O)O	669385174	GOCVBMFWETZPKW-XVMARJQXSA-N	157.213	0.848	0	50	ACAA	
N[C@@H](c1ccsc1)[C@]1(O)CCOC1	958527666	CSUKPXGISKQULG-IUCAKERBSA-N	199.275	0.899	0	50	ACAA	
N[C@@H]1CCOCCC1(F)F	1535421463	HDVREABSYYGAIT-RXMQYKEDSA-N	151.156	0.759	0	50	ACAA	
NCc1ccc(O)cc1	153933	RQJDUEKERVZLLU-UHFFFAOYSA-N	123.155	0.851	0	50	ACAA	endogenous,in-man
C[C@H]([C@H](N)C(=O)O)C(F)(F)F	1580830	BAOLXXJPOPIBKA-GBXIJSLDSA-N	171.118	0.597	0	50	ACAA	
CN1CC=CCC1	1693919	AUFIRGPROMANKW-UHFFFAOYSA-N	97.161	0.878	0	50	ACAA	
N[C@@H](Cc1cscn1)C(=O)O	2568081	WBZIGVCQRXJYQD-YFKPBYRVSA-N	172.209	0.098	0	50	ACAA	in-vitro
O=C1CCC(=O)CC1	3860985	DCZFGQYXRKMVFG-UHFFFAOYSA-N	112.128	0.699	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCC=CN1	12650414	BCVBBQMUAAFVJC-YFKPBYRVSA-N	127.143	0.337	0	50	ACAA	
Nc1ncnc2[nH]ccc12	13518237	PEHVGBZKEYRQSX-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
O=C(O)CCCCCP(=O)(O)O	13525538	SYFTUNQVCGSBOV-UHFFFAOYSA-N	196.139	0.809	0	50	ACAA	
CC(C)CN1CCN[C@@H](C)C1=O	19088703	AWUWXCZVZPICPB-QMMMGPOBSA-N	170.256	0.463	0	50	ACAA	in-vitro
COC(=O)C12CC(C(=O)OC)(C1)C2	34224337	TWMHLEILGHXLSY-UHFFFAOYSA-N	184.191	0.503	0	50	ACAA	in-vitro
OCC12CCC(CC1)CN2	35330213	HVYZMMLSXWDJLJ-UHFFFAOYSA-N	141.214	0.511	0	50	ACAA	
CCOC(=O)CS(=O)(=O)C(C)C	37684807	IAEPMZWGBVWBFO-UHFFFAOYSA-N	194.252	0.373	0	50	ACAA	
C[C@@H]1CC(=O)C[C@@H](C)N1	40539473	LVYOYMNCAWSORG-PHDIDXHHSA-N	127.187	0.716	0	50	ACAA	in-vitro
OC[C@H](O)CCC1(O)CCCC1	44126884	GSLSCQBRDUPSPF-MRVPVSSYSA-N	174.240	0.425	0	50	ACAA	
c1ccc(C[C@@H]2CNCCN2)cc1	89222916	RITMXTLCKYLIKW-LLVKDONJSA-N	176.263	0.791	0	50	ACAA	in-vitro
NC(=O)[C@H]1NCc2ccccc21	116027311	VKYTVITWNRXGGT-QMMMGPOBSA-N	162.192	0.316	0	50	ACAA	
COc1c(C(=O)O)cc[nH]c1=O	142379246	OPECYWGRSDUDBT-UHFFFAOYSA-N	169.136	0.082	0	50	ACAA	
COC[C@]1(C(=O)O)CCCNC1	160587212	XBAMEUGXJUVNBY-QMMMGPOBSA-N	173.212	0.087	0	50	ACAA	
CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	238899740	HDNAENGLYCLHFK-RBXMUDONSA-N	191.230	0.813	0	50	ACAA	
Cn1ncc(C2CC2)c1CN	257822229	FFKCXKUTCZAYDH-UHFFFAOYSA-N	151.213	0.756	0	50	ACAA	
O[C@@H]1CCN[C@@]12CCSC2	258145594	RONUWACGYCYREO-RNFRBKRXSA-N	159.254	0.216	0	50	ACAA	
N[C@@H](C1CC1)[C@@]1(O)CCCOCC1	958527712	FDDWHPHDRPMRFC-VHSXEESVSA-N	185.267	0.655	0	50	ACAA	
COC(=O)c1ccoc1CNN	1535645062	QXCLPCPCPHPAJK-UHFFFAOYSA-N	170.168	0.030	0	50	ACAA	
CC(=O)NCC[N@@]1NC12CCCC2	1857524839	GUSIREGCEMJPEQ-GFCCVEGCSA-N	183.255	0.213	0	50	ACAA	
C[C@](CN)(CC(=O)O)C(F)(F)F	1857781005	DASVLEAITJMKSZ-RXMQYKEDSA-N	185.145	0.988	0	50	ACAA	
CN(C)n1cccc1	407100	ZOORJGVSPXCZCJ-UHFFFAOYSA-N	110.160	0.686	0	50	ACAA	
N=C(N)Cc1ccccn1	1442801	JDGKYIRQZRAXAN-UHFFFAOYSA-N	135.170	0.560	0	50	ACAA	in-vitro
Clc1cccn2nnnc12	1590218	WGGNMQVGYLFOLB-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
COCC(C)(C)O	2509901	MXUXZWFVAPTPAG-UHFFFAOYSA-N	104.149	0.404	0	50	ACAA	in-vitro
O=Cc1ncco1	2530178	TYHOSUCCUICRLM-UHFFFAOYSA-N	97.073	0.487	0	50	ACAA	in-vitro
O=C(O)COc1ccc2c(c1)OCO2	4201318	OHPMDIAHFMBXQX-UHFFFAOYSA-N	196.158	0.879	0	50	ACAA	in-vitro
CC(=O)c1c(C)nn(CC(=O)O)c1C	4243116	SOAAGCCBFNEUKR-UHFFFAOYSA-N	196.206	0.787	0	50	ACAA	in-vitro
NCCC[C@@H](N)c1ccccn1	6732094	JPEKECSPVXJPOL-MRVPVSSYSA-N	165.240	0.820	0	50	ACAA	
COC(=O)C(=O)C(C)C	13525876	NKWVBPZZQFOVCE-UHFFFAOYSA-N	130.143	0.385	0	50	ACAA	in-vitro
O=c1c[n+](-c2ccccc2)[nH]o1	15767329	KQEVEDHJIGSXDK-UHFFFAOYSA-O	163.156	0.245	0	50	ACAA	in-vitro
c1ncc2c(n1)CCNC2	20383433	STXKJIIHKFGUCY-UHFFFAOYSA-N	135.170	0.122	0	50	ACAA	in-vitro
C[C@](N)(C(=O)O)c1ccco1	34111585	FKVAWEVSZYLWIO-SSDOTTSWSA-N	155.153	0.538	0	50	ACAA	in-vitro
COCCSCC(=O)OC	35083777	RVVYOYXPUKCEMT-UHFFFAOYSA-N	164.226	0.539	0	50	ACAA	
CCc1nc[nH]c(=O)c1Cl	40435022	WCXWRFSKLBACLE-UHFFFAOYSA-N	158.588	0.986	0	50	ACAA	
CCOC(=O)[C@H](F)C(=O)CC	100004053	ODPHSEIVAPWGAZ-ZCFIWIBFSA-N	162.160	0.867	0	50	ACAA	in-vitro
CCOC(=O)C(=O)[C@H]1CCCC1=O	100042983	SYJZOWMPITUCHW-LURJTMIESA-N	184.191	0.488	0	50	ACAA	
CC(=O)N[C@H]1C(=O)Nc2ccccc21	100709559	KIJWTGMEFOUTDE-SECBINFHSA-N	190.202	0.816	0	50	ACAA	
O[C@@H]1C[C@H]2CCCCN2C1	101724920	JNCBPYOPMRTLKR-HTQZYQBOSA-N	141.214	0.606	0	50	ACAA	in-vitro
FC(F)[C@@]1(F)CCNC1	156412993	YYVRBTHOXCPLTR-RXMQYKEDSA-N	139.120	0.953	0	50	ACAA	
CC(=O)N[C@@H]1CCn2ccnc2C1	169798139	XWOMMRWUNNXVKP-MRVPVSSYSA-N	179.223	0.334	0	50	ACAA	
COC(=O)c1cccc2c(N)n[nH]c12	202032002	ULECSRFWWIGBRX-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	
CCOc1nccnc1NN	203690455	GHJFSPLQZXGZKX-UHFFFAOYSA-N	154.173	0.161	0	50	ACAA	
NC12CCC(CO)(CC1)C2	215059643	QUYZHMCGAIUVBQ-UHFFFAOYSA-N	141.214	0.640	0	50	ACAA	
O[C@H]1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@H]1O	245228068	AYFITXXXKCZALT-JQVLLDJOSA-N	152.193	0.160	0	50	ACAA	
CN1CC[C@@H](N2CCC=C(F)C2)C1=O	335445027	KHEYCSIHTAZSOM-SECBINFHSA-N	198.241	0.776	0	50	ACAA	
CNC1CCS(=N)(=O)CC1	685939191	CPKZERBFORVOKF-UHFFFAOYSA-N	162.258	0.415	0	50	ACAA	
CC(C)C1(C(=O)NC2CC2)COC1	929192851	XHHJRDDRQIAOLA-UHFFFAOYSA-N	183.251	0.938	0	50	ACAA	
O=C(O)c1c(O)cccc1O	388545	AKEUNCKRJATALU-UHFFFAOYSA-N	154.121	0.796	0	50	ACAA	endogenous,in-man
CC(C)CC(=O)C(=O)O	1532578	BKAJNAXTPSGJCU-UHFFFAOYSA-N	130.143	0.686	0	50	ACAA	endogenous,in-man
COCCC[C@H](C)O	2172227	PDMAJFCAGVQTSM-LURJTMIESA-N	118.176	0.794	0	50	ACAA	
NCc1ccc2c(n1)NCCC2	2527505	XPEHODLGQDPVTB-UHFFFAOYSA-N	163.224	0.898	0	50	ACAA	
O=c1cc[nH]cc1F	2599064	HTXNVGYNXOGIQZ-UHFFFAOYSA-N	113.091	0.514	0	50	ACAA	in-vitro
CC[C@@H]1CNCCO1	12769423	RGNFMQJLAOONTP-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
COc1ccncc1C(=O)O	14507811	DXFMVOIWKXLAQF-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	in-vitro
COCCOC1CCNCC1	14631862	KTXVOCUROHMWQP-UHFFFAOYSA-N	159.229	0.401	0	50	ACAA	in-vitro
OCc1cnc(C(F)(F)F)nc1	26423807	OXTLPDJYINUPDW-UHFFFAOYSA-N	178.113	0.988	0	50	ACAA	in-vitro
CCc1c(C)cc(C(=O)O)c(=O)n1C	29865951	TYOHYLWEDVTHHK-UHFFFAOYSA-N	195.218	0.954	0	50	ACAA	in-vitro
OCc1nc(-c2cccnc2)no1	29866001	TXGJQRAXYKPEMF-UHFFFAOYSA-N	177.163	0.624	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)C1CCSCC1	35629963	CAQGEFRXSFRKJL-ZETCQYMHSA-N	189.280	0.630	0	50	ACAA	
COc1ccc(N)nc1OC	38537221	GNTLREADFYJGJQ-UHFFFAOYSA-N	154.169	0.681	0	50	ACAA	
NC1CN(Cc2ccccc2)C1	64033790	KLUJUFXZZAOGQQ-UHFFFAOYSA-N	162.236	0.830	0	50	ACAA	in-vitro
CCc1nc(N)no1	82411800	OMFADAFZDYXVOK-UHFFFAOYSA-N	113.120	0.214	0	50	ACAA	
O=C(O)C[C@H]1CCNCC1(F)F	214196327	IXQAJCDYAJQNSL-RXMQYKEDSA-N	179.166	0.706	0	50	ACAA	
C[C@]12O[C@@]3(O)[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@@H]1[C@@H]5[C@@H]3[C@@H]12	253591221	PENAUTLHAQSFJP-IRTRUDFZSA-N	190.242	0.852	0	50	ACAA	
O=C(O)c1cn2c(n1)CCCN2	1857784850	OBCHAWJRTJBBTP-UHFFFAOYSA-N	167.168	0.071	0	50	ACAA	
c1cc2nonc2c2nonc12	328553	BEIOQEBZBBADMX-UHFFFAOYSA-N	162.108	0.759	0	50	ACAA	
COc1cncnc1N	331862	SEEZTIHVTBTNSZ-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	in-vitro
O=c1cc(-c2ccccc2)c1=O	1665559	KLGVPAWHYZDGCX-UHFFFAOYSA-N	158.156	0.950	0	50	ACAA	
OCCCNCc1cccnc1	1692504	DKSQDSSMOUQQRK-UHFFFAOYSA-N	166.224	0.554	0	50	ACAA	in-vitro
C1=COCC1	1752336	JKTCBAGSMQIFNL-UHFFFAOYSA-N	70.091	0.920	0	50	ACAA	in-vitro
COC(=O)C[C@@H](C)C(=O)OC	2039401	NFOQJNGQQXICBY-RXMQYKEDSA-N	160.169	0.359	0	50	ACAA	in-vitro
COC(=O)[C@H](O)C(F)(F)F	4269247	ORNQCBRCAKLZDO-REOHCLBHSA-N	158.075	0.083	0	50	ACAA	in-vitro
O=C(O)c1cccc(-n2cnnc2)c1	4414263	CFDCJKUCKNZXBW-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
C1=CCNCC1	4758252	FTAHXMZRJCZXDL-UHFFFAOYSA-N	83.134	0.536	0	50	ACAA	in-vitro
c1cc(N2CCOCC2)ccn1	5380419	QJWQYVJVCXMTJP-UHFFFAOYSA-N	164.208	0.918	0	50	ACAA	in-vitro
COC(=O)c1cccc(N)c1O	15020342	OMWQHVRUXLRZRC-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	
Cc1ncc(C=O)o1	20443735	GMUISAQLYQMSAN-UHFFFAOYSA-N	111.100	0.796	0	50	ACAA	in-vitro
CN(C)c1ccc(O)cn1	34638620	FEKGPMCJEOPIRR-UHFFFAOYSA-N	138.170	0.853	0	50	ACAA	in-vitro
COC(=O)c1nccc(C)n1	39057578	NGTKRRHHGSAUGO-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	in-vitro
OC1C[C@@H]2CCC[C@H](C1)N2	39205616	LAZFLHAAIKYNNV-DHBOJHSNSA-N	141.214	0.652	0	50	ACAA	in-vitro
N[C@H]1C[C@H]2C[C@H]1C[C@@H]2O	100181154	VUTVKXUAPAJONV-VZFHVOOUSA-N	127.187	0.105	0	50	ACAA	in-vitro
Cc1csc2[nH]c(=O)oc(=O)c12	115688487	WBLHZJOTBCBRCB-UHFFFAOYSA-N	183.188	0.851	0	50	ACAA	
Cc1nn(C)c(C(=O)O)c1S	125856962	KTPKZGMRLMPTEG-UHFFFAOYSA-N	172.209	0.715	0	50	ACAA	
CN1CCN[C@@H]2CC[C@@H]21	211635036	HFDCQULRGXUUDZ-RQJHMYQMSA-N	126.203	0.052	0	50	ACAA	
CN1Cc2cc(CN)ccc2C1=O	219480910	WQSSLICETDQKIO-UHFFFAOYSA-N	176.219	0.731	0	50	ACAA	
O=C1COc2cc(F)cnc2N1	222558370	QUHCIXYVVCRRDQ-UHFFFAOYSA-N	168.127	0.552	0	50	ACAA	
O=C(O)c1ccc(O)nc1F	238672043	BJUPBAIIOBVDFQ-UHFFFAOYSA-N	157.100	0.625	0	50	ACAA	
O=C(O)[C@@H]1CCCO[C@H]1c1ncc[nH]1	306901200	GDMMSFHOCFPWGF-RNFRBKRXSA-N	196.206	0.962	0	50	ACAA	
OC[C@H]1COC2(CCC2)C1	953119843	MQEVNJGAJHVBPR-ZETCQYMHSA-N	142.198	0.938	0	50	ACAA	
Nc1nc(N)nc(-c2ccccn2)n1	547386	MTSVIHVYYVZVLK-UHFFFAOYSA-N	188.194	0.098	0	50	ACAA	
C=CC(=O)O	895281	NIXOWILDQLNWCW-UHFFFAOYSA-N	72.063	0.257	0	50	ACAA	endogenous,in-man
NC(=O)[C@@H]1CCCC[C@@H]1O	1081409	ZYAHCVLOLCHGMC-RITPCOANSA-N	143.186	0.023	0	50	ACAA	
CCCCC[C@H](O)CO	2386044	GCXZDAKFJKCPGK-ZETCQYMHSA-N	132.203	0.920	0	50	ACAA	in-vitro
OCCCn1cccc1	2556835	ORCXGLCMROHGOM-UHFFFAOYSA-N	125.171	0.871	0	50	ACAA	in-vitro
COC[C@@H](C)NC1CCN(C)CC1	2897665	POWQWFMHKZORAN-SECBINFHSA-N	186.299	0.705	0	50	ACAA	
N=C(N)SCCc1c[nH]cn1	5425255	PEHSVUKQDJULKE-UHFFFAOYSA-N	170.241	0.579	0	50	ACAA	in-vivo
OCc1ccsc1CO	12404744	SUVOAAWORTVNEP-UHFFFAOYSA-N	144.195	0.733	0	50	ACAA	in-vitro
C1CC2(C1)CNC2	20380901	QPEJAHMNOVMSOZ-UHFFFAOYSA-N	97.161	0.760	0	50	ACAA	in-vitro
CC1(C)C[C@H](CO)O1	72267059	CDONQJJPVGPKQE-RXMQYKEDSA-N	116.160	0.546	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)C(=O)C(F)(F)F	113197912	IUEWFLUJXOYZMO-VKHMYHEASA-N	199.128	0.008	0	50	ACAA	
CCOC(=O)C1(CO)CCOCC1	143436682	FEVPGKYDWDREDX-UHFFFAOYSA-N	188.223	0.339	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@H]1CS(N)(=O)=O	226776138	MRZKQOMYSGLVIM-RQJHMYQMSA-N	177.269	0.711	0	50	ACAA	
NC(=S)c1nccnc1Cl	958528005	LBFYFZUOBHFJNE-UHFFFAOYSA-N	173.628	0.764	0	50	ACAA	
O=C1C[C@@H](CC(F)(F)F)C(=O)N1	1776002701	REAPJYPNCVJBRP-VKHMYHEASA-N	181.113	0.602	0	50	ACAA	
CNC(=O)c1ccnc2nccnc12	1875321881	ZRJIGXPOLDPCOB-UHFFFAOYSA-N	188.190	0.384	0	50	ACAA	
CC[C@H]1CNCC[C@H]1CC(N)=O	1875336893	JICMDRJPBXULCT-YUMQZZPRSA-N	170.256	0.498	0	50	ACAA	
COc1cccc(C(=O)O)c1N	389612	SXOPCLUOUFQBJV-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	in-man
COc1cc(C(=O)CO)ccc1O	394315	QNMANLUEFQNQCX-UHFFFAOYSA-N	182.175	0.576	0	50	ACAA	biogenic,in-vitro
COc1cccc([C@@H](O)C(=O)O)c1	403030	YTRUJRPALUALSN-MRVPVSSYSA-N	182.175	0.813	0	50	ACAA	in-vitro
O=C1CCC(=O)C1	3861294	LOGSONSNCYTHPS-UHFFFAOYSA-N	98.101	0.309	0	50	ACAA	in-vitro
CC[S@@](=O)CCSC(=N)N	4141709	RIWFCINPQXOTCI-JTQLQIEISA-N	180.298	0.382	0	50	ACAA	
CN1C(=O)N[C@@H](c2ccccc2)C1=O	4213994	FAYMRSZJXWFWRS-QMMMGPOBSA-N	190.202	0.909	0	50	ACAA	
NC1=NC(=O)c2ccccc21	4528689	MMBYJYAFFGKUDC-UHFFFAOYSA-N	146.149	0.546	0	50	ACAA	
O=C(O)C1CC(C(=O)O)C1	5133268	WYHYNUWZLKTEEY-UHFFFAOYSA-N	144.126	0.182	0	50	ACAA	biogenic
c1cnc2nccn2c1	12350100	INSWZAQOISIYDT-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	in-vitro
NNC1CCCC1	19168297	NXHFZUVHADJHDW-UHFFFAOYSA-N	100.165	0.392	0	50	ACAA	in-vitro
NC1=NCCNC(c2ccccc2)=C1	19909419	XPWZYNDAEUMIAW-UHFFFAOYSA-N	187.246	0.988	0	50	ACAA	
Cc1cnc(CNC[C@H](C)O)s1	22862427	REXJGWBGXZDNSH-LURJTMIESA-N	186.280	0.922	0	50	ACAA	
Cc1nccnc1CO	32150348	PIDARGGCVNDISL-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	in-vitro
N=C(O)c1cocn1	66352180	VAELWSLNTRVXQS-UHFFFAOYSA-N	112.088	0.558	0	50	ACAA	in-vitro
O=C1NCCc2ccc(O)cc21	71477129	CZORCICKCUXXCZ-UHFFFAOYSA-N	163.176	0.678	0	50	ACAA	in-vitro
O[C@H]1CNCCC12CC2	84309744	UTLJTKFPIYWIRV-LURJTMIESA-N	127.187	0.121	0	50	ACAA	in-vitro
CC[C@@]1(C(=O)O)CC(F)(F)CN1	96028440	PEYCESLXUIQOTG-LURJTMIESA-N	179.166	0.848	0	50	ACAA	
CN[C@H]1CC[C@H](O)CC1	100025489	OMJKFWFDNIIACS-KNVOCYPGSA-N	129.203	0.509	0	50	ACAA	
COC(=O)[C@H]1CC[C@@H](O)CC1	114194888	HYDYVXROZHFTGB-LJGSYFOKSA-N	158.197	0.711	0	50	ACAA	in-vitro
CCCCC[C@H](N)C(=O)NC	147195054	YLBHPLDJISPYOJ-ZETCQYMHSA-N	158.245	0.640	0	50	ACAA	in-vitro
CCN1C[C@@H]2CCNC[C@@H]2C1	204369956	GLTONSGDKUVRCW-DTWKUNHWSA-N	154.257	0.548	0	50	ACAA	
NCCN1CC[C@@]2(CCOC2)C1	306526084	SPXTWNMAJYKTMS-SECBINFHSA-N	170.256	0.058	0	50	ACAA	
O=C1CCNCCC1(F)F	409436745	ZRWRCCNLXNHOBG-UHFFFAOYSA-N	149.140	0.574	0	50	ACAA	
CC(C)(C)C[C@@H](N)C1(O)CNC1	958528395	QUGYPTMJOMFFNZ-SSDOTTSWSA-N	172.272	0.084	0	50	ACAA	
O=C1C[C@H]2[C@H](CN1)C2(F)F	1535543656	NBLIWBJAFVBWHT-IMJSIDKUSA-N	147.124	0.388	0	50	ACAA	
O=C(O)C(F)(F)CCn1ccnn1	1772715620	XTUUPFJIBAZWQH-UHFFFAOYSA-N	191.137	0.388	0	50	ACAA	
O=C(O)C1(Cc2cnn[nH]2)CCCC1	1772716056	MEDRWKJDYOBDEC-UHFFFAOYSA-N	195.222	0.992	0	50	ACAA	
Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1	71341	OXVPNGBFUAIXTE-UHFFFAOYSA-N	176.175	0.525	0	50	ACAA	in-vitro
NC(=O)c1ccc(Cl)nc1	163243	ZIJAZUBWHAZHPL-UHFFFAOYSA-N	156.572	0.834	0	50	ACAA	
COc1ccc(OC)c([C@@H](O)CN)c1	2001181	VFRCNXKYZVQYLX-VIFPVBQESA-N	197.234	0.696	0	50	ACAA	biogenic,world
CC(C)OC(=O)NCCOC(N)=O	2031582	SICRHSHTSXDYFG-UHFFFAOYSA-N	190.199	0.216	0	50	ACAA	
N[C@H](C(=O)O)c1ccccn1	4202360	JTOBAFRWEGCWGI-LURJTMIESA-N	152.153	0.166	0	50	ACAA	in-vitro
CC[C@@H]1COC(=O)N1	4783278	CRHQYASHOICRND-SCSAIBSYSA-N	115.132	0.505	0	50	ACAA	in-vitro
CCCc1cc(O)n2nc(N)nc2n1	6752701	UMYULJNJBRLMFQ-UHFFFAOYSA-N	193.210	0.365	0	50	ACAA	
Cn1cncc1CC(=O)O	12496497	UJCGYTCAMOHYCG-UHFFFAOYSA-N	140.142	0.047	0	50	ACAA	endogenous,in-man
CC1=NO[C@H](C(=O)O)C1	13483713	ADUZMHIDLNHECM-BYPYZUCNSA-N	129.115	0.236	0	50	ACAA	in-vitro
C[C@H](CCN)N1CCOCC1	19092016	PJRDKXUODLOYBV-MRVPVSSYSA-N	158.245	0.056	0	50	ACAA	in-vitro
NC(=O)Cc1ccc(F)c(F)c1	65731417	IKLKILBJNQZYHZ-UHFFFAOYSA-N	171.146	0.993	0	50	ACAA	
Cc1c[nH]c(=O)cc1N	71255548	SSQZBQXJYGNUSC-UHFFFAOYSA-N	124.143	0.266	0	50	ACAA	
Cc1ncc(N)n1C[C@H](C)O	100202653	VVFIBQVZLQFZSZ-YFKPBYRVSA-N	155.201	0.155	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)[C@@H]1CCCCO1	116673923	WYDIVKOQOYFTFT-JGVFFNPUSA-N	187.239	0.446	0	50	ACAA	
CCOC(=O)c1cn(C(C)=O)[nH]c1=O	167236106	WKNBDPJTYUZMKD-UHFFFAOYSA-N	198.178	0.013	0	50	ACAA	in-vitro
CC1(C)NC(=O)CC[C@@H]1N	225392113	CBZJRZDJIJZFOK-YFKPBYRVSA-N	142.202	0.002	0	50	ACAA	in-vitro
Nc1ccnc2c1CCO2	238660175	BLMKSJRHBRLDMH-UHFFFAOYSA-N	136.154	0.599	0	50	ACAA	
C[C@H]1C[C@@H](N)CN1CCF	306739677	AYRPKQAWJCEUPB-NKWVEPMBSA-N	146.209	0.377	0	50	ACAA	
CN1C(=O)OC[C@@H]2CNC[C@@]21C	407947240	SHMXROIFTRKJON-XPUUQOCRSA-N	170.212	0.047	0	50	ACAA	
COC(=O)[C@@]1(C)C[C@H](N)CCO1	642885466	KZROLUVOBXVEDP-HTRCEHHLSA-N	173.212	0.056	0	50	ACAA	
C=CC(=O)NC[C@H]1CC(C)=NO1	952878645	CVFITHRGFYYILQ-SSDOTTSWSA-N	168.196	0.453	0	50	ACAA	
C1CO[C@@H](C[C@H]2CNCCO2)C1	1535631950	HNZVDDUNJTYAOA-BDAKNGLRSA-N	171.240	0.544	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1CNC2	1775955870	PSDOFMRNUFWEEX-CSMHCCOUSA-N	169.224	0.707	0	50	ACAA	
CO[C@H]1[C@H](N)CC12CCC2	1857782939	DVCCKIHCUKGOOU-RQJHMYQMSA-N	141.214	0.903	0	50	ACAA	
COC(=O)c1ccccn1	158231	NMMIHXMBOZYNET-UHFFFAOYSA-N	137.138	0.868	0	50	ACAA	in-vitro
C[C@H](N)C(=O)CCCCCC(=O)O	1532843	GUAHPAJOXVYFON-ZETCQYMHSA-N	187.239	0.938	0	50	ACAA	endogenous,world
CCCC[C@@H](N)CO	1694091	DPEOTCPCYHSVTC-ZCFIWIBFSA-N	117.192	0.496	0	50	ACAA	in-vitro
CC(C)(C)c1cc(N)n(CCO)n1	12505436	WDTAULDXZVYRKM-UHFFFAOYSA-N	183.255	0.755	0	50	ACAA	
O=c1[nH]c2c(F)cccc2c(=O)o1	12648999	IERJBARKMJORGI-UHFFFAOYSA-N	181.122	0.620	0	50	ACAA	in-vitro
Fc1ccc2nncn2c1	18555998	RLHZNOHNAOXSLJ-UHFFFAOYSA-N	137.117	0.868	0	50	ACAA	
N[C@@H]1CCc2c[nH]nc2C1	18560336	LIDRLTJNPRPOFD-ZCFIWIBFSA-N	137.186	0.226	0	50	ACAA	in-vitro
c1cnn(C2CNC2)c1	19091772	BTVFEBGEHBKUDA-UHFFFAOYSA-N	123.159	0.027	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)Cc1ccc(O)cc1	19735707	MWZPENIJLUWBSY-VIFPVBQESA-N	195.218	0.435	0	50	ACAA	in-man
FC[C@@H]1CCCN1	40449172	WMCKMBIRRGZGLE-YFKPBYRVSA-N	103.140	0.708	0	50	ACAA	in-vitro
COC(=O)C[C@H](N)c1ccccn1	57353614	RDWYWFGIODKUFS-ZETCQYMHSA-N	180.207	0.645	0	50	ACAA	
NCc1ncc(Br)cn1	64033805	PGHBRKZCXZVOSO-UHFFFAOYSA-N	188.028	0.698	0	50	ACAA	in-vitro
CNC1=NC(C(F)(F)F)=NOC1	70461107	YTICOGGPTKOIJO-UHFFFAOYSA-N	181.117	0.510	0	50	ACAA	
C[C@H]1CC[C@H](CO)CN1	82164206	FMYGWFUUVQICDN-BQBZGAKWSA-N	129.203	0.367	0	50	ACAA	in-vitro
CN(C)[C@H]1CCCC[C@@H]1N	95079627	FRDZGSBXKJXGNR-YUMQZZPRSA-N	142.246	0.818	0	50	ACAA	in-vitro
C[C@]1(O)C[C@H](CN)C1	103539734	ZKOTWCOHRWHNHA-IZLXSQMJSA-N	115.176	0.106	0	50	ACAA	
O[C@H]1CC[C@@H]2[C@H]3C[C@@H](O)[C@H](C3)[C@H]12	104310714	GNSBROCNJLQITF-NRNPDCPVSA-N	168.236	0.774	0	50	ACAA	
NCCc1cncc(O)c1	170687942	KNBOSXBKAWGPLE-UHFFFAOYSA-N	138.170	0.288	0	50	ACAA	in-vitro
O=C1N[C@H]2C3CCC(CC3)[C@H]12	238664984	MIDMNEYYOFWETB-GHNGIAPOSA-N	151.209	0.921	0	50	ACAA	
CCCC(=O)CC(=O)N1CCOCC1	526056097	SZUROVDRXRCFAR-UHFFFAOYSA-N	199.250	0.605	0	50	ACAA	
Cn1nccc1C12CC(CN1)C2	1772770456	GGDNCXGNPXBZNM-UHFFFAOYSA-N	163.224	0.629	0	50	ACAA	
COC(=O)C1=C(F)CNCC1	1775954898	UTRSLZTYIAWRQZ-UHFFFAOYSA-N	159.160	0.376	0	50	ACAA	
O=C1CCC(=O)N1c1ccccn1	104018	SXTNKFIQOGXFLT-UHFFFAOYSA-N	176.175	0.735	0	50	ACAA	
O=C(O)c1ccc(CO)cc1	135484	WWYFPDXEIFBNKE-UHFFFAOYSA-N	152.149	0.877	0	50	ACAA	biogenic,in-vitro
O=Cc1cc(CO)ccc1O	1854627	MFHBKQHAPQBJFO-UHFFFAOYSA-N	152.149	0.697	0	50	ACAA	in-vitro
CCCN[C@@H]1CCS(=O)(=O)C1	3866510	POJSXHDVRJSEOP-SSDOTTSWSA-N	177.269	0.173	0	50	ACAA	in-vitro
COc1ccccc1NCCC(N)=O	3888973	KRQKNFSQYVYRSE-UHFFFAOYSA-N	194.234	0.983	0	50	ACAA	in-vitro
CCOC(=O)Cn1nc(C)cc1N	4298921	GTQNYOZGFCLNHM-UHFFFAOYSA-N	183.211	0.337	0	50	ACAA	in-vitro
O=C(O)O	6827693	BVKZGUZCCUSVTD-UHFFFAOYSA-N	62.024	0.222	0	50	ACAA	endogenous,fda
C[C@H]1CN(CCCN)C[C@H](C)O1	12505389	NIFZHABTMWBHTG-IUCAKERBSA-N	172.272	0.444	0	50	ACAA	in-vitro
COc1cc(CN)ccn1	12505591	UQAHBOKPZNLKRF-UHFFFAOYSA-N	138.170	0.549	0	50	ACAA	in-vitro
COCCNCC1CC1	19093337	XOMOOAMCPDDKCS-UHFFFAOYSA-N	129.203	0.632	0	50	ACAA	in-vitro
CC(C)[C@@H](N)C(=O)N1CCCCC1	19518969	SZPYGVGYDZCXEX-SECBINFHSA-N	184.283	0.982	0	50	ACAA	
Cc1cc(=O)cc(C2CNC2)[nH]1	19686518	ZBQBKISLTACLHU-UHFFFAOYSA-N	164.208	0.370	0	50	ACAA	
NC[C@@]1(O)CCOc2ccccc21	20398358	LJIMCZDPGHYLKP-JTQLQIEISA-N	179.219	0.615	0	50	ACAA	
CCC[C@@H](N)C(=O)OC	35402152	VXGRMCZTYDXKQW-RXMQYKEDSA-N	131.175	0.287	0	50	ACAA	in-vitro
CON(C)C(=O)[C@@H]1CCOC1	39065317	DKBCSKRFSZEHFE-ZCFIWIBFSA-N	159.185	0.043	0	50	ACAA	
Cn1nc2c(c1N)CSC2	39136870	KGKMOASZDHGIJC-UHFFFAOYSA-N	155.226	0.749	0	50	ACAA	in-vitro
CB1NN=C([N+](=O)[O-])c2sccc21	169872795	UVVOEZBIYVWEQL-UHFFFAOYSA-N	195.012	0.118	0	50	ACAA	
C=CC(=O)N[C@@]1(C)CCCOC1	235700751	UDXZAHDBFLGFHH-VIFPVBQESA-N	169.224	0.858	0	50	ACAA	
COc1ccc2c(n1)N[C@H](C(=O)O)C2	1535645608	KSCMMBOQVUIJGV-LURJTMIESA-N	194.190	0.511	0	50	ACAA	
O=C(NC/C=C/Cl)c1cnc[nH]1	1636909344	VGUANOGUPJSNDC-OWOJBTEDSA-N	185.614	0.892	0	50	ACAA	
OCc1cc(C2CCNCC2)no1	1772715652	FICFSHKTPFXGTP-UHFFFAOYSA-N	182.223	0.634	0	50	ACAA	
NC[C@@H]1CC[C@@]12CCCO2	1775954924	XOFJSSNFLZTQGF-YUMQZZPRSA-N	141.214	0.904	0	50	ACAA	
CC(C)(C)[C@@H](N)CO	162614	JBULSURVMXPBNA-YFKPBYRVSA-N	117.192	0.352	0	50	ACAA	in-vitro
C[C@H]1CCOC1=O	388118	QGLBZNZGBLRJGS-BYPYZUCNSA-N	100.117	0.569	0	50	ACAA	endogenous,in-man
NC(=O)c1ccc(O)cc1O	1690428	IIUJCQYKTGNRHH-UHFFFAOYSA-N	153.137	0.197	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](C)F	2379402	ODMITNOQNBVSQG-SCSAIBSYSA-N	120.123	0.908	0	50	ACAA	in-vitro
O=C1NCCN1c1nccs1	6119203	OQEJNPNAYASGQD-UHFFFAOYSA-N	169.209	0.673	0	50	ACAA	
O=C1CCC(O)CC1	13542642	BXBJZYXQHHPVGO-UHFFFAOYSA-N	114.144	0.490	0	50	ACAA	in-vitro
CN1CCC2(CC1)NC(=O)N=C2O	19230096	ZGSNEAYELPMHGT-UHFFFAOYSA-N	183.211	0.131	0	50	ACAA	in-vitro
NC(=O)c1cn2ccccc2n1	37388917	BEHYAANJUKYBTH-UHFFFAOYSA-N	161.164	0.433	0	50	ACAA	
CNC[C@@H]1CCCOC1	38045928	SFDNBVAIWWHHQN-ZETCQYMHSA-N	129.203	0.632	0	50	ACAA	in-vitro
CCNC(=O)c1ccc[nH]1	45795752	TVVGHVLRIOSKKH-UHFFFAOYSA-N	138.170	0.764	0	50	ACAA	
N[C@@H](CC1CCOCC1)C(=O)O	52172988	JSHHRIISICNOLM-ZETCQYMHSA-N	173.212	0.215	0	50	ACAA	in-vitro
C1CC2(CCOCC2)N1	72266680	YRTSMAAUDAWPSL-UHFFFAOYSA-N	127.187	0.529	0	50	ACAA	in-vitro
CNc1cnccc1C(=O)O	84426683	JHSWDRAGEBOUER-UHFFFAOYSA-N	152.153	0.822	0	50	ACAA	in-vitro
CN1CCCC12CNC2	95643100	GMRSNDRXDYVEAG-UHFFFAOYSA-N	126.203	0.054	0	50	ACAA	in-vitro
O=C(O)c1ccc2cn[nH]c2n1	98091103	UHBHAVOFBLUPBB-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
N[C@]1(C(=O)O)C[C@H]2CC[C@H]1C2	100061102	MPUVBVXDFRDIPT-VMHSAVOQSA-N	155.197	0.589	0	50	ACAA	in-vitro
CO[C@H]1C[C@@H](N)C1	100102956	CTZHBPUHGUPFSN-URHBZAFASA-N	101.149	0.123	0	50	ACAA	
COc1cccn2c(C(=O)O)nnc12	238379404	ZWLFFGORHNTWBG-UHFFFAOYSA-N	193.162	0.436	0	50	ACAA	
O=C(O)c1cc2n(n1)CCCNC2	238636301	TVDUCYSXZIDQRT-UHFFFAOYSA-N	181.195	0.075	0	50	ACAA	
CCn1cccnc1=N	334138561	HNNQIYXSTLIWEI-UHFFFAOYSA-N	123.159	0.382	0	50	ACAA	
CCOC1(CO)CCC1	521399038	BNPZSMWGOOBEFX-UHFFFAOYSA-N	130.187	0.938	0	50	ACAA	
COC[C@@H](N)[C@@]1(O)CCCSC1	958528841	WONWWOISANXMJU-HTQZYQBOSA-N	191.296	0.218	0	50	ACAA	
COC(=O)[C@H]1[C@H]2CCCC[C@@H]2[C@H]1N	1775955778	YGFOIVZJTKSALF-XSPKLOCKSA-N	183.251	0.923	0	50	ACAA	
CNC1CCC2(CC1)COCCO2	1875324499	AZEJWGUQTQAVRU-UHFFFAOYSA-N	185.267	0.934	0	50	ACAA	
COC[C@@](C)(CO)C[C@@H](C)CO	1577175	KQWPPKFUTRANJS-RKDXNWHRSA-N	176.256	0.650	0	50	ACAA	
NC(=O)[C@H](CO)c1ccccc1	1577588	JJCZGVLYNIVKKD-MRVPVSSYSA-N	165.192	0.248	0	50	ACAA	
N[C@H]1CCC[C@@H](C(=O)O)C1	3882829	CKTUXQBZPWBFDX-RITPCOANSA-N	143.186	0.589	0	50	ACAA	in-vitro
Sc1nnc([C@H]2CCCO2)[nH]1	12505152	LBNLLNXAUAPATH-SCSAIBSYSA-N	171.225	0.945	0	50	ACAA	
CCC(=O)N1CCC(N)CC1	19093233	ARECLULLLYMJKA-UHFFFAOYSA-N	156.229	0.346	0	50	ACAA	
CCCNCC(=O)OCC	20056622	JJUSZJBGNONFQT-UHFFFAOYSA-N	145.202	0.549	0	50	ACAA	in-vitro
CCC[C@H]1SC(N)=NC1=O	26806613	VNLVDKJJHGIOPL-SCSAIBSYSA-N	158.226	0.743	0	50	ACAA	
O=C(O)c1csc2nc[nH]c(=O)c12	36226172	OJNWNTNUJCAOSU-UHFFFAOYSA-N	196.187	0.683	0	50	ACAA	in-vitro
NC1CCN(C(=O)C(F)(F)F)CC1	39055216	IMIRFQOBCRHHFT-UHFFFAOYSA-N	196.172	0.498	0	50	ACAA	
CCc1ncc[nH]1	84843279	PQAMFDRRWURCFQ-UHFFFAOYSA-N	96.133	0.972	0	50	ACAA	in-vitro
COC(=O)C1(c2cnccn2)CC1	95742929	VKMOSZNXTFEYKK-UHFFFAOYSA-N	178.191	0.681	0	50	ACAA	
N[C@@H](CC1CC(F)(F)C1)C(=O)O	117357432	CJLBLDSDKVIRFS-YFKPBYRVSA-N	179.166	0.834	0	50	ACAA	
N[C@H](CC1CCCC1)[C@@H](O)C(=O)O	170615433	MVPCVSWLCKMXFN-HTQZYQBOSA-N	187.239	0.340	0	50	ACAA	
COC(=O)c1cnsc1	204287854	YELIYGBMHIGZIN-UHFFFAOYSA-N	143.167	0.930	0	50	ACAA	
O=C1C[C@@H]2CCC(=O)[C@@H]2O1	238630335	UFSVBBFZQJNZLX-MHTLYPKNSA-N	140.138	0.281	0	50	ACAA	
Cn1cncc1C(=O)NC(C)(C)CF	335751502	QQLRTHIGMMSNNK-UHFFFAOYSA-N	199.229	0.898	0	50	ACAA	
C[C@H]1CC[C@@H](N2CCC(=O)CC2)CN1	669382992	QGRHQSMFAVDLJV-VHSXEESVSA-N	196.294	0.792	0	50	ACAA	
COC[C@@H](N)[C@]1(O)CCC(C)(C)C1	958528473	UFEMGVSLVCUDFL-SCZZXKLOSA-N	187.283	0.901	0	50	ACAA	
O=C(O)[C@H]1CCC2(CCOCC2)NC1	1857781161	QOROYAYMNUCGQE-QMMMGPOBSA-N	199.250	0.620	0	50	ACAA	
COC(=O)CCC(=O)O	152993	JDRMYOQETPMYQX-UHFFFAOYSA-N	132.115	0.024	0	50	ACAA	biogenic,in-vitro
COC(=O)c1ccc(CO)nc1	289111	QVLONHSXRWCCAE-UHFFFAOYSA-N	167.164	0.361	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)nc(N)n1	1689925	RBPODCKCNCOCMQ-UHFFFAOYSA-N	153.141	0.065	0	50	ACAA	in-vitro
CC(C)OCCOCCOCCO	2517012	FETMDPWILVCFLL-UHFFFAOYSA-N	192.255	0.437	0	50	ACAA	
O=C1CC2(CCCC2)CC(=O)N1	4031903	YRTHJMQKDCXPAY-UHFFFAOYSA-N	167.208	0.983	0	50	ACAA	in-vitro
Nc1nnc([C@@H]2CCCCN2)s1	4234707	IPNDDECEUVZBTN-YFKPBYRVSA-N	184.268	0.935	0	50	ACAA	in-vitro
CC(=O)NCC[C@H]1CCCCN1	4312820	KAIPSSANSKXTLM-SECBINFHSA-N	170.256	0.655	0	50	ACAA	in-vitro
Cc1cc(NC(=O)[C@@H]2CCOC2)no1	16623128	JQLSGJALAAGRLA-SSDOTTSWSA-N	196.206	0.958	0	50	ACAA	
Cc1nn(C)c(C)c1CCO	19090604	QESMYIFDOLAREQ-UHFFFAOYSA-N	154.213	0.572	0	50	ACAA	in-vitro
COCCN1CCC(N)CC1	19388601	ILMDRDDKNWKCNX-UHFFFAOYSA-N	158.245	0.056	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(N)nn1	21304746	ZVBFSYSSUMGOKQ-UHFFFAOYSA-N	167.168	0.236	0	50	ACAA	in-vitro
CCOC(=O)c1cnc(N)n1C	22000747	CXSLXRSUUJLZBT-UHFFFAOYSA-N	169.184	0.179	0	50	ACAA	in-vitro
O=Cc1cnc(Cl)nc1	22113854	LJYQVOPFBNMTKJ-UHFFFAOYSA-N	142.545	0.943	0	50	ACAA	in-vitro
N[C@@H](CO)c1ccc(F)cc1	34384614	SRQPEYLZIUEVIA-QMMMGPOBSA-N	155.172	0.818	0	50	ACAA	in-vitro
CC1(N)CC1	39348465	VSRXAWSAKJABKW-UHFFFAOYSA-N	71.123	0.498	0	50	ACAA	in-vitro
NCc1c[nH]c(=O)c(Cl)c1	83339690	TUSBQROWQLSLFD-UHFFFAOYSA-N	158.588	0.487	0	50	ACAA	
COC(=O)[C@@H]1CS[C@@H](C(C)C)N1	95221311	HFAMQEIRUQNGKY-BQBZGAKWSA-N	189.280	0.847	0	50	ACAA	
CCOC(=O)CC(C)=O	96014346	XYIBRDXRRQCHLP-UHFFFAOYSA-N	130.143	0.529	0	50	ACAA	endogenous,in-man
O=C1[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@H]2[C@H]1[C@@H]3[C@@H]42	100437730	WTUFOKOJVXNYTJ-MFAOOUEMSA-N	174.199	0.512	0	50	ACAA	
CCO[S@](=O)CC	113293721	GFOMIMIQJHFXDS-SSDOTTSWSA-N	122.189	0.707	0	50	ACAA	
N#CN1CCC[C@H](CO)C1	168168152	IRJCAPXGFZPAOL-ZETCQYMHSA-N	140.186	0.172	0	50	ACAA	
COC(=O)[C@@H]1CCCCN1C#N	168225921	KZYNCOQHVWJDLX-ZETCQYMHSA-N	168.196	0.495	0	50	ACAA	
CN1C[C@@H](C(=O)O)C(F)(F)C1	213864510	DKIZLXNVTNPSPN-BYPYZUCNSA-N	165.139	0.268	0	50	ACAA	
Nc1nc2cc(F)ccn2n1	238608765	RDARJSNGROMZAO-UHFFFAOYSA-N	152.132	0.451	0	50	ACAA	
COC(=O)c1nnc(C2(C)CC2)o1	261331495	VGEPFMKRUUCFLF-UHFFFAOYSA-N	182.179	0.908	0	50	ACAA	
C[C@H](NC(=O)c1cccnc1)[C@@H](C)O	306751156	NDZCGPCPBNYHFF-JGVFFNPUSA-N	194.234	0.581	0	50	ACAA	
C=CC(=O)NCC1=CCOCC1	306940838	CKTXGLDUQBWFHK-UHFFFAOYSA-N	167.208	0.635	0	50	ACAA	
NC[C@@H](O)c1ccc(O)cc1	558	QHGUCRYDKWKLMG-MRVPVSSYSA-N	153.181	0.384	0	50	ACAA	endogenous,world
c1cc[n+]2c(c1)-c1cccc[n+]1CC2	43472	SYJFEGQWDCRVNX-UHFFFAOYSA-N	184.242	0.942	0	50	ACAA	in-vitro
Cc1c(CN)cnn1C	333395	YMMVIBHFGRZKPK-UHFFFAOYSA-N	125.175	0.187	0	50	ACAA	in-vitro
COC(=O)c1nccnc1C(=O)OC	1101990	LZCUPFSEDRWYNU-UHFFFAOYSA-N	196.162	0.050	0	50	ACAA	
N[C@H](CC(=O)O)C(F)(F)F	2168540	XRXQOEWWPPJVII-UWTATZPHSA-N	157.091	0.351	0	50	ACAA	in-vitro
NC[C@H]1CCCC[C@@H]1O	2517003	JGKFBZBVCAWDFD-RQJHMYQMSA-N	129.203	0.496	0	50	ACAA	in-vitro
Nc1cnc2ccccn2c1=O	2575407	XHAZBSUDUIKGRH-UHFFFAOYSA-N	161.164	0.277	0	50	ACAA	in-vitro
Cc1cc(CN)n(C)n1	4298933	DAOWQCXPMWGSBW-UHFFFAOYSA-N	125.175	0.187	0	50	ACAA	in-vitro
NC(=S)NNc1ccccc1	5933796	JDXKTOBMLZLCSB-UHFFFAOYSA-N	167.237	0.847	0	50	ACAA	
Nc1nnc(C2CC2)o1	12804032	BXHGGEZILMHEAM-UHFFFAOYSA-N	125.131	0.529	0	50	ACAA	
FC(F)(F)c1nnc2n1CCNC2	16158473	FMTDZGCPYKWMPT-UHFFFAOYSA-N	192.144	0.400	0	50	ACAA	in-vitro
Sc1ccncn1	16990582	MGAXHFMCFLLMNG-UHFFFAOYSA-N	112.157	0.765	0	50	ACAA	in-vitro
NCCc1noc(C2CC2)n1	19682101	VOAVOYSXTGRPQE-UHFFFAOYSA-N	153.185	0.448	0	50	ACAA	in-vitro
CN1CCN([C@@H]2CCSC2)CC1	22586943	HLTFNMSHGMDKJD-SECBINFHSA-N	186.324	0.739	0	50	ACAA	
CC(=O)c1cc(C)ncn1	26895340	HGCKALAOPJUYBA-UHFFFAOYSA-N	136.154	0.988	0	50	ACAA	
Cc1cnc(N2CCNCC2)s1	26898768	QBAIDZGUOXGFNA-UHFFFAOYSA-N	183.280	0.861	0	50	ACAA	in-vitro
CC(=O)c1ccnc(N)n1	34099693	XDKSEDDZHXZRKQ-UHFFFAOYSA-N	137.142	0.261	0	50	ACAA	
Cn1nnc(-c2ccc(N)c(N)c2)n1	39339350	OMLALAORVAPHCX-UHFFFAOYSA-N	190.210	0.042	0	50	ACAA	
CNC(=O)c1ccc(N)c(F)c1	39434789	WZBSQFIZISUXHQ-UHFFFAOYSA-N	168.171	0.768	0	50	ACAA	in-vitro
CCc1nc(=O)[nH]cc1C	42383879	MFLKSHVKRZWJRO-UHFFFAOYSA-N	138.170	0.641	0	50	ACAA	in-vitro
CC1(O)[C@H]2CC[C@H]1CNC2	118588009	LSXZDFSMECALBQ-BQBZGAKWSA-N	141.214	0.367	0	50	ACAA	
COCc1ccnn1C	169152089	HORSPVOOGUULCJ-UHFFFAOYSA-N	126.159	0.567	0	50	ACAA	
O[C@@H]1CCCN([C@@H]2CCCNC2)C1	223125440	VLHVFQLTMXOXJI-NXEZZACHSA-N	184.283	0.195	0	50	ACAA	
COC(=O)[C@H]1CC[C@H](C(N)=O)CC1	255188459	KADKWAIHQUVCCO-LJGSYFOKSA-N	185.223	0.451	0	50	ACAA	
CCOC(=O)CC(=O)[C@@H]1C[C@H]1F	261508741	WKEXZXHWDVGSCK-PHDIDXHHSA-N	174.171	0.867	0	50	ACAA	
C[C@H]1C[C@H](N)CN1CCF	306739676	AYRPKQAWJCEUPB-BQBZGAKWSA-N	146.209	0.377	0	50	ACAA	
O=C1CC[C@@H]([C@H](O)C(F)(F)F)CN1	1775955962	CQMJPVQOMPOEFM-XINAWCOVSA-N	197.156	0.436	0	50	ACAA	
CC(C)[C@@H]1CN2C[C@@H](N)C[C@H]2CO1	1800411754	NMULDQBAJUZEQX-GUBZILKMSA-N	184.283	0.443	0	50	ACAA	
COc1cccc(C(N)=O)c1OC	398787	SDYIZAANGZBOSO-UHFFFAOYSA-N	181.191	0.803	0	50	ACAA	in-vitro
OCc1ccc(CO)cc1	404295	BWVAOONFBYYRHY-UHFFFAOYSA-N	138.166	0.671	0	50	ACAA	in-vitro
NC[C@H](O)c1cccs1	1593001	LOULKRKJFMPTJQ-YFKPBYRVSA-N	143.211	0.740	0	50	ACAA	in-vitro
O=C(O)[C@H](O)c1ccccc1F	2525446	WWSRHIZZWWDONI-SSDOTTSWSA-N	170.139	0.944	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](O)C(F)(F)F	2548173	SWCOLXVCLKJGEA-GSVOUGTGSA-N	172.102	0.473	0	50	ACAA	in-vitro
COC(=O)C1=CC[C@@H]2O[C@@H]2C1	32214307	UULQKSMVRFWMGD-NKWVEPMBSA-N	154.165	0.647	0	50	ACAA	
Nc1ncc(F)s1	34179225	HUUPNPWVDMNTAH-UHFFFAOYSA-N	118.136	0.864	0	50	ACAA	in-vitro
CC1(C)CCC(=O)N1	34925175	UUTGCNVYKLQLRV-UHFFFAOYSA-N	113.160	0.675	0	50	ACAA	
NCc1ccc(N2CC[C@H](O)C2)nc1	42783585	YNKBNICRXSBDBT-VIFPVBQESA-N	193.250	0.111	0	50	ACAA	
COC(=O)[C@@H](N)C(C)C	54954741	CEMZBWPSKYISTN-YFKPBYRVSA-N	131.175	0.143	0	50	ACAA	biogenic,in-vitro
NCc1cncc(Cl)n1	85224518	ODFNSYFUAVUKRF-UHFFFAOYSA-N	143.577	0.589	0	50	ACAA	
C[C@H](C(=O)O)n1ccnc1	95923565	SFWQHFXRVMKCLS-RXMQYKEDSA-N	140.142	0.529	0	50	ACAA	in-vitro
O=C1[C@@H]2C[C@@H]3[C@@H]1OC[C@@H]3C2	196474914	QRFFKYMDZIKTTG-TYQACLPBSA-N	138.166	0.610	0	50	ACAA	
c1nc(N2CCC2)c2[nH]cnc2n1	197371642	ACPXQMYLXLKGKU-UHFFFAOYSA-N	175.195	0.563	0	50	ACAA	in-vitro
O=C1CCC[C@@H](n2nccn2)C1	238589757	JSXANBZZRXGOKJ-SSDOTTSWSA-N	165.196	0.962	0	50	ACAA	
OCc1cccc2ncnn12	238727557	ISVIXKFGUKQEJO-UHFFFAOYSA-N	149.153	0.222	0	50	ACAA	
O=C1CCC(=O)N(CC2CC2)CC1	252497661	QMINNEFYQVYJBM-UHFFFAOYSA-N	181.235	0.978	0	50	ACAA	
CC1(C)[C@@H](O)N(O)C=C[N+]1=O	334139184	TUYLVZTXFFNOIZ-RXMQYKEDSA-N	159.165	0.038	0	50	ACAA	
N[C@@H](c1ccsc1)C1(O)CNC1	958527900	IJBKEDLANRPBET-ZETCQYMHSA-N	184.264	0.082	0	50	ACAA	
COC(=O)c1cncc2c1CC(=O)N2	1537810994	XNFLGAUWAPVNIS-UHFFFAOYSA-N	192.174	0.363	0	50	ACAA	
COCc1nc2c(o1)CCNC2	1857782918	CPHXEVNNDRQRPL-UHFFFAOYSA-N	168.196	0.467	0	50	ACAA	
COC(=O)c1ccc2n[nH]nc2c1	71469	ZMMBQCILDZFYKX-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
N[C@@H]1C=CC=C(C(=O)O)C1	968069	KFNRJXCQEJIBER-ZCFIWIBFSA-N	139.154	0.285	0	50	ACAA	in-vivo,metabolite
COC(=O)c1n[nH]nc1Cl	1235058	FTUOGIDBNRPVFI-UHFFFAOYSA-N	161.548	0.245	0	50	ACAA	in-vitro
CSC(C)=O	2004049	OATSQCXMYKYFQO-UHFFFAOYSA-N	90.147	0.896	0	50	ACAA	endogenous,in-man
NC(=O)c1cc(N)ccc1F	2243177	DGQLTQZWCJJIRU-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	in-vitro
O=C(O)CN1CCSCC1	2513804	ZAWRBDOBSINDEP-UHFFFAOYSA-N	161.226	0.120	0	50	ACAA	in-vitro
O=c1[nH]c2ccc(O)cc2c(=O)o1	2569655	JYDXUDOZEQAXBH-UHFFFAOYSA-N	179.131	0.187	0	50	ACAA	in-vitro
O=C(O)[C@H](O)Cc1cccnc1	4899904	WPGXGEDJKQOMAV-SSDOTTSWSA-N	167.164	0.070	0	50	ACAA	in-vitro
Cc1n[nH]c(N)c1Cl	12356776	FRXHUIQTYMOZLO-UHFFFAOYSA-N	131.566	0.954	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)c1ccc(OC)cc1	20247045	CHXXZNYVXXJUSN-VIFPVBQESA-N	195.218	0.868	0	50	ACAA	biogenic,in-vitro
C1C[C@@H]2NCCO[C@H]2C1	20262965	FVHPPCBSLJVBQR-BQBZGAKWSA-N	127.187	0.527	0	50	ACAA	in-vitro
OCc1ccnc(F)c1	35570002	IAFXOPAZVVMMLE-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	in-vitro
CCOC(=O)c1ccnnc1O	39216093	IIAVVOGGKSJORS-UHFFFAOYSA-N	168.152	0.359	0	50	ACAA	in-vitro
COC(=O)c1cnnc(Cl)c1	40448871	QYQHGLKSLGUINZ-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
CC(=O)c1cnc(NC#N)nc1C	66324822	LMKIIRULHUHYLD-UHFFFAOYSA-N	176.179	0.881	0	50	ACAA	
CCOC(=O)[C@@H]1CCC(=O)N(C)C1	96032223	UYUSOAYYUUQKSY-SSDOTTSWSA-N	185.223	0.418	0	50	ACAA	
COC(=O)[C@H]1CC[C@H](N)CC1	100007356	FFKGMXGWLOPOAO-KNVOCYPGSA-N	157.213	0.677	0	50	ACAA	in-vitro
O[C@H]1C[C@H]2CCCCN2C1	101724924	JNCBPYOPMRTLKR-SFYZADRCSA-N	141.214	0.606	0	50	ACAA	in-vitro
C[C@H]1C=C[C@@H](C)[C@H]2NC(=O)[C@@H]12	216345690	PBSLTWLFGSEETL-FKSUSPILSA-N	151.209	0.943	0	50	ACAA	
CO[C@@H]1CCN(c2cncc(N)n2)C1	234775909	GPAXYMAPOWMYAZ-SSDOTTSWSA-N	194.238	0.284	0	50	ACAA	
O=C(O)CCC12CC(CN1)C2	584883096	UDUDQFLLDZFHFX-UHFFFAOYSA-N	155.197	0.603	0	50	ACAA	
N[C@@H](C1CCC1)C1(O)CCOCC1	958528598	WDZJEYBENQRXMG-VIFPVBQESA-N	185.267	0.655	0	50	ACAA	
CN1CCCN2CCCN=C12	155035	OEBXWWBYZJNKRK-UHFFFAOYSA-N	153.229	0.384	0	50	ACAA	in-vitro
[O-][n+]1ccc(Cl)cc1	407058	DPJVRASYWYOFSJ-UHFFFAOYSA-N	129.546	0.973	0	50	ACAA	in-vitro
C[C@H](CCC(=O)O)CC(=O)O	1589760	SYEOWUNSTUDKGM-RXMQYKEDSA-N	160.169	0.962	0	50	ACAA	in-vitro
O=C(O)CCCNC(=O)C(F)(F)F	1732852	KTYYDHOWWCVUQJ-UHFFFAOYSA-N	199.128	0.530	0	50	ACAA	
NC[C@H](C(=O)O)C(F)(F)F	2525243	JTVNVXKFDGVLJA-UWTATZPHSA-N	157.091	0.208	0	50	ACAA	in-vitro
CC1=C2NC(=O)CCN2C=CC1	2527921	KPLGMHCHNZIWDX-UHFFFAOYSA-N	164.208	0.957	0	50	ACAA	
CN(C)CN(C)C	19230186	VGIVLIHKENZQHQ-UHFFFAOYSA-N	102.181	0.067	0	50	ACAA	
CCC[C@@H]1CNC(=O)C1	34241959	NCBVCRLVTCSQAG-LURJTMIESA-N	127.187	0.923	0	50	ACAA	in-vitro
CNC(=O)Cc1cccc(OC)c1	48312890	JVWJVGKRKSSQDG-UHFFFAOYSA-N	179.219	0.984	0	50	ACAA	
NC1(CN2CCCC2)CC1	74934379	MGCJZBYRTULQSR-UHFFFAOYSA-N	140.230	0.574	0	50	ACAA	
NC(=O)Cc1ccc(F)cc1F	78759595	SJSQINDQCWKFAM-UHFFFAOYSA-N	171.146	0.993	0	50	ACAA	
COc1ccc(OC)c(C=O)n1	140640535	AIADNFCJHLUCEV-UHFFFAOYSA-N	167.164	0.911	0	50	ACAA	
CO[C@@]1(c2nccn2C)CCNC1	1536219815	IEHKJBBQUISTEE-VIFPVBQESA-N	181.239	0.255	0	50	ACAA	
CCC1(Cn2ccnn2)COC1	1614994496	YPCMINKBCXLQKF-UHFFFAOYSA-N	167.212	0.705	0	50	ACAA	
O[C@H]1CCN[C@@H]2CC[C@H]12	1857780009	SVALBLDPKVJOCR-XVMARJQXSA-N	127.187	0.119	0	50	ACAA	
O=c1oc2c(O)cccc2c(O)c1O	18453	OJIYXYUCRVFSRV-UHFFFAOYSA-N	194.142	0.910	0	50	ACAA	biogenic,in-vitro
Cc1ccc(O)c(CO)n1	152878	PAGTXDLKXRBHFL-UHFFFAOYSA-N	139.154	0.588	0	50	ACAA	in-vitro
O[C@@H]1CN2CCC1CC2	158082	IVLICPVPXWEGCA-SSDOTTSWSA-N	127.187	0.073	0	50	ACAA	in-vitro
COC(=O)c1cc(O)ccc1N	336007	DWBKSTKVIIRFHL-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	in-vitro
C[C@@H]1CCCC(=O)N1	5735600	XPMMAKUHNMSONL-RXMQYKEDSA-N	113.160	0.675	0	50	ACAA	
COc1cncc(C(=O)O)c1	8472463	VDZUWTLBWRZRTR-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	in-vitro
CCc1[nH]ncc1C(=O)O	8700063	XUSKPMMPOGGMKA-UHFFFAOYSA-N	140.142	0.670	0	50	ACAA	
COC(=O)CN1CCC(C)CC1	14193624	FHGBJZGJGNTNDT-UHFFFAOYSA-N	171.240	0.891	0	50	ACAA	
CN1CCc2n[nH]c(C(=O)O)c2C1	21952946	GJMHCCXFOSICSE-UHFFFAOYSA-N	181.195	0.096	0	50	ACAA	
COC(=O)[C@@H]1CCc2cncn2C1	38973497	SKHKESZMMHHOIE-SSDOTTSWSA-N	180.207	0.619	0	50	ACAA	in-vitro
C1CO[C@@H](C2CC2)CN1	57218945	VOJNVOZYKCIITR-SSDOTTSWSA-N	127.187	0.385	0	50	ACAA	in-vitro
O=c1[nH]nc2c(Cl)cccn12	72264983	OUFUWBXNPZHZMI-UHFFFAOYSA-N	169.571	0.676	0	50	ACAA	in-vitro
Nc1c[nH]nc1Br	80499372	AEQPCNLUSNRCHM-UHFFFAOYSA-N	161.990	0.754	0	50	ACAA	in-vitro
C[C@@]12CNC[C@H]1C2	104608265	DHAYFFGRLUYHGO-PHDIDXHHSA-N	97.161	0.616	0	50	ACAA	
COC(=O)[C@H]1CCN[C@H](C)C1	107455881	LMRCYTXOCDKRRY-RQJHMYQMSA-N	157.213	0.548	0	50	ACAA	
Cn1nc(C(F)F)nc1N	128231468	GDVXVFWIDMWGHU-UHFFFAOYSA-N	148.116	0.335	0	50	ACAA	
CC1(C)C[C@H](CO)CCN1	215152195	IPAATFAMYCOKBO-SSDOTTSWSA-N	143.230	0.757	0	50	ACAA	
C/C(=C\C(=O)O)P(=O)(O)O	224988549	VFHPKRBLCTUMIO-NSCUHMNNSA-N	166.069	0.153	0	50	ACAA	
C[C@@]12[C@H]3[C@@H]4[C@@H]3[C@H]3[C@@H](O)[C@H]4[C@@H]1[C@H]32	253596333	QCRQAKPKBQFYMW-CQTXNKDGSA-N	148.205	0.735	0	50	ACAA	
O=c1ccn(-c2ccncc2)[nH]1	306278178	PNBRASLHLCHSEL-UHFFFAOYSA-N	161.164	0.561	0	50	ACAA	
Cn1ccnc1-c1c[nH]c(=O)cn1	669378751	LEYSTTSSKVOTTQ-UHFFFAOYSA-N	176.179	0.170	0	50	ACAA	
C[C@@H](N)C1(n2ccnn2)CC1	1775955364	OOBJBMXZIZTAHV-ZCFIWIBFSA-N	152.201	0.114	0	50	ACAA	
O=C(O)Cc1ccccc1CC(=O)O	388203	MMEDJBFVJUFIDD-UHFFFAOYSA-N	194.186	0.941	0	50	ACAA	in-vitro
C[C@]1(c2ccccc2)CC(=O)NC1=O	404264	UDESUGJZUFALAM-LLVKDONJSA-N	189.214	0.991	0	50	ACAA	in-vitro
Nc1ccnc(Cl)n1	1595944	LPBDZVNGCNTELM-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
CN(C)C[C@@H]1CC[C@@H](CN(C)C)C1=O	1670752	WSFGETDXBRYWCT-UWVGGRQHSA-N	198.310	0.705	0	50	ACAA	
O=C1CC(C(=O)O)C1	4228181	IENOFRJPUPTEMI-UHFFFAOYSA-N	114.100	0.050	0	50	ACAA	in-vitro
CC(C)(C)[C@@H](N)CC(=O)O	4262585	MIMSUZKTGRXZNZ-YFKPBYRVSA-N	145.202	0.835	0	50	ACAA	in-vitro
COC(=O)c1ccnnc1	12359421	IJFLWNYKGMQQOW-UHFFFAOYSA-N	138.126	0.263	0	50	ACAA	in-vitro
Cn1nc2c(c1N)CCC2	12504958	GEWGAHBJEYYFKI-UHFFFAOYSA-N	137.186	0.491	0	50	ACAA	in-vitro
CCOC(=O)c1ncoc1COC	43304321	IGYLNGLWLOLCLC-UHFFFAOYSA-N	185.179	0.998	0	50	ACAA	
NCc1cccc2ccnn12	66354402	XXNGBAGZEYIERT-UHFFFAOYSA-N	147.181	0.793	0	50	ACAA	in-vitro
CC(=O)c1cnc(C)nc1	82410876	TWNSRXTUWVTDNM-UHFFFAOYSA-N	136.154	0.988	0	50	ACAA	in-vitro
O=S1(=O)C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1	100991092	QXFZZULXEGYJJE-RBXMUDONSA-N	184.260	0.853	0	50	ACAA	
CC(=O)[C@@H]1[C@@H](O)C[C@H]2CC[C@H]1N2C	103677193	YQBQEOUKOBDAMW-IMSYWVGJSA-N	183.251	0.419	0	50	ACAA	
COCc1cc(O)n(C)n1	116396554	QBDNHYALNVPTFA-UHFFFAOYSA-N	142.158	0.272	0	50	ACAA	
OCc1nccc2c1OCCO2	145222512	SRYDSVKMASXIBR-UHFFFAOYSA-N	167.164	0.345	0	50	ACAA	
C1CCN2C[C@H](c3nn[nH]n3)C[C@H]2C1	521396185	PGRSRQOTFZDKNT-HTQZYQBOSA-N	193.254	0.542	0	50	ACAA	
C[C@@H]1C[C@@H](CN)CCS1(=O)=O	1772716933	HTJHILIKRMXLKR-RQJHMYQMSA-N	177.269	0.158	0	50	ACAA	
CN(C)CC(C)(C)CO	1596206	PYEWZDAEJUUIJX-UHFFFAOYSA-N	131.219	0.567	0	50	ACAA	
Nc1cc(=S)[nH]c(N)n1	2141058	SOUUDGAWOJKDRN-UHFFFAOYSA-N	142.187	0.304	0	50	ACAA	in-vitro
C[C@H](CN)CCCN	2560382	JZUHIOJYCPIVLQ-LURJTMIESA-N	116.208	0.320	0	50	ACAA	in-vitro
O=C(O)CC[C@@H]1CCC(=O)N1	4046417	CSBJIXVKDCZBPF-YFKPBYRVSA-N	157.169	0.130	0	50	ACAA	biogenic
CCNCCNCC	19366278	CJKRXEBLWJVYJD-UHFFFAOYSA-N	116.208	0.205	0	50	ACAA	in-vitro
NC1(CN2CCOCC2)CCCCC1	19727532	FRCQVIXJQKSHHF-UHFFFAOYSA-N	198.310	0.980	0	50	ACAA	in-vitro
CN1C(=O)Cc2cc(O)ccc21	32501222	JUPNUOIZFNVFOB-UHFFFAOYSA-N	163.176	0.911	0	50	ACAA	in-vitro
Cc1ccc(CO)nc1	35570290	HYOBIUULDPLKIE-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
Cc1cc2c(cc1N)C(=O)NC2=O	49584998	LPZKZQICLYRDON-UHFFFAOYSA-N	176.175	0.461	0	50	ACAA	
CCOc1nccnc1C(=O)O	54552782	NKLLDNPMUSPAHX-UHFFFAOYSA-N	168.152	0.574	0	50	ACAA	
Cc1nccnc1[S@@](C)=O	66322745	PBBIZCRERZBLCB-JTQLQIEISA-N	156.210	0.522	0	50	ACAA	
CC1(O)CC(C(=O)O)C1	77028573	GJFHHQJYZGSYSR-UHFFFAOYSA-N	130.143	0.232	0	50	ACAA	
FC1(F)C[C@@H]2CNC[C@@H]21	91305859	GETFYARBJRZNMZ-UHNVWZDZSA-N	133.141	0.861	0	50	ACAA	
OCc1ccn(-c2ccc(F)cn2)n1	144652709	CTACXYVHMSKGBN-UHFFFAOYSA-N	193.181	0.899	0	50	ACAA	
CCOC(=O)CC(=O)[C@@H]1C[C@@H]1F	261361485	WKEXZXHWDVGSCK-RITPCOANSA-N	174.171	0.867	0	50	ACAA	
COC(=O)N1C[C@H]2CC[C@H]1[C@H](N)C2	306384657	ZNARIJZRRURANQ-RNJXMRFFSA-N	184.239	0.564	0	50	ACAA	
O=C(O)c1ncc([C@H]2CCOC2)cn1	675069996	OCMHZYOGCMFWJI-LURJTMIESA-N	194.190	0.679	0	50	ACAA	
C[C@@](N)(CC(=O)O)C(F)F	686862287	WNVHBZHBCLTLTQ-RXMQYKEDSA-N	153.128	0.444	0	50	ACAA	
C1=C[C@H]2COC[C@H]2NC1	1772715692	QYMYVIVDOMONRZ-NKWVEPMBSA-N	125.171	0.161	0	50	ACAA	
C=CC(=O)NCC[C@@H]1COCCO1	1875367851	STUNNJUVUDIOPM-MRVPVSSYSA-N	185.223	0.094	0	50	ACAA	
COc1ccc(C(=O)O)c(OC)n1	389808	SDJQZCSCHUIITF-UHFFFAOYSA-N	183.163	0.797	0	50	ACAA	in-vitro
CC(=O)CCCOC(C)=O	1587833	QYAHGDMPUORRQD-UHFFFAOYSA-N	144.170	0.919	0	50	ACAA	
CC(C)S(=O)(=O)O	1680418	HNDXKIMMSFCCFW-UHFFFAOYSA-N	124.161	0.283	0	50	ACAA	in-vitro
O=C(O)CNC1CCCCC1	1734295	OQMYZVWIXPPDDE-UHFFFAOYSA-N	157.213	0.993	0	50	ACAA	in-vitro
COC(=O)[C@@H](CO)c1ccccc1	2045519	OLEWRQVKIUHEJP-VIFPVBQESA-N	180.203	0.936	0	50	ACAA	
CN1C(=O)COc2cc(N)ccc21	3884427	JVYJTIARQJQCKK-UHFFFAOYSA-N	178.191	0.624	0	50	ACAA	in-vitro
COC(=O)c1ncccn1	4099279	JOQJEWAXHQDQAG-UHFFFAOYSA-N	138.126	0.263	0	50	ACAA	in-vitro
NCc1cccc(C(=O)O)c1	4202416	GSWYUZQBLVUEPH-UHFFFAOYSA-N	151.165	0.844	0	50	ACAA	in-vitro
CC(=O)C1CCN(C)CC1	5601891	OOMMIHGVMHRTMK-UHFFFAOYSA-N	141.214	0.917	0	50	ACAA	
CN1CCC(O)(c2cccnc2)CC1	6273989	GHHFIXSVTXTKTH-UHFFFAOYSA-N	192.262	0.995	0	50	ACAA	
C[C@H](OC(C)(C)C)[C@@H](N)C(=O)O	8575909	NMJINEMBBQVPGY-NTSWFWBYSA-N	175.228	0.602	0	50	ACAA	in-vitro
Oc1cccnc1O	12243851	GGOZGYRTNQBSSA-UHFFFAOYSA-N	111.100	0.493	0	50	ACAA	in-vitro
CCc1noc(CN)n1	19088028	FDWYISIKXAASEG-UHFFFAOYSA-N	127.147	0.091	0	50	ACAA	
CNC(=O)c1ccc(CN)cc1	20282339	XRVLSHWAKUDIPM-UHFFFAOYSA-N	164.208	0.505	0	50	ACAA	in-vitro
COc1nc(OC)c2[nH]ccc2n1	33835391	GXIYYDQWNQWIBQ-UHFFFAOYSA-N	179.179	0.975	0	50	ACAA	in-vitro
CC[C@H](N)c1nc(C)no1	35411468	RRHJAYOVZXARSL-YFKPBYRVSA-N	141.174	0.788	0	50	ACAA	
OC1(c2ccccc2)CNC1	38915951	BCCJGJCXMIOABO-UHFFFAOYSA-N	149.193	0.477	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)c(C=O)c1	66325577	VNDSSJJSVMYZKF-UHFFFAOYSA-N	179.175	0.868	0	50	ACAA	in-vitro
C=CC(=O)NCCC(=O)NCC(C)C	158569494	RKWQLFIAIYUJQX-UHFFFAOYSA-N	198.266	0.451	0	50	ACAA	
CNC(=O)c1ccc(CC(=O)O)cc1	220777414	HWLSEOZNHYVOHR-UHFFFAOYSA-N	193.202	0.673	0	50	ACAA	
Cn1ccnc1[C@H]1C[C@H](N)CCO1	299805188	BZFBHNLGVKEULM-HTQZYQBOSA-N	181.239	0.599	0	50	ACAA	
COC[C@@]1(N)COc2ccccc2C1	306195170	HVTCHUZKMRUOCB-LLVKDONJSA-N	193.246	0.965	0	50	ACAA	
COC(=O)[C@@]1(CN)C[C@H]1C1CC1	601014760	BPYFLUFKCCEQNW-IONNQARKSA-N	169.224	0.534	0	50	ACAA	
C=CC(=O)NC[C@@H]1CC(C2CC2)=NO1	1875368360	LIOXGIHOMGEYSU-QMMMGPOBSA-N	194.234	0.844	0	50	ACAA	
N[C@@H](Cc1ccsc1)C(=O)O	334439	VOIZSAUUYAGTMS-LURJTMIESA-N	171.221	0.703	0	50	ACAA	
CC(=O)OC1CCC(O)CC1	398362	RUYPDZUOLYBUBS-UHFFFAOYSA-N	158.197	0.853	0	50	ACAA	
CCCCOC(N)=O	1555339	SKKTUOZKZKCGTB-UHFFFAOYSA-N	117.148	0.882	0	50	ACAA	in-vitro
CNC(=S)N(C)C	1564460	JAEZSIYNWDWMMN-UHFFFAOYSA-N	118.205	0.052	0	50	ACAA	
CCNc1nncs1	1680369	PINNQKFNRKECFX-UHFFFAOYSA-N	129.188	0.970	0	50	ACAA	
CC1=NCCCCN1	3124797	YSMWZGUYANZCOM-UHFFFAOYSA-N	112.176	0.788	0	50	ACAA	
Cc1ccc(C[C@@H](N)C(=O)O)c(O)c1	4796110	LYZUELBLUFTYAN-MRVPVSSYSA-N	195.218	0.655	0	50	ACAA	
O=C1Nc2cc(O)ccc2C1=O	14455608	OPHRQXIPRXFPJF-UHFFFAOYSA-N	163.132	0.527	0	50	ACAA	in-vitro
O=Cc1cnc2n1CCC2	16124516	YLRKWLSCHSHVRE-UHFFFAOYSA-N	136.154	0.642	0	50	ACAA	in-vitro
C[C@H]1CN(C[C@@H]2CCCN2)C[C@@H](C)O1	20071729	PJIJYQDLQDIDLD-AXFHLTTASA-N	198.310	0.848	0	50	ACAA	in-vitro
CC(C)CN1CCNC[C@H]1CCO	23093894	NNAAOOJKIVHSHV-SNVBAGLBSA-N	186.299	0.299	0	50	ACAA	in-vitro
N[C@@H]1CCN(C2CC2)C1	31996438	PISMTKYGUDKXTE-ZCFIWIBFSA-N	126.203	0.182	0	50	ACAA	in-vitro
CC(=O)[C@H]1NCCS1	33605538	UCCSPJPIAZEQQQ-YFKPBYRVSA-N	131.200	0.238	0	50	ACAA	
CCc1n[nH]c(O)c1CCN	34792378	AFTMBKTUAVFFQB-UHFFFAOYSA-N	155.201	0.179	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)C(F)(F)F	43464572	CLPSWBHEWJZMBS-VKHMYHEASA-N	171.118	0.439	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CS[C@H](C(C)C)N1	95221310	HFAMQEIRUQNGKY-NKWVEPMBSA-N	189.280	0.847	0	50	ACAA	
CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	101365644	GRFVWXQJEITYKK-NGJRWZKOSA-N	195.218	0.169	0	50	ACAA	
COCc1cc(C(=O)O)on1	113429679	FKUFYGCJOJADGN-UHFFFAOYSA-N	157.125	0.519	0	50	ACAA	
COC(=O)C1C[C@H](C)N[C@@H](C)C1	197532475	SCSANXWNALCTOF-BQBZGAKWSA-N	171.240	0.936	0	50	ACAA	
Cc1c(N)cccc1-n1cn[nH]c1=O	225395280	WZYLURLPAXETHY-UHFFFAOYSA-N	190.206	0.451	0	50	ACAA	in-vitro
C[C@@H]1C[C@@]2(CCO1)CNC[C@@H](C)O2	238860540	ZVKOJCDGGWSBNL-BBBLOLIVSA-N	185.267	0.932	0	50	ACAA	in-vitro
O[C@@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@@H]2[C@@H]1[C@@H]3[C@@H]24	247715193	MQOQCAIOFDSDDH-USTMQUJSSA-N	180.272	0.973	0	50	ACAA	
N[C@@H](C1CC1)C1(O)CCSCC1	958528264	LVPLUDPCEBYGQQ-QMMMGPOBSA-N	187.308	0.982	0	50	ACAA	
CN(C)CCCCO	1648980	QCTOLMMTYSGTDA-UHFFFAOYSA-N	117.192	0.321	0	50	ACAA	in-vitro
CNC1=N[C@@H]2CCCC[C@H]2O1	1694107	BHOYTPLTOGANMK-RNFRBKRXSA-N	154.213	0.903	0	50	ACAA	
O=C1NC[C@H](C(F)(F)F)C(=O)N1	2584295	ACYJXCFDMOGNSM-REOHCLBHSA-N	182.101	0.004	0	50	ACAA	
O=C(O)CC[C@H]1CCC(=O)N1	4046420	CSBJIXVKDCZBPF-RXMQYKEDSA-N	157.169	0.130	0	50	ACAA	biogenic
CC1(C)OC[C@H](CN)O1	4716345	HXOYWCSTHVTLOW-YFKPBYRVSA-N	131.175	0.097	0	50	ACAA	
O[C@@H]1CCCO1	5134655	JNODDICFTDYODH-BYPYZUCNSA-N	88.106	0.115	0	50	ACAA	in-vitro
Cc1[nH]cnc1CO	6645459	AXJZCJSXNZZMDU-UHFFFAOYSA-N	112.132	0.210	0	50	ACAA	in-vitro
Cc1noc(CCC(=O)O)n1	12505439	MBAYLWWSEVELLJ-UHFFFAOYSA-N	156.141	0.395	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)CC	13346971	KXSBWGSJFSEIED-RXMQYKEDSA-N	131.175	0.287	0	50	ACAA	in-vitro
CCc1nc(CN)no1	14628920	SJRULIJIBRDNGB-UHFFFAOYSA-N	127.147	0.091	0	50	ACAA	in-vitro
COCC[C@H]1CNCCO1	19090941	JNWROOKZZWOBBE-ZETCQYMHSA-N	145.202	0.011	0	50	ACAA	in-vitro
CC[C@H]1CNC(=O)C1	19091884	ZBCUGJNJBOSHIA-RXMQYKEDSA-N	113.160	0.533	0	50	ACAA	in-vitro
CCN(CC)OCCC(=O)O	45069038	RQHBNQKNFNNOBY-UHFFFAOYSA-N	161.201	0.735	0	50	ACAA	
OC1(C(F)(F)F)CC2(CNC2)C1	57218918	VJULAXOPUSEOFN-UHFFFAOYSA-N	181.157	0.663	0	50	ACAA	in-vitro
O=c1ccc2ccc(=O)oc2[nH]1	71774134	LOXDOCYQTDXCRO-UHFFFAOYSA-N	163.132	0.481	0	50	ACAA	
c1ccc(CCNC2=NCCN2)nc1	96026929	GKPHHUSJYAQDCU-UHFFFAOYSA-N	190.250	0.173	0	50	ACAA	
COC(=O)c1ccc(=O)n2c1NCC2	100027353	FVOLRKSOYQWGFV-UHFFFAOYSA-N	194.190	0.060	0	50	ACAA	
FC1[C@H]2CC[C@H]1CNC2	103531768	UWAFQEJUAHJCMU-WDSKDSINSA-N	129.178	0.954	0	50	ACAA	
COC[C@@]1(C(=O)O)CCCNC1	160587339	XBAMEUGXJUVNBY-MRVPVSSYSA-N	173.212	0.087	0	50	ACAA	
N[C@@H](CC1CCCC1)[C@@H](O)C(=O)O	170615432	MVPCVSWLCKMXFN-JGVFFNPUSA-N	187.239	0.340	0	50	ACAA	
C[C@H]1CN(C)C(=O)CC1=O	196536962	KTVOSJVOLHNLGX-YFKPBYRVSA-N	141.170	0.054	0	50	ACAA	in-vitro
C[C@]1(CF)CCNC1	197134210	GLRJAOQVPWTHNB-ZCFIWIBFSA-N	117.167	0.956	0	50	ACAA	
Cc1oc(=O)ccc1C(=O)O	214457660	SFORAEUKIGXMPR-UHFFFAOYSA-N	154.121	0.646	0	50	ACAA	
COC(=O)[C@H]1CNC[C@@H]1C(F)F	238333230	KKBIXEUOAPPUHY-WHFBIAKZSA-N	179.166	0.260	0	50	ACAA	
CCOC(=O)[C@@H](F)[C@H]1CCNC1	260944079	ZVUDYIXTIYAWSV-BQBZGAKWSA-N	175.203	0.497	0	50	ACAA	
NC12CC(Cl)(C1)C2	642813701	UBDMCGLTLPKOSN-UHFFFAOYSA-N	117.579	0.859	0	50	ACAA	
CC(C)(C)[C@@H]1C[C@@](C)(O)C(=O)N1	1857780614	XUFCEWRRPIVJEB-IMTBSYHQSA-N	171.240	0.672	0	50	ACAA	
CNC(=O)Cc1nc2ccccc2[nH]1	290077	WBDQLRXJVMQIJC-UHFFFAOYSA-N	189.218	0.851	0	50	ACAA	
COC(=O)CCCCCN	2168183	TZJVWRXHKAXSEA-UHFFFAOYSA-N	145.202	0.679	0	50	ACAA	
CC[C@H](C)NC(C)=O	3163200	FILVHGGOUFZULB-YFKPBYRVSA-N	115.176	0.921	0	50	ACAA	
c1cnc2c(c1)CNC2	4203917	SJMNQXLXIIXDDS-UHFFFAOYSA-N	120.155	0.685	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)N(C)C	13347096	SURVRMRLLSFWHA-YFKPBYRVSA-N	131.175	0.411	0	50	ACAA	in-vitro
CS(=O)(=O)Nc1ncccc1O	21953365	HVICPRDZEQGIAD-UHFFFAOYSA-N	188.208	0.159	0	50	ACAA	in-vitro
C[C@H]1CN(CCO)C[C@H](C)O1	25623964	VAFPVCCEXLHAGE-YUMQZZPRSA-N	159.229	0.088	0	50	ACAA	in-vitro
c1nc2c(s1)CNCC2	36140939	QSLDIPUHQBHQGY-UHFFFAOYSA-N	140.211	0.789	0	50	ACAA	in-vitro
NCC[C@H](O)C(F)(F)F	37179501	VRZHVYTYYVVFSE-VKHMYHEASA-N	143.108	0.258	0	50	ACAA	in-vitro
CCOC(=O)c1oc(N)nc1C	38537247	LACXTUNIUGNJDW-UHFFFAOYSA-N	170.168	0.742	0	50	ACAA	in-vitro
C[C@@H]1COC[C@@H]1CO	66054516	QPINGVLALQINHU-RITPCOANSA-N	116.160	0.261	0	50	ACAA	in-vitro
CN1C(=O)CO[C@H]2CCCC[C@@H]21	95707333	HZIZQFKOPQTSSA-YUMQZZPRSA-N	169.224	0.786	0	50	ACAA	
OC[C@H]1CCc2nccn2C1	116886647	DWYMYNMGSYJRQJ-ZETCQYMHSA-N	152.197	0.438	0	50	ACAA	
CC(C)(CN1C(=O)C=CC1=O)C(=O)O	167900595	DNSYNXUKPMCWLB-UHFFFAOYSA-N	197.190	0.022	0	50	ACAA	
CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1	225473144	BWXPSNQOWXFCJF-LPEHRKFASA-N	185.267	0.790	0	50	ACAA	in-vitro
CC(C)C(=O)NC[C@@]1(C)CCNC1	238195422	OFJRDTGSUHJIEU-JTQLQIEISA-N	184.283	0.758	0	50	ACAA	
C[C@@H]1C[C@@H](O)c2nccn21	238855248	QYVWIEFTVUCTOJ-PHDIDXHHSA-N	138.170	0.881	0	50	ACAA	in-vitro
O[C@H]1C[C@@H]2[C@@H]3[C@H]4[C@@H]5C[C@H](O)[C@@H]([C@H]14)[C@H]2[C@@H]35	247854414	ISGSXXAFZPIHMC-WLKUGORSSA-N	192.258	0.486	0	50	ACAA	
N[C@H]1C[C@@H]2CC[C@H](C1)O2	253496151	LTDXJGJQKVIVHB-POBXSPIYSA-N	127.187	0.655	0	50	ACAA	
CCOC(=O)[C@@H]1CC(C)=NNC1=O	306147551	NLNKCAKEUDJRPA-ZCFIWIBFSA-N	184.195	0.062	0	50	ACAA	
COC(=O)[C@]1(C)C[C@@H](N)CCO1	642885469	KZROLUVOBXVEDP-XPUUQOCRSA-N	173.212	0.056	0	50	ACAA	
NNCCCCCCCCNN	1535645623	LRIUQLGXWAZSQC-UHFFFAOYSA-N	174.292	0.254	0	50	ACAA	
CC[C@@H](CO)NC1=NCCN1CC	1776003766	GVUGSYPYPPCTKZ-QMMMGPOBSA-N	185.271	0.038	0	50	ACAA	
N[C@H]1[C@H]2C[C@@H]3C[C@H]1C[C@@](O)(C2)C3	1857775558	HMPCLMSUNVOZLH-RXKWGBCNSA-N	167.252	0.885	0	50	ACAA	
CC[C@H](C)[C@H](NC)C(=O)O	163151	KSPIYJQBLVDRRI-WDSKDSINSA-N	145.202	0.705	0	50	ACAA	in-vitro
NCCc1cccc(N)c1	2547903	LJQFYBCLMVVNAQ-UHFFFAOYSA-N	136.198	0.770	0	50	ACAA	in-vitro
COc1ncc(C)c(OC)n1	2573532	QOKFHFUSIPXAJO-UHFFFAOYSA-N	154.169	0.802	0	50	ACAA	
CC1CCN(C(=O)[C@@H]2CCCN2)CC1	4298632	MTKRMEXWJWUDTB-JTQLQIEISA-N	196.294	0.997	0	50	ACAA	in-vitro
N[C@H](CO)c1ccccc1	6116207	IJXJGQCXFSSHNL-MRVPVSSYSA-N	137.182	0.679	0	50	ACAA	in-vitro
O=C(O)c1ccsn1	12958089	BMPVWNJQCJQBFW-UHFFFAOYSA-N	129.140	0.841	0	50	ACAA	in-vitro
O=c1[nH]cnc2ccccc12	17970819	QMNUDYFKZYBWQX-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	biogenic,in-vitro
CN1CCN(CC2CCNCC2)CC1	19442263	MIRBDUREIHMEMK-UHFFFAOYSA-N	197.326	0.233	0	50	ACAA	in-vitro
Cn1ccnc1C(=O)O	19735770	WLDPWZQYAVZTTP-UHFFFAOYSA-N	126.115	0.118	0	50	ACAA	in-vitro
CN1CC[C@H](CC(=O)O)C1	20438834	GXZULSXLGWEQFS-ZCFIWIBFSA-N	143.186	0.413	0	50	ACAA	in-vitro
CO[C@H](C)[C@@H](C)O	32210940	HJHFJCUIVDTESF-RFZPGFLSSA-N	104.149	0.402	0	50	ACAA	in-vitro
CCc1cnc(N)cn1	37597631	ITXMRWYSIZIJDG-UHFFFAOYSA-N	123.159	0.621	0	50	ACAA	in-vitro
O=C(O)c1cnn2ccncc12	40435255	KDZOHLVVUNZUQC-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
O=CNc1ccc(CCOC=O)cc1	44126918	KEOLHMUWXPEKQD-UHFFFAOYSA-N	193.202	0.970	0	50	ACAA	
O=C(O)[C@H]1CC[C@@H]2CC[C@H]1N2	82844125	NOTFORJMJSKOFQ-DSYKOEDSSA-N	155.197	0.602	0	50	ACAA	
CCOC1CC(N)C1	84450761	JEUJTNFONKUPKD-UHFFFAOYSA-N	115.176	0.513	0	50	ACAA	
CC(F)(F)c1noc(CN)n1	401186847	FVEPMBNWSCAONO-UHFFFAOYSA-N	163.127	0.640	0	50	ACAA	
CCc1c(C)nn2c1CNCC2	1857783884	ICKINJQVWMCJSU-UHFFFAOYSA-N	165.240	0.857	0	50	ACAA	
C=CC(=O)N1CC[C@@H](C)C[C@H]1C(N)=O	1875366613	SZUJFSYYXJETGZ-SFYZADRCSA-N	196.250	0.285	0	50	ACAA	
Cc1cc(C)n2nc(N)c(N)c2n1	201619	UWPZIUVTJBGBCD-UHFFFAOYSA-N	177.211	0.511	0	50	ACAA	in-vitro
COc1cc(C(N)=O)cc(OC)c1O	393800	XWMSEZHMHBQVLE-UHFFFAOYSA-N	197.190	0.508	0	50	ACAA	biogenic,in-vitro
c1ccc(C2=NCCN2)nc1	1595963	BPPSPXOWNGOEGL-UHFFFAOYSA-N	147.181	0.431	0	50	ACAA	
O=Cc1cnc2ncccn12	1663366	AGFLIUIEUMXSEY-UHFFFAOYSA-N	147.137	0.542	0	50	ACAA	in-vitro
O=C1NC(=O)[C@H](c2cccc(O)c2)N1	1667940	LWIDUNBRKFUILQ-ZETCQYMHSA-N	192.174	0.273	0	50	ACAA	in-vitro
NNc1cccc(S(=O)(=O)O)c1	1847712	ZDGHHRPKFCVOJL-UHFFFAOYSA-N	188.208	0.219	0	50	ACAA	
O=Cc1c[nH]c2nccnc12	6599358	FZSSHQHTQKYNQL-UHFFFAOYSA-N	147.137	0.770	0	50	ACAA	
Nc1cc(F)nc(F)c1	16159832	OWXBXLGJIFPPMS-UHFFFAOYSA-N	130.097	0.942	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)N1CCCC1	19092230	OVWPFTZHEITDRW-SSDOTTSWSA-N	157.213	0.945	0	50	ACAA	in-vitro
O=C(NC1CC1)C1CCNCC1	19408510	WJXILHPPCMZNEF-UHFFFAOYSA-N	168.240	0.265	0	50	ACAA	
NNc1cccnc1	19737047	RCIGDGBXEMECGY-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
NCc1cnco1	20417399	ZPIDZCBCCUTEEI-UHFFFAOYSA-N	98.105	0.133	0	50	ACAA	in-vitro
CC(=O)N[C@H](C)c1cn(C)nc1C	20785533	SUXHIWHGJOSFNC-ZCFIWIBFSA-N	181.239	0.926	0	50	ACAA	
CN(C)[C@@H](CN)c1ccccn1	23093905	NBDXPIRRODJPLL-VIFPVBQESA-N	165.240	0.643	0	50	ACAA	in-vitro
COc1ccccc1C[C@@H](O)CO	34529600	DIEYXQVDPMJJRM-SECBINFHSA-N	182.219	0.591	0	50	ACAA	
C[C@H](N)CNC(=O)OC(C)(C)C	35287404	UYNSYFDLTSSUNI-LURJTMIESA-N	174.244	0.858	0	50	ACAA	in-vitro
CC[C@@H]1CCC(=O)N1	39477961	QMXPTUUFGSTIKK-RXMQYKEDSA-N	113.160	0.675	0	50	ACAA	in-vitro
O=C1Cc2cc(O)cnc2N1	44712772	MZQAARAGPWJTKF-UHFFFAOYSA-N	150.137	0.282	0	50	ACAA	
C[C@@H](CCO)n1ccnc1	78691208	QTJLEPMTRUKCCL-ZETCQYMHSA-N	140.186	0.827	0	50	ACAA	
Cc1nc(CO)cn1C	114722074	GBAJNMPJZPVBJK-UHFFFAOYSA-N	126.159	0.221	0	50	ACAA	
COC1(CO)CCC1	137749340	RWVZCYVSCXIVRP-UHFFFAOYSA-N	116.160	0.548	0	50	ACAA	in-vitro
COC(=O)c1cc(CO)ccc1OC	141048904	OMEMWRZGBFZHBD-UHFFFAOYSA-N	196.202	0.974	0	50	ACAA	in-vitro
N[C@]1(C(F)(F)F)CCNC1	220739670	KFICVHUKPSZLPU-SCSAIBSYSA-N	154.135	0.240	0	50	ACAA	
C[C@@H]1N[C@@H](C(=O)O)CC[C@H]1C	307112418	PPMABERJXVCMJH-DSYKOEDSSA-N	157.213	0.848	0	50	ACAA	
COC(=O)[C@H]1[C@H]2CCCC[C@H]2[C@H]1N	1775955777	YGFOIVZJTKSALF-UYXSQOIJSA-N	183.251	0.923	0	50	ACAA	
N[C@@H]1C[C@H](C(=O)O)C12CCC2	1857780197	RLCGTKRTCZUOOS-PHDIDXHHSA-N	155.197	0.589	0	50	ACAA	
O=C1C[C@H](c2ccccc2)NC(=O)N1	197407	GTYVCYXIFVPPIP-MRVPVSSYSA-N	190.202	0.957	0	50	ACAA	
CSc1nc(N)cc(=O)n1C	332674	LYWPZKCXMFJSGI-UHFFFAOYSA-N	171.225	0.084	0	50	ACAA	in-vitro
CCOC(=O)c1c[nH]nc1C	3848345	HHYVTIKYZUMDIL-UHFFFAOYSA-N	154.169	0.895	0	50	ACAA	in-vitro
CC[C@@H](N)Cn1ccnc1	4226688	RFXAODSVTNXOQO-SSDOTTSWSA-N	139.202	0.620	0	50	ACAA	in-vitro
Cc1nccn1CCN	4453804	QKVROWZQJVDFSO-UHFFFAOYSA-N	125.175	0.150	0	50	ACAA	in-vitro
Nc1ccc(N)c(C(=O)O)c1	4880181	UONVFNLDGRWLKF-UHFFFAOYSA-N	152.153	0.549	0	50	ACAA	in-vitro
OCc1cocc1CO	5783858	RNKXUVJWMOMTHV-UHFFFAOYSA-N	128.127	0.264	0	50	ACAA	in-vitro
NC(=O)c1ccnc2[nH]ccc12	19046426	JLNLMSPUHPBAFQ-UHFFFAOYSA-N	161.164	0.662	0	50	ACAA	in-vitro
CC[C@H](C(=O)O)N(C)CC	19092809	ACCMUEPRBWHEEZ-ZCFIWIBFSA-N	145.202	0.801	0	50	ACAA	in-vitro
CN1CCC[C@H](CCN)C1	20439789	FTNBVIIKZHRBTK-MRVPVSSYSA-N	142.246	0.677	0	50	ACAA	in-vitro
C1CC(C2COC2)CCN1	23890759	PBZBCRMJQYVTLB-UHFFFAOYSA-N	141.214	0.632	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2	38886872	HAQPSNHNVBEWRO-IECVIRLLSA-N	182.175	0.269	0	50	ACAA	
NC1=NN(c2cccc(F)c2)C(=O)C1	82530667	HLZYXZGRCIFBEM-UHFFFAOYSA-N	193.181	0.835	0	50	ACAA	
NC1(Cc2ccccc2)COC1	82850705	AWABWIXMINBEBT-UHFFFAOYSA-N	163.220	0.957	0	50	ACAA	in-vitro
C[C@H]1CNC[C@@H](C)[C@@H]1O	242722832	XWMNKXXLTZKPQA-ZMONIFLSSA-N	129.203	0.223	0	50	ACAA	
C[C@@H](NC1(C(N)=O)CC1)[C@@H]1CC12CC2	888095664	PVKCIHVSDPYTNJ-SFYZADRCSA-N	194.278	0.783	0	50	ACAA	
O=C(O)CCC(=O)Nc1cccnc1	72895	CRCDHMGBWOILNF-UHFFFAOYSA-N	194.190	0.885	0	50	ACAA	in-vitro
C=CC(=O)OC[C@H]1CO1	1608905	RPQRDASANLAFCM-RXMQYKEDSA-N	128.127	0.114	0	50	ACAA	in-vitro
CCCOC(=O)CC(C)=O	1675673	DHGFMVMDBNLMKT-UHFFFAOYSA-N	144.170	0.919	0	50	ACAA	
COC(=O)CP(=O)(OC)OC	1736750	SIGOIUCRXKUEIG-UHFFFAOYSA-N	182.112	0.645	0	50	ACAA	in-vitro
O=C(O)CCc1cc(O)no1	3883045	KUDOVWCIEXGFGN-UHFFFAOYSA-N	157.125	0.397	0	50	ACAA	in-vitro
Nc1cc(CO)cc(CO)c1	14985598	YZRLJOVKGWVBHP-UHFFFAOYSA-N	153.181	0.253	0	50	ACAA	in-vitro
CCN1C[C@H](C(=O)O)CCC1=O	15635602	BDOVKBMNIWNGIL-ZCFIWIBFSA-N	171.196	0.330	0	50	ACAA	in-vitro
c1coc(CN2CCNCC2)c1	19735430	GQSSZKRUQKGOJB-UHFFFAOYSA-N	166.224	0.685	0	50	ACAA	in-vitro
C[C@@H](NCc1cccnc1)C(=O)O	21952447	FXUIIMLZBKKHLE-SSDOTTSWSA-N	180.207	0.644	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCCO1	21999889	GQQLWKZRORYGHY-ZCFIWIBFSA-N	144.170	0.729	0	50	ACAA	in-vitro
NCc1ccc(F)nc1	35570030	KYRWSLUCAPNJPI-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	in-vitro
C[C@@H]1CCOCC[C@H]1OC=O	43761630	SFXSWVCEEVLUPG-HTQZYQBOSA-N	158.197	0.975	0	50	ACAA	
CCNC(=O)NC(=O)c1cccnc1	71773843	BLEOFKZGBLCBSN-UHFFFAOYSA-N	193.206	0.541	0	50	ACAA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1N	100165671	IOTZAKSXYYYPKL-SECBINFHSA-N	189.218	0.736	0	50	ACAA	
CCOC(=O)C(=O)[C@@H]1CCCCN1	216643580	WSYCWHCZAHPVDJ-ZETCQYMHSA-N	185.223	0.261	0	50	ACAA	
O=C(O)CC1(CO)CCC1	238696264	LUTNFZGEAKAMGB-UHFFFAOYSA-N	144.170	0.624	0	50	ACAA	
COC(=O)[C@@H]1[C@@H]2CC[C@H]2[C@H]1C(=O)OC	247823051	IRWZCJORYRHNJA-WCTZXXKLSA-N	198.218	0.605	0	50	ACAA	
Cn1nccc1[C@@]12CCOC[C@H]1O2	536947994	JDGCKWRXLSEDKU-BDAKNGLRSA-N	180.207	0.435	0	50	ACAA	
O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2C1	1857780624	YGOSJZYUUINHBR-OLQVQODUSA-N	174.221	0.010	0	50	ACAA	
NNc1ccc(C(=O)O)cc1	157417	PCNFLKVWBDNNOW-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
Nc1ccc(F)nc1	335086	YTHMOBMZVVFNBE-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	in-vitro
CNc1ncnc2[nH]cnc12	391197	CKOMXBHMKXXTNW-UHFFFAOYSA-N	149.157	0.395	0	50	ACAA	endogenous,in-man
C[C@@H]1CC(C)(C)C(=O)N1	402324	UIHSTNXWLQMGGF-RXMQYKEDSA-N	127.187	0.921	0	50	ACAA	
N[C@H](C(=O)O)c1cc(O)cc(O)c1	968043	HOOWCUZPEFNHDT-ZETCQYMHSA-N	183.163	0.182	0	50	ACAA	in-vivo
CCOC(=O)c1cc(N)c[nH]1	1705037	OVIXWEAINBQWBW-UHFFFAOYSA-N	154.169	0.774	0	50	ACAA	in-vitro
CC1(C)C[C@](C)(O)NC1=O	1721081	UINUXFJCLDZRHO-ZETCQYMHSA-N	143.186	0.241	0	50	ACAA	
C[C@H]1CN(CC(=O)O)C[C@@H](C)O1	4502677	WKUYTGRCKMDKDV-KNVOCYPGSA-N	173.212	0.180	0	50	ACAA	in-vitro
c1coc(C2=NCCN2)c1	4992560	IOTMYJAUZMRWCJ-UHFFFAOYSA-N	136.154	0.629	0	50	ACAA	in-vivo
NC(=O)c1ccc2nccn2c1	13207464	PWWXIULQEXRUCV-UHFFFAOYSA-N	161.164	0.433	0	50	ACAA	in-vitro
CNC[C@H](C)OC	13568037	ARJYMGOQJFRJEF-YFKPBYRVSA-N	103.165	0.241	0	50	ACAA	in-vitro
O=C1CCN(c2cnccn2)CC1	19431771	XPCSQADQDLPZMM-UHFFFAOYSA-N	177.207	0.646	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCC[C@@H]1N	20216343	SUYHWZRODJBJER-BQBZGAKWSA-N	157.213	0.677	0	50	ACAA	in-vitro
CCNCc1ncc[nH]1	22861352	YBZZOLVIHMQPDY-UHFFFAOYSA-N	125.175	0.519	0	50	ACAA	
C[C@@H]1CN(CCO)C[C@@H](C)O1	25623942	VAFPVCCEXLHAGE-HTQZYQBOSA-N	159.229	0.088	0	50	ACAA	in-vitro
N[C@H](CO)c1ccccn1	39050026	QHWDUHWJQCQQSH-ZCFIWIBFSA-N	138.170	0.074	0	50	ACAA	in-vitro
CC1(C)C[C@@H](O)CCN1	71186832	UIBILPLZRULHTE-LURJTMIESA-N	129.203	0.509	0	50	ACAA	
CC(C)c1cnc2nc(N)nn2c1	75567446	BLLAHBDMHJFUBZ-UHFFFAOYSA-N	177.211	0.830	0	50	ACAA	
CCOCC1(O)CCNCC1	83823921	WGYUNRCPFHHFFE-UHFFFAOYSA-N	159.229	0.137	0	50	ACAA	in-vitro
C1CNC[C@]2(C1)CCO2	85221610	ORIDQWJOJCVWHY-ZETCQYMHSA-N	127.187	0.529	0	50	ACAA	
COC(=O)c1cc(OC)n(C)n1	113917325	DQKXTFAZNKXYKS-UHFFFAOYSA-N	170.168	0.215	0	50	ACAA	
N[C@@H](CC1CCCC1)[C@H](O)C(=O)O	170615430	MVPCVSWLCKMXFN-YUMQZZPRSA-N	187.239	0.340	0	50	ACAA	
O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]3O[C@H]3C[C@@H]12	254797804	HZGOREPCCSVKGA-BKHSBULHSA-N	166.220	0.791	0	50	ACAA	
C[C@H](O)CN1CCC=C(F)C1	334567053	SIEOYFYXTBKWPS-ZETCQYMHSA-N	159.204	0.926	0	50	ACAA	
CCC1(N2CCOCC2)CCNCC1	536948675	CLBWRNQMYIDDSU-UHFFFAOYSA-N	198.310	0.851	0	50	ACAA	
CC1(C)C(=O)C(C)(C)C1O	393008	QAUUZRBVXXQTJZ-UHFFFAOYSA-N	142.198	0.982	0	50	ACAA	in-vitro
CO[C@@H]1CCCC[C@@H]1O	403381	DCQQZLGQRIVCNH-NKWVEPMBSA-N	130.187	0.936	0	50	ACAA	
CCOC(=O)[C@@H]1O[C@H]1C	2016530	VYXHEFOZRVPJRK-CRCLSJGQSA-N	130.143	0.337	0	50	ACAA	
Cc1ccccc1S(N)(=O)=O	2567980	YCMLQMDWSXFTIF-UHFFFAOYSA-N	171.221	0.642	0	50	ACAA	in-vitro
COc1ccccc1OC[C@H](O)CN	4299046	BUURBCAOIUVUIY-MRVPVSSYSA-N	197.234	0.394	0	50	ACAA	
Cc1cc(=O)[nH]c(N2CCCC2)n1	8648768	SFCBHPFIBPYUAB-UHFFFAOYSA-N	179.223	0.679	0	50	ACAA	
Cc1ccnn1C[C@H](C)CN	12357757	WEWJHEAREKLINN-SSDOTTSWSA-N	153.229	0.786	0	50	ACAA	
O=c1cc(C2CC2)nc[nH]1	18899217	ZCBSUUFNOFEDES-UHFFFAOYSA-N	136.154	0.647	0	50	ACAA	in-vitro
Cc1cnn(-c2cnn(CCO)c2)c1	65430635	OIKAEEMYIAYDIB-UHFFFAOYSA-N	192.222	0.370	0	50	ACAA	
CC1(C)[C@H]2CNC[C@H]21	68577535	BGOMFPZIMJCRDV-OLQVQODUSA-N	111.188	0.862	0	50	ACAA	in-vitro
CN1CCC[C@H]2CNC[C@H]21	78131120	QVLUVOZDWSAEIP-JGVFFNPUSA-N	140.230	0.300	0	50	ACAA	in-vitro
Cc1ncnc(C(=O)O)c1C	82407857	PXOZIDJACWTSFP-UHFFFAOYSA-N	152.153	0.792	0	50	ACAA	in-vitro
OCc1cnn(-c2ccccn2)c1	95919780	SMQZMHVAZGFQKA-UHFFFAOYSA-N	175.191	0.760	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(NC)nn1	150123347	MBRXPNIOOHRVMY-UHFFFAOYSA-N	181.195	0.695	0	50	ACAA	
CN1C(=O)CC[C@@H]2CNCC[C@@H]21	161634109	CXOXGMBPBCDYNB-SFYZADRCSA-N	168.240	0.217	0	50	ACAA	in-vitro
O=C(O)C12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@H]53	216358495	MOOVPWJLDNIYBR-JDWBKLDQSA-N	162.188	0.829	0	50	ACAA	
CC12CC(C(N)=O)(C1)C2	223537522	NAAGETHEXFAVCB-UHFFFAOYSA-N	125.171	0.662	0	50	ACAA	
O=C(O)[C@@H]1[C@@H](C(=O)S)[C@H]2C=C[C@H]1C2	226511292	IIZLNWRFIFLOOT-AXMZGBSTSA-N	198.243	0.966	0	50	ACAA	
O=Cc1cnnn1C1CC1	258547985	PBSKMEYYXQQTJW-UHFFFAOYSA-N	137.142	0.426	0	50	ACAA	
Nc1ncc2c(n1)COCC2	258646775	ZEIMTIQODDCXRC-UHFFFAOYSA-N	151.169	0.132	0	50	ACAA	
OC[C@H]1C=CCN1C/C=C/Cl	880483228	CWOBGYZZDUOJRK-BYDTYLDUSA-N	173.643	0.972	0	50	ACAA	
NC(=O)C[C@@H]1CC[C@@H]2CNCC[C@@H]2C1	1772795106	NTWLRPQHDZNYLV-OPRDCNLKSA-N	196.294	0.888	0	50	ACAA	
CO[C@@H]1[C@@H](N)COC12CCC2	1857783369	IRAPTQRLNWVSCB-NKWVEPMBSA-N	157.213	0.282	0	50	ACAA	
O=C(O)CCN1CCCCC1	265638	LPDGWMLCUHULJF-UHFFFAOYSA-N	157.213	0.947	0	50	ACAA	in-vitro
CNC(=O)c1cccnc1	404444	ZYVXHFWBYUDDBM-UHFFFAOYSA-N	136.154	0.441	0	50	ACAA	endogenous,in-man
COC(OC)N(C)C	19230155	ZSXGLVDWWRXATF-UHFFFAOYSA-N	119.164	0.124	0	50	ACAA	in-vitro
c1cc([C@@H]2CCCNC2)ncn1	19686350	AOEQLGOAKGIRDB-MRVPVSSYSA-N	163.224	0.944	0	50	ACAA	in-vitro
COC(=O)c1ccnc(Cl)n1	34936285	GGTNGWOGJHJQCL-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	
OCc1ncc(Br)cn1	39121235	ZRHVXSBXNUJBGF-UHFFFAOYSA-N	189.012	0.731	0	50	ACAA	
C[C@H](N)c1nnc(N)s1	42384386	GSVLRMMVNXHIMU-REOHCLBHSA-N	144.203	0.140	0	50	ACAA	in-vitro
C[C@@H](O)C1CCOCC1	68890774	HNSFAXPMNOFMQI-ZCFIWIBFSA-N	130.187	0.794	0	50	ACAA	in-vitro
COc1cc([C@H](N)C(=O)O)ccc1F	72191143	PQVZMCQAHWIISN-QMMMGPOBSA-N	199.181	0.919	0	50	ACAA	
Nc1cc(Cl)ncc1CO	82049728	AVYMOPIIGPZZEH-UHFFFAOYSA-N	158.588	0.810	0	50	ACAA	in-vitro
Cn1ccnc1[C@H]1CCCNC1	82522686	TVXNSQHRUUOLPT-QMMMGPOBSA-N	165.240	0.887	0	50	ACAA	
O=C(O)[C@H]1CCNC[C@H]1C(F)(F)F	82909820	VJGRMYDXYFSTGD-CRCLSJGQSA-N	197.156	0.859	0	50	ACAA	
CCOC(=O)c1scnc1CO	91692608	IPTNMVIQIALSNI-UHFFFAOYSA-N	187.220	0.812	0	50	ACAA	
COc1cccc(C2=NNC(=O)C2)c1	100322594	MOQBUHRNJINERX-UHFFFAOYSA-N	190.202	0.919	0	50	ACAA	
OC(O)CCC(F)(F)F	138763158	VODNNDNUKSKKMP-UHFFFAOYSA-N	144.092	0.640	0	50	ACAA	in-vitro
N[C@@H]1Cc2ccc(C(=O)O)cc2C1	140907870	PEBKYBNPKNEMEF-SECBINFHSA-N	177.203	0.811	0	50	ACAA	
CCOC(=O)[C@]1(C)CCCNC1=O	196109274	JMCYIDYGZXGWNJ-SECBINFHSA-N	185.223	0.466	0	50	ACAA	
O=C1N[C@@H]2[C@@H]1[C@H]1C=CC=C[C@H]2C1	230110277	BEIQTEOUJQTISS-JBDRJPRFSA-N	161.204	0.863	0	50	ACAA	
Nc1nc(Cl)ncc1CO	238653447	RJJIJAPATQZNDY-UHFFFAOYSA-N	159.576	0.205	0	50	ACAA	in-vitro
BrC1=NO[C@@H]2CNC[C@@H]12	253623239	CVJNAACULBNUQZ-QWWZWVQMSA-N	191.028	0.313	0	50	ACAA	
O=C(O)c1cccc(C=NNO)c1	257353565	RVQDHCSAKSLMPX-UHFFFAOYSA-N	180.163	0.698	0	50	ACAA	
OC1CC2(CCCNC2)C1	606302268	AKIWBWBDLCBUHP-UHFFFAOYSA-N	141.214	0.511	0	50	ACAA	
CC(C)[C@H](C)C(=O)N1CCC(=O)N1	675070047	OZAAHGRHGYVLCE-ZETCQYMHSA-N	184.239	0.542	0	50	ACAA	
CC(C)[C@H](N)[C@@]1(O)CCOC1(C)C	958527709	FCFMZYWFCDVSNY-WPRPVWTQSA-N	187.283	0.900	0	50	ACAA	
O=C(O)C1CCNCC1	156973	SRJOCJYGOFTFLH-UHFFFAOYSA-N	129.159	0.071	0	50	ACAA	in-vivo
CS(=O)(=O)NCc1cccnc1	361852	WLQCSLJSSNAFLQ-UHFFFAOYSA-N	186.236	0.131	0	50	ACAA	
COc1cc(OC)ncn1	730492	FPSPPRZKBUVEJQ-UHFFFAOYSA-N	140.142	0.494	0	50	ACAA	in-vitro
O=C(O)C[C@H](O)C(F)(F)F	2046191	ASQMUMZEQLWJRC-REOHCLBHSA-N	158.075	0.384	0	50	ACAA	in-vitro
O=Cc1ccc(OCCO)cc1	2556832	VCDGTEZSUNFOKA-UHFFFAOYSA-N	166.176	0.870	0	50	ACAA	
C[C@@H]1CNC(C)(C)CO1	11950126	HNEUNOOQVVWQNF-ZCFIWIBFSA-N	129.203	0.773	0	50	ACAA	in-vitro
Cn1cc(Br)c(CO)n1	12370764	JFGLJTFTVBZOCB-UHFFFAOYSA-N	191.028	0.675	0	50	ACAA	in-vitro
CSc1ncc(CN)n1C	21953282	NPSIXRQSUMAWQQ-UHFFFAOYSA-N	157.242	0.601	0	50	ACAA	
O[C@H]1C=C[C@@H]2CC[C@@H]21	43761643	CHVHTNKNFDHNOJ-ACZMJKKPSA-N	110.156	0.943	0	50	ACAA	
COC(=O)N(C)[C@H](C)C(=O)O	54052955	LMUVIOBZBRHXMY-SCSAIBSYSA-N	161.157	0.158	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCNC[C@H]1F	76577306	DUBNMTMXCUHCPU-RFZPGFLSSA-N	147.149	0.019	0	50	ACAA	
Cn1nc(C(=O)O)c2cc(N)ccc21	169805347	PLESLOSCZHFSOU-UHFFFAOYSA-N	191.190	0.854	0	50	ACAA	in-vitro
C[C@H](CO)[C@@H](C)N(C)C	228752094	GWELZUUMALVQSO-RNFRBKRXSA-N	131.219	0.565	0	50	ACAA	
C=CC(=O)Nc1ccc2ncnn2c1	863970680	SZNBGRUPEZKSEE-UHFFFAOYSA-N	188.190	0.854	0	50	ACAA	
C[C@](O)(C(=N)NO)C(F)(F)F	958527992	KSOGZXARZZEITA-VKHMYHEASA-N	172.106	0.256	0	50	ACAA	
N[C@H](C(=O)O)c1ccccc1	154475	ZGUNAGUHMKGQNY-ZETCQYMHSA-N	151.165	0.771	0	50	ACAA	endogenous,in-man
OCCn1nnc(-c2ccccc2)n1	340445	ICGDKYKEHUQCFR-UHFFFAOYSA-N	190.206	0.332	0	50	ACAA	in-vitro
Cc1n[n+]2cccnc2s1	391038	OLBVYSVYCBLRHX-UHFFFAOYSA-N	152.202	0.585	0	50	ACAA	
CCO[C@@H](C)CCO	393342	UTVOVDXBOIGHTP-LURJTMIESA-N	118.176	0.794	0	50	ACAA	
O=C(O)[C@H](O)c1ccc(O)cc1	395645	YHXHKYRQLYQUIH-SSDOTTSWSA-N	168.148	0.510	0	50	ACAA	endogenous,in-man
O[C@@H]1Cc2ccccc2[C@H]1O	2037698	YKXXBEOXRPZVCC-RKDXNWHRSA-N	150.177	0.637	0	50	ACAA	in-vitro
CC(C)(C)N1C(=O)C=CC1=O	2556981	YEKDUBMGZZTUDY-UHFFFAOYSA-N	153.181	0.710	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1[C@@H](N)C(=O)O	4207340	STHZFZDWFBBWOW-SSDOTTSWSA-N	183.211	0.121	0	50	ACAA	in-vitro
CCCCNC(=O)[C@H](C)N	11957321	XXYQJGUBGFEJMV-LURJTMIESA-N	144.218	0.250	0	50	ACAA	in-vitro
COC(=O)C1=CCNCC1	14724547	YJBXHMHSOCHRLV-UHFFFAOYSA-N	141.170	0.079	0	50	ACAA	in-vitro
CNC[C@@H]1CCCCO1	15635417	PMULDAJCNKLGCN-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
CCN(C)[C@@H](C)CO	19092671	VDKVVJABFRJUOS-LURJTMIESA-N	117.192	0.319	0	50	ACAA	in-vitro
Nc1nc(-c2ccc(O)cc2)n[nH]1	19277137	NBQBFWFMBWJWFX-UHFFFAOYSA-N	176.179	0.760	0	50	ACAA	
CC(C)CNCCN1CCOCC1	19954029	OSCOAKBHFMIEMW-UHFFFAOYSA-N	186.299	0.564	0	50	ACAA	
Nc1nc2ncccc2o1	20136404	AVSYPWBWFBPSEU-UHFFFAOYSA-N	135.126	0.805	0	50	ACAA	in-vitro
Cc1cnn(C[C@H](C)C(=O)O)c1	37677033	CZSYVHUXTCCGDU-ZETCQYMHSA-N	168.196	0.912	0	50	ACAA	
NC1(c2cnccn2)CC1	54404889	KMEKESGKPAVRFO-UHFFFAOYSA-N	135.170	0.424	0	50	ACAA	in-vitro
OCc1cnc(Cl)nc1	72267037	OHMILAMAADHENX-UHFFFAOYSA-N	144.561	0.622	0	50	ACAA	in-vitro
C[C@@H]1CCNC[C@H]1F	95218378	AJTJCPRPZUUJPS-PHDIDXHHSA-N	117.167	0.954	0	50	ACAA	in-vitro
OC1C[C@H]2C[C@@H]2C1	100037434	YKXMZSYOSBDLMM-RFZPGFLSSA-N	98.145	0.777	0	50	ACAA	
CNC(=O)c1ccncc1NC	157951685	VLVOCIGUZLAJMA-UHFFFAOYSA-N	165.196	0.483	0	50	ACAA	
CC(=O)N1C[C@H](C)OC1=O	196866531	KITFVNOVDRMUMV-BYPYZUCNSA-N	143.142	0.374	0	50	ACAA	
NC[C@]1(C(=O)O)CC12CCOCC2	213195487	NKPNWKULBGMEBW-VIFPVBQESA-N	185.223	0.217	0	50	ACAA	
O=C(O)[C@@H]1CC[C@@H]2OCCN[C@H]2C1	259923334	DXXRGLIVBMPMLM-CSMHCCOUSA-N	185.223	0.228	0	50	ACAA	
CC1=C(C)[N+](=O)C(C)(C)[C@@H](O)N1O	334139182	OYSHUHMPXSKCRG-SSDOTTSWSA-N	187.219	0.819	0	50	ACAA	
OC1(c2ncc[nH]2)CCC1	757122667	UCYJTAJHMAIQHF-UHFFFAOYSA-N	138.170	0.781	0	50	ACAA	
CC[C@@H](N)C1(O)CCOCC1	958528094	JKTVHAYDOBPIAJ-SSDOTTSWSA-N	159.229	0.265	0	50	ACAA	
C[C@@H]1NCCN[C@@H]1C(F)(F)F	1772799669	AUJABXPYMJQODY-WHFBIAKZSA-N	168.162	0.499	0	50	ACAA	
C=CC(=O)N1CC[C@@H](n2ccnc2)C1	2325898862	ADOJEUCXIIMVBF-SECBINFHSA-N	191.234	0.843	0	50	ACAA	
OCc1ccc(-n2cncn2)cc1	158903	KDBNYFBYMKEKAQ-UHFFFAOYSA-N	175.191	0.760	0	50	ACAA	in-vitro
Cc1cc(N)cc[n+]1[O-]	331892	RREPHEITESUMCK-UHFFFAOYSA-N	124.143	0.211	0	50	ACAA	
NNc1ccccc1	388099	HKOOXMFOFWEVGF-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
CCC12COC(OC1)OC2	1696092	IGRGZFDQPRQUMK-UHFFFAOYSA-N	144.170	0.743	0	50	ACAA	
Cn1sccc1=O	1849933	BEGLCMHJXHIJLR-UHFFFAOYSA-N	115.157	0.447	0	50	ACAA	in-vitro
CCSc1n[nH]c(N)n1	1939756	BCCPJGRWTNQHJZ-UHFFFAOYSA-N	144.203	0.499	0	50	ACAA	in-vitro
CC(=O)NC1CCC(=O)CC1	2510356	WZEMYWNHKFIVKE-UHFFFAOYSA-N	155.197	0.634	0	50	ACAA	
CCOC(=O)CNC(=O)c1ccco1	2568854	PPKUFYUCBZLPPP-UHFFFAOYSA-N	197.190	0.573	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCC[C@@H]1N	2570069	AGCJYTRMZBPEEO-RQJHMYQMSA-N	157.213	0.677	0	50	ACAA	in-vitro
C1CCN(C[C@@H]2CNCCO2)CC1	4129030	AZDXOXWFGNQSPC-JTQLQIEISA-N	184.283	0.461	0	50	ACAA	
Cc1[nH]cnc1C=O	4807266	KMWCSNCNHSEXIF-UHFFFAOYSA-N	110.116	0.531	0	50	ACAA	in-vitro
NC[C@@H]1CCCC[C@@H]1N	5842565	ZUYYQGFCSKJGDO-BQBZGAKWSA-N	128.219	0.463	0	50	ACAA	in-vitro
COC(=O)Cn1nc2ccccc2n1	5914597	MNLQXRPPGKYZHB-UHFFFAOYSA-N	191.190	0.604	0	50	ACAA	
COC(=O)c1ccn(C(C)=O)c1	15446246	XNEPOBYEFLQFMM-UHFFFAOYSA-N	167.164	0.935	0	50	ACAA	
CNCc1nnc(C)o1	19093448	UBJBBIDQROEAMU-UHFFFAOYSA-N	127.147	0.097	0	50	ACAA	in-vitro
C[C@@H](CCN)N1CCCC1	19673612	SPZQIRUEJFYSEQ-QMMMGPOBSA-N	142.246	0.820	0	50	ACAA	in-vitro
CCC1(C(=O)NC)CCNCC1	62847515	MJDGXURQIHIFSU-UHFFFAOYSA-N	170.256	0.512	0	50	ACAA	in-vitro
OCC1(F)CCNCC1	79017081	HMCPBCNFXXRANL-UHFFFAOYSA-N	133.166	0.070	0	50	ACAA	in-vitro
CN1[C@H]2CC[C@H]1CC(N)C2	100000530	HJGMRAKQWLKWMH-YUMQZZPRSA-N	140.230	0.570	0	50	ACAA	in-vitro
N[C@H]1CC[C@H](C(=O)O)CC1	100004961	DRNGLYHKYPNTEA-OLQVQODUSA-N	143.186	0.589	0	50	ACAA	in-vitro
N#CN1CCC2(CC1)OCCO2	145802965	RDFXCEMNKKQGLY-UHFFFAOYSA-N	168.196	0.306	0	50	ACAA	
CC(C)(O)[C@@H](F)CN	149560160	QNFKDKWENVIYDB-BYPYZUCNSA-N	121.155	0.054	0	50	ACAA	
COC(=O)C12CCC(C(=O)O)(C1)C2	196704036	YXVUNUBFPAVHRP-UHFFFAOYSA-N	184.191	0.804	0	50	ACAA	
CC(=O)O[C@H]1C(=O)O[C@@H]2C=CC[C@@H]21	214483111	QNDUHPHZLOTUIJ-XLPZGREQSA-N	182.175	0.420	0	50	ACAA	
CN(C)CCCN1CCN(C)C1=O	259229238	KXHJDCUHKHZUBO-UHFFFAOYSA-N	185.271	0.306	0	50	ACAA	
O=C1C[C@@H](O)CC2(CCC2)N1	299805642	ZAACNFBPLMDUFG-ZCFIWIBFSA-N	155.197	0.180	0	50	ACAA	
c1nncn1C[C@H]1CNCC12CCC2	693699556	RJUPSUBVSQEGME-SECBINFHSA-N	192.266	0.668	0	50	ACAA	
N[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)O	1857778947	UAPXYUKCIJKJOE-SLPGGIOYSA-N	141.170	0.054	0	50	ACAA	
CC(C)(C)[C@H]1C[C@](C)(O)C(=O)N1	1857780615	XUFCEWRRPIVJEB-MUWHJKNJSA-N	171.240	0.672	0	50	ACAA	
O=C(O)c1ccc(F)cn1	2599027	JTKFIIQGMVKDNZ-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
Cc1[nH]cnc1CCN	3605034	UGYXPZQILZRKJJ-UHFFFAOYSA-N	125.175	0.219	0	50	ACAA	in-vitro
O=C1CN(Cc2ccccc2)CCN1	3880918	SBWVHKNCFZRBRJ-UHFFFAOYSA-N	190.246	0.618	0	50	ACAA	in-vitro
c1cncc([C@@H]2COCCN2)c1	15020771	RNOJNTZCFOIEMH-VIFPVBQESA-N	164.208	0.743	0	50	ACAA	in-vitro
COC(=O)c1ncccc1OC	15446213	KSXQRYUHBMAREL-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
COC(=O)N[C@@H](C(=O)O)C(C)C	19815890	CEFVHPDFGLDQKU-RXMQYKEDSA-N	175.184	0.452	0	50	ACAA	in-vitro
CCC1=NO[C@H](C(=O)OC)C1	34122924	CNRKSOZYKDEOTG-LURJTMIESA-N	157.169	0.714	0	50	ACAA	
CN1CC2(CCNCC2)OC1=O	38523161	JDMUQPZSWZFNMW-UHFFFAOYSA-N	170.212	0.191	0	50	ACAA	in-vitro
C[C@H]1[C@H](N)C2CCN1CC2	39078636	NIBLFQFBAYHCQS-XPUUQOCRSA-N	140.230	0.428	0	50	ACAA	
CC1=NNC(=O)[C@@H](O)C12CCC2	66055247	BHXBHAMENVSCFG-ZCFIWIBFSA-N	168.196	0.023	0	50	ACAA	
C[C@@H]1CNCCC[C@@H]1O	76572428	NARICJFPDYCNRD-RQJHMYQMSA-N	129.203	0.367	0	50	ACAA	in-vitro
Cn1ncc2cc(N)cnc21	82408754	GFMIGDVPBZSXQB-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	in-vitro
C[C@@H]1C[C@H](C(=O)O)CCN1	82409497	OSHLFUFMLXAGMN-PHDIDXHHSA-N	143.186	0.459	0	50	ACAA	
CCOC(=O)c1c(Cl)n[nH]c1N	91692838	YXUSNHDBFQFIAB-UHFFFAOYSA-N	189.602	0.822	0	50	ACAA	
NC(=O)C12CC3C[C@@H](C1)C(=O)[C@@H](C3)C2	100146459	WBKQGUVLWVPHQU-XTOKUROSSA-N	193.246	0.867	0	50	ACAA	in-vitro
O=C(O)[C@@H]1NCC[C@H]2C[C@H]21	211742581	WVVHFIFCEZKINX-KVQBGUIXSA-N	141.170	0.069	0	50	ACAA	
C=CC(=O)N1CCC[C@@H]2COC[C@@H]21	690367009	XLNXUMXAXONTMM-BDAKNGLRSA-N	181.235	0.810	0	50	ACAA	
C[C@H](O)/C=C/c1cccc[n+]1C	161851	RIOHGMTWCGKJAR-UCUJLANTSA-N	164.228	0.905	0	50	ACAA	
CNCc1ccncc1	161991	DNBWGFKLIBQQSL-UHFFFAOYSA-N	122.171	0.801	0	50	ACAA	in-vitro
CC[C@@H](C)[C@@H](NC)C(=O)O	163154	KSPIYJQBLVDRRI-PHDIDXHHSA-N	145.202	0.705	0	50	ACAA	in-vitro
CCN(CC)C[C@H](C)O	404358	BHUXAQIVYLDUQV-ZETCQYMHSA-N	131.219	0.709	0	50	ACAA	
O=C(O)c1csnn1	967389	HJZYBDPHAHGHAZ-UHFFFAOYSA-N	130.128	0.236	0	50	ACAA	in-vitro
N[C@H](Cc1ccco1)C(=O)O	2385769	RXZQHZDTHUUJQJ-ZCFIWIBFSA-N	155.153	0.234	0	50	ACAA	in-vitro
CC(=O)N[C@@H](CO)c1ccccc1	2391134	NWGJZWMHBRNNOO-JTQLQIEISA-N	179.219	0.856	0	50	ACAA	in-vitro
NC(=S)c1cncnc1	2546144	DLSOCVWDXFSIDM-UHFFFAOYSA-N	139.183	0.111	0	50	ACAA	in-vitro
NC(=O)CCNc1ccccc1N	5799720	BSKMDCVAWQEZRV-UHFFFAOYSA-N	179.223	0.556	0	50	ACAA	in-vitro
CN1CC=C(CO)CC1	5966256	XCZCVUOQSMDKQW-UHFFFAOYSA-N	127.187	0.241	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCOC1	12363034	YEWPVCUHKJABMV-RXMQYKEDSA-N	130.143	0.498	0	50	ACAA	
OCc1cccnc1CO	19721410	DFTLQVHYDAMGCG-UHFFFAOYSA-N	139.154	0.066	0	50	ACAA	in-vitro
NCC(=O)OCc1ccccc1	34676246	JXYACYYPACQCDM-UHFFFAOYSA-N	165.192	0.689	0	50	ACAA	endogenous,in-man
Cc1n[nH]c(C)c1CO	37461728	BCHDDNSNRITNKW-UHFFFAOYSA-N	126.159	0.519	0	50	ACAA	in-vitro
CC1(O)CCOCC1	39212281	DCUYGCJQVJXUHU-UHFFFAOYSA-N	116.160	0.548	0	50	ACAA	in-vitro
COC(=N)c1ccc[nH]c1=O	40451287	ICLBCYUEDXODTK-UHFFFAOYSA-N	152.153	0.347	0	50	ACAA	
CCOC(=O)c1cncn1C	42684228	AIPYAGWNEMVIJQ-UHFFFAOYSA-N	154.169	0.597	0	50	ACAA	in-vitro
CCCOC1CNC1	44137170	QTINDJCUYRJBAY-UHFFFAOYSA-N	115.176	0.385	0	50	ACAA	in-vitro
FC(F)[C@H]1CCNC1	72295230	UZOUSFRKYIBWJB-BYPYZUCNSA-N	121.130	0.861	0	50	ACAA	in-vitro
CC[C@H]1N[C@@H](C(=O)OC)CS1	95221308	SJTAJMOUIBTHFC-RITPCOANSA-N	175.253	0.601	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@@H]2C(N)[C@H]2C1	100005216	UWWZMHWHRBGMIT-BQBZGAKWSA-N	198.266	0.810	0	50	ACAA	
CNC(=O)NC[C@@H]1CCCCN1	125166448	ZRWCVQJYYBSQGX-ZETCQYMHSA-N	171.244	0.058	0	50	ACAA	in-vitro
COc1ccc2[nH]c(=O)ccc2n1	149670550	ATXOFVYUYUQWME-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	
CS(=O)(=O)c1cccc(F)n1	202827740	YJWIRKXKZZIIOA-UHFFFAOYSA-N	175.184	0.624	0	50	ACAA	
C[C@@H]([C@@H]1CCNC1)N1CCOCC1	238431164	FFHKMKDBJOIJCX-VHSXEESVSA-N	184.283	0.317	0	50	ACAA	
CCOC(=O)c1nc(N)[nH]c1Cl	260955048	HLQWHUMJTWBQEH-UHFFFAOYSA-N	189.602	0.822	0	50	ACAA	
COC(=O)C12CC(C)(CN1)C2	575493118	NJMNZCQEPWYJJT-UHFFFAOYSA-N	155.197	0.302	0	50	ACAA	
CC1(C)CC[C@@H](O)CN1	1772718139	SGVDSXXMVRCBFW-ZCFIWIBFSA-N	129.203	0.509	0	50	ACAA	
NC(=O)NCc1cccs1	90725	DBPGMIBBYIGDII-UHFFFAOYSA-N	156.210	0.916	0	50	ACAA	in-vitro
O=Cc1ccccc1OCC(=O)O	562681	ANWMNLAAFDCKMT-UHFFFAOYSA-N	180.159	0.963	0	50	ACAA	in-vivo
NC(=O)c1cccc(O)c1	1590754	NGMMGKYJUWYIIG-UHFFFAOYSA-N	137.138	0.491	0	50	ACAA	in-vivo
CC[C@@H](C)N[C@H]1CCS(=O)(=O)C1	3866508	IYMHRCANDIVXEC-SFYZADRCSA-N	191.296	0.562	0	50	ACAA	
O=C(O)Cc1occc1C(=O)O	4759560	IQGUUYXXMXSWLP-UHFFFAOYSA-N	170.120	0.605	0	50	ACAA	
CCC[C@H](NC(C)=O)C(=O)O	4763049	BSYFPUSAWVWWDG-LURJTMIESA-N	159.185	0.376	0	50	ACAA	in-vitro
O=C(O)C1CCN(C2CC2)CC1	8699141	BPDKBTHOMQPYMF-UHFFFAOYSA-N	169.224	0.945	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C=CCO1	12649728	WZYOOTIVROCFMO-BYPYZUCNSA-N	114.100	0.026	0	50	ACAA	in-vitro
OC[C@H]1CC=CC[C@H]1CO	17106837	FQCJBRVTYJVAEF-OCAPTIKFSA-N	142.198	0.553	0	50	ACAA	
CNCC1CCN(CCOC)CC1	19088932	NNSYLBINUCUDMD-UHFFFAOYSA-N	186.299	0.564	0	50	ACAA	in-vitro
N[C@@H]1C[C@H]1F	19616157	TUKJTSUSKQOYCD-PWNYCUMCSA-N	75.086	0.056	0	50	ACAA	
CC[C@@H](C)N1CCNCC1	19735214	ZHHCLIRTNOSAPB-MRVPVSSYSA-N	142.246	0.690	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@@H]1F	34268626	HZQKMZGKYVDMCT-HRFVKAFMSA-N	104.080	0.429	0	50	ACAA	in-vitro
Nc1nncn1Cc1ccccc1	34411564	KTDBIUCKSBHOJM-UHFFFAOYSA-N	174.207	0.909	0	50	ACAA	
O=c1[nH]cnn2cccc12	38665143	VYEHSYWBLDTUHX-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCNCC1	39088012	BFCUJOACQSXTBK-SSDOTTSWSA-N	157.213	0.549	0	50	ACAA	in-vitro
CC(C)OC(=O)N1CCNCC1	39113840	DLYGUJAHHVIIMA-UHFFFAOYSA-N	172.228	0.437	0	50	ACAA	
CNc1cnn(C)c1	62796692	VUVUCWXFEBDWEO-UHFFFAOYSA-N	111.148	0.462	0	50	ACAA	in-vitro
Cc1cc(F)cnc1CN	95616405	SBZUVOUQFLIBKX-UHFFFAOYSA-N	140.161	0.988	0	50	ACAA	in-vitro
CC(=O)c1nc(Cl)cnc1N	95762195	REZWIVLHVIFWPP-UHFFFAOYSA-N	171.587	0.915	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1C	101052810	TZJGKEPNZDAOES-IMTBSYHQSA-N	198.218	0.734	0	50	ACAA	
CN(C)C1(CO)CC1	125876700	ARNNGBGDPFNCPN-UHFFFAOYSA-N	115.176	0.073	0	50	ACAA	in-vitro
C=CC(=O)NC[C@@]1(OC)CCOC1	158997041	YFIFZFIRFHCYSZ-VIFPVBQESA-N	185.223	0.094	0	50	ACAA	
N[C@H]([C@@H]1CCCNC1)C(F)(F)F	238608407	DLALBAQYIUEZAQ-PHDIDXHHSA-N	182.189	0.876	0	50	ACAA	
O[C@H]1[C@@H]2C[C@@H]3[C@@H]4C[C@H]2[C@H]([C@@H]4O)[C@H]13	254683404	SPKXYVYIEGWWOZ-CDHJRTEISA-N	166.220	0.240	0	50	ACAA	
O=C(O)C[C@@H]1CNCC2(CCC2)O1	1772799675	BYLWERGVLXRGMI-SSDOTTSWSA-N	185.223	0.372	0	50	ACAA	
O=C(O)c1cnc2ncnc(O)c2c1	1857779467	WMWDEGTZSNZEAL-UHFFFAOYSA-N	191.146	0.429	0	50	ACAA	
COC(=O)[C@@H]1OC(C)(C)O[C@H]1C	391135	AELKYRWKHKGMAD-NTSWFWBYSA-N	174.196	0.699	0	50	ACAA	
COc1coc(/C=C/C(=O)O)cc1=O	480697	JBPBZBHBRQKHLA-NSCUHMNNSA-N	196.158	0.746	0	50	ACAA	
O=C1CC(=O)OC2(CCCC2)O1	3882283	FZGZIHCGKPRSLO-UHFFFAOYSA-N	170.164	0.747	0	50	ACAA	
NC[C@@H]1CC(=O)N(c2ccccc2)C1	6096778	LVPVQEFVVFAEKA-VIFPVBQESA-N	190.246	0.998	0	50	ACAA	in-vitro
CC1([C@@H](N)C(=O)O)CC1	13354840	BCTQUNGXIVZUSB-BYPYZUCNSA-N	129.159	0.198	0	50	ACAA	in-vitro
N[C@H](C(=O)NC1CC1)c1ccccc1	34717603	YDRKYIIUDYQOHZ-JTQLQIEISA-N	190.246	0.965	0	50	ACAA	
O=C(O)COc1cccc(C(=O)O)c1	39310628	GXFAJSDLPLCRIQ-UHFFFAOYSA-N	196.158	0.848	0	50	ACAA	
CCc1cc(=O)n(N)c(=S)[nH]1	40450102	XXGYSDTWOCKKCY-UHFFFAOYSA-N	171.225	0.182	0	50	ACAA	
COC(=O)CN(C)c1ccccn1	48322226	WMVHRPVEMXIEQQ-UHFFFAOYSA-N	180.207	0.691	0	50	ACAA	
N[C@H](CO)c1ccncc1Cl	74309835	PUAQERXTBTYTIB-SSDOTTSWSA-N	172.615	0.727	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1O2	100233180	UYLYISCHTFVYHN-HSUXUTPPSA-N	142.154	0.639	0	50	ACAA	in-vitro
NCCn1ccn2nccc12	137680208	FFTJVMIOXYPMLY-UHFFFAOYSA-N	150.185	0.095	0	50	ACAA	
CNCC1(F)CC1	211589066	ZXVVKPXCHULCSL-UHFFFAOYSA-N	103.140	0.708	0	50	ACAA	
NC(=O)[C@H]1Cc2cc(N)ccc2O1	238569286	PXYPWAFEEBKSRJ-MRVPVSSYSA-N	178.191	0.058	0	50	ACAA	
C[C@@H]1N[C@H](C)CC[C@@H]1C(=O)O	306417304	YHOFKOUWZOQMJV-VQVTYTSYSA-N	157.213	0.848	0	50	ACAA	
CC(=O)O[C@H]1CNCCC1(F)F	306934300	DEAOPKWCHWKBQY-LURJTMIESA-N	179.166	0.547	0	50	ACAA	
C=CC(=O)N[C@@H]1CO[C@@H](C)C1	402234511	VZIMORNZQBLLAL-BQBZGAKWSA-N	155.197	0.466	0	50	ACAA	
CCOC(=O)CC12CC(N)(C1)C2	585669976	IWRCYIZJJPMELZ-UHFFFAOYSA-N	169.224	0.821	0	50	ACAA	
C[C@@](O)(C(=N)NO)C(F)(F)F	958527985	KSOGZXARZZEITA-GSVOUGTGSA-N	172.106	0.256	0	50	ACAA	
O=C1CNc2cc(C(=O)O)cnc2N1	1535645004	NPMWLYCBFACBBT-UHFFFAOYSA-N	193.162	0.144	0	50	ACAA	
COC(=O)[C@H]1COC(C)(C)O1	389654	DOWWCCDWPKGNGX-RXMQYKEDSA-N	160.169	0.311	0	50	ACAA	in-vitro
CC(C)(C)NC(N)=O	397497	JLEHSYHLHLHPAL-UHFFFAOYSA-N	116.164	0.453	0	50	ACAA	
COC(=O)NC(=O)[C@H]1CCCCC1=O	406281	LGAICSILCWKQRI-LURJTMIESA-N	199.206	0.628	0	50	ACAA	
C[C@](N)(C(=O)O)C1CC1	1671079	VRFYYCFVOBCXDL-ZCFIWIBFSA-N	129.159	0.198	0	50	ACAA	biogenic,in-vitro
CCC1(CC)NC(=O)NC1=O	1692914	GWTZZUPJEUZZLU-UHFFFAOYSA-N	156.185	0.385	0	50	ACAA	in-vitro
C[C@H]1CN(C)CCC1=O	2145025	BGDGMIWDPMJYPP-LURJTMIESA-N	127.187	0.527	0	50	ACAA	
CC(C)(C)[C@H](O)C(=O)O	4975727	FWVNWTNCNWRCOU-SCSAIBSYSA-N	132.159	0.478	0	50	ACAA	in-vitro
c1cnc(-c2cnccn2)cn1	6119126	DFXNVSIALRDJHY-UHFFFAOYSA-N	158.164	0.934	0	50	ACAA	in-vitro
COC(=O)[C@H](N)Cc1ccccc1	19720118	VSDUZFOSJDMAFZ-SECBINFHSA-N	179.219	0.729	0	50	ACAA	in-vitro
C1CCN([C@H]2CCNC2)C1	20135934	HFZLSTDPRQSZCQ-QMMMGPOBSA-N	140.230	0.444	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2N[C@@H]2C1	76628761	NESJIKNHKZMHND-KNVOCYPGSA-N	184.239	0.578	0	50	ACAA	in-vitro
Nc1ccccc1N1CC(C(=O)O)C1	95494853	QUSIGIRDLRJTSL-UHFFFAOYSA-N	192.218	0.790	0	50	ACAA	in-vitro
CN1[C@H]2CC[C@@H]1C[C@H](O)C2	100007346	CYHOMWAPJJPNMW-JIGDXULJSA-N	141.214	0.604	0	50	ACAA	biogenic,in-vivo
CN[C@H]1CC[C@@H](O)CC1	100007653	OMJKFWFDNIIACS-LJGSYFOKSA-N	129.203	0.509	0	50	ACAA	in-vitro
CNc1nc(CO)cs1	307098504	DXOYJSZXHRACKA-UHFFFAOYSA-N	144.199	0.677	0	50	ACAA	
O[C@@H]1CCN([C@@H]2CC[C@H]3CNC[C@H]32)C1	585672773	ASGHGNPFSGZYME-LNFKQOIKSA-N	196.294	0.051	0	50	ACAA	
C=CC(=O)NC[C@H](OC)[C@@H]1CCOC1	1335860376	OQOLBQAWWPEVOS-BDAKNGLRSA-N	199.250	0.340	0	50	ACAA	
C1C[N@]2C(C3CC3)[N@@]2C1	1857524898	GKONZMHHYUXTPB-RKDXNWHRSA-N	124.187	0.659	0	50	ACAA	
OCCn1ccnc1-c1nccs1	1875245346	WBIRFWMQPOJFQI-UHFFFAOYSA-N	195.247	0.999	0	50	ACAA	
NC[C@H](O)Cc1ccccc1	2529132	JIIXMZQZEAAIJX-SECBINFHSA-N	151.209	0.549	0	50	ACAA	in-vitro
OCc1cccc2c1OCCO2	4271832	WATIARBIFSKYKC-UHFFFAOYSA-N	166.176	0.950	0	50	ACAA	in-vitro
c1ccc(Cc2nnn[nH]2)cc1	4293850	HHDRWGJJZGJSGZ-UHFFFAOYSA-N	160.180	0.791	0	50	ACAA	in-vitro
CCOC[C@H]1CCCN1	12955270	FRXBWKFANYNBEO-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	in-vitro
CCOC(=O)N1CCCNCC1	19386449	CYXOGUSFYRBSJU-UHFFFAOYSA-N	172.228	0.438	0	50	ACAA	in-vitro
c1ccc(CN2CCOCC2)nc1	19899033	LQPVTFUPUUWMIV-UHFFFAOYSA-N	178.235	0.914	0	50	ACAA	in-vitro
CC(C)(O)CCN	26896713	PUSZHIWAFZLOMD-UHFFFAOYSA-N	103.165	0.106	0	50	ACAA	in-vitro
C[C@H](CO)C1CCNCC1	42384146	SELWGLUXAIGHLL-SSDOTTSWSA-N	143.230	0.614	0	50	ACAA	in-vitro
COC(=O)C[C@H](N)C(C)(C)C	44139041	UKOFUFBBXOWCNO-LURJTMIESA-N	159.229	0.923	0	50	ACAA	in-vitro
C[C@H]1CNC(=O)N(C)C1	49584973	JXLBOVNBPLHYNZ-YFKPBYRVSA-N	128.175	0.278	0	50	ACAA	in-vitro
C[C@@H]1C[C@H](F)CN1	107263023	VDQWBMJIPFGCSK-UHNVWZDZSA-N	103.140	0.706	0	50	ACAA	
CCO[C@@H]1OC(=O)[C@H](C)S1	196238922	QJUIPGBPPKNOID-UJURSFKZSA-N	162.210	0.985	0	50	ACAA	
CC(C)C(=O)N1CC[C@]2(CCCN2)C1	211337935	MEGWJUCUCZGUKG-LLVKDONJSA-N	196.294	0.997	0	50	ACAA	
N[C@@H]1CCC(F)(F)[C@H]1O	720714402	LKOLBBSQFPUWFC-DMTCNVIQSA-N	137.129	0.104	0	50	ACAA	
CC(C)(C)[C@H](N)C1(O)CCNCC1	958528763	UJHSHVFOFZPPMY-QMMMGPOBSA-N	186.299	0.474	0	50	ACAA	
CN1CCNCCC12CCOCC2	1535538950	LOAJYGLULGBTNG-UHFFFAOYSA-N	184.283	0.461	0	50	ACAA	
Cc1ccccc1OCC(N)=O	142308	QPCWSKDUWIYHBQ-UHFFFAOYSA-N	165.192	0.859	0	50	ACAA	
CCN1CCC(N2CCOCC2)CC1	280483	YVCXVIOEUBVKLS-UHFFFAOYSA-N	198.310	0.803	0	50	ACAA	
C/C=C/C(=O)OC	1561844	MCVVUJPXSBQTRZ-ONEGZZNKSA-N	100.117	0.736	0	50	ACAA	
Cc1ccc(C(=O)O)c(N)n1	2585538	XQBYYQRWYONQLM-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
CCCC(=O)CC(=O)OC	5227173	SJPCQNABHNCLPB-UHFFFAOYSA-N	144.170	0.919	0	50	ACAA	in-vitro
CC(C)CC(=O)N1CCC[C@@H](N)C1	20468447	TZKNDZVHVOCMQJ-SECBINFHSA-N	184.283	0.982	0	50	ACAA	
O=Cc1cccc(C(=O)O)n1	34215766	DAUQNAWDINBWER-UHFFFAOYSA-N	151.121	0.592	0	50	ACAA	in-vitro
CN(C)[C@H]1CCC/C=C\C(=O)NC1	43214863	OSFRXVZCANLJKB-PGBBXKAQSA-N	182.267	0.773	0	50	ACAA	
CC1=CCS1(=O)=O	45069573	NQDUMXUQEOALCL-UHFFFAOYSA-N	118.157	0.319	0	50	ACAA	
N[C@H]1CCOC2(CCOCC2)C1	67425200	PJWRZNHJMHNNFJ-QMMMGPOBSA-N	171.240	0.673	0	50	ACAA	in-vitro
N[C@@H](CO)c1cc(F)cc(F)c1	72197365	ROJBFFNJZLJBJI-QMMMGPOBSA-N	173.162	0.957	0	50	ACAA	in-vitro
NC(=O)c1cnc(Cl)nc1Cl	77028099	OACCNUGECQQVLB-UHFFFAOYSA-N	192.005	0.882	0	50	ACAA	in-vitro
CC[C@H]1N[C@H](C(=O)OC)CS1	95221304	SJTAJMOUIBTHFC-WDSKDSINSA-N	175.253	0.601	0	50	ACAA	
N[C@@H]1CC[C@H]2CCCN2C1	116878219	DPBJLNMVJTYHJR-HTQZYQBOSA-N	140.230	0.572	0	50	ACAA	
Cc1cc(N)cc(C(N)=O)c1	125087155	ONNOAUFBLDQIQW-UHFFFAOYSA-N	150.181	0.676	0	50	ACAA	in-vitro
C[C@H]1CC[C@@H](N)CN1	141178622	CEPZJYNJDFUBDR-NTSWFWBYSA-N	114.192	0.086	0	50	ACAA	
c1cn([C@@H]2CCCNCC2)nn1	224939193	AHGXYHGWKDLIPH-MRVPVSSYSA-N	166.228	0.593	0	50	ACAA	
O=C(O)[C@H]1CC2(CCCCC2)C(=O)N1	238642597	YATIBHHZINOUNN-SSDOTTSWSA-N	197.234	0.910	0	50	ACAA	
CC1(C)OC[C@@H]2C[C@@]21N	521398931	RYJSLMAXQCGDMN-CAHLUQPWSA-N	127.187	0.513	0	50	ACAA	
C[C@@H]1CC[C@@H](N2CCNC[C@H]2C)CN1	669382547	MLRJTDRUKLKNPO-GMTAPVOTSA-N	197.326	0.421	0	50	ACAA	
C=CC(=O)N[C@H]1Cc2ccncc2C1	1615051216	ZLOAEPIASYGTMM-JTQLQIEISA-N	188.230	0.851	0	50	ACAA	
O[C@@H]1NCCC[C@@H]1F	1875308664	QKWNZSUADXSVRP-WHFBIAKZSA-N	119.139	0.026	0	50	ACAA	
Cc1n[nH]c(C)c1CN	64910	YJVZLKBKPGYLJW-UHFFFAOYSA-N	125.175	0.485	0	50	ACAA	in-vitro
COC(=O)c1cnccn1	157407	TWIIRMSFZNYMQE-UHFFFAOYSA-N	138.126	0.263	0	50	ACAA	
Clc1ccnc(N2CCOCC2)n1	343424	JORDJRAQJPQYLB-UHFFFAOYSA-N	199.641	0.967	0	50	ACAA	in-vitro
CN1CCC(N)CC1	1529080	ALOCUZOKRULSAA-UHFFFAOYSA-N	114.192	0.039	0	50	ACAA	in-vitro
C=CC(=O)OCCN(C)C	1577266	DPBJAVGHACCNRL-UHFFFAOYSA-N	143.186	0.277	0	50	ACAA	
Cc1ccn(CCCN)n1	2390455	CRXPPSOPUXNVOU-UHFFFAOYSA-N	139.202	0.540	0	50	ACAA	in-vitro
CC(C)N1C[C@H](CO)CC1=O	11893160	HJRSONVKDMDDFC-SSDOTTSWSA-N	157.213	0.236	0	50	ACAA	in-vitro
COC(=O)/C=C\C=C/C(=O)O	13536772	CEKUJDXLIOIGRR-JVLMNHKTSA-N	156.137	0.356	0	50	ACAA	
CC(C)[S@](=O)O	15444459	AQAAVCJTEANSGJ-UHFFFAOYSA-N	108.162	0.617	0	50	ACAA	in-vitro
Nc1ccc2nccn2c1	18555973	FBEUDMIHYYXAJG-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
COCCCn1cnnc1[C@@H](C)N	19090555	KDSWXMLNEKTZHD-SSDOTTSWSA-N	184.243	0.334	0	50	ACAA	
C[C@H]1NCCN2CCC[C@H]12	22594464	JTFHNFCIQLHQAY-HTQZYQBOSA-N	140.230	0.443	0	50	ACAA	in-vitro
O=C(O)C1(F)CCOCC1	32915128	CGKBHMJXQWPYDK-UHFFFAOYSA-N	148.133	0.590	0	50	ACAA	in-vitro
O=C(O)C1(F)CC1	33961344	NDCPERCVXDYEFU-UHFFFAOYSA-N	104.080	0.573	0	50	ACAA	in-vitro
CNC(=O)c1sccc1N	39065093	VSTOJEUDQYAUDL-UHFFFAOYSA-N	156.210	0.690	0	50	ACAA	in-vitro
NCc1ccc(N2CC[C@@H](O)C2)nc1	42783586	YNKBNICRXSBDBT-SECBINFHSA-N	193.250	0.111	0	50	ACAA	
CCC(=O)NC(C)(C)C(=O)OC	70226201	USLHGSZNNJMURP-UHFFFAOYSA-N	173.212	0.464	0	50	ACAA	
COC(=O)c1cc2cn[nH]c2cn1	95628555	DURKKUMGBDLGQK-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
OC1CN(c2cc(Cl)ncn2)C1	114096994	NLTWFUFMHBZOBY-UHFFFAOYSA-N	185.614	0.311	0	50	ACAA	
C[C@@]1(C2CC2)N=C(S)NC1=O	133312888	ZLZWRJRAXHFANC-ZETCQYMHSA-N	170.237	0.571	0	50	ACAA	
CC(=O)O[C@@H]1CCCN(C(C)=O)C1	201739879	VPBGVDKCUGRLNL-SECBINFHSA-N	185.223	0.560	0	50	ACAA	
CCC[C@@]1(C(=O)NC)CCCN1	233319695	PCCMNBLJSGJBAK-VIFPVBQESA-N	170.256	0.655	0	50	ACAA	
CC(C)(C)n1cccc(C(N)=O)c1=O	238923907	QFUKMGRCJSZWEU-UHFFFAOYSA-N	194.234	0.702	0	50	ACAA	
OC[C@@]12CCNC[C@@H]1C2(F)F	307387750	FCBIOWUGSABRIA-WDSKDSINSA-N	163.167	0.224	0	50	ACAA	
CCO[C@H]1CCN[C@H]1C	601012360	BMIFAMPFDDQXJO-BQBZGAKWSA-N	129.203	0.773	0	50	ACAA	
CC[C@@H](N)[C@]1(O)CN2CCC1CC2	958527581	AFINDDQEYAFCOO-ZJUUUORDSA-N	184.283	0.180	0	50	ACAA	
Cc1cc(N)ccn1	139435	GNCLPNMQEGMNTG-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
COC[C@H]1CCCN1C=O	388701	JNIOQRWRORXADR-SSDOTTSWSA-N	143.186	0.254	0	50	ACAA	in-vitro
CC(=O)O[C@@H]1CN2CCC1CC2	492792	WRJPSSPFHGNBMG-SECBINFHSA-N	169.224	0.644	0	50	ACAA	world
CC(C)(C)OCCN	2507600	BLMLZYILSIZQTL-UHFFFAOYSA-N	117.192	0.760	0	50	ACAA	
CCCn1ccc(N)n1	2537951	LONOODCVABUHFO-UHFFFAOYSA-N	125.175	0.875	0	50	ACAA	
CC(C)(C)OC(=O)NCCCN	2557991	POHWAQLZBIMPRN-UHFFFAOYSA-N	174.244	0.860	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H](C(=O)OC)C1	3639441	SQFQEQDRLAZVJQ-BQBZGAKWSA-N	186.207	0.749	0	50	ACAA	in-vitro
CCN(CC)C[C@H](O)CC(=O)O	4831675	KKTKHCLXZAVTJP-SSDOTTSWSA-N	175.228	0.164	0	50	ACAA	
Oc1cn[nH]c1	6091387	KAUABWYBFARJAF-UHFFFAOYSA-N	84.078	0.115	0	50	ACAA	in-vitro
COc1ccnc(N)c1	6643273	QPHBCOSULYSASF-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
CCOC(=O)C(=O)CC(=O)C(C)C	12539055	HBJPUWYQVWIKSD-UHFFFAOYSA-N	186.207	0.734	0	50	ACAA	in-vitro
O[C@@H]1CCN[C@H](C2CC2)C1	18879304	ZHJOIISPSJWGHQ-SFYZADRCSA-N	141.214	0.509	0	50	ACAA	
NCC1(CO)CCCC1	19091065	WUROIEARWDBJIO-UHFFFAOYSA-N	129.203	0.498	0	50	ACAA	in-vitro
O=C(O)[C@H]1NCc2ccccc21	26896687	OFKFBEJYOHXPIA-QMMMGPOBSA-N	163.176	0.916	0	50	ACAA	in-vitro
CCOc1ccc[nH]c1=O	36223289	LOOYDAFVHQHKCW-UHFFFAOYSA-N	139.154	0.774	0	50	ACAA	in-vitro
O=C(N1CCC[C@@H](O)C1)C(F)(F)F	38003867	PBTYRDMHPNDRSR-RXMQYKEDSA-N	197.156	0.532	0	50	ACAA	
COC(=O)C[C@H](N)C(C)C	44139022	VSYRRAKUNWIGRY-LURJTMIESA-N	145.202	0.533	0	50	ACAA	in-vitro
COC(=O)C1=CC[C@@H]2CC[C@H]1N2C	53223985	MPSNEAHFGOEKBI-VXNVDRBHSA-N	181.235	0.952	0	50	ACAA	in-vitro
NNc1ccc(CC(N)=O)cc1	59393499	FLRUOSOUBZNRQJ-UHFFFAOYSA-N	165.196	0.000	0	50	ACAA	
c1cn2[n+](c1)CCC2	74934376	VELLXGRFCNDSDB-UHFFFAOYSA-N	109.152	0.179	0	50	ACAA	
NNc1nc(Cl)ncc1F	75772050	IMVXJKCVBDUKOZ-UHFFFAOYSA-N	162.555	0.555	0	50	ACAA	in-vitro
CNC[C@@H]1CCCN1C	85588039	VAGHQPQYMACYDU-ZETCQYMHSA-N	128.219	0.300	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCN[C@H](C)C1	95743130	LMRCYTXOCDKRRY-RNFRBKRXSA-N	157.213	0.548	0	50	ACAA	in-vitro
CC(C)C[C@H](N)C(=O)[C@@]1(C)CO1	113080877	ASROSKVBCYFAHU-IONNQARKSA-N	171.240	0.718	0	50	ACAA	in-vitro
N#CN1CCCC[C@@H]1CCO	168159587	SALJWGGAEVGWRM-MRVPVSSYSA-N	154.213	0.704	0	50	ACAA	
O=C1O[C@@H]2C=C[C@H](O)[C@@H]3CC=C[C@@H]1[C@@H]23	216298447	VTDYBGTVRNKWAL-LRPJSKTQSA-N	192.214	0.651	0	50	ACAA	
COCc1ccc(=O)n(C)c1	221393512	WQDUEUVRZFOONA-UHFFFAOYSA-N	153.181	0.532	0	50	ACAA	
O=C1N[C@H]([C@@H]2CCCO2)C12CCC2	225513660	CPGKQFZFXFUWGH-JGVFFNPUSA-N	181.235	0.834	0	50	ACAA	in-vitro
OCc1cc2cccnn2c1	238682009	SWZZBBBXBXYGQT-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	
O=C(O)c1cn(CC(F)F)cn1	300719352	BKLMVULEVIHCQB-UHFFFAOYSA-N	176.122	0.846	0	50	ACAA	
CCc1n[nH]cc1N1CCNC[C@H]1C	685948345	IZUQFDVEVXAHGO-MRVPVSSYSA-N	194.282	0.770	0	50	ACAA	
Cc1n[nH]c(C)c1N	39481	LNVWRBNPXCUYJI-UHFFFAOYSA-N	111.148	0.609	0	50	ACAA	in-vitro
Cn1cnc2nc3n(c2c1=O)CCC3	208885	JYUFVHUEDSGZDL-UHFFFAOYSA-N	190.206	0.076	0	50	ACAA	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)OC	389692	DVVAGRMJGUQHLI-HTQZYQBOSA-N	198.218	0.915	0	50	ACAA	in-vitro
COC(=O)CCSC	1707856	DMMJVMYCBULSIS-UHFFFAOYSA-N	134.200	0.913	0	50	ACAA	endogenous,in-man
CC(C)CC(=O)N1CCNCC1	2578523	OHUHHACSCXRQJS-UHFFFAOYSA-N	170.256	0.464	0	50	ACAA	in-vitro
Cc1cc(O)cc(=O)o1	4273393	NSYSSMYQPLSPOD-UHFFFAOYSA-N	126.111	0.654	0	50	ACAA	biogenic,in-vitro
CCC(=O)NC[C@H]1CCCNC1	4312804	ABUOKCYGDYMIBL-QMMMGPOBSA-N	170.256	0.512	0	50	ACAA	
O=C(O)c1ccc(-n2cnnc2)cc1	4343291	QCNDLFQKKMPZKH-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
CC(=O)O[C@H]1C=C[C@@H](O)C1	4521100	IJDYOKVVRXZCFD-RQJHMYQMSA-N	142.154	0.239	0	50	ACAA	in-vitro
CCCC[S@](=O)C[C@H](O)COC	4948605	BKVFYAIVIXMLFY-PRHODGIISA-N	194.296	0.543	0	50	ACAA	
C[S@](=O)Cn1nnc2ccccc21	5530361	BOJSKXVITVZWSU-CYBMUJFWSA-N	195.247	0.767	0	50	ACAA	
Cc1ccc(N)nc1N	6071281	XKDZQCLCLGOJHN-UHFFFAOYSA-N	123.159	0.554	0	50	ACAA	
COCCn1ccc(C(=O)OC)n1	12396245	TYFZFSNHXXBIIT-UHFFFAOYSA-N	184.195	0.316	0	50	ACAA	in-vitro
CCc1c(C)nc(NC#N)[nH]c1=O	16884249	OXGITRYDJPCXMB-UHFFFAOYSA-N	178.195	0.534	0	50	ACAA	
CN(C)C[C@H]1CCCCN1	19365274	TVQYLBWVRBQOGI-MRVPVSSYSA-N	142.246	0.690	0	50	ACAA	in-vitro
COC(=O)CC[C@@H]1CCC(=O)N1	27557279	ZWKJBVNSPMQOLX-LURJTMIESA-N	171.196	0.218	0	50	ACAA	
CCS(=O)(=O)C1CCNCC1	58256137	JMYXSHLCNUBQQY-UHFFFAOYSA-N	177.269	0.173	0	50	ACAA	in-vitro
C=CC(=O)NCN(CC)CC	96026607	ZAJDVLMXBATHQI-UHFFFAOYSA-N	156.229	0.588	0	50	ACAA	
CN1CC(C(N)=S)=C(N)C1(C)C	101101010	KXYANZQOMCFPHS-UHFFFAOYSA-N	185.296	0.209	0	50	ACAA	
COCCOC1CCC(O)CC1	128491310	IBXBQBMCXJGCDS-UHFFFAOYSA-N	174.240	0.953	0	50	ACAA	
C[C@H](N)CCC(=O)N[C@@H](C)CCO	133262378	IZPAZPHKMZRUNP-YUMQZZPRSA-N	188.271	0.001	0	50	ACAA	
O[C@@H]1C2C[C@@H]3C[C@H](C2)CN1C3	196228056	ITNMCVJZVNTAPY-HCCIXBLDSA-N	153.225	0.667	0	50	ACAA	
CCOC(=O)c1n[nH]c2c1CNC2	204381738	OWUQEUFWBVGZJW-UHFFFAOYSA-N	181.195	0.190	0	50	ACAA	
O=C1N[C@H]2C[C@H]1[C@H]1C[C@@H]21	212109799	QLLWFAQIJNZQQL-FSIIMWSLSA-N	123.155	0.141	0	50	ACAA	
N[C@@H]1COC[C@@H]1Oc1ccccc1	218679044	ZZOFILMOPYGNSQ-ZJUUUORDSA-N	179.219	0.792	0	50	ACAA	
CC(C)NC(=O)N[C@@H]1CC[C@@H](N)C1	259247901	SKHXUQUMCSQNKB-HTQZYQBOSA-N	185.271	0.574	0	50	ACAA	
N[C@]1(c2ncccn2)CCOC1	306540637	WKGFSFPYDXSHKD-MRVPVSSYSA-N	165.196	0.051	0	50	ACAA	
OCC12CC(CO1)C2	536949972	DISAAIHTGSBMRS-UHFFFAOYSA-N	114.144	0.158	0	50	ACAA	
CN(C)C[C@H]1C[C@@H]2CNC[C@@H]2C1	601012345	AXKWYKWLTPFTMN-ILWJIGKKSA-N	168.284	0.794	0	50	ACAA	
O=C(O)C[C@@H]1CNC2(CCC2)CO1	1772716192	XCQJLWKRSZNGJH-SSDOTTSWSA-N	185.223	0.372	0	50	ACAA	
O=C(O)COCC12CCN(CC1)CC2	1775987941	ACMJFMHGBIMGSR-UHFFFAOYSA-N	199.250	0.574	0	50	ACAA	
C=CC(=O)N=c1cc(CC)o[nH]1	1875366013	RNRUFABIWAFSEK-UHFFFAOYSA-N	166.180	0.783	0	50	ACAA	
Cc1nc(C)c(CC(N)=O)s1	332849	FDLJNJWNVFUJKM-UHFFFAOYSA-N	170.237	0.788	0	50	ACAA	
CC[C@H](C)NC=O	396312	NRMJMIGWXUCEEW-YFKPBYRVSA-N	101.149	0.531	0	50	ACAA	
Cc1nnsc1C(=O)O	1235059	NHHQOYLPBUYHQU-UHFFFAOYSA-N	144.155	0.545	0	50	ACAA	in-vitro
O=C(O)c1ncco1	2527143	CQHYICHMGNSGQH-UHFFFAOYSA-N	113.072	0.373	0	50	ACAA	in-vitro
O=c1[nH]c(=S)[nH]c2[nH]ncc12	4353299	SXRSXYWROQWSGJ-UHFFFAOYSA-N	168.181	0.309	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CSCC1=O	5208282	FHZHUDGRHVZVTF-YFKPBYRVSA-N	174.221	0.482	0	50	ACAA	in-vitro
CC(=O)NC[C@H]1CCCNC1	6856976	TXZBOHMPGYOABD-QMMMGPOBSA-N	156.229	0.122	0	50	ACAA	in-vitro
COC(=O)c1ccc(CN)cc1	7370593	AQBJGAUQEJFPKZ-UHFFFAOYSA-N	165.192	0.932	0	50	ACAA	in-vitro
Cc1cc(CO)on1	12370187	OFSDWHRZVRCPBR-UHFFFAOYSA-N	113.116	0.475	0	50	ACAA	in-vitro
CCN(C)[C@H](C)C(=O)O	19092445	VFAGOLZNWJDWBA-RXMQYKEDSA-N	131.175	0.411	0	50	ACAA	
CCOC(=O)c1cc(C(=O)O)ccn1	34478052	RPTHUWLNMZSRBB-UHFFFAOYSA-N	195.174	0.957	0	50	ACAA	in-vitro
CC(C)N1CCC[C@H]1C(=O)O	35300811	CKPAOPWAVKSUPQ-ZETCQYMHSA-N	157.213	0.944	0	50	ACAA	in-vitro
CONC(=O)c1ccccc1	39213149	PBQZQTQFQFYBNJ-UHFFFAOYSA-N	151.165	0.978	0	50	ACAA	in-vitro
O[C@@H]1C=C[C@H]2C[C@H]2C1	43761770	MUCSHVRSJRTXBL-LYFYHCNISA-N	110.156	0.943	0	50	ACAA	
COC(=O)[C@@H]1CC(C)(C)C[C@H]1O	45071469	LIOQNRJTTDJEAH-RNFRBKRXSA-N	172.224	0.957	0	50	ACAA	
O=C(O)C1(c2cnccn2)CC1	66054561	SEUCPZSOHHNMRQ-UHFFFAOYSA-N	164.164	0.593	0	50	ACAA	in-vitro
CC(=O)NN1C(=O)CC[C@H]1C	71773356	JYYPZDBKYQUFOE-RXMQYKEDSA-N	156.185	0.048	0	50	ACAA	
CN1CCC2(CC1)C[C@@H]2N	76574455	OSJIDMBLQNTFLE-ZETCQYMHSA-N	140.230	0.429	0	50	ACAA	
O[C@@H]1C[C@@H]2CCCCN2C1	83255401	JNCBPYOPMRTLKR-JGVFFNPUSA-N	141.214	0.606	0	50	ACAA	in-vitro
O=C1Cc2cc(O)ccc2N1	98176419	ZGTUSQAQXWSMDW-UHFFFAOYSA-N	149.149	0.887	0	50	ACAA	in-vitro
CCOC(=O)C1=CN2C=CC=C[C@@H]2N1	101691861	TYOWYLPAPCUXDU-SECBINFHSA-N	192.218	0.706	0	50	ACAA	
OC[C@H]1C[C@@H]1F	169241837	ZRQVQDAWPHHSMU-DMTCNVIQSA-N	90.097	0.337	0	50	ACAA	
O=C(O)[C@]12CC[C@H]1CNC2	238854986	QAEZUUMPFWMZRI-FSPLSTOPSA-N	141.170	0.071	0	50	ACAA	in-vitro
NCC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	250983023	BNUCRUYKAFGTAA-BIIVOSGPSA-N	153.225	0.950	0	50	ACAA	
COC(=O)C1=CN(C)C(=O)CC1	261004186	UDTYNQPXZMDEIK-UHFFFAOYSA-N	169.180	0.296	0	50	ACAA	
OC[C@@H]1CCC2(CCOCC2)CN1	521399771	KUXXUJMUFVDZEH-VIFPVBQESA-N	185.267	0.528	0	50	ACAA	
N[C@@H](Cc1ccccc1O)C(=O)O	392004	WRFPVMFCRNYQNR-ZETCQYMHSA-N	181.191	0.347	0	50	ACAA	endogenous,in-man
CC(=O)CCCC(=O)O	901275	MGTZCLMLSSAXLD-UHFFFAOYSA-N	130.143	0.830	0	50	ACAA	in-vitro
CN(C)CCC1CCNCC1	1296263	RSFAUZNVDWGQBZ-UHFFFAOYSA-N	156.273	0.938	0	50	ACAA	in-vitro
Nc1ncc(C=O)s1	2577861	HZKMBJCDAXLMDN-UHFFFAOYSA-N	128.156	0.538	0	50	ACAA	in-vitro
COc1ncc(N)cc1C	8698124	RFEMLHVKBYMWAM-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
C1CC(N2CCSCC2)CCN1	19088579	SBNUKGVQXYBWLO-UHFFFAOYSA-N	186.324	0.787	0	50	ACAA	
CC(C)[C@H](N)C(=O)N(C)C	19437691	OKEFIWWKXMYCQJ-LURJTMIESA-N	144.218	0.058	0	50	ACAA	in-vitro
Cc1nc(CN)oc1C	19726750	CXHCESKWMDAIJA-UHFFFAOYSA-N	126.159	0.750	0	50	ACAA	
c1c[nH]c(C2CCNCC2)n1	26461390	YJNKIVCXVAKYRD-UHFFFAOYSA-N	151.213	0.877	0	50	ACAA	in-vitro
COc1ccc(CO)cn1	35570010	YKTYUHMWNUVAAM-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
CN(C1CCNCC1)C1CCOCC1	36321370	QQWAERSFSGQLKL-UHFFFAOYSA-N	198.310	0.849	0	50	ACAA	
CC1(C)C[C@H]1N	39947118	IVYCMLREPMLLEO-SCSAIBSYSA-N	85.150	0.744	0	50	ACAA	in-vitro
Nc1ccnc(-n2cc(CO)cn2)c1	97454903	WJWXXCWTFHFJFZ-UHFFFAOYSA-N	190.206	0.342	0	50	ACAA	
CC1(C)C[C@H](C(N)=O)C(C)(C)N1[O]	100052307	XNNPAWRINYCIHL-ZCFIWIBFSA-N	185.247	0.696	0	50	ACAA	
O=C(O)[C@@H]1CC[C@H]2CCC(=O)N2C1	145414108	WFQSFUFRBIREPZ-RQJHMYQMSA-N	183.207	0.472	0	50	ACAA	
CO[C@@H]1CNCC1(F)F	238330174	XXXYMMDZKGHQBT-SCSAIBSYSA-N	137.129	0.240	0	50	ACAA	
CSCCC(=O)N1CCC1	306300885	VCDRUZHNOWHRCP-UHFFFAOYSA-N	159.254	0.972	0	50	ACAA	
O=C(O)C12CC(CN1C1CC1)C2	1535641183	YVMOSYUCVQRPFX-UHFFFAOYSA-N	167.208	0.698	0	50	ACAA	
FC12CNC(C1)C2	1772795212	XDCLELBDNAPMJH-UHFFFAOYSA-N	101.124	0.460	0	50	ACAA	
O=C(O)C[C@H]1NC(=O)c2ccccc21	309653	ARVSJYVMPQBCTL-MRVPVSSYSA-N	191.186	0.946	0	50	ACAA	in-vitro
O=C(O)C[C@@H]1CCCCN1	406088	PRNLNZMJMCUWNV-LURJTMIESA-N	143.186	0.603	0	50	ACAA	in-vitro
CCSC[C@H](O)CO	2140975	GILAQKILVGHFPX-RXMQYKEDSA-N	136.216	0.093	0	50	ACAA	
Nc1ccc(CO)cc1F	2243164	VADDSNYDZBXHNQ-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	
O=C(O)CC[C@@H]1CCOC1=O	5134259	YUFJCZZAZUVXGI-RXMQYKEDSA-N	158.153	0.414	0	50	ACAA	in-vitro
C=C=CCO	5157491	JXKCVRNKAPHWJG-UHFFFAOYSA-N	70.091	0.320	0	50	ACAA	
COC(=O)NC(C)C	5909939	PWFYXEJZPCACLT-UHFFFAOYSA-N	117.148	0.751	0	50	ACAA	
O=C(O)C1=NN=C(c2cccnc2)C1	6732081	HIRAYXUEKSNNKE-UHFFFAOYSA-N	189.174	0.715	0	50	ACAA	
O=C(O)c1cnc2nc[nH]c2c1	12955779	ZOESYPWVCKOZBH-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
C[C@@H](Nc1ncccn1)C(=O)O	13536162	BAWRRKZCBDUZKE-RXMQYKEDSA-N	167.168	0.362	0	50	ACAA	
COC(=O)[C@H](CN)C(F)(F)F	16159511	IWNHSPZURKMJSI-VKHMYHEASA-N	171.118	0.297	0	50	ACAA	in-vitro
COc1ncccc1CC(=O)O	21985010	CVBFTEUFDQTURR-UHFFFAOYSA-N	167.164	0.717	0	50	ACAA	
c1cncc(C2CNC2)c1	23894218	NICDQCJISYGBRN-UHFFFAOYSA-N	134.182	0.768	0	50	ACAA	in-vitro
N[C@H]1CCC[C@H]1CO	32099062	JFLVVCGMJYMWML-WDSKDSINSA-N	115.176	0.106	0	50	ACAA	in-vitro
CC[C@@H](N)c1cnccn1	37467059	UIIGJODTCNZNMA-ZCFIWIBFSA-N	137.186	0.886	0	50	ACAA	in-vitro
CC(C)=C1C[C@@H](CO)[C@H]1CO	45069381	GUOUPFBCAQNXID-IONNQARKSA-N	156.225	0.944	0	50	ACAA	
CN1CCC[C@@]2(CCNC2)C1=O	54956966	GDSSVYWSZYKWQL-VIFPVBQESA-N	168.240	0.218	0	50	ACAA	in-vitro
OCC1CCN([C@@H]2CCCNC2)CC1	71614538	OGLSGDZTKXTITM-LLVKDONJSA-N	198.310	0.443	0	50	ACAA	
CCOC(=O)[C@H]1CCNCCC1=O	79017111	NUYVIGAOMRNWRB-ZETCQYMHSA-N	185.223	0.118	0	50	ACAA	in-vitro
NCc1ccc(Cl)nn1	79438415	NXUGXZBODUKCKN-UHFFFAOYSA-N	143.577	0.589	0	50	ACAA	in-vitro
CC1(C)OCC[C@@H]1N	115940838	OFBKKJZMUHQYIN-YFKPBYRVSA-N	115.176	0.513	0	50	ACAA	in-vitro
CO[C@@H](C)CO[C@@H](C)C(=O)O	134060557	TXGFGIBALMMHSN-WDSKDSINSA-N	162.185	0.511	0	50	ACAA	
C=CC(=O)NCC(=O)N1CCCCC1	161574185	MRLVYUASEBWZCJ-UHFFFAOYSA-N	196.250	0.301	0	50	ACAA	
O=C(O)CCCn1cnc(Cl)n1	223250717	NUUYPDXHWAHCLA-UHFFFAOYSA-N	189.602	0.796	0	50	ACAA	
O[C@@H]1CCN(C[C@H]2CCCNC2)C1	238853097	IKABXZXCBOWJQX-VHSXEESVSA-N	184.283	0.053	0	50	ACAA	in-vitro
CC(C)[C@@H]1NC(=O)C12C[C@@H]1O[C@H]1C2	521399197	OETAZJZFHSYBQN-FXQIFTODSA-N	181.235	0.688	0	50	ACAA	
N[C@@H](C1CCCC1)C1(O)CCNCC1	958527534	BZQVTNLJWWGYBG-JTQLQIEISA-N	198.310	0.618	0	50	ACAA	
CCn1cnc([C@H](N)C(C)(C)O)c1	958527632	BZAURLMDEHMBQN-QMMMGPOBSA-N	183.255	0.674	0	50	ACAA	
C=CC(=O)NCC1=NOCC1	1776004319	JHDCKJLAHSSNQN-UHFFFAOYSA-N	154.169	0.065	0	50	ACAA	
N[C@@H]1CC2(CCC2)[C@H]1O	1857783135	SRPWFDSZEDKCPO-RITPCOANSA-N	127.187	0.249	0	50	ACAA	
NC(=O)NOCc1ccccc1	84002	IXRIVZOKBPYSPK-UHFFFAOYSA-N	166.180	0.787	0	50	ACAA	
NC(=O)Cc1ccc(O)cc1	157085	YBPAYPRLUDCSEY-UHFFFAOYSA-N	151.165	0.420	0	50	ACAA	biogenic,in-vitro
Cn1ccnc1C(O)c1nccn1C	1022335	MPTVWEGTOFFKKJ-UHFFFAOYSA-N	192.222	0.235	0	50	ACAA	
NCCCCCCN	1543408	NAQMVNRVTILPCV-UHFFFAOYSA-N	116.208	0.464	0	50	ACAA	in-vivo
COC(OC)C(C)=O	1681744	ULVSHNOGEVXRDR-UHFFFAOYSA-N	118.132	0.194	0	50	ACAA	in-vitro
CCOC(=O)CC(=O)COC	3880845	CMKOJBYFNYDATH-UHFFFAOYSA-N	160.169	0.155	0	50	ACAA	in-vitro
OC1CCSCC1	4087234	YODQQARABJQLIP-UHFFFAOYSA-N	118.201	0.874	0	50	ACAA	in-vitro
Cc1cc(=O)n2ccnc2[nH]1	5503889	DGIMBVGOMSXDFW-UHFFFAOYSA-N	149.153	0.331	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)[C@H]1COCCO1	12383401	RNUUDXKPUOWEGZ-RNFRBKRXSA-N	174.196	0.513	0	50	ACAA	
COC(=O)c1ccc(C(=N)NO)cc1	14007568	IGHWNCLZGNNKBN-UHFFFAOYSA-N	194.190	0.777	0	50	ACAA	in-vitro
CC(C)(C)[C@H]1CNCCN1	21983636	ZXJUSCSGOOZJMN-SSDOTTSWSA-N	142.246	0.594	0	50	ACAA	in-vitro
Oc1cncc(Cl)n1	36949546	SKZXVUPFUHQWKS-UHFFFAOYSA-N	130.534	0.836	0	50	ACAA	in-vitro
Cc1c[nH]c(=O)c(C(=O)O)c1	43224389	XPFTYBICSCXZSW-UHFFFAOYSA-N	153.137	0.382	0	50	ACAA	in-vitro
Oc1nnc(CC(F)(F)F)o1	49584927	FEXLBOLRQDDYCG-UHFFFAOYSA-N	168.074	0.880	0	50	ACAA	in-vitro
O=Cc1cc2c(cn1)OCCO2	49587241	OMWBUWDHEZIMGQ-UHFFFAOYSA-N	165.148	0.665	0	50	ACAA	in-vitro
CC(C)n1cnnc1CN	54498219	OWZRZTYYKXCIAI-UHFFFAOYSA-N	140.190	0.318	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2	100844308	FUBZERMWPMTSEB-XAMCCFCMSA-N	196.202	0.984	0	50	ACAA	
O=C1NC(=O)[C@@H]2CCCCC[C@H]12	147762774	HAIRZFFPWCTTKP-KNVOCYPGSA-N	167.208	0.839	0	50	ACAA	
COc1ccnc(C=O)c1OC	166197853	QBEYSYWMWVZVFG-UHFFFAOYSA-N	167.164	0.911	0	50	ACAA	
COC1(OC)CC(CCO)C1	169795862	NZDMNQXQRQDHHH-UHFFFAOYSA-N	160.213	0.768	0	50	ACAA	in-vitro
CC1(C)NCC[C@@H]1N1CCOCC1	205361505	LEESGEVWDFMPMM-VIFPVBQESA-N	184.283	0.459	0	50	ACAA	
Oc1cccc2ncnn12	238726980	RAZWIVLMAOPBLW-UHFFFAOYSA-N	135.126	0.435	0	50	ACAA	
CC1(C(=O)N2CCC[C@@H](N)C2)CC1	306173240	FLFZQYVCDSQYOU-MRVPVSSYSA-N	182.267	0.736	0	50	ACAA	
Nc1cnc2cc(C(=O)O)cnc2c1	584907068	DRTLZSZLSANJPO-UHFFFAOYSA-N	189.174	0.910	0	50	ACAA	
C=CC(=O)NC1(c2ncc[nH]2)CC1	2325890167	GAHTUKVFZDCDRQ-UHFFFAOYSA-N	177.207	0.701	0	50	ACAA	
NC(=O)c1c(N)cccc1F	154077	REPZELLBLWMUAB-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	in-vitro
CC(=O)O[C@H](C)C(=O)O	389740	WTLNOANVTIKPEE-GSVOUGTGSA-N	132.115	0.023	0	50	ACAA	
CC(=O)c1ncccc1N	1420799	OCTRKCGAMLAULG-UHFFFAOYSA-N	136.154	0.866	0	50	ACAA	in-vitro
CCOCCOCCO	1600621	XXJWXESWEXIICW-UHFFFAOYSA-N	134.175	0.032	0	50	ACAA	in-man
CN(C)C[C@H]1CC[C@H](CN(C)C)C1=O	1670753	WSFGETDXBRYWCT-NXEZZACHSA-N	198.310	0.705	0	50	ACAA	
NC(=S)c1cscn1	2527456	SOQQSPURSLWWMI-UHFFFAOYSA-N	144.224	0.777	0	50	ACAA	in-vitro
O=C(O)[C@H]1CNc2ccccc2O1	3888759	VNTNLTOJGXENIZ-MRVPVSSYSA-N	179.175	0.944	0	50	ACAA	
C[C@H](N)C(=O)Nc1ccccc1	6425593	RUBYQYMLYZMHQR-ZETCQYMHSA-N	164.208	0.972	0	50	ACAA	in-vitro
CC(=O)[C@H]1CN(C)CC[C@]1(C)O	13510264	OOSYAXKYAOWSCZ-BDAKNGLRSA-N	171.240	0.278	0	50	ACAA	in-vitro
C=CC(=O)N1CCCC[C@@H]1C(=O)O	19515655	HQDWIBHZAAYQFT-SSDOTTSWSA-N	183.207	0.638	0	50	ACAA	in-vitro
Nc1ccc(F)nn1	30678112	FUZFBUYOMPPPEB-UHFFFAOYSA-N	113.095	0.198	0	50	ACAA	in-vitro
CCOC(=O)c1nn(C)cc1C	34781642	HIQXUZYXOVSBRY-UHFFFAOYSA-N	168.196	0.905	0	50	ACAA	in-vitro
COc1nn(C)c(C)c1N	42384049	OANNGOSSNLIIIV-UHFFFAOYSA-N	141.174	0.319	0	50	ACAA	in-vitro
O=Cc1ccc2c(n1)OCCO2	49587243	SUDWZZCLUSUTBF-UHFFFAOYSA-N	165.148	0.665	0	50	ACAA	
O=C(O)c1n[nH]c2cnccc12	72338612	QDZQGBUZFAVGIW-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
COC(=O)C1CC2(C1)OCCO2	95644218	BBIJGBVAQMCCEV-UHFFFAOYSA-N	172.180	0.313	0	50	ACAA	in-vitro
Brc1cnnnc1	95831016	LSBKXRBABHPHBW-UHFFFAOYSA-N	159.974	0.634	0	50	ACAA	in-vitro
C[C@@H]1CC[C@@H](N)CN1	141178449	CEPZJYNJDFUBDR-PHDIDXHHSA-N	114.192	0.086	0	50	ACAA	
O[C@H]1CCN(c2cnc(Cl)cn2)C1	238725659	CEOBPGRGKBCKFB-LURJTMIESA-N	199.641	0.701	0	50	ACAA	
COC(=O)[C@H](N)[C@H]1C[C@H]2CC[C@H]1C2	250370350	OFARDRBSTJBULS-XSPKLOCKSA-N	183.251	0.923	0	50	ACAA	
C1=CC2(CCOCC2)NC1	687800947	DVDKKOIFTQFULK-UHFFFAOYSA-N	139.198	0.695	0	50	ACAA	
O=C1CC[C@@H]([C@@H](O)C(F)(F)F)CN1	1775955959	CQMJPVQOMPOEFM-INEUFUBQSA-N	197.156	0.436	0	50	ACAA	
O=C(O)CCC(=O)Nc1ccncc1	332836	TXUITVBFNLOICH-UHFFFAOYSA-N	194.190	0.885	0	50	ACAA	in-vitro
CC[C@H](O)CC(=O)OC	391095	XHFXKKFVUDJSPJ-YFKPBYRVSA-N	132.159	0.320	0	50	ACAA	
C[C@@H](CC(=O)O)[C@H](C)C(=O)O	394318	LQNGULJVMSGMOE-WHFBIAKZSA-N	160.169	0.818	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@@H]1CO	2506654	XIRUXUKRGUFEKC-SSDOTTSWSA-N	187.239	0.988	0	50	ACAA	in-vitro
C[C@@H]1CC=CCC1(CO)CO	4578676	OTRKULZGGPEGEA-MRVPVSSYSA-N	156.225	0.944	0	50	ACAA	
Cn1cnc(Br)n1	6072435	KWGLUDZPAMFWJZ-UHFFFAOYSA-N	161.990	0.578	0	50	ACAA	in-vitro
Cc1ncc(C=O)c(N)n1	11919726	NOHYIPRJOCCNMG-UHFFFAOYSA-N	137.142	0.180	0	50	ACAA	in-vitro
CNC(=O)c1cc(C)n(C)n1	13466585	VOHYIZCWGLXIRK-UHFFFAOYSA-N	153.185	0.088	0	50	ACAA	in-vitro
COC(=O)C1CC2(CC(N)C2)C1	32628931	JBPHEHKXYOVGBC-UHFFFAOYSA-N	169.224	0.677	0	50	ACAA	
O=c1nc2cc3c(cc2c[nH]1)OCO3	34135998	DRKHZCJPUDKPRA-UHFFFAOYSA-N	190.158	0.652	0	50	ACAA	
Cc1nc(CN)co1	36533178	ZFKWYIYSYDLCCG-UHFFFAOYSA-N	112.132	0.442	0	50	ACAA	
COc1cc(Cl)nnc1N	75772241	KCKFEBMJVVTSKC-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
C[C@H]1CC[C@@H](CO)CN1	82164207	FMYGWFUUVQICDN-NKWVEPMBSA-N	129.203	0.367	0	50	ACAA	in-vitro
CNC(=O)[C@H](N)c1ccccc1	95634791	YEKJABDQUZLZOA-MRVPVSSYSA-N	164.208	0.432	0	50	ACAA	in-vitro
OCC[C@H]1CN(CC2CC2)CCN1	205361577	RWHLJIGMDPQFHN-JTQLQIEISA-N	184.283	0.053	0	50	ACAA	
O=C(O)c1ccc2c(n1)CCO2	214893912	IBRFTDNKEYTRSZ-UHFFFAOYSA-N	165.148	0.715	0	50	ACAA	
Cc1nnc(O)c(CO)c1C	225517018	CRBUPQRGYOXAPS-UHFFFAOYSA-N	154.169	0.291	0	50	ACAA	in-vitro
C[C@H]1CN(C)CC[C@H]1N1CCNCC1	242728127	YUGJABFUFIIICU-WDEREUQCSA-N	197.326	0.232	0	50	ACAA	
CCOCn1cnc(Cl)n1	252527550	CVXHVHNKNPEQOR-UHFFFAOYSA-N	161.592	0.926	0	50	ACAA	
NC1CC2(CC[C@H]2O)C1	688161047	OUAYHRAFRHTWGZ-YURFNIAASA-N	127.187	0.249	0	50	ACAA	
N=C(N)c1nccn2nccc12	1857779927	AGMWCNWJYVFAHO-UHFFFAOYSA-N	161.168	0.013	0	50	ACAA	
O=C(O)C1(c2ccno2)CC1	1857781215	XBANIQLIEYWNRS-UHFFFAOYSA-N	153.137	0.791	0	50	ACAA	
N=S1(=O)CCC(N)CC1	1875280754	LRISHIITPBUEJX-UHFFFAOYSA-N	148.231	0.154	0	50	ACAA	
O[C@H]1CCC[C@H](O)C1	394653	RLMGYIOTPQVQJR-WDSKDSINSA-N	116.160	0.282	0	50	ACAA	in-vitro
O=C(O)[C@@H](O)C(Cl)(Cl)Cl	1596322	PBXLMODGBAXKQR-PVQJCKRUSA-N	193.413	0.802	0	50	ACAA	
Cc1cccc(P(=O)(O)O)c1	3086388	PLTITAYELKYVLW-UHFFFAOYSA-N	172.120	0.798	0	50	ACAA	
OCCCN1CCCC1	3622806	ZMJQROKRSPSLFH-UHFFFAOYSA-N	129.203	0.465	0	50	ACAA	in-vitro
CC1=NNCC1	5192009	MWCHLFKQTXSQJV-UHFFFAOYSA-N	84.122	0.356	0	50	ACAA	in-vitro
CN1CCOc2cc(C(=O)O)cnc21	12370688	JTDUYLQIBHWRRK-UHFFFAOYSA-N	194.190	0.608	0	50	ACAA	in-vitro
Nc1ncnc2[nH]c(=S)[nH]c12	18125321	BHVOFCPOXNYVCE-UHFFFAOYSA-N	167.197	0.598	0	50	ACAA	in-vitro
CN1CCN(C(=S)S)CC1	19701962	ZRNARZDEJVFNSK-UHFFFAOYSA-N	176.310	0.449	0	50	ACAA	
CC(C)(C)OC(=O)CON	39340639	MXJGKTHZWIGRJG-UHFFFAOYSA-N	147.174	0.218	0	50	ACAA	in-vitro
Cc1cnc(C)c(N)n1	39436852	HYZYHVUIWRRMEZ-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
CC1(C)COC(=O)C(C)(C)N1	54008310	BCBKUYDNRBNODE-UHFFFAOYSA-N	157.213	0.690	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCC(=O)N(C)C1	96032224	UYUSOAYYUUQKSY-ZETCQYMHSA-N	185.223	0.418	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@@]1(N)C2	113205817	XMSVKICKONKVNM-FSDSQADBSA-N	126.203	0.215	0	50	ACAA	
Nc1ccc2c(c1)CC(=O)NC2	117976795	OITCERKIGHCLPY-UHFFFAOYSA-N	162.192	0.441	0	50	ACAA	
COC(=O)C[C@@H]1CNCC[C@H]1C	260976885	MGOYZIYHCVPAJF-HTQZYQBOSA-N	171.240	0.795	0	50	ACAA	
C=CC(=O)N(C)[C@@H](C)C[S@](C)=O	307946273	JMSVCBBKNHZCQE-MADCSZMMSA-N	189.280	0.398	0	50	ACAA	
OC[C@@H]1[C@@H](CO)C1(Cl)Cl	77623	AUOAVOUVRZCQEQ-QWWZWVQMSA-N	171.023	0.391	0	50	ACAA	
CN[C@H]1CCCCC1=O	541952	LWXRVGSVNXASAD-LURJTMIESA-N	127.187	0.718	0	50	ACAA	
CCCNC	1648987	GVWISOJSERXQBM-UHFFFAOYSA-N	73.139	0.616	0	50	ACAA	in-vitro
Cc1cc(=O)[nH]c(O)c1C	2546977	KIEGFAYDOKCBOK-UHFFFAOYSA-N	139.154	0.697	0	50	ACAA	in-vitro
NCc1cn2cccnc2n1	3887194	PFJRNIUANBPJHS-UHFFFAOYSA-N	148.169	0.188	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC(N)C1	4203658	WPGLRFGDZJSQGI-UHFFFAOYSA-N	172.228	0.564	0	50	ACAA	in-vitro
C[C@@H]1[C@@H](O)C2CCN1CC2	4787691	VLJPCCPJHQAAQB-HTRCEHHLSA-N	141.214	0.461	0	50	ACAA	
CC(=O)C[C@@H]1C[C@@H](C)C(=O)O1	4973103	XDZZBQYRCAUXGG-VDTYLAMSSA-N	156.181	0.917	0	50	ACAA	
CC[C@H](O)C[C@H](C)O	5923051	TXGJTWACJNYNOJ-WDSKDSINSA-N	118.176	0.528	0	50	ACAA	
CC[C@@](C)(CN)N1CCOCC1	19413945	RNGALZNABGSEIF-VIFPVBQESA-N	172.272	0.446	0	50	ACAA	
NC(=O)c1cncs1	33606455	GGNIKGLUPSHSBV-UHFFFAOYSA-N	128.156	0.242	0	50	ACAA	in-vitro
COP(=O)(CO)OC	34617617	OIERWUPLBOKSRB-UHFFFAOYSA-N	140.075	0.422	0	50	ACAA	
O=C1CCC2(CCNCC2)O1	36533249	SEUNTAIZLCAWDW-UHFFFAOYSA-N	155.197	0.446	0	50	ACAA	in-vitro
CN1CCNC(=O)[C@H]1c1ccccc1	65731440	KUVJOLVZDVEQGN-SNVBAGLBSA-N	190.246	0.789	0	50	ACAA	
O=C(O)c1c[nH]nc1Cl	66345516	AOFKZNFCUHQSLA-UHFFFAOYSA-N	146.533	0.761	0	50	ACAA	
C1CNC[C@]2(C1)CCOC2	70063807	ARDULWLULNPQBX-QMMMGPOBSA-N	141.214	0.777	0	50	ACAA	
O[C@H]1C[C@@H]2C=C[C@@H]1C[C@H]2O	104300235	KAZXCICULANIQQ-SOSBWXJGSA-N	140.182	0.304	0	50	ACAA	
COC(=O)[C@H]1CNCC12CCOCC2	164952482	IMHCCOTUHJJCIV-MRVPVSSYSA-N	199.250	0.176	0	50	ACAA	
CSC1=NC(C)(C)NN1C	196189542	XLVUBEOZAGSBLL-UHFFFAOYSA-N	159.258	0.892	0	50	ACAA	
NC[C@@H]1C[C@H]1C(F)F	219143762	PSQQHVRRDBJQHO-IUYQGCFVSA-N	121.130	0.846	0	50	ACAA	
C[C@H]1C[C@H](O)C[C@@H](C)N1	238853059	IEMVEYRBXJCBBQ-KVSKUHBBSA-N	129.203	0.508	0	50	ACAA	
COC(=O)[C@]12[C@H]3[C@H]4C[C@H]([C@@H]5[C@H]4[C@H]51)[C@H]32	247823069	ISEFHCPKFWTYCF-KNOLPRCOSA-N	176.215	0.917	0	50	ACAA	
COC1(C(=O)C2CC2)CCNCC1	306726260	LWQRLPCPVZLSOY-UHFFFAOYSA-N	183.251	0.734	0	50	ACAA	
CC(C)(C)NC(=O)N[C@H]1CC[C@@H](N)C1	307384740	JXDUOZGPSKGSPP-SFYZADRCSA-N	199.298	0.964	0	50	ACAA	
C[C@@H](C(=O)N1CC=CC1)n1cncn1	910006055	SJALLTVYWVJIJN-QMMMGPOBSA-N	192.222	0.238	0	50	ACAA	
NCc1cc2cc(C(=O)O)cnc2[nH]1	1775955958	CMZCRRPVVSIQCZ-UHFFFAOYSA-N	191.190	0.720	0	50	ACAA	
NC(=O)[C@H]1C[C@H]1C1CCOCC1	1775965337	YDUFQMRPLXYMCF-YUMQZZPRSA-N	169.224	0.534	0	50	ACAA	
CC(C)[C@H]1CN2C[C@H](N)C[C@H]2CO1	1857690560	NMULDQBAJUZEQX-KXUCPTDWSA-N	184.283	0.443	0	50	ACAA	
NC[C@@H]1CCCC2(CC(C(=O)O)C2)O1	1857783015	IYFATSKQNMIASC-ZCUBBSJVSA-N	199.250	0.748	0	50	ACAA	
CCOC(=O)c1cccc[n+]1C	401406	FGWWMNYOHYYHRP-UHFFFAOYSA-N	166.200	0.688	0	50	ACAA	in-vitro
N[C@H](Cc1cccnc1)C(=O)O	4222894	DFZVZEMNPGABKO-SSDOTTSWSA-N	166.180	0.036	0	50	ACAA	biogenic,in-vitro
C[C@H]1CCCOC1=O	6037547	SPEHEHYVDRYEDX-YFKPBYRVSA-N	114.144	0.960	0	50	ACAA	in-vitro
O=C(O)C(=O)NC1CCCCC1	11535759	JXKXKOUBASQQOF-UHFFFAOYSA-N	171.196	0.520	0	50	ACAA	in-vitro
OC1(CN2CCCC2)CCNCC1	19093120	KVPDUDGJCYNUMH-UHFFFAOYSA-N	184.283	0.197	0	50	ACAA	in-vitro
C[C@H](N)C(=O)N1CCCC[C@H]1C	19436297	FZZIMRQDJKXDFD-SFYZADRCSA-N	170.256	0.735	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCCCNC1	19947715	RRKCNYMLYVVFAP-MRVPVSSYSA-N	142.246	0.690	0	50	ACAA	in-vitro
CN1C(=O)COc2cc(O)ccc21	36260763	RUTAYSHHZZEJJR-UHFFFAOYSA-N	179.175	0.747	0	50	ACAA	
CC(C)c1nnc(CO)o1	42383616	RXTQZBAFYARQJE-UHFFFAOYSA-N	142.158	0.685	0	50	ACAA	in-vitro
CN1C(=O)Cc2ccc(C(=O)O)cc21	44682244	SXEPPYTUCBLQGT-UHFFFAOYSA-N	191.186	0.904	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CC[C@H](N)C1	78210733	GBSHHLOUZFKHSC-BQBZGAKWSA-N	157.213	0.677	0	50	ACAA	in-vitro
O=C1C[C@@H]2CC=C[C@@H]2N1	95743057	KCZDQPANKVXLEA-WDSKDSINSA-N	123.155	0.451	0	50	ACAA	
NC(=O)c1nnn(C2CCCC2)c1N	143998329	UVWBVAPKATYCLL-UHFFFAOYSA-N	195.226	0.074	0	50	ACAA	
CC1(C)NC(=O)CC[C@H]1N	225392080	CBZJRZDJIJZFOK-RXMQYKEDSA-N	142.202	0.002	0	50	ACAA	in-vitro
CS(=O)(=O)N1C[C@H]2CCCC[C@H]21	230113639	VIALRGDOMSNFFU-HTQZYQBOSA-N	189.280	0.820	0	50	ACAA	
CC1(C)CC(=O)CCS1(=O)=O	238179734	YKXNFIMMZYPOCI-UHFFFAOYSA-N	176.237	0.543	0	50	ACAA	
O=C1CCC[C@H]2CN[C@@H](C(=O)O)[C@@H]12	238638065	DMNSDPZPAJSLEE-UIISKDMLSA-N	183.207	0.028	0	50	ACAA	
COC(=O)[C@H]1C[C@@H]2CNC[C@@H]2C1	250361982	FHIJCASAUMRSAS-RNLVFQAGSA-N	169.224	0.405	0	50	ACAA	
C[C@]1(N)CCO[C@@]12CC2(F)F	1535645635	LXHCNMXXGMVANQ-WDSKDSINSA-N	163.167	0.902	0	50	ACAA	
O=C(O)[C@@H]1CNC2(CCCC2)C1	1775954749	FMEDJSAHAVOJSS-ZETCQYMHSA-N	169.224	0.993	0	50	ACAA	
NC[C@@]12CC[C@@H](C1)OC2	1857783268	PWTRQPJJYLYYDT-NKWVEPMBSA-N	127.187	0.514	0	50	ACAA	
CN(N)c1cnc2ccccc2n1	165339	NVSYEKJHPNMSTR-UHFFFAOYSA-N	174.207	0.940	0	50	ACAA	in-vitro
CN[C@H](CC(C)C)C(=O)O	403026	XJODGRWDFZVTKW-ZCFIWIBFSA-N	145.202	0.705	0	50	ACAA	in-vivo
CC[C@H](C)[C@H](NC=O)C(=O)O	1576287	IONXXIKCTQHZNC-WDSKDSINSA-N	159.185	0.232	0	50	ACAA	endogenous,in-vitro
NC1CCSCC1	1698091	RPIXOLUIHUFDOY-UHFFFAOYSA-N	117.217	0.841	0	50	ACAA	in-vitro
O=C1OCCO1	1718594	KMTRUDSVKNLOMY-UHFFFAOYSA-N	88.062	0.153	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H]1C(N)=O	1730122	FGJUPRFXIMWVNF-DMTCNVIQSA-N	99.133	0.128	0	50	ACAA	
Cc1cnc2c(C(=O)O)cnn2c1	2554044	JCNOXGKQXXFWCM-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
Cc1cc(CN)on1	9355850	JKVMPILAJBLISV-UHFFFAOYSA-N	112.132	0.442	0	50	ACAA	in-vitro
C[C@H]1CNCCC1=O	12650060	KTWRIXHINMYODR-YFKPBYRVSA-N	113.160	0.185	0	50	ACAA	in-vitro
Nc1ccc(O)cc1N	13510140	OVOZYARDXPHRDL-UHFFFAOYSA-N	124.143	0.557	0	50	ACAA	in-vitro
CCn1ccnc1CO	16902430	QYEQHVNOKQUFFM-UHFFFAOYSA-N	126.159	0.395	0	50	ACAA	in-vitro
CN(C)CCCN(C)C1CCNCC1	34928836	CTQCSCBIGWYJBO-UHFFFAOYSA-N	199.342	0.622	0	50	ACAA	
CCOC(=O)c1cc(NC(C)=O)[nH]n1	72334134	PVFLYGKLZFIPAL-UHFFFAOYSA-N	197.194	0.545	0	50	ACAA	
CC(=O)CN1CC=CCC1	145285035	KNVWOPWNNISHKD-UHFFFAOYSA-N	139.198	0.837	0	50	ACAA	
Cn1ncc2c(NN)ccnc21	156676960	XBLSXCFCHQWPBO-UHFFFAOYSA-N	163.184	0.254	0	50	ACAA	in-vitro
COc1ccc([C@@H]2OCC[C@H]2N)cn1	166914075	IMGBKSBUHUSTBO-SCZZXKLOSA-N	194.234	0.879	0	50	ACAA	
C[C@@H]1C[C@@H](CC(=O)O)CN1	220040212	KWMUNJBQKNUYKO-RITPCOANSA-N	143.186	0.459	0	50	ACAA	
CN1C[C@]2(C)CNC[C@]2(C)C1	238354872	HUJAYOROWVAELT-DTORHVGOSA-N	154.257	0.548	0	50	ACAA	
CCOC(=O)[C@@H]1C[C@H](O)CCO1	238796427	QTTRVQVEPJZWQD-RQJHMYQMSA-N	174.196	0.089	0	50	ACAA	in-vitro
O[C@@H]1CCCC[C@@H]1[C@@H]1COCCN1	241383421	MVFWFHRBUWLEME-KXUCPTDWSA-N	185.267	0.526	0	50	ACAA	
O[C@H]1C[C@H]2C=C[C@H]3C[C@@H](O)[C@@H]1[C@H]23	247857363	KMEWXMMVQQNLKQ-RBJBGQHSSA-N	166.220	0.550	0	50	ACAA	
C[C@@H]1N[C@H](C(=O)O)CC[C@H]1C	307112421	PPMABERJXVCMJH-VQVTYTSYSA-N	157.213	0.848	0	50	ACAA	
Cc1cn2nccc2c(=O)[nH]1	1536221419	DKTUMQYPVAVXKI-UHFFFAOYSA-N	149.153	0.331	0	50	ACAA	
CC(C)(C)[C@@H]1C[C@H](N)C(=O)N1	1772717615	QEDXXKFAGWMCMF-WDSKDSINSA-N	156.229	0.248	0	50	ACAA	
NC(=O)c1ccccc1OCC(=O)O	51262	RLISWLLILOTWGG-UHFFFAOYSA-N	195.174	0.249	0	50	ACAA	in-man
O=C1c2ccccc2C(=O)N1CO	76113	MNSGOOCAMMSKGI-UHFFFAOYSA-N	177.159	0.232	0	50	ACAA	in-vitro
COC(OC)c1ccn(C)n1	163192	KGKHJTGWURATBU-UHFFFAOYSA-N	156.185	0.712	0	50	ACAA	in-vitro
CSC(=S)N1CCOCC1	245635	VJOUSDFNBHXWJA-UHFFFAOYSA-N	177.294	0.967	0	50	ACAA	
Nc1cccc(CO)c1N	1435961	FYUDUZRLZITSTF-UHFFFAOYSA-N	138.170	0.343	0	50	ACAA	
Cc1cc(C[C@H](N)C(=O)O)ccc1O	1713866	MQHLULPKDLJASZ-QMMMGPOBSA-N	195.218	0.655	0	50	ACAA	in-vitro
O=C(O)c1cncs1	2586002	YZVFSQQHQPPKNX-UHFFFAOYSA-N	129.140	0.841	0	50	ACAA	in-vitro
c1cc2nsnc2c2n[nH]nc12	6557481	KECDJDRICSKUJS-UHFFFAOYSA-N	177.192	0.963	0	50	ACAA	
COC(=O)C(=O)CC(C)C	14592723	LFVDEVQENPHSSD-UHFFFAOYSA-N	144.170	0.775	0	50	ACAA	in-vitro
CCC(=O)C(=O)OC	14619056	XPIWVCAMONZQCP-UHFFFAOYSA-N	116.116	0.139	0	50	ACAA	in-vitro
COc1cc2nc[nH]c(=O)c2cc1O	21298339	OKZIRNNFVQCDSA-UHFFFAOYSA-N	192.174	0.637	0	50	ACAA	in-vitro
COCCCN1CCC(N)CC1	34974470	HIXAJGFVNMKLML-UHFFFAOYSA-N	172.272	0.446	0	50	ACAA	in-vitro
CCOc1ncccc1C(N)=O	58143817	FXEXMJJMSRWMTI-UHFFFAOYSA-N	166.180	0.579	0	50	ACAA	in-vitro
CCCc1cc(=O)n(C)c(=O)n1C	71772988	NDBRFYUCFUJQKP-UHFFFAOYSA-N	182.223	0.037	0	50	ACAA	
NNc1nnc(Cl)cc1C(=O)O	95802930	XYSNHNLTNNUZLI-UHFFFAOYSA-N	188.574	0.114	0	50	ACAA	in-vitro
O=C1CCN(c2ncc(F)cn2)CC1	128445401	AZDLWIVOIHYEEK-UHFFFAOYSA-N	195.197	0.785	0	50	ACAA	
O=[S@@]1CCNCC12CCC2	140621526	VTAJJDYVZGCYME-JTQLQIEISA-N	159.254	0.261	0	50	ACAA	
CO[C@H](C(=O)O)c1cnn(C)c1	147859787	SSKZHTJPMHEWFU-LURJTMIESA-N	170.168	0.192	0	50	ACAA	in-vitro
C[C@H](O)CNC(=O)Nc1ccccn1	169847225	PAUGXVCJHAVPST-ZETCQYMHSA-N	195.222	0.584	0	50	ACAA	
CCOC(=O)[C@H]1CCC(=O)N[C@H]1C	260179296	PNRXXRIFXZEWAZ-BQBZGAKWSA-N	185.223	0.464	0	50	ACAA	
O=C(O)C[C@H]1CCNC2(CC2)C1	1535645487	FOSREUKUPHSEFQ-SSDOTTSWSA-N	169.224	0.993	0	50	ACAA	
COC(=O)c1c(C)nn2c1CNCC2	1857783416	MZFZMFSIAARUQW-UHFFFAOYSA-N	195.222	0.081	0	50	ACAA	
O=C1CCCc2c1cnc1ncnn21	1389331	QMCFBAYSPJNHHZ-UHFFFAOYSA-N	188.190	0.643	0	50	ACAA	
CC(C)OCCO	1591818	HCGFUIQPSOCUHI-UHFFFAOYSA-N	104.149	0.404	0	50	ACAA	
CN(C)c1cc(Cl)nc(N)n1	1698532	FSSOQNSFFZSKAX-UHFFFAOYSA-N	172.619	0.778	0	50	ACAA	in-vitro
COC(=O)[C@@H](O)Cc1ccccc1	2390922	NMPPJJIBQQCOOI-VIFPVBQESA-N	180.203	0.763	0	50	ACAA	in-vitro
CS(=O)(=O)n1cccc1C=O	2519477	NHOBBIVFUQBEMI-UHFFFAOYSA-N	173.193	0.108	0	50	ACAA	in-vitro
Cc1nc(C(N)=O)cs1	2559290	JFBXSNFENTXBSX-UHFFFAOYSA-N	142.183	0.550	0	50	ACAA	in-vitro
C[C@@H](CCCC(=O)O)C(=O)O	2573948	JZUMVFMLJGSMRF-YFKPBYRVSA-N	160.169	0.962	0	50	ACAA	in-man
O[C@@H]1CCN[C@H]2CCCC[C@@H]21	4011514	MLQARXBFLAEGNM-XHNCKOQMSA-N	155.241	0.899	0	50	ACAA	in-vitro
N[C@H]1CCCCC1=O	4722147	KMLPEYHLAKSCGX-YFKPBYRVSA-N	113.160	0.457	0	50	ACAA	in-vitro
C[C@H](F)CO	8698350	WKXZJCKWUCBECD-VKHMYHEASA-N	78.086	0.337	0	50	ACAA	in-vitro
COC(OC)C(=O)N1CCCCC1	12336397	WQAKEXCQFZNEFH-UHFFFAOYSA-N	187.239	0.618	0	50	ACAA	in-vitro
Cc1cc(CN2CCNCC2)no1	19230068	PHLMNRYXLHHLJG-UHFFFAOYSA-N	181.239	0.388	0	50	ACAA	in-vitro
C[C@H]1C[C@H]1N	36379813	PYTANBUURZFYHD-IUYQGCFVSA-N	71.123	0.354	0	50	ACAA	in-vitro
CCOC(=O)CCN1CCC(=O)CC1	41635257	KYBGYVYGAHECAE-UHFFFAOYSA-N	199.250	0.605	0	50	ACAA	in-vitro
CC1(N)CCOCC1	62820453	HECZPOCJWCHBHK-UHFFFAOYSA-N	115.176	0.514	0	50	ACAA	in-vitro
CCOC(=O)[C@H](CC)CN	78724374	XDXLAPISJVHRKE-ZCFIWIBFSA-N	145.202	0.534	0	50	ACAA	
O=C1COc2ncc(C(=O)O)cc2N1	83254568	HPXKNLCQHHPJFS-UHFFFAOYSA-N	194.146	0.111	0	50	ACAA	in-vitro
O=C1CCCC(=O)C1	100003028	HJSLFCCWAKVHIW-UHFFFAOYSA-N	112.128	0.699	0	50	ACAA	in-vitro
O=C(O)[C]1[CH][CH][CH][CH]1	100011903	OYRAFTKCXLVXCO-UHFFFAOYSA-N	109.104	0.476	0	50	ACAA	
C[C@@H]1[C@H](O)[C@@H]2[C@@H]1C(C)(C)S2(=O)=O	101036152	IDKDJUVQBOJVIU-VZFHVOOUSA-N	190.264	0.189	0	50	ACAA	
CC(=O)[C@H]1[C@@H](O)C[C@H]2CC[C@H]1N2C	103677187	YQBQEOUKOBDAMW-DOLQZWNJSA-N	183.251	0.419	0	50	ACAA	
CC1(C)CNCc2ccc(=O)[nH]c21	140053151	MYUUFWUXGFHHMZ-UHFFFAOYSA-N	178.235	0.756	0	50	ACAA	
Cc1cc(C(N)=O)nn1C(C)C	141679696	AXRUGAFWUCNQQM-UHFFFAOYSA-N	167.212	0.871	0	50	ACAA	
CC(C)n1cc([C@H](C)O)nn1	162585635	PBOCCKDVSPHWML-LURJTMIESA-N	155.201	0.912	0	50	ACAA	
N#CN(CCO)Cc1ccccc1	168195677	WVHDPVKLWVCIQG-UHFFFAOYSA-N	176.219	0.962	0	50	ACAA	
CCOC(=O)[C@H]1C[C@@H]2CNC[C@@H]2C1	242592421	OTXFHRIJKRGBMY-AYMMMOKOSA-N	183.251	0.795	0	50	ACAA	
COC(=O)[C@]12[C@@H]3[C@H]4[C@@H]5C[C@H]([C@H]43)[C@@H]1[C@@H]52	247823073	ISEFHCPKFWTYCF-XVYVMTAISA-N	176.215	0.917	0	50	ACAA	
OC[C@H]1[C@@H]2C=C[C@@H]([C@H]3C[C@@H]23)[C@H]1CO	247875880	NWMGERZRNVLCAR-MXULBQIISA-N	180.247	0.655	0	50	ACAA	
Cn1ncc(C=O)c1F	259298968	NCLCZBDHCVJAOT-UHFFFAOYSA-N	128.106	0.372	0	50	ACAA	
C=CC(=O)N[C@@H]1CCOC[C@@H]1OC	307382959	IEECGXMPLHGUCF-SFYZADRCSA-N	185.223	0.093	0	50	ACAA	
CC[C@@](C)(N)CNC(=O)NC(C)C	725254987	MKINUHROTROFJV-SECBINFHSA-N	187.287	0.821	0	50	ACAA	
N[C@H](CCC(F)(F)F)C1(O)COC1	958528286	PWAIYVAOWYMPAB-RXMQYKEDSA-N	199.172	0.418	0	50	ACAA	
O=C(O)c1c[nH]c(=O)c2ccncc12	1857783505	UMPLOXDBWWJJFJ-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	
Cc1ccnc(SCC(N)=O)n1	419487	DUOJRBRFWMBOOS-UHFFFAOYSA-N	183.236	0.362	0	50	ACAA	
Nc1nccc(Cl)n1	967348	DBGFGNCFYUNXLD-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
CCOC(=O)CNC(C)C	1605229	ROGQHXXFNVNMSC-UHFFFAOYSA-N	145.202	0.548	0	50	ACAA	in-vitro
NS(=O)(=O)c1cc(F)cc(F)c1	2576766	MKQPOVUFDWKPNO-UHFFFAOYSA-N	193.174	0.612	0	50	ACAA	in-vivo
O=CNCc1cccc(CNC=O)c1	3132312	ZUUAKXMTKFCWJM-UHFFFAOYSA-N	192.218	0.179	0	50	ACAA	
C[C@@H]1CC(C)(C)[C@@H](CN)[C@@H]1N	3861413	QKHWUKPTSMULMZ-GJMOJQLCSA-N	156.273	0.955	0	50	ACAA	
Cc1nc(=O)c(CC(=O)O)c(C)[nH]1	5045421	VOOQEOLOKRTHEB-UHFFFAOYSA-N	182.179	0.014	0	50	ACAA	in-vitro
Ic1nc[nH]n1	5204774	KSCNOSBFEDSBOM-UHFFFAOYSA-N	194.963	0.409	0	50	ACAA	in-vitro
COc1ccc(C(N)=O)c(F)c1	12973385	PPDWIFWFDZEROI-UHFFFAOYSA-N	169.155	0.933	0	50	ACAA	in-vitro
CCNC(C)(C)CO	19093059	CPEPOQRXWWGDCU-UHFFFAOYSA-N	117.192	0.367	0	50	ACAA	in-vitro
COC(=O)[C@H]1Cc2ccccc2CN1	34781416	YTNGWXICCHJHKA-SNVBAGLBSA-N	191.230	0.874	0	50	ACAA	in-vitro
C[S@](=O)c1ccc(CN)cc1	35287563	OVDPJXUHQXPHIX-LLVKDONJSA-N	169.249	0.883	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC(F)(F)CN1	39058486	RPYSGPRTWAWWKK-BYPYZUCNSA-N	165.139	0.157	0	50	ACAA	in-vitro
COc1ccnc(C(=O)O)n1	40448804	SAJWBBTYRMBHDQ-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
Nc1ccc2c(c1)N[C@@H](CO)CO2	40763434	QULMQWMDJWXOMS-ZETCQYMHSA-N	180.207	0.434	0	50	ACAA	in-vitro
Nc1cc(F)c(C(=O)O)cc1N	125083529	VMZYHYPZUMUAPN-UHFFFAOYSA-N	170.143	0.688	0	50	ACAA	
O=C(O)c1cncc(-n2ccnn2)c1	170594083	TUPDNQMQMIOGHD-UHFFFAOYSA-N	190.162	0.361	0	50	ACAA	in-vitro
CN1C[C@H]2CC[C@H]1CN2	218268928	GXIMUJOQZCMEFY-RQJHMYQMSA-N	126.203	0.052	0	50	ACAA	
O=C1N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12	238854420	NPAUQPZSOILENA-YTLHQDLWSA-N	137.182	0.531	0	50	ACAA	in-vitro
N[C@H](C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2	251520468	WSYBJHMJCCMCNJ-HSNKUXOKSA-N	169.224	0.835	0	50	ACAA	
C=CC(=O)N[C@@]1(C)CCO[C@H]1C	300363380	FABWJFRUOAONDW-CBAPKCEASA-N	169.224	0.856	0	50	ACAA	
COC1(C)CN(c2nccnc2F)C1	402711989	SNLOJNXUHZRFOX-UHFFFAOYSA-N	197.213	0.841	0	50	ACAA	
C[C@]1(C(F)F)COCCN1	575576330	RKIRNHQOBVKQJN-ZCFIWIBFSA-N	151.156	0.630	0	50	ACAA	
CC[C@H](N)[C@]1(O)CCCN(C)CC1	958527963	JVCATNHWTZNECK-UWVGGRQHSA-N	186.299	0.571	0	50	ACAA	
C=CC(=O)N[C@H](CC1CC1)C(=O)OC	1346091268	UPJPGRQVHZNGJI-MRVPVSSYSA-N	197.234	0.630	0	50	ACAA	
Nc1cc(C(=O)O)ccc1C(=O)O	389863	GPNNOCMCNFXRAO-UHFFFAOYSA-N	181.147	0.665	0	50	ACAA	in-vitro
CCCC(=O)O	895132	FERIUCNNQQJTOY-UHFFFAOYSA-N	88.106	0.871	0	50	ACAA	endogenous,investigational
Cc1ccc(S(N)(=O)=O)cc1C	1865425	HSPZFYZBTVVAOC-UHFFFAOYSA-N	185.248	0.951	0	50	ACAA	in-vitro
Cc1cc(=O)n(C)[nH]1	3199631	JXPVQFCUIAKFLT-UHFFFAOYSA-N	112.132	0.022	0	50	ACAA	
NCc1ccccc1C[C@@H](N)C(=O)O	4241966	RDAKEAJYLGZEEA-SECBINFHSA-N	194.234	0.100	0	50	ACAA	in-vitro
C=CC(=O)O[C@H]1C(=O)OCC1(C)C	4280601	ICMBTQSRUNSRKI-ZETCQYMHSA-N	184.191	0.667	0	50	ACAA	
COC(=O)c1cscn1	4368835	KUWWRNNYEYGSBQ-UHFFFAOYSA-N	143.167	0.930	0	50	ACAA	in-vitro
CNC[C@@H](O)c1cccc(OC)c1	5996425	ZIGVURPVSKJORL-SNVBAGLBSA-N	181.235	0.948	0	50	ACAA	in-vitro
COCCNC[C@@H]1CCCO1	19090251	XFMVWTLWOAPUIJ-QMMMGPOBSA-N	159.229	0.401	0	50	ACAA	in-vitro
O=C(O)Cc1cccnn1	20417425	RWHJUYXIHVKMDK-UHFFFAOYSA-N	138.126	0.104	0	50	ACAA	
CCCCCNC=O	25695497	UBKOTQBYKQFINX-UHFFFAOYSA-N	115.176	0.923	0	50	ACAA	
OCCC1CCC(O)CC1	34142446	SZIBVWWQOOVXHS-UHFFFAOYSA-N	144.214	0.920	0	50	ACAA	in-vitro
N[C@H]1CCCN(c2cnccn2)C1	40434788	QGYMAHRAAGMMDJ-QMMMGPOBSA-N	178.239	0.404	0	50	ACAA	in-vitro
CC1=NNC(=O)[C@@H](O)C12CCCCC2	66055245	SHXHESHGYKUKMB-MRVPVSSYSA-N	196.250	0.804	0	50	ACAA	
NC1(CC(=O)O)CCSCC1	72323998	AGEPUGUICFKKBP-UHFFFAOYSA-N	175.253	0.686	0	50	ACAA	biogenic
O=S1(=O)C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1	100991086	QXFZZULXEGYJJE-JBDRJPRFSA-N	184.260	0.853	0	50	ACAA	
Nc1ccc(S(=O)(=O)C2CC2)nc1	147695339	SJXAXIWBBXTKEX-UHFFFAOYSA-N	198.247	0.600	0	50	ACAA	
COC(=O)c1ncnc(C)c1C	200968949	LUOOHTQHWWDINV-UHFFFAOYSA-N	166.180	0.880	0	50	ACAA	
O[C@@H]1CCCC[C@@H]1[C@H]1COCCN1	241383423	MVFWFHRBUWLEME-OPRDCNLKSA-N	185.267	0.526	0	50	ACAA	
NCCC1(CO)CCC1	259372288	QOURODYGKSCDKE-UHFFFAOYSA-N	129.203	0.498	0	50	ACAA	
COc1ccc2c(c1)no[n+]2[O-]	87673	ABSKHUSUHODMEL-UHFFFAOYSA-N	166.136	0.470	0	50	ACAA	
COCCSCCO	2013249	OYUACNRNQVYILQ-UHFFFAOYSA-N	136.216	0.358	0	50	ACAA	in-vitro
COC(=O)Cc1ccc(O)c(C=O)c1	2539980	NUMJEIDLAXIVPL-UHFFFAOYSA-N	194.186	0.920	0	50	ACAA	in-vitro
CCCCOC[C@@H](O)CO	4284068	JCYHHICXJAGYEL-ZETCQYMHSA-N	148.202	0.156	0	50	ACAA	
CC(=O)CC(=O)Nc1nncs1	5383007	OSIYBNFBPWPPLX-UHFFFAOYSA-N	185.208	0.456	0	50	ACAA	
Nc1ncnn2cccc12	8764136	VSPXQZSDPSOPRO-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
c1cn2ccnc2cn1	12356946	MBVAHHOKMIRXLP-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	in-vitro
C[P@](=O)(O)CCC(=O)O	20123861	QXFUBAAEKCHBQY-UHFFFAOYSA-N	152.086	0.361	0	50	ACAA	in-vitro
COC[C@H](C)NC(=O)c1coc(C)n1	22538481	SBYNDXYIXMSXDK-LURJTMIESA-N	198.222	0.748	0	50	ACAA	
Nc1cccc2c1CNCC2	24624354	GIIQUGGTGRRQEN-UHFFFAOYSA-N	148.209	0.915	0	50	ACAA	in-vitro
O=C(O)c1ccc(CO)cn1	34078178	JFOQWSKCLFWNSW-UHFFFAOYSA-N	153.137	0.272	0	50	ACAA	in-vitro
O=C1CCCc2cc(=O)[nH]cc21	39246715	NGYCSPHUDLPSJD-UHFFFAOYSA-N	163.176	0.894	0	50	ACAA	in-vitro
Nc1ncccc1CCCO	39961309	RCBLWTYTSGRYGX-UHFFFAOYSA-N	152.197	0.589	0	50	ACAA	in-vitro
CNc1cc(N)ccn1	43568228	CFDLZUIAPBQUQC-UHFFFAOYSA-N	123.159	0.706	0	50	ACAA	in-vitro
CC(=O)OCc1nnc(C)o1	47844197	LQHPMEPSTMMRMT-UHFFFAOYSA-N	156.141	0.441	0	50	ACAA	
Oc1cnncc1Cl	90411160	GJPQSWZLTVFMDU-UHFFFAOYSA-N	130.534	0.836	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H]2CC[C@@H]1N2	149495514	YQYACLARXDGFPM-FXQIFTODSA-N	169.224	0.690	0	50	ACAA	
NNc1ccc(F)c(C(=O)O)c1	218355113	MSQLEHUHOPAZPJ-UHFFFAOYSA-N	170.143	0.810	0	50	ACAA	
COC(=O)[C@]1(N)CC[C@@H]2C[C@H]21	250433114	UMOYVVKVRYLMFC-JKMUOGBPSA-N	155.197	0.287	0	50	ACAA	
C[C@@H]1CCCC[C@]12CC(=O)NN2	521399062	WPYDONLBANTSPV-APPZFPTMSA-N	168.240	0.960	0	50	ACAA	
CN1CCCC[C@H](CO)C1=O	521399301	DARJEPOQRGOEIL-SSDOTTSWSA-N	157.213	0.237	0	50	ACAA	
Cc1[nH]n(C)c2nc(=N)sc1-2	585133984	TWVRMQQRLJWBAP-UHFFFAOYSA-N	168.225	0.702	0	50	ACAA	
NCc1cc2n(n1)CC1(CC1)CO2	606242798	RAPVJESAJREPCW-UHFFFAOYSA-N	179.223	0.514	0	50	ACAA	
C=CC(=O)N1CCN(C(C)=O)C[C@H]1C	952887862	CUWUETVIPHOBJR-MRVPVSSYSA-N	196.250	0.252	0	50	ACAA	
O=C(O)c1cc2c(nn1)CCOC2	1857778178	KVBZHRXIEHGYAP-UHFFFAOYSA-N	180.163	0.248	0	50	ACAA	
N[C@@H]1C[C@H](CC(=O)O)C12CCC2	1857779993	QROHPVVHCDYBCV-RNFRBKRXSA-N	169.224	0.979	0	50	ACAA	
Cc1cc(C(=O)O)nn1C	158737	PXRXGHUTKHXUGF-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	in-vitro
Nn1cnc2ccsc2c1=O	160017	QCUXAWRTPNJKLL-UHFFFAOYSA-N	167.193	0.172	0	50	ACAA	in-vitro
COC(=O)c1cc(N)ccc1O	330199	MXUHMQZOATZRIK-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	in-vitro
Nc1ccnc(N)c1	1846657	IFFLKGMDBKQMAH-UHFFFAOYSA-N	109.132	0.246	0	50	ACAA	in-vitro
CNCC(C)C	2031652	QKYWADPCTHTJHQ-UHFFFAOYSA-N	87.166	0.862	0	50	ACAA	in-vitro
COCCC(=O)O	2584375	YSIKHBWUBSFBRZ-UHFFFAOYSA-N	104.105	0.108	0	50	ACAA	
C[C@@H]1CC(=O)CCN1	4343350	OFVHMZSKMQPCKB-RXMQYKEDSA-N	113.160	0.327	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@H]2C=C[C@@H]1O2	4383932	HLZLZWREBWOZCZ-PBXRRBTRSA-N	140.138	0.415	0	50	ACAA	
O=C(O)[C@@H]1C[C@@H]2CC[C@H]1O2	5134554	UYLYISCHTFVYHN-KVQBGUIXSA-N	142.154	0.639	0	50	ACAA	
Cn1ccnc1N	13354637	NQCJWEXYVVFKBT-UHFFFAOYSA-N	97.121	0.002	0	50	ACAA	in-vitro
CN(C)CCNC(=O)c1ccco1	13632893	OPJAUGSFRCCPIB-UHFFFAOYSA-N	182.223	0.571	0	50	ACAA	
c1csc([C@@H]2CNCCN2)c1	19772828	BFVCDPJJFUPNAQ-ZETCQYMHSA-N	168.265	0.982	0	50	ACAA	in-vitro
CC(=O)Nc1cncnc1	25491104	CDXRYNIAZAHCLX-UHFFFAOYSA-N	137.142	0.435	0	50	ACAA	in-vitro
CCO[C@H]1CN(CC)C[C@@H]1N	33414650	NXWPZLVVLITYTP-YUMQZZPRSA-N	158.245	0.054	0	50	ACAA	in-vitro
COc1cc(N)[nH]n1	34286700	DSFUCCQCXNNWLA-UHFFFAOYSA-N	113.120	0.001	0	50	ACAA	in-vitro
CCOC(=O)Cc1ncccn1	39121048	DZQZAEMLHNEMEN-UHFFFAOYSA-N	166.180	0.582	0	50	ACAA	in-vitro
COC(=O)CC1COC1	72193731	CVAXOLXQNVHXOJ-UHFFFAOYSA-N	130.143	0.196	0	50	ACAA	in-vitro
O=Cc1ncc(C(=O)O)cc1F	238691514	WOZHKOVBRNWULD-UHFFFAOYSA-N	169.111	0.731	0	50	ACAA	
COC(=O)[C@@H]1[C@@H]2C=C[C@H]2[C@H]1C(=O)OC	247808718	BHTZSGIDPNEUGW-WCTZXXKLSA-N	196.202	0.381	0	50	ACAA	
Cn1nc([C@@]2(C)CCCNC2)cc1O	252508162	XEUCUVIVXXDROA-JTQLQIEISA-N	195.266	0.767	0	50	ACAA	
C=CC(=O)N[C@H](C)c1cnn(C)c1	306265768	FGJOKKMYJHJBGS-SSDOTTSWSA-N	179.223	0.783	0	50	ACAA	
O=C(O)[C@@]12CCO[C@H]1CCOC2	536959491	JQOZAJDRJPOZKZ-POYBYMJQSA-N	172.180	0.267	0	50	ACAA	
C=CC(=O)N1CCO[C@@H](CCF)C1	691996715	PIQBFDNZQJHPBL-QMMMGPOBSA-N	187.214	0.759	0	50	ACAA	
COC(=O)C1CC(NC(C)C)C1	725377312	MJUAUWRSXJMBPS-UHFFFAOYSA-N	171.240	0.936	0	50	ACAA	
CC(C)(O)CC(=O)CC(C)(C)O	397600	GSKOWRJEBKQTKZ-UHFFFAOYSA-N	174.240	0.878	0	50	ACAA	
C/C=C/C(N)=O	1718595	NQQRXZOPZBKCNF-NSCUHMNNSA-N	85.106	0.048	0	50	ACAA	in-vitro
N[C@H](Cc1ccncc1)C(=O)O	2385766	FQFVANSXYKWQOT-SSDOTTSWSA-N	166.180	0.036	0	50	ACAA	
O=C(O)[C@@H]1CCC[C@H](O)C1	13548632	JBZDHFKPEDWWJC-RITPCOANSA-N	144.170	0.622	0	50	ACAA	in-vitro
COC(=O)C[C@@H]1CCCN1	14684366	QVQOWGPBRKRAOW-LURJTMIESA-N	143.186	0.302	0	50	ACAA	in-vitro
CN1CCCC[C@H]1C(CO)CO	15781495	ATUHEEACQURBNU-VIFPVBQESA-N	173.256	0.072	0	50	ACAA	
Cc1nc([C@H]2CCCNC2)cc(=O)[nH]1	19093407	YTFIYVWETXWNCF-QMMMGPOBSA-N	193.250	0.545	0	50	ACAA	
O=C(C1CNC1)N1CCCCCC1	19686376	DDQCYRFSJQQSKT-UHFFFAOYSA-N	182.267	0.608	0	50	ACAA	
CCc1nc(O)cc(=O)[nH]1	32152830	CBXPKEZRCKCOID-UHFFFAOYSA-N	140.142	0.038	0	50	ACAA	
CCN[C@H]1CCCN(C)C1	40672308	PMITTYJTJSCELB-QMMMGPOBSA-N	142.246	0.690	0	50	ACAA	in-vitro
Nc1cc(CO)ccc1O	58003989	NGYKCAMDGXRBNP-UHFFFAOYSA-N	139.154	0.467	0	50	ACAA	
O=C1NC[C@@]2(CCCNCC2)O1	67425223	ZGBXGJPUSCAJEA-QMMMGPOBSA-N	170.212	0.239	0	50	ACAA	in-vitro
O[C@@H]1C[C@H]2CC[C@H]1NC2	103539024	WTHAVLKCRJPDGR-FSDSQADBSA-N	127.187	0.119	0	50	ACAA	in-vitro
C[C@]1(CO)CCCNCC1	110916080	RDDMQKFYFUQTPF-QMMMGPOBSA-N	143.230	0.759	0	50	ACAA	
O=C(O)c1cc(Cl)cnn1	138715396	SXGAJPAGCWQZSD-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	
O=C1N=CC(F)=C[C@H]1F	208435739	NEWXDOQYJCUIQH-SCSAIBSYSA-N	131.081	0.789	0	50	ACAA	
COC(=O)C1(N)CC(C)C1	216161201	JFZHYLBIXCBNRZ-UHFFFAOYSA-N	143.186	0.287	0	50	ACAA	
Cn1cc(Cl)cc(N)c1=O	216215541	HTAAYUPTIQIFCP-UHFFFAOYSA-N	158.588	0.621	0	50	ACAA	
CN(C)[C@H](O)c1ccc(CN)cn1	263639216	BQFSATUDZMOFEU-SECBINFHSA-N	181.239	0.093	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H](N)CN1CCF	306739679	AYRPKQAWJCEUPB-RNFRBKRXSA-N	146.209	0.377	0	50	ACAA	
C=CC(=O)N1CCC[C@@H](O)[C@H]1C	307283004	LOBBBBBSNCQNHH-HTQZYQBOSA-N	169.224	0.544	0	50	ACAA	
CCCNC(=O)NCC1(N)CCCC1	699648542	OVMNKGUOCKAILK-UHFFFAOYSA-N	199.298	0.967	0	50	ACAA	
CC1(C)C[C@@H](C(=O)O)CNC1=O	1775954782	JAWKYDVJXGWZJG-RXMQYKEDSA-N	171.196	0.233	0	50	ACAA	
Cn1ncc(P(C)(C)=O)c1C=O	1875389871	CDSXOXYZVAEYBG-UHFFFAOYSA-N	186.151	0.481	0	50	ACAA	
CN(C)C(=O)c1ccc(CO)cc1	3649508	SIDFORUPYBJQFI-UHFFFAOYSA-N	179.219	0.881	0	50	ACAA	in-vitro
NCc1nnc2n1CCCCC2	4205280	IACZAGXWNRNOBU-UHFFFAOYSA-N	166.228	0.463	0	50	ACAA	in-vitro
OC[C@H]1CNc2ccccc2O1	4271728	HDDDVYQKGVCTRM-SSDOTTSWSA-N	165.192	0.852	0	50	ACAA	in-vitro
Cc1ccccc1OC[C@H](O)C(=O)O	4344183	JAZQODDDVRQQGL-QMMMGPOBSA-N	196.202	0.819	0	50	ACAA	in-vitro
OCC(F)F	4716342	VOGSDFLJZPNWHY-UHFFFAOYSA-N	82.049	0.244	0	50	ACAA	
O=C1C[C@@H]2CCC[C@H](C1)N2	5134501	JIYPUEZSSJAXBO-KNVOCYPGSA-N	139.198	0.860	0	50	ACAA	endogenous,in-man
N[C@H](C(=O)O)C1Cc2ccccc2C1	6117199	GUDHMDVRURNAHL-JTQLQIEISA-N	191.230	0.813	0	50	ACAA	in-vivo
Nc1ncn2c(n1)nc1ccccc12	8651862	REQUSPHPOKKVPV-UHFFFAOYSA-N	185.190	0.860	0	50	ACAA	in-vitro
N=C(N)NCc1ccncc1	14808570	GBLIODJTYTUZIW-UHFFFAOYSA-N	150.185	0.065	0	50	ACAA	in-vitro
O=C(O)CSC1=NCCCN1	19735276	OPCOYRFPEJPYGN-UHFFFAOYSA-N	174.225	0.154	0	50	ACAA	
CN(C)CCn1cc(N)cn1	19810540	DDAAGLMJYOHBDU-UHFFFAOYSA-N	154.217	0.027	0	50	ACAA	
NCc1ncccc1O	20443406	DMFOVOSDFLKXRW-UHFFFAOYSA-N	124.143	0.246	0	50	ACAA	in-vitro
CC1(C)OCC1=O	83428624	YFOSTDMTAXUXED-UHFFFAOYSA-N	100.117	0.364	0	50	ACAA	
C1CS[C@H](c2nnn[nH]2)CS1	86981361	AOMCTPIAGCIGHE-BYPYZUCNSA-N	188.281	0.721	0	50	ACAA	
NC(=O)Cc1c(F)cccc1F	87256057	DEKLINATNSGZGE-UHFFFAOYSA-N	171.146	0.993	0	50	ACAA	
COC(=O)c1cnc(C=O)s1	95743176	ITBUZSKNECHXNJ-UHFFFAOYSA-N	171.177	0.742	0	50	ACAA	in-vitro
OC[C@H]1CNCC(F)(F)C1	96028422	CVXFWRHHVYVMOJ-RXMQYKEDSA-N	151.156	0.224	0	50	ACAA	in-vitro
CC(=O)Nc1cnc(C)cn1	118360839	USFVXCTXPRQVQM-UHFFFAOYSA-N	151.169	0.743	0	50	ACAA	
CCOC(=O)C(=O)[C@H]1CCCCN1	216643628	WSYCWHCZAHPVDJ-SSDOTTSWSA-N	185.223	0.261	0	50	ACAA	
CCCCNC(=O)NCC1(N)CCC1	232971839	JNNGEXCKZHJXFT-UHFFFAOYSA-N	199.298	0.967	0	50	ACAA	
CO[C@@H]1C[C@H](N)C12CCC2	307435169	PTFYUPFXMGLEIK-NKWVEPMBSA-N	141.214	0.903	0	50	ACAA	
C=CC(=O)NC1(CF)CCOCC1	863970130	ALPAOFUIPAGXJA-UHFFFAOYSA-N	187.214	0.807	0	50	ACAA	
COC(=O)[C@@H]1C[N@@]1Cc1cccnc1	1857666566	QPAZTECHRLWDHV-JOYOIKCWSA-N	192.218	0.439	0	50	ACAA	
O=C1N[C@@H]2CC=CC[C@@H]12	160485	IHROAFZNBVGGFN-PHDIDXHHSA-N	123.155	0.451	0	50	ACAA	
CC(C)(C)OC(=O)CCN	402635	ZJXHVYSDMUKUCA-UHFFFAOYSA-N	145.202	0.677	0	50	ACAA	biogenic,in-vitro
CCCCOCCO	1690437	POAOYUHQDCAZBD-UHFFFAOYSA-N	118.176	0.795	0	50	ACAA	endogenous,in-man
COP(=O)(CC(=O)O)OC	2510620	QOJLTIJRCYTUDQ-UHFFFAOYSA-N	168.085	0.557	0	50	ACAA	in-vitro
Fc1ncccn1	6119128	WAVYAFBQOXCGSZ-UHFFFAOYSA-N	98.080	0.616	0	50	ACAA	in-vitro
O=c1[nH]nc(-c2ccncc2)[nH]1	6119168	UKPXYDJSESBHPR-UHFFFAOYSA-N	162.152	0.160	0	50	ACAA	in-vitro
CCNc1ncc(C(=O)O)cn1	8730903	LWGUFUMSHBQUFV-UHFFFAOYSA-N	167.168	0.607	0	50	ACAA	in-vitro
NN1CCCCCC1	19167232	UGBKOURNNQREPE-UHFFFAOYSA-N	114.192	0.736	0	50	ACAA	in-vitro
FC1(F)CNC1	19616256	QUHVRXKSQHIZNV-UHFFFAOYSA-N	93.076	0.225	0	50	ACAA	in-vitro
NCc1nc2cccnc2[nH]1	19752665	XCTNDJAFNBCVOM-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	in-vitro
NCc1cnc2cnccn12	24550529	ZAFPQELLPHZQTB-UHFFFAOYSA-N	148.169	0.188	0	50	ACAA	
CN[C@H]1CCC[C@H](O)C1	38889577	HQAAWQKUJZFQLK-BQBZGAKWSA-N	129.203	0.509	0	50	ACAA	in-vitro
COc1ccnc(N2CCNCC2)c1	57218701	GGFWCDNEFMGGMQ-UHFFFAOYSA-N	193.250	0.500	0	50	ACAA	in-vitro
Cc1ccnc2nc(N)nn12	67424463	JQJRRHYGXNXGTB-UHFFFAOYSA-N	149.157	0.015	0	50	ACAA	in-vitro
OCCOCC1CCC1	145593237	HQRBHMWLDLKXSP-UHFFFAOYSA-N	130.187	0.795	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]2N[C@@H](C)CC[C@@H]2O1	225388879	OKOJKJVMRGFNAN-JBDRJPRFSA-N	199.250	0.457	0	50	ACAA	
COC(=O)C1(C(F)F)CCNCC1	261125817	KAGWNAQYKPBDLD-UHFFFAOYSA-N	193.193	0.794	0	50	ACAA	
NCc1ccc(N2CCC2)cn1	307142514	FGQUPLMEDMRNEQ-UHFFFAOYSA-N	163.224	0.750	0	50	ACAA	
O=[S@]1[C@H]2CCNC[C@H]1CC2	521398844	MWAIPLRRKNQNJW-XSSZXYGBSA-N	159.254	0.259	0	50	ACAA	in-vitro
C[C@](O)(C[C@@H]1CO1)C1CC1	536949507	VUKPXJGFAMEIHP-SFYZADRCSA-N	142.198	0.936	0	50	ACAA	in-vitro
C=CC(=O)N[C@H]1CC[C@@H](C(=O)OC)C1	1335323238	DIMVXBYUHDCKEH-SFYZADRCSA-N	197.234	0.630	0	50	ACAA	
CO[C@@H]1[C@H](N)[C@@H]2CCC[C@@H]12	1536221866	MOTXTPXYTRYOSD-XUTVFYLZSA-N	141.214	0.759	0	50	ACAA	
CNCc1ccn(C2CC2)n1	1848350284	GNFYUTTVRQDDGC-UHFFFAOYSA-N	151.213	0.937	0	50	ACAA	
CC(C)(C)[C@@H]1C[C@](C)(O)C(=O)N1	1857780616	XUFCEWRRPIVJEB-RCOVLWMOSA-N	171.240	0.672	0	50	ACAA	
O=C(O)[C@@H](O)c1ccccc1	36	IWYDHOAUDWTVEP-ZETCQYMHSA-N	152.149	0.805	0	50	ACAA	endogenous,in-man
COc1nccnc1C	405269	VKJIAEQRKBQLLA-UHFFFAOYSA-N	124.143	0.794	0	50	ACAA	endogenous,in-man
O=Cc1ncccc1O	1494953	ICDSWZBXIZCMHR-UHFFFAOYSA-N	123.111	0.600	0	50	ACAA	
CCCCC[C@@H](N)C(=O)O	2035160	RDFMDVXONNIGBC-ZCFIWIBFSA-N	145.202	0.979	0	50	ACAA	in-vitro
CC(=O)[C@]1(Cl)CCOC1=O	5167055	CYCRRRIREKXQTK-ZCFIWIBFSA-N	162.572	0.500	0	50	ACAA	in-vitro
N=C(N)N1CCCCCC1	5375101	UAEHTGCAFBLZQN-UHFFFAOYSA-N	141.218	0.756	0	50	ACAA	
NCCNC(=O)c1ccccc1O	22212557	MJPIALJMHRDNQD-UHFFFAOYSA-N	180.207	0.081	0	50	ACAA	
CN(C)[C@@H](CN)c1ccncc1	35287514	OOPUPYCUQJHUPK-VIFPVBQESA-N	165.240	0.643	0	50	ACAA	in-vitro
NC(=O)c1cnn(-c2ccccc2)c1	37388348	JAVARWIMYKHDFJ-UHFFFAOYSA-N	187.202	0.971	0	50	ACAA	
NS(=O)(=O)C1(c2ccccc2)CC1	39054566	QMLBDQXYMKUDPG-UHFFFAOYSA-N	197.259	0.964	0	50	ACAA	
CCOC(=O)C1(N)CCSCC1	41048822	VJPXHHVSQUQQGL-UHFFFAOYSA-N	189.280	0.774	0	50	ACAA	in-vitro
CC(C)(O)CCCN	62498391	HQRGNSMVEPYXHU-UHFFFAOYSA-N	117.192	0.496	0	50	ACAA	in-vitro
CC(C)N[C@@H]1CCOC1	70962381	KMKZGPAZTJKUFQ-SSDOTTSWSA-N	129.203	0.773	0	50	ACAA	in-vitro
COc1ccccc1CCNC(=N)N	71506361	VFFLHITYAWXGIG-UHFFFAOYSA-N	193.250	0.721	0	50	ACAA	
NC[C@@H](CO)NCc1ccccc1	71606342	OFWZWVVLWDIRJQ-JTQLQIEISA-N	180.251	0.096	0	50	ACAA	
O=C1NCc2ccncc2N1	149239384	YKLCKXAMZXSINR-UHFFFAOYSA-N	149.153	0.717	0	50	ACAA	
F[C@H]1CCC12CNC2	238538346	PFIVKEVGHOCJLA-YFKPBYRVSA-N	115.151	0.708	0	50	ACAA	
O=C(O)[C@@H]1NCC[C@@H]1[C@H]1CCCO1	238855447	RUTFSUOGFWWRBL-BWZBUEFSSA-N	185.223	0.228	0	50	ACAA	
NC[C@@H]1CC[C@H](C2CC2)O1	306500444	YCGCLTUHAOEULF-JGVFFNPUSA-N	141.214	0.903	0	50	ACAA	
Cn1cnnc1[C@@H]1CC[C@@H]1C(=O)O	306856614	XHEXJAHNKGTYTC-RITPCOANSA-N	181.195	0.393	0	50	ACAA	
O=C(N[C@@H]1C[C@H]1CO)c1cc(F)c[nH]1	336245371	KMQULWCQZXZHKI-CAHLUQPWSA-N	198.197	0.264	0	50	ACAA	
CCCNNc1ccc(C(N)=O)nc1	536954658	RTILXGXDMBXOBA-UHFFFAOYSA-N	194.238	0.507	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]1c1csc(=N)[nH]1	1857782908	BBWKPFKVCNCIMT-CRCLSJGQSA-N	198.247	0.832	0	50	ACAA	
CCOC(=O)[C@@]1(O)CN2CCC1CC2	392755	FBZKUNAGFJRJJT-SNVBAGLBSA-N	199.250	0.006	0	50	ACAA	
OC[C@H]1CCCC[C@@H]1CO	406933	XDODWINGEHBYRT-HTQZYQBOSA-N	144.214	0.777	0	50	ACAA	in-vitro
CCCOCC(=O)O	1566418	SGUYGLMQEOSQTH-UHFFFAOYSA-N	118.132	0.498	0	50	ACAA	in-vitro
O=C1O[C@H](O)c2ccccc21	5517700	JKNKNWJNCOJPLI-ZETCQYMHSA-N	150.133	0.848	0	50	ACAA	in-vitro
CNC1=NC[C@@H](C)S1	8241866	RMUKYRGITOHRGW-SCSAIBSYSA-N	130.216	0.697	0	50	ACAA	in-vitro
C1CO[C@H](CN2CCNCC2)C1	19230051	GKBPGHNDWVURBD-VIFPVBQESA-N	170.256	0.071	0	50	ACAA	in-vitro
C1CCN([C@@H]2CCNC2)C1	20135930	HFZLSTDPRQSZCQ-MRVPVSSYSA-N	140.230	0.444	0	50	ACAA	in-vitro
COC(=O)c1ccc(Cl)nn1	20357993	FPKXYXKLOWAIOX-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
C[C@H](N)c1cnccn1	37467081	IIGXIHLJMZQHJY-YFKPBYRVSA-N	123.159	0.496	0	50	ACAA	in-vitro
Oc1ncnc2cnc(F)cc12	38540747	IOGOUEZMTPFOKB-UHFFFAOYSA-N	165.127	0.870	0	50	ACAA	in-vitro
O=C(O)c1cc2n(n1)CCC2	40435253	CSOYACNIOQHFQZ-UHFFFAOYSA-N	152.153	0.528	0	50	ACAA	in-vitro
CN1CCC[C@@H]2CNC[C@@H]21	42684205	QVLUVOZDWSAEIP-SFYZADRCSA-N	140.230	0.300	0	50	ACAA	in-vitro
C[C@]1(C(=O)N2CCCC2)CCNC1	62879026	XBDNOXALPIKRGH-JTQLQIEISA-N	182.267	0.608	0	50	ACAA	
c1nc(C2CC2)nc2c1CCNC2	84249234	WFMOPNXLWDNLJU-UHFFFAOYSA-N	175.235	1.000	0	50	ACAA	in-vitro
COC(=O)c1c(CO)nn2c1CCC2	96511752	JGVRQGWJGTZDET-UHFFFAOYSA-N	196.206	0.108	0	50	ACAA	
NN1C(=O)C[C@H](c2ccccc2)C1=O	100467482	QXKSJQUQZKEAAZ-MRVPVSSYSA-N	190.202	0.403	0	50	ACAA	
CNC(=O)c1csc2c1CCNC2	238355372	XZIQXIWTPUPKIC-UHFFFAOYSA-N	196.275	0.753	0	50	ACAA	
COC(=O)C[C@H](N)c1ccnc(O)c1	238363306	LGCIBTRJQICHBI-ZETCQYMHSA-N	196.206	0.350	0	50	ACAA	
O=C1[C@H]2[C@H]3C=C[C@H]4[C@H]2C(=O)[C@@H]2[C@@H]1[C@H]3[C@H]24	257346555	QRAUHJYDFILDKP-KPQHYCNZSA-N	186.210	0.678	0	50	ACAA	
O=COC[C@H]1[C@H]2[C@@H]3C[C@H]1[C@@H](OC=O)[C@@H]32	257355811	CTYNJJUUOTVMEB-PIAOCPBHSA-N	196.202	0.213	0	50	ACAA	
O[C@@H]1[C@@H]2C[C@@H]3[C@H]4[C@H]5[C@H](C[C@@H]1[C@H]5[C@@H]42)[C@H]3O	257357823	QEWPKZUNKWGTPE-PDDHXKFQSA-N	192.258	0.486	0	50	ACAA	
CS(=O)(=O)C[C@H]1CC[C@H](N)CC1	306305127	ISVAEECBNYJRAX-ZKCHVHJHSA-N	191.296	0.549	0	50	ACAA	
CC1(C)CNC[C@@]1(F)C(=O)O	306676073	VFFDAMIEZBYUOJ-SSDOTTSWSA-N	161.176	0.409	0	50	ACAA	
C1OC[C@@H]2[C@@H]1[C@H]1CNC[C@H]12	521399604	LIIAQGIQXMCMMB-YWIQKCBGSA-N	139.198	0.098	0	50	ACAA	
NCC12CCC(CC1)O2	536960854	UHVAPMHYHSSGOJ-UHFFFAOYSA-N	127.187	0.657	0	50	ACAA	in-vitro
CC(C)(C)N1C[C@H](C(=O)O)CC1=O	151461	VDUOOJKMVVKJKA-ZCFIWIBFSA-N	185.223	0.718	0	50	ACAA	in-vitro
Cn1cc(C(=O)O)cn1	1088698	UPPPWUOZCSMDTR-UHFFFAOYSA-N	126.115	0.118	0	50	ACAA	in-vitro
C=COCCN(C)C	1605900	JWCDUUFOAZFFMX-UHFFFAOYSA-N	115.176	0.708	0	50	ACAA	in-vitro
COC(CN(C)C)OC	2539323	HUYAEQCJNXODLQ-UHFFFAOYSA-N	133.191	0.167	0	50	ACAA	
CNCC(=O)NCc1ccco1	3434776	WTVWBVDUBKUYAY-UHFFFAOYSA-N	168.196	0.115	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)c(C)nn1	11729632	RDTNGZBVMDDUJF-UHFFFAOYSA-N	152.153	0.792	0	50	ACAA	in-vitro
COc1ccc(N)cc1C(N)=O	20155987	JMOGARYRWMUPAE-UHFFFAOYSA-N	166.180	0.376	0	50	ACAA	in-vitro
COCc1cc(N)n[nH]1	26511567	VFDNIDGPEBLDNH-UHFFFAOYSA-N	127.147	0.138	0	50	ACAA	in-vitro
CC1(C)OCC(C(=O)O)CO1	34498930	XUUUBCBLTSCBMO-UHFFFAOYSA-N	160.169	0.470	0	50	ACAA	
O=C(O)CNC(=O)CC(F)=C(F)F	34512263	XLNMEHXDPYBSMM-UHFFFAOYSA-N	197.112	0.655	0	50	ACAA	
COC(=O)[C@H]1CCCN[C@H]1C	39088031	ZORUKIWYFWDAKK-BQBZGAKWSA-N	157.213	0.548	0	50	ACAA	in-vitro
CC1(CC(=O)O)COC1	74938381	CWBDORJPANBOOX-UHFFFAOYSA-N	130.143	0.498	0	50	ACAA	
Cc1ocnc1CN(C)[C@@H]1CCNC1	128579338	PCPCCARECSKSKY-SECBINFHSA-N	195.266	0.777	0	50	ACAA	
NCCNc1nccn2ccnc12	201339081	WFVQIVSNTFJRQC-UHFFFAOYSA-N	177.211	0.100	0	50	ACAA	
O[C@@H]1[C@H]2[C@H]3S[C@@H]4[C@@H]1[C@@H]1[C@@H]2C[C@@H]3[C@H]41	247715189	MQOQCAIOFDSDDH-DIEOTTSUSA-N	180.272	0.973	0	50	ACAA	
NC[C@H]1C[C@H](C(F)(F)F)CO1	536956693	ALFFQQPFGVFERR-CRCLSJGQSA-N	169.146	0.913	0	50	ACAA	
CC(C)[C@@H](N)C1(O)CCOCC1	958528945	ZGSYBMMNIQOOIT-MRVPVSSYSA-N	173.256	0.511	0	50	ACAA	
C1CO[C@@H](C[C@@H]2CNCCO2)C1	1535631953	HNZVDDUNJTYAOA-RKDXNWHRSA-N	171.240	0.544	0	50	ACAA	
CC1(C)CN([C@H]2CCNC2)C(=O)O1	1857783684	QGQAZVWZCDWLRP-ZETCQYMHSA-N	184.239	0.579	0	50	ACAA	
COc1ccc(CC(N)=O)cc1	156551	OLKQIWCQICCYQS-UHFFFAOYSA-N	165.192	0.723	0	50	ACAA	in-vivo
Nc1noc2ncccc12	168472	NIHLEQFZWNKMEY-UHFFFAOYSA-N	135.126	0.805	0	50	ACAA	
N[C@H](CC(=O)O)c1ccc(O)cc1	170331	JYPHNHPXFNEZBR-MRVPVSSYSA-N	181.191	0.867	0	50	ACAA	endogenous,in-man
Nc1ccccc1CCO	406951	ILDXSRFKXABMHH-UHFFFAOYSA-N	137.182	0.804	0	50	ACAA	in-vitro
O=S(=O)(O)[C@@H]1Cc2ccccc2N1	2531006	YKHUYGXDWCLYDA-MRVPVSSYSA-N	199.231	0.869	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@H]2C[C@@H]1CC[C@@H]2O	2556216	FSQSHXLJRFYYMV-YWIQKCBGSA-N	170.208	0.868	0	50	ACAA	
CC1(C)COC=N1	2560515	KOAMXHRRVFDWRQ-UHFFFAOYSA-N	99.133	0.824	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@@H](C(=O)O)N1	4015912	IHLDCUQUFBWSJU-RITPCOANSA-N	143.186	0.602	0	50	ACAA	in-vitro
NCCC[C@@H]1CCOC1	4344076	NQFUHISZSMKCHK-SSDOTTSWSA-N	129.203	0.762	0	50	ACAA	in-vitro
CCN(CC)CCOC(N)=O	6382231	RSUCVCBRBPTWMO-UHFFFAOYSA-N	160.217	0.424	0	50	ACAA	
NCc1n[nH]c(-c2ccccc2)n1	14808439	MMMFKWILXVDBHJ-UHFFFAOYSA-N	174.207	0.930	0	50	ACAA	in-vitro
Nc1ccc2c(c1)CCNC2=O	16678139	DVLAULBAJZJPJS-UHFFFAOYSA-N	162.192	0.555	0	50	ACAA	in-vitro
Nc1ccc2c(c1)NC(=O)C2	20446449	OCOCBVKMMMIDLI-UHFFFAOYSA-N	148.165	0.763	0	50	ACAA	in-vitro
NNc1nccc(-c2cccnc2)n1	32223066	IJSPWNCSNGGZRA-UHFFFAOYSA-N	187.206	0.824	0	50	ACAA	in-vitro
O=C(O)C12CC(CCN1)C2	32629367	GZNUHXSVDHMLBD-UHFFFAOYSA-N	141.170	0.213	0	50	ACAA	in-vitro
O=C(O)C(=O)N1CCCCCCC1	34927184	GOSNZTMEKBYIQT-UHFFFAOYSA-N	185.223	0.864	0	50	ACAA	in-vitro
CCc1ncc(N)cn1	34961958	BUOOSXRJFONRBI-UHFFFAOYSA-N	123.159	0.621	0	50	ACAA	in-vitro
NCc1cncc(F)c1	35570028	RYICOVXDBBDCNT-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	in-vitro
C1CN[C@@]2(C1)CCNC2	39343584	ITFXDMMGMUVIDF-ZETCQYMHSA-N	126.203	0.102	0	50	ACAA	in-vitro
COC(=O)c1[nH]nc(C)c1N	72226290	WZWUUFNWOCWYJX-UHFFFAOYSA-N	155.157	0.087	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@H]2NCC[C@@H]21	95630796	BDVMAANWMDTLFP-SFYZADRCSA-N	198.266	0.968	0	50	ACAA	
CN(C)C(=O)[C@@H](N)c1ccccc1	95864182	FYEBKMCUIFSZNT-VIFPVBQESA-N	178.235	0.775	0	50	ACAA	in-vitro
O=C1CC2(C1)CC(=O)C2	139913835	SPMIAKLTMJWZDX-UHFFFAOYSA-N	124.139	0.699	0	50	ACAA	
CNC(=O)NCc1cncs1	149499977	PUTHQBVMGQKWTC-UHFFFAOYSA-N	171.225	0.572	0	50	ACAA	
CC1(C)C[C@](O)(CC(=O)O)CO1	306892703	XNTQMZNZISFXTH-MRVPVSSYSA-N	174.196	0.391	0	50	ACAA	
Nc1cccc2c1[C@H]1O[C@H]2[C@H](O)[C@@H]1O	1857783515	VFWGJZXWZVQIOA-UTINFBMNSA-N	193.202	0.117	0	50	ACAA	
N[C@@H](Cc1ccco1)C(=O)O	2385775	RXZQHZDTHUUJQJ-LURJTMIESA-N	155.153	0.234	0	50	ACAA	in-vitro
CCn1ncc2nc[nH]c(=O)c21	2785144	GADJXPHMYICMLZ-UHFFFAOYSA-N	164.168	0.140	0	50	ACAA	in-vitro
OCC1(CO)CCC1	5289839	AEBIBBWVNCPTNL-UHFFFAOYSA-N	116.160	0.141	0	50	ACAA	in-vitro
CC1(C)CC(=O)CC(=O)N1	5734422	APZLJMYONPJZSK-UHFFFAOYSA-N	141.170	0.244	0	50	ACAA	in-vitro
OCC[C@H]1CCCCO1	19090618	XJBHWDKRZXYEDL-SSDOTTSWSA-N	130.187	0.938	0	50	ACAA	in-vitro
CC(C)CN1CCNCC1	19230002	HUUQNWZMQSLPMX-UHFFFAOYSA-N	142.246	0.548	0	50	ACAA	in-vitro
COC(=O)N1CCC(=O)[C@H](C)C1	33506184	JWXGBLNGCIGLBH-ZCFIWIBFSA-N	171.196	0.664	0	50	ACAA	in-vitro
Nc1ccc2n[nH]c(N)c2c1	76191273	GHFKCBWRZWDFKB-UHFFFAOYSA-N	148.169	0.727	0	50	ACAA	in-vitro
O=C1CC2(CC2)CN1	96300727	PBPXYUDWJDBQTL-UHFFFAOYSA-N	111.144	0.287	0	50	ACAA	
CON1CCC(C(=O)O)CC1	147648868	JBGXUKUKGWBRTR-UHFFFAOYSA-N	159.185	0.344	0	50	ACAA	
O[C@H]1C[C@H]2[C@H]1[C@H]1C=C[C@H]12	222344219	HJPVPWWTCXGCNP-RZUNNTJFSA-N	122.167	0.799	0	50	ACAA	
CN1CCCN([C@@H]2CCC[C@H]2N)CC1	238856194	VHYJFJACQXFBDM-GHMZBOCLSA-N	197.326	0.504	0	50	ACAA	in-vitro
COC(=O)[C@]1(N)CC[C@H]2C[C@H]21	250433111	UMOYVVKVRYLMFC-BBVRLYRLSA-N	155.197	0.287	0	50	ACAA	
CC[C@H](N)C1(O)CCN(CC)CC1	958528187	LAHPETCGRNUBFP-VIFPVBQESA-N	186.299	0.571	0	50	ACAA	
C[C@H]1CCN=C(NC2CSC2)N1	1776004834	YVIASUYXRIVLLP-LURJTMIESA-N	185.296	0.429	0	50	ACAA	
Cc1cc(NN)nc(C)n1	157903	HVAYIAWJHRUOBC-UHFFFAOYSA-N	138.174	0.379	0	50	ACAA	in-vitro
N[C@H](C(=O)O)c1ccc(F)cc1	388691	JKFYKCYQEWQPTM-ZETCQYMHSA-N	169.155	0.910	0	50	ACAA	in-vitro
Cc1ccccc1COC[C@@H](O)CO	394432	PYDFXJCTDLAHDG-NSHDSACASA-N	196.246	0.865	0	50	ACAA	
COC[C@H]1COC(=O)O1	403207	DNSGQMOSYDHNHO-BYPYZUCNSA-N	132.115	0.168	0	50	ACAA	in-vitro
COC(=O)OCCOC(=O)OC	1627225	DOMLQXFMDFZAAL-UHFFFAOYSA-N	178.140	0.552	0	50	ACAA	in-vitro
CCCCOS(=O)(=O)O	1845398	ZTHQBROSBNNGPU-UHFFFAOYSA-N	154.187	0.606	0	50	ACAA	
O=C1NCCS1	3887192	SLYRGJDSFOCAAI-UHFFFAOYSA-N	103.146	0.443	0	50	ACAA	
OCc1cn2ccsc2n1	4262675	GBUTVPCKMACQMG-UHFFFAOYSA-N	154.194	0.888	0	50	ACAA	in-vitro
NNc1ccc2nccn2n1	5374504	BSOZJUHUDHIRSI-UHFFFAOYSA-N	149.157	0.015	0	50	ACAA	in-vitro
CCCCN1C[C@@H](C(=O)O)CC1=O	5487872	LLPSQGIRADJCIU-ZETCQYMHSA-N	185.223	0.720	0	50	ACAA	in-vitro
COC[C@@H]1CCCNC1	12137845	ZVNNEPYIBDITIW-SSDOTTSWSA-N	129.203	0.632	0	50	ACAA	in-vitro
CC(C)C1=NO[C@@H](C(=O)O)C1	19089210	QFVDNZTWHPTZGS-ZCFIWIBFSA-N	157.169	0.872	0	50	ACAA	in-vitro
C[C@@H]1CCCCN1C(=O)C(=O)O	19092846	DUGBUYIJTAXGAQ-ZCFIWIBFSA-N	171.196	0.472	0	50	ACAA	in-vitro
O=C1CC[C@@H](O)C1	32302942	GULNLSGTYCQLLM-SCSAIBSYSA-N	100.117	0.100	0	50	ACAA	in-vitro
O=C1N[C@@H]2C=CC=C[C@@H]12	45069898	RGFCTBBZQIBNAV-PHDIDXHHSA-N	121.139	0.227	0	50	ACAA	
Cc1ncn(CCN)c1C	51925717	BSBQVAZPNNEYRF-UHFFFAOYSA-N	139.202	0.459	0	50	ACAA	
CC1CN([C@@H](C)C(=O)O)C1	86683412	NGTJUDHSIVXGMU-LURJTMIESA-N	143.186	0.411	0	50	ACAA	in-vitro
COC(=O)c1cc2cncnc2[nH]1	89223767	MPZMZNBDKQBVIV-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
CCOC(=O)C1[C@@H]2CC(O)C[C@@H]12	100676290	UJQGBLCKEKGWPH-MIDKJMSJSA-N	170.208	0.566	0	50	ACAA	
O=C1CCC(=O)C12CC2	114337857	UWGVRLVELQUPHD-UHFFFAOYSA-N	124.139	0.699	0	50	ACAA	
Cc1ccc(S(=O)(=O)NO)o1	145617689	LIXKIXWSKOENAB-UHFFFAOYSA-N	177.181	0.256	0	50	ACAA	
COC(=O)[C@@H]1NCCC[C@@H]1C	147889272	XLUMYCGNCPXPIY-NKWVEPMBSA-N	157.213	0.548	0	50	ACAA	
N=C(N)Nc1nc2ccccc2n1N	407947215	AUDQSUVRJCRGMA-UHFFFAOYSA-N	190.210	0.055	0	50	ACAA	
C[C@H]1C[C@@H]1CNC1=NCCCCN1	521396935	JBMRYBPAUPYHEH-DTWKUNHWSA-N	181.283	0.971	0	50	ACAA	
COC(=O)[C@@H]1CCN=C(OC)C1	521399628	XDXBZLXFNPMLOO-ZCFIWIBFSA-N	171.196	0.614	0	50	ACAA	
CC(C)NC(=O)[C@H](CN)C(F)(F)F	685946015	BMRJUPDRSQLCDA-YFKPBYRVSA-N	198.188	0.648	0	50	ACAA	
COC1(C(F)(F)CN)CCOCC1	1535639717	ZSLOGOXAWCDEDO-UHFFFAOYSA-N	195.209	0.776	0	50	ACAA	
N[C@H]1C[C@H]2CC[C@H]1C[C@@H]2O	1875322958	PSHOQIFFKHFFDP-YWIQKCBGSA-N	141.214	0.495	0	50	ACAA	
CC1(N)CCS(=N)(=O)CC1	1875384899	YHYIANQBWWOZME-UHFFFAOYSA-N	162.258	0.544	0	50	ACAA	
NC(=O)c1ncc(F)cc1F	2548103	LWKSZYXOBLMONP-UHFFFAOYSA-N	158.107	0.459	0	50	ACAA	
COc1cc(C(=O)O)cc(OC)c1N	2580750	LVDQOCGPVJLBKQ-UHFFFAOYSA-N	197.190	0.984	0	50	ACAA	
CCCC(=O)N1CCC[C@@H]1C(=O)O	5819593	PNRXXKVCHJXHPZ-SSDOTTSWSA-N	185.223	0.862	0	50	ACAA	in-vitro
CC(C)[C@H](N)C(=O)N1CCCCC1	11958279	SZPYGVGYDZCXEX-VIFPVBQESA-N	184.283	0.982	0	50	ACAA	
NNCc1ccccc1F	19171896	OOMBRKGIWITBLL-UHFFFAOYSA-N	140.161	0.789	0	50	ACAA	in-vitro
C1CC(NC2CCOCC2)CCO1	26340447	WWPWWQFNGOWXOS-UHFFFAOYSA-N	185.267	0.934	0	50	ACAA	in-vitro
C1CN[C@H]([C@@H]2CCCN2)C1	34249662	NQHVTVSAFRAXPA-YUMQZZPRSA-N	140.230	0.490	0	50	ACAA	
Cc1c[nH]c([C@H](C)N)n1	37412393	KLZMGVSSVJMZJW-YFKPBYRVSA-N	125.175	0.738	0	50	ACAA	
CN1CCCNC1=O	39319740	COYPZADTXISTSJ-UHFFFAOYSA-N	114.148	0.032	0	50	ACAA	
CC(C)NC(=O)c1ccc(N)cn1	83964065	LCRMHBNSTMXNPM-UHFFFAOYSA-N	179.223	0.802	0	50	ACAA	in-vitro
CC1([C@@H]2COCCN2)CC1	223040530	XAGUONWOVUBCLU-ZETCQYMHSA-N	141.214	0.775	0	50	ACAA	
Cn1ccnc1/C=C/[N+](=O)[O-]	307628553	MIIQDAWCBYYQLH-DUXPYHPUSA-N	153.141	0.668	0	50	ACAA	
COC[C@H]1C[C@@H]2O[C@@H]2C1	521399243	FLQKRGRZFHDZRM-POBXSPIYSA-N	128.171	0.810	0	50	ACAA	
N[C@H](C1CCCCC1)C1(O)COC1	958528603	WGRRYMSFRFXDBA-SECBINFHSA-N	185.267	0.655	0	50	ACAA	
Cc1nn(C)c(=O)c2noc(C)c12	123571	GWVOLGIOVUXWAJ-UHFFFAOYSA-N	179.179	0.538	0	50	ACAA	
CN(C)C[C@H]1CCCC1=O	392593	QCHXYCFAPIOFIY-SSDOTTSWSA-N	141.214	0.917	0	50	ACAA	in-vitro
COC(=O)Cc1cnc(N)s1	574159	SAQBFOVDJDGAGT-UHFFFAOYSA-N	172.209	0.441	0	50	ACAA	in-vitro
Nc1ncnc(Cl)c1C=O	2511467	GOJNFUXEBVBARW-UHFFFAOYSA-N	157.560	0.525	0	50	ACAA	
O=C(C1CCNCC1)N1CCCCC1	2513492	JFHHGGAQABVJIF-UHFFFAOYSA-N	196.294	0.999	0	50	ACAA	in-vitro
C[C@H](c1ccccc1)N1C[C@@H]1C(N)=O	2526515	PUPRTGJZBLTWDQ-SQMUNVKPSA-N	190.246	0.917	0	50	ACAA	
C[C@H]1CN(CCCCN)C[C@@H](C)O1	6677791	ODJBPQYPAKLTSU-AOOOYVTPSA-N	186.299	0.835	0	50	ACAA	in-vitro
CC(=O)N1CCC[C@@H](C(=O)O)CC1	16696777	GJGQKGPMFOLMPB-MRVPVSSYSA-N	185.223	0.720	0	50	ACAA	in-vitro
CCCCNCC(=O)OCC	20044437	OJFGRDHUZSJJPB-UHFFFAOYSA-N	159.229	0.939	0	50	ACAA	
O=C(O)[C@H]1CC(F)(F)CN1	33604897	ZPBIYZHGBPBZCK-GSVOUGTGSA-N	151.112	0.068	0	50	ACAA	
C[C@@H]1C[C@@H](O)CC[C@@H]1O	34156325	LYZMKCWNBRTLTJ-VQVTYTSYSA-N	130.187	0.528	0	50	ACAA	
CCNCC(=O)OC(C)(C)C	34569055	WRMGKVKXBGFCTJ-UHFFFAOYSA-N	159.229	0.938	0	50	ACAA	in-vitro
NCC12CCCN1CCC2	39147410	YSMMVKXAJZFXHK-UHFFFAOYSA-N	140.230	0.574	0	50	ACAA	in-vitro
CCOC(=O)CCNC(=O)OCC	39331375	QMACXNGEKDGRAL-UHFFFAOYSA-N	189.211	0.686	0	50	ACAA	
c1c(C2CC2)nc2n1CCNC2	68911516	KUKPJVQJOWVXQW-UHFFFAOYSA-N	163.224	0.864	0	50	ACAA	
CNC[C@@H](O)c1ccc(O)c(C)c1	84446725	ODYQPNNFGOHQHU-SNVBAGLBSA-N	181.235	0.953	0	50	ACAA	
NCc1nccn1CC1CC1	87343276	ZEAZNLAUTKEMMX-UHFFFAOYSA-N	151.213	0.752	0	50	ACAA	
CN1CCC2(CC1)CC(N)C2	91363949	BEIQGPFZUFUANC-UHFFFAOYSA-N	154.257	0.820	0	50	ACAA	in-vitro
FC[C@@H]1C[C@H](F)CN1	110915856	JUXVGSGJXVFAJY-WHFBIAKZSA-N	121.130	0.656	0	50	ACAA	
C1CNC[C@@H]([C@H]2CCCNC2)C1	114338440	IKNFMHZKPYNCLN-UWVGGRQHSA-N	168.284	0.986	0	50	ACAA	
N#CCC(=O)[C@H]1C[C@@H]1F	143982939	KZIMDNDXEZWALA-WHFBIAKZSA-N	127.118	0.827	0	50	ACAA	
CCCc1cc(=O)[nH]c(=O)n1C	238272844	ZYLSVWDDBGTFMH-UHFFFAOYSA-N	168.196	0.026	0	50	ACAA	
NCC1(C(F)F)COC1	258536008	NYNCJBLFQIECEU-UHFFFAOYSA-N	137.129	0.227	0	50	ACAA	
O=C1C[C@@H]2CC[C@H](C(=O)O)C[C@H]2N1	950756074	JIXAHEDIHBCIBV-LYFYHCNISA-N	183.207	0.376	0	50	ACAA	
N[C@@]12CC=C[C@@H](C1)OC2	1772715752	IPFBGKIEYBFCRF-BQBZGAKWSA-N	125.171	0.433	0	50	ACAA	
O[C@@H]1CCCNCCC1(F)F	1857787313	FPKYMJDPKWXHAV-ZCFIWIBFSA-N	165.183	0.756	0	50	ACAA	
Cn1ncc2c[nH]nc21	1857796573	CRRRLENKTNKXDE-UHFFFAOYSA-N	122.131	0.296	0	50	ACAA	
O=C(O)c1ccnc(C(=O)O)c1	391915	MJIVRKPEXXHNJT-UHFFFAOYSA-N	167.120	0.478	0	50	ACAA	in-vivo
Nc1cc(N)c(O)cc1O	403311	DPYROBMRMXHROQ-UHFFFAOYSA-N	140.142	0.262	0	50	ACAA	
CCNCCCCO	2567300	PVNNOLUAMRODAC-UHFFFAOYSA-N	117.192	0.368	0	50	ACAA	in-vitro
COc1cc([C@@H](N)C(=O)O)ccc1O	3677006	FHICNDDORUKGPD-MRVPVSSYSA-N	197.190	0.485	0	50	ACAA	in-vitro
CN1CCCC1=O	3860621	SECXISVLQFMRJM-UHFFFAOYSA-N	99.133	0.239	0	50	ACAA	investigational
O=C(O)[C@H]1C[C@H]2CCCC[C@H]2N1	4207269	CQYBNXGHMBNGCG-BWZBUEFSSA-N	169.224	0.992	0	50	ACAA	
CC(=O)OC[C@@H]1CCCO1	4404468	AAQDYYFAFXGBFZ-ZETCQYMHSA-N	144.170	0.729	0	50	ACAA	endogenous,in-man
C[C@@H](OC(C)(C)C)[C@H](N)C(N)=O	6202012	LJXOCWAZFOHMPH-RITPCOANSA-N	174.244	0.003	0	50	ACAA	
O=C(O)[C@@H]1CC(=O)N(CC2CC2)C1	12879820	ZYOBEVSXRVFHEX-SSDOTTSWSA-N	183.207	0.330	0	50	ACAA	
Cc1cc(C)c(C(=O)O)c(=O)o1	18194122	DKYBNUZQEWAUNR-UHFFFAOYSA-N	168.148	0.955	0	50	ACAA	
CCC[S@@](=O)CC(=O)O	19092319	OLRNKYQPICWEGH-VIFPVBQESA-N	150.199	0.230	0	50	ACAA	in-vitro
NCc1ccc2nn[nH]c2c1	32600326	HFJXZTKRHRFTPK-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	in-vitro
OCc1csnn1	32627325	CHHDHVBATKGUSP-UHFFFAOYSA-N	116.145	0.030	0	50	ACAA	in-vitro
COC(=O)c1conc1C	33800972	QLWCWMCZEGJNQO-UHFFFAOYSA-N	141.126	0.770	0	50	ACAA	
CC(C)c1ccc(=O)[nH]n1	36168307	VSGPZRODNMXSOC-UHFFFAOYSA-N	138.170	0.893	0	50	ACAA	in-vitro
CC(C)=C1C[C@@H](CO)[C@@H]1CO	45069375	GUOUPFBCAQNXID-CBAPKCEASA-N	156.225	0.944	0	50	ACAA	
N[C@H]1CCS(=O)(=O)c2ccccc21	54967523	AGQPICIMOSZNKU-QMMMGPOBSA-N	197.259	0.864	0	50	ACAA	in-vitro
CN1CCNC(=O)[C@@H]1c1ccccc1	65731437	KUVJOLVZDVEQGN-JTQLQIEISA-N	190.246	0.789	0	50	ACAA	
CNC[C@H]1CCCN1C	85588040	VAGHQPQYMACYDU-SSDOTTSWSA-N	128.219	0.300	0	50	ACAA	in-vitro
CC(C)(C)O[C@@H]1C[C@@H](O)[C@@H](O)CO1	95495854	URGDGXJAECEKCH-GJMOJQLCSA-N	190.239	0.270	0	50	ACAA	
CCOC(=O)/C=C(/C)N	100014595	YPMPTULBFPFSEQ-PLNGDYQASA-N	129.159	0.412	0	50	ACAA	
OC[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1CO	100526270	FYTVZXRDKATZTF-AATLWQCWSA-N	168.236	0.799	0	50	ACAA	
[O]N1[C@H]2CCC[C@H]1CC(=O)C2	137636212	AMZBXNVXJGUYMF-BQBZGAKWSA-N	154.189	0.918	0	50	ACAA	
COC(=O)c1noc2ncc(O)nc12	143841339	VDWPCNFSVRJHEJ-UHFFFAOYSA-N	195.134	0.110	0	50	ACAA	
Cc1nc(Br)cc(=O)[nH]1	146687162	JKUQDXVNKAXRNT-UHFFFAOYSA-N	189.012	0.841	0	50	ACAA	in-vitro
N[C@H]1CCc2ncccc2C1=O	212129466	BIXUUOKWKXCSNT-ZETCQYMHSA-N	162.192	0.538	0	50	ACAA	
Cc1noc(-c2nc(Cl)n[nH]2)n1	216630000	QKVJHXXVBVNGGN-UHFFFAOYSA-N	185.574	0.817	0	50	ACAA	
O=C1OC[C@@H]2[C@H]3C=C[C@@H](O3)[C@H]12	256504638	KIAQKKYOUVIGII-DBRKOABJSA-N	152.149	0.113	0	50	ACAA	in-vitro
O=S1(=O)CCN2C=CC=CC2=N1	81241	RNQRRNJIHBFDBR-UHFFFAOYSA-N	184.220	0.114	0	50	ACAA	
CN(C)c1ncc(C=O)cn1	299228	XBYXYDVSCMMJDT-UHFFFAOYSA-N	151.169	0.355	0	50	ACAA	
NC(=O)c1ccccn1	388048	IBBMAWULFFBRKK-UHFFFAOYSA-N	122.127	0.181	0	50	ACAA	in-vitro
CCN(CC)CC(=O)O	1596841	SGXDXUYKISDCAZ-UHFFFAOYSA-N	131.175	0.413	0	50	ACAA	in-vitro
CO[C@H](CCC(=O)O)CC(=O)O	1604397	TURPUAICQCJDTN-RXMQYKEDSA-N	176.168	0.341	0	50	ACAA	
O=C(O)[C@@H](O)Cc1cccnc1	2506585	WPGXGEDJKQOMAV-ZETCQYMHSA-N	167.164	0.070	0	50	ACAA	in-vitro
CCN1CCCC[C@H](N)C1=O	4240226	KBJPENFOWBANKE-ZETCQYMHSA-N	156.229	0.346	0	50	ACAA	in-vitro
CC(=O)OCCOCOC(C)=O	5161388	XFEQOLXBMLXKDE-UHFFFAOYSA-N	176.168	0.087	0	50	ACAA	in-vitro
C[C@H](CO)CC(=O)O	6020365	ZGYGEPZZMAXSKH-BYPYZUCNSA-N	118.132	0.090	0	50	ACAA	endogenous,in-man
Cc1cccc(NC(=O)CO)c1	11638718	SUJFFJNZZVFBFR-UHFFFAOYSA-N	165.192	0.926	0	50	ACAA	in-vitro
CN(CC(=O)O)C(=S)S	20219901	KEZYHIPQRGTUDU-UHFFFAOYSA-N	165.239	0.218	0	50	ACAA	biogenic
OCc1ccc2c(c1)NCCO2	36238442	CEGQHVBQSZACAR-UHFFFAOYSA-N	165.192	0.983	0	50	ACAA	in-vitro
O=C(O)C1(Br)CC1	39319666	LGHSAVSEBATWBX-UHFFFAOYSA-N	164.986	0.999	0	50	ACAA	in-vitro
CN1CCC2(CCNCC2)CCC1=O	59270569	ZOGLWXXLKWAPDU-UHFFFAOYSA-N	196.294	0.999	0	50	ACAA	in-vitro
COC(=O)c1nccnc1OC	91297493	HAXUMIZPUZBBHJ-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	
Nc1cc(Cl)[nH]c(=O)c1	91365984	OGJGBNCIAXXTJI-UHFFFAOYSA-N	144.561	0.611	0	50	ACAA	
COC1(OC)[C@H]2C=C[C@H]1C[C@H]2O	101081957	CEVFEXCSHWWEBJ-BIIVOSGPSA-N	170.208	0.542	0	50	ACAA	
CN(C)CCOc1cnccc1CN	162467225	KSNYXDUQHYONIY-UHFFFAOYSA-N	195.266	0.481	0	50	ACAA	in-vitro
COC(=O)[C@H]1CNC(C)(C)C1	215514834	WKBLAIOICYIEIT-ZCFIWIBFSA-N	157.213	0.548	0	50	ACAA	
NC(=O)[C@@H]1C[C@@H]1C1CCC1	306199303	ZRPHTDNYTXOCRM-RNFRBKRXSA-N	139.198	0.908	0	50	ACAA	
CCCNNc1ccc(C(N)=O)cn1	536952191	BGICIRDBRRBFSW-UHFFFAOYSA-N	194.238	0.507	0	50	ACAA	
O=C1CC[C@]2(CCN1)COCCO2	725378733	NHPOMTWCGNHIIQ-VIFPVBQESA-N	185.223	0.072	0	50	ACAA	
COC(=O)C[C@@H]1CC2(CC2)CN1	1535543595	DGQWEHOFGSHUKV-SSDOTTSWSA-N	169.224	0.692	0	50	ACAA	
Cc1cc2c(=O)n(N)c(C)nc2s1	59003	PSLGAMKWMYXUSC-UHFFFAOYSA-N	195.247	0.789	0	50	ACAA	
O=C(O)CCNC(=O)c1ccco1	235423	JYDIWQQDSQKTOK-UHFFFAOYSA-N	183.163	0.484	0	50	ACAA	in-vitro
C[C@H](C(=O)O)N1CCCCC1	796516	YTWYJCFQNOZVEC-SSDOTTSWSA-N	157.213	0.945	0	50	ACAA	in-vitro
COc1ccccc1C(=N)N	1442740	SZKBLRSZGQAWBA-UHFFFAOYSA-N	150.181	0.979	0	50	ACAA	in-vitro
CC(C)(C)C(CO)CO	1559921	LQPVVSDKTCYYBZ-UHFFFAOYSA-N	132.203	0.633	0	50	ACAA	
Cc1nn(C)c(C)c1CCCN	4992773	YOGPVQTVMDIBCK-UHFFFAOYSA-N	167.256	0.928	0	50	ACAA	in-vitro
COc1ccc2nn[nH]c2c1	5115788	SUPSFAUIWDRKKZ-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	in-vitro
Nc1ccc(N)c(F)c1	5479668	FXFTWEVIIHVHDS-UHFFFAOYSA-N	126.134	0.990	0	50	ACAA	in-vitro
CS[C@@H](C)C(=O)O	6020174	SBJPKUSFMZKDRZ-VKHMYHEASA-N	120.173	0.823	0	50	ACAA	in-vitro
OCCCCN1CCCC1	12403768	ONQHKOLMQDHHDN-UHFFFAOYSA-N	143.230	0.855	0	50	ACAA	in-vitro
Nc1ccnn1CC1CC1	19090079	RALWBLCSFKZYNM-UHFFFAOYSA-N	137.186	0.875	0	50	ACAA	in-vitro
C[C@@H]1C[C@H](O)CC[C@@H]1O	34156323	LYZMKCWNBRTLTJ-QYNIQEEDSA-N	130.187	0.528	0	50	ACAA	
Nc1nccnc1Br	34353743	BFEUGUAUYFATRV-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
O=C(O)c1cncc2c1NCCO2	39961389	BGWLZCXLMXVDDI-UHFFFAOYSA-N	180.163	0.584	0	50	ACAA	in-vitro
CNC(=O)Cc1cnc(N)s1	40174768	URBCOBZKFMVRRL-UHFFFAOYSA-N	171.225	0.014	0	50	ACAA	in-vitro
Cn1nc2cccc(N)c2n1	67425272	QYKVNCAWLOFIDQ-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	in-vitro
CC(C)N1CC2(CNC2)C1	95496185	OJCXCNAXUUGKLW-UHFFFAOYSA-N	140.230	0.300	0	50	ACAA	in-vitro
COCCOc1cnccc1C(=O)O	126706547	GQBVHEPOTUXFBN-UHFFFAOYSA-N	197.190	0.805	0	50	ACAA	
CCOC(=O)[C@H]1C[C@H](F)CN1	166099275	YRDIYVDGPRPFPX-NTSWFWBYSA-N	161.176	0.250	0	50	ACAA	in-vitro
CN1CC[C@H]2CCNC[C@H]21	167448084	DGKKRYRUSCGLGJ-HTQZYQBOSA-N	140.230	0.300	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C(=O)[C@H]2CC[C@H]1C2	196476997	PBSVJBWXMJTDDG-ACZMJKKPSA-N	168.192	0.775	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2CNC[C@H](C2)C1	306384733	DFKCADTTWYPQCP-RNLVFQAGSA-N	169.224	0.707	0	50	ACAA	
Cn1ncc2c1CC(C)(C)CNC2=O	536956721	AKVXTAQQDLKTSO-UHFFFAOYSA-N	193.250	0.732	0	50	ACAA	in-vitro
N[C@@H]1CCNC(=O)c2[nH]ccc21	1554770442	ZLRSQSZCUXGZCL-ZCFIWIBFSA-N	165.196	0.148	0	50	ACAA	
O=S1(=O)NCC2(CCC2)CO1	1772717916	ILZRRJJKJJSYGJ-UHFFFAOYSA-N	177.225	0.021	0	50	ACAA	
Nc1ccc2cn[nH]c2c1C(=O)O	112588	WTUZXIHJWWGAMI-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	in-vitro
CCCCN	1586365	HQABUPZFAYXKJW-UHFFFAOYSA-N	73.139	0.745	0	50	ACAA	endogenous,in-man
CCOCCOCCOC(C)=O	1648187	FPZWZCWUIYYYBU-UHFFFAOYSA-N	176.212	0.603	0	50	ACAA	
CCOC(=O)C(=O)OCC	1648270	WYACBZDAHNBPPB-UHFFFAOYSA-N	146.142	0.113	0	50	ACAA	in-vitro
Cc1cc(CO)n[nH]1	3851840	SYDSMFCVIJNHEN-UHFFFAOYSA-N	112.132	0.210	0	50	ACAA	in-vitro
CN1C[C@@H]2CCNC[C@@H]2C1	4204034	BKVNPJOJIGXEPB-JGVFFNPUSA-N	140.230	0.158	0	50	ACAA	
O=C(O)/C=C/Cl	12358771	MHMUCYJKZUZMNJ-OWOJBTEDSA-N	106.508	0.824	0	50	ACAA	in-man
C[C@H](CO)CN1CCCC1	12650194	DBVFKDFKCCLKPX-QMMMGPOBSA-N	143.230	0.711	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@@]1(F)Cl	16159864	FOAOSDYEDASXTN-FONMRSAGSA-N	138.525	0.996	0	50	ACAA	
NCc1cnn2cccnc12	24728264	FGRZCMUHPMQSAX-UHFFFAOYSA-N	148.169	0.188	0	50	ACAA	in-vitro
COc1cccc2c1C[C@H](N)CO2	34189684	UHODZRKJYJILTL-ZETCQYMHSA-N	179.219	0.957	0	50	ACAA	in-vitro
O=Cc1cccnc1C(=O)O	34616047	QLTBYXFCMMUJAN-UHFFFAOYSA-N	151.121	0.592	0	50	ACAA	
COC(=O)c1cnoc1C	35119608	AHLBUWIGURZNRZ-UHFFFAOYSA-N	141.126	0.770	0	50	ACAA	in-vitro
C[C@H]1CC(=O)NC1(C)C	39246820	DXWRNWUSWFXALD-YFKPBYRVSA-N	127.187	0.921	0	50	ACAA	in-vitro
Nc1nc(Cl)cc(-n2ccnc2)n1	58825083	APRZXKSLUHDXPB-UHFFFAOYSA-N	195.613	0.898	0	50	ACAA	
OCCn1cnc(C(F)(F)F)n1	82221073	RSGULFLBTNZHHC-UHFFFAOYSA-N	181.117	0.289	0	50	ACAA	
CC[C@@H](C(=O)O)n1cnc(Cl)n1	223250188	YODKHZVEPYTFJK-BYPYZUCNSA-N	189.602	0.967	0	50	ACAA	
BN(C(C)C)C(C)C	228973764	UAQFYIRWWLYXDV-UHFFFAOYSA-N	113.013	0.653	0	50	ACAA	in-vitro
CO[C@@H]1O[C@@H](CO)C=C[C@H]1C	257356796	KIGUVKZUIMCOJZ-BWZBUEFSSA-N	158.197	0.542	0	50	ACAA	
O=Cc1ccc(N2CC[C@@H]2C(=O)O)o1	725345036	DFOBBFLAASFWQI-SSDOTTSWSA-N	195.174	0.755	0	50	ACAA	
C=CC(=O)N[C@H]1CC(=O)N(C(C)C)C1	1336702065	NESGLTQXNRBGAN-QMMMGPOBSA-N	196.250	0.298	0	50	ACAA	
C[C@@H](O)C(=O)OC(C)(C)C	391795	IXXMVXXFAJGOQO-RXMQYKEDSA-N	146.186	0.709	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)[C@@H]1C=CCCC1	1683636	PYQPZOZULLHXKK-RNFRBKRXSA-N	155.197	0.755	0	50	ACAA	
Nc1ccc(S(=O)(=O)O)c(N)c1	1688384	JVMSQRAXNZPDHF-UHFFFAOYSA-N	188.208	0.098	0	50	ACAA	in-vitro
CN[C@H](Cc1ccc(O)cc1)C(=O)O	2389625	AXDLCFOOGCNDST-SECBINFHSA-N	195.218	0.607	0	50	ACAA	in-vitro
CCCn1cc(N)cn1	2537955	DMDDBNVQWLCYMJ-UHFFFAOYSA-N	125.175	0.875	0	50	ACAA	in-vitro
CC(=O)O[C@@H]1C=C[C@H](O)C1	4521099	IJDYOKVVRXZCFD-NKWVEPMBSA-N	142.154	0.239	0	50	ACAA	
Cc1cnccc1S(=O)(=O)O	6088387	YLZRQBQLRFXQPL-UHFFFAOYSA-N	173.193	0.637	0	50	ACAA	
COc1cncc(N)c1	14982096	CTQPCFFQBYXOAJ-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
CNCC1CCN(C)CC1	16941898	WGDFDUYIZTVXJR-UHFFFAOYSA-N	142.246	0.548	0	50	ACAA	in-vitro
CNCc1cncnc1	20441644	XOXVBDCJZLBOAF-UHFFFAOYSA-N	123.159	0.196	0	50	ACAA	
CC1CCN(C(=N)NC(=N)N)CC1	49474262	GOEQXDWYNXSHRQ-UHFFFAOYSA-N	183.259	0.136	0	50	ACAA	
N[C@H]1CC[C@@H](F)C1	66351530	YEPOLBBUNYSRBS-UHNVWZDZSA-N	103.140	0.836	0	50	ACAA	in-vitro
COC(=O)[C@]1(C)C[C@H](O)C1	103536809	KFLCCZPFOPDGLN-KBTIHESUSA-N	144.170	0.320	0	50	ACAA	
c1nc2n(n1)CCC2	145718100	ZIDGVAHRHJQVST-UHFFFAOYSA-N	109.132	0.224	0	50	ACAA	
CC(C)[C@H](N)[C@]1(O)CCCOC1	958528646	YFPPRYUBQYQRTK-IUCAKERBSA-N	173.256	0.511	0	50	ACAA	
C[C@H](CCC(=O)O)C(=O)O	388194	AQYCMVICBNBXNA-SCSAIBSYSA-N	146.142	0.572	0	50	ACAA	endogenous,in-man
O=C(O)c1ncc[nH]1	967355	KYWMCFOWDYFYLV-UHFFFAOYSA-N	112.088	0.108	0	50	ACAA	
O=C(O)Cc1cscn1	1670739	PISMJKGQNDOCGA-UHFFFAOYSA-N	143.167	0.770	0	50	ACAA	in-vitro
O=C1NC2CCC1CC2	1760647	CZVSOFLNEUYJRJ-UHFFFAOYSA-N	125.171	0.675	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](CC)CO	2033561	TWLWLMUHNWWUTE-LURJTMIESA-N	146.186	0.568	0	50	ACAA	
COc1nc(N)ns1	2506770	NLZXUIKYWYOLPY-UHFFFAOYSA-N	131.160	0.129	0	50	ACAA	
c1cnc([C@@H]2CCNC2)cn1	2513100	FKXFAWRHPGWZGE-SSDOTTSWSA-N	149.197	0.554	0	50	ACAA	
CCc1cc(C(=O)O)no1	2559695	TULZZUANLRGWPM-UHFFFAOYSA-N	141.126	0.935	0	50	ACAA	in-vitro
Cc1ccc(C(N)=O)c(O)c1	2583736	OLEJYVBTZPUQDX-UHFFFAOYSA-N	151.165	0.800	0	50	ACAA	in-vitro
CC(C)(C)NCCCO	5284070	PGOFJDZYVIIGGD-UHFFFAOYSA-N	131.219	0.757	0	50	ACAA	in-vitro
O=c1[nH]c2nncn2c2ccccc12	18172762	LTJCKJVQPRZVDG-UHFFFAOYSA-N	186.174	0.571	0	50	ACAA	in-vitro
NCCc1nc2ccccc2c(=O)[nH]1	19088960	CDRQKHVKJNPNRY-UHFFFAOYSA-N	189.218	0.424	0	50	ACAA	in-vitro
CC(C)CS(=O)(=O)CC(=O)O	19470207	XLVRLFCPXRLYQB-UHFFFAOYSA-N	180.225	0.142	0	50	ACAA	in-vitro
COCCN[C@H]1CN2CCC1CC2	20070794	QWPYTTPHQXGSTQ-JTQLQIEISA-N	184.283	0.317	0	50	ACAA	
FC1(F)CNCC1(F)F	26894718	AJTIPWWYVBZBRI-UHFFFAOYSA-N	143.083	0.860	0	50	ACAA	in-vitro
Cc1ccc(C(=O)O)nn1	34088241	SJWGLCDFBFCHNV-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
C[C@@H]1CNC(=O)c2cccn21	51943251	NKPXFSLXXRPFKL-ZCFIWIBFSA-N	150.181	0.793	0	50	ACAA	
COC(=O)c1cccc(CNN)c1	116082562	GJFNYCFGIYNNAH-UHFFFAOYSA-N	180.207	0.437	0	50	ACAA	
COCCCCN(C)CCC(=O)O	158502364	ICAXZHRPIBMYQX-UHFFFAOYSA-N	189.255	0.820	0	50	ACAA	
Nc1nc2ncc(Cl)cn2n1	212413604	GLLKTOGQPUAAMG-UHFFFAOYSA-N	169.575	0.360	0	50	ACAA	
O=C1N[C@@H]2[C@@H]1C[C@H]1CC[C@@H]21	247903796	LNAQANQCWJQPIO-JWXFUTCRSA-N	137.182	0.531	0	50	ACAA	
C[C@@H]1C[C@]2(CCN1)CCO2	261507293	HEUQSKHIHHZLRW-SFYZADRCSA-N	141.214	0.917	0	50	ACAA	
N[C@H]1CO[C@@H](C2CC2)C1	536948672	SZUYPFGFFGXXJN-RNFRBKRXSA-N	127.187	0.513	0	50	ACAA	
C[C@H]1C[C@@H](C(=O)O)C[C@@H](C)N1	583650897	ZFUAHVNAKAJLAL-ZMONIFLSSA-N	157.213	0.848	0	50	ACAA	
C=CC(=O)NCc1cc2n(n1)CCC2	888098153	FTFHYAMIOMAWDL-UHFFFAOYSA-N	191.234	0.632	0	50	ACAA	
C[C@@H]1NCCC[C@]12CCCNC2=O	1800411758	NPGJXPJRSDCYDF-WPRPVWTQSA-N	182.267	0.655	0	50	ACAA	
COC(=O)c1cc(C=O)cn1C	165813	GXSZDESAIZEFGZ-UHFFFAOYSA-N	167.164	0.624	0	50	ACAA	in-vitro
OCC1CCC(CO)CC1	388163	YIMQCDZDWXUDCA-UHFFFAOYSA-N	144.214	0.777	0	50	ACAA	
NNc1ccccn1	404420	NWELCUKYUCBVKK-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
CCc1c(O)nc[nH]c1=O	12654384	PYZFNSYJSDPLHL-UHFFFAOYSA-N	140.142	0.038	0	50	ACAA	in-vitro
Cc1c[nH]c(C=O)n1	12956226	AEYQOYLTLFOCHR-UHFFFAOYSA-N	110.116	0.531	0	50	ACAA	in-vitro
N=C(N)NC(=N)Nc1ccccc1	14951244	CUQCMXFWIMOWRP-UHFFFAOYSA-N	177.211	0.516	0	50	ACAA	in-vitro
Cn1c(=O)c(=O)[nH]c2ccccc21	15767671	ZJDLDFIDSAFPFG-UHFFFAOYSA-N	176.175	0.227	0	50	ACAA	in-vitro
COc1cccc(C(N)=O)c1N	22062152	KTSGITANKLIJRS-UHFFFAOYSA-N	166.180	0.376	0	50	ACAA	in-vitro
N[C@@H]1CCCCNC1	38337175	WJUBYASTGWKFHK-ZCFIWIBFSA-N	114.192	0.087	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC(=O)N(C2CCC2)C1	48056620	GGAIJENHTSZWQA-ZCFIWIBFSA-N	183.207	0.472	0	50	ACAA	
O=C1C[C@@H]2CNC[C@@H]2C1	66339693	XRSFPEFHACEZSM-OLQVQODUSA-N	125.171	0.185	0	50	ACAA	in-vitro
Nc1c[nH]c(=O)c(Cl)c1	71494399	UINWMXLYVGAQAC-UHFFFAOYSA-N	144.561	0.611	0	50	ACAA	
O=C(O)[C@H]1CC(Br)=NO1	91692582	DDBYUJCBKKNLAD-UWTATZPHSA-N	193.984	0.568	0	50	ACAA	
CNC(=O)NCc1ccon1	128914920	ZSHRMFLOONHXHO-UHFFFAOYSA-N	155.157	0.104	0	50	ACAA	
CCOC(=O)c1cnc(NC)o1	201805332	ZALMFRNZFCMZIL-UHFFFAOYSA-N	170.168	0.893	0	50	ACAA	
COC(=O)CNC(=O)c1ccccc1	50188	XTKVNQKOTKPCKM-UHFFFAOYSA-N	193.202	0.589	0	50	ACAA	endogenous,in-man
O=C(O)Cc1ccco1	1841060	VYSRZETUSAOIMP-UHFFFAOYSA-N	126.111	0.907	0	50	ACAA	in-vitro
O=c1cc[nH]c(F)c1	2599000	BRLSDLHMGRDAPF-UHFFFAOYSA-N	113.091	0.514	0	50	ACAA	in-vitro
C[C@H]1C[C@H](C)C(=O)O1	4569873	IYJMJJJBGWGVKX-WHFBIAKZSA-N	114.144	0.958	0	50	ACAA	
O=c1[nH]cnc(O)c1Cl	16886470	VZKFMOMJNOUARI-UHFFFAOYSA-N	146.533	0.129	0	50	ACAA	
CC[C@]12OCCN1C[C@@H](C)O2	16920057	MZPHFONHVUPESF-HTQZYQBOSA-N	157.213	0.801	0	50	ACAA	
OC1(C2CC2)CCNCC1	23789531	AHIDHDSSUAYXBC-UHFFFAOYSA-N	141.214	0.511	0	50	ACAA	in-vitro
Cc1cc(CO)ncn1	39052901	SJMCIDWTRNPZET-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	in-vitro
CC(=O)[C@@H]1CCNC1	43220654	AIYWRXHLMWJMJO-ZCFIWIBFSA-N	113.160	0.185	0	50	ACAA	
Cc1nc([C@H]2CCCN2)n[nH]1	48630553	NYWMQSMKGVCQED-ZCFIWIBFSA-N	152.201	0.538	0	50	ACAA	in-vitro
CC1(C)[C@H]2CC[C@@]1([C@@H]1CO1)C(=O)[C@H]2O	101083530	DVAYPMQEZWPCRW-CIOUSYIGSA-N	196.246	0.751	0	50	ACAA	
NC(=O)c1cnc2nc[nH]c2c1	117764044	ARIWQDYLRYFPTP-UHFFFAOYSA-N	162.152	0.057	0	50	ACAA	
OCc1cc(Br)n[nH]1	212685035	LNDWCWKVSJECGA-UHFFFAOYSA-N	177.001	0.665	0	50	ACAA	
N[C@@H]1COc2c(O)cccc2C1	225062017	VPECWJIAFIJTSA-ZETCQYMHSA-N	165.192	0.654	0	50	ACAA	
CCc1ncncc1O	225170124	RDPJUTQMNKFELZ-UHFFFAOYSA-N	124.143	0.745	0	50	ACAA	
COc1ccc2c(c1F)NC(=O)C2=O	238366059	RWINKHZAKGPMPJ-UHFFFAOYSA-N	195.149	0.969	0	50	ACAA	in-vitro
O=S1(=O)CCC2(CCCN2)CC1	253179896	CFLVTJPZKNBKHR-UHFFFAOYSA-N	189.280	0.317	0	50	ACAA	
COC[C@@H](N)c1cccc(C(=N)N)c1	1775990670	YXJKRHAENINUGE-SECBINFHSA-N	193.250	0.617	0	50	ACAA	
Cc1cc(C)n(C2=NCCN2)n1	140596	UZVWHKOGMWQNDB-UHFFFAOYSA-N	164.212	0.307	0	50	ACAA	
Nc1nnc([C@H]2CCCO2)s1	147188	OPDRNIZRTJOIEJ-SCSAIBSYSA-N	171.225	0.972	0	50	ACAA	in-vitro
Cc1cccnc1NC=O	401828	VVSSRZAVOQVJHG-UHFFFAOYSA-N	136.154	0.958	0	50	ACAA	
NCC1(O)CCCCC1	406948	XUSXTHMTOSFZII-UHFFFAOYSA-N	129.203	0.640	0	50	ACAA	in-vitro
CCCNC(N)=O	1699063	ZQZJKHIIQFPZCS-UHFFFAOYSA-N	102.137	0.065	0	50	ACAA	
C[C@@H](O)C1CC1	2036579	DKKVKJZXOBFLRY-SCSAIBSYSA-N	86.134	0.777	0	50	ACAA	in-vitro
CN(C)c1cncc(C(=O)O)c1	2456131	BZUPYORMYVQEMK-UHFFFAOYSA-N	166.180	0.846	0	50	ACAA	in-vitro
CCSCC[C@@H](NC=O)C(=O)O	2527942	XARCKCMBMDYFMK-ZCFIWIBFSA-N	191.252	0.329	0	50	ACAA	in-vitro
O=C1CCC[C@@H](O)C1	4096054	TWEVQGUWCLBRMJ-RXMQYKEDSA-N	114.144	0.490	0	50	ACAA	in-vitro
NC1CCC(N)CC1	12363435	VKIRRGRTJUUZHS-UHFFFAOYSA-N	114.192	0.215	0	50	ACAA	in-vitro
NNC(=S)NCc1ccco1	13685440	SUKUNUQYDORCFO-UHFFFAOYSA-N	171.225	0.117	0	50	ACAA	in-vitro
COc1ncc(F)c(O)n1	15217204	VMIFBCPINLZNNI-UHFFFAOYSA-N	144.105	0.330	0	50	ACAA	in-vitro
Nc1cccn2cncc12	39078013	INLFZTRHTAKIMI-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	
COCc1nc(C(=O)O)co1	51075341	CYWXGYGPOUJWJS-UHFFFAOYSA-N	157.125	0.519	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CC[C@@H](O)CO1	59330800	ZEJKVCZXCLPEPS-RQJHMYQMSA-N	174.196	0.089	0	50	ACAA	
OCc1cncc(Cl)n1	81991260	CCBGOKJSSNIORL-UHFFFAOYSA-N	144.561	0.622	0	50	ACAA	in-vitro
CCOC(=O)CO[C@@H]1CCCNC1	86005658	IGNMURXXCRPMJM-MRVPVSSYSA-N	187.239	0.318	0	50	ACAA	
O=C(O)[C@H]1CC[C@@H]2CCC(=O)N2C1	145515236	WFQSFUFRBIREPZ-NKWVEPMBSA-N	183.207	0.472	0	50	ACAA	
C[C@H](CO)N1CCC1	220339840	FVLFVONOIGORQV-ZCFIWIBFSA-N	115.176	0.073	0	50	ACAA	
CC(F)(F)C1(C(=O)O)COC1	258592556	UDBAWMACWWGZTN-UHFFFAOYSA-N	166.123	0.743	0	50	ACAA	
CN(C)C(=O)[C@H]1CC[C@H](O)CC1	306512802	QQKGSHRFTFVNRA-ZKCHVHJHSA-N	171.240	0.626	0	50	ACAA	
CC1(C)C(=O)N[C@H]2CCCN[C@H]21	1857783376	JDXXCANBSAVJKD-NKWVEPMBSA-N	168.240	0.263	0	50	ACAA	
C1CCc2nnnn2CC1	1905	CWRVKFFCRWGWCS-UHFFFAOYSA-N	138.174	0.400	0	50	ACAA	biogenic,in-man
Cc1noc(C)c1C(=O)O	112526	IJEUISLJVBUNRE-UHFFFAOYSA-N	141.126	0.990	0	50	ACAA	in-vitro
NC(=O)[C@@H]1COc2ccccc2O1	118752	LIQWNOWUUZXEPC-QMMMGPOBSA-N	179.175	0.312	0	50	ACAA	in-vitro
Nc1nc(N2CCOCC2)ncc1F	212660	XVIWRBYNWKOXGN-UHFFFAOYSA-N	198.201	0.035	0	50	ACAA	in-vitro
COC(=O)/C=C/N1CCCC1	1586821	NUKQGQGCRCXGMN-QPJJXVBHSA-N	155.197	0.769	0	50	ACAA	in-vitro
Nc1ccccc1C(=O)C(=O)O	2026646	MQMWPBBDMIYYMI-UHFFFAOYSA-N	165.148	0.536	0	50	ACAA	in-vitro
CCOC(=O)Cc1cc(=O)[nH]c(C)n1	2529775	JSDVANDODLTPEZ-UHFFFAOYSA-N	196.206	0.184	0	50	ACAA	in-vitro
C[C@H]1C[C@@H]1CO	2539258	SHEINYPABNPRPM-CRCLSJGQSA-N	86.134	0.635	0	50	ACAA	in-vitro
C[C@H](N)Cc1cnc[nH]1	3872813	XNQIOISZPFVUFG-YFKPBYRVSA-N	125.175	0.299	0	50	ACAA	in-vitro
CCOC(=O)CC(=O)CC	4261948	UDRCONFHWYGWFI-UHFFFAOYSA-N	144.170	0.919	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCN1C(=O)C1CC1	11890648	JMTBEFVTZHIDBT-SSDOTTSWSA-N	183.207	0.472	0	50	ACAA	
C[C@H](N)C(=O)NC1CCCCC1	11957342	MPBMXQCKDZECDT-ZETCQYMHSA-N	170.256	0.783	0	50	ACAA	in-vitro
Oc1cccc(-n2cnnc2)c1	14988506	HGYDYAJSQGPQKI-UHFFFAOYSA-N	161.164	0.973	0	50	ACAA	in-vitro
CNCc1cccc(-c2nnn[nH]2)c1	19093417	CMSDVXHISHLDKS-UHFFFAOYSA-N	189.222	0.586	0	50	ACAA	
O=C(O)Cc1ccon1	20417419	QSMYAUJWSXKKDS-UHFFFAOYSA-N	127.099	0.302	0	50	ACAA	in-vitro
C[C@H](O)/C=C/[C@H](C)O	25623632	AQSWYJHDAKIVIM-WFYOFFIASA-N	116.160	0.304	0	50	ACAA	
COc1cc(C(=O)O)c[nH]c1=O	35270571	ZITCWCFJHLJFOA-UHFFFAOYSA-N	169.136	0.082	0	50	ACAA	in-vitro
CC1(C)CNCC[C@@H](O)C1	67425277	DTXHKDCPGXNTJX-SSDOTTSWSA-N	143.230	0.757	0	50	ACAA	in-vitro
C/C=C\n1cnc2c(N)ncnc21	95936042	ACWCANXGLNLMJB-IHWYPQMZSA-N	175.195	0.899	0	50	ACAA	
CCOC(=O)[C@@H]1CCn2c(C)nnc21	115168602	XPCNGGZROZCNFF-SSDOTTSWSA-N	195.222	0.637	0	50	ACAA	
COC(=O)[C@@H]1NC[C@@H]2CCC[C@H]21	150270636	WOWYWKFLNLXEHU-XLPZGREQSA-N	169.224	0.548	0	50	ACAA	in-vitro
CC(C)(CO)N1C[C@H]2CC[C@H]1CN2	242688359	VOAYZFCNFPAWIP-BDAKNGLRSA-N	184.283	0.194	0	50	ACAA	
O=C(O)[C@@H]1CC2(CCC2)CN1	256053184	QKGIRWYRLBUVOY-LURJTMIESA-N	155.197	0.603	0	50	ACAA	
CN(C)[C@@H](O)c1ccc(CN)cn1	263639217	BQFSATUDZMOFEU-VIFPVBQESA-N	181.239	0.093	0	50	ACAA	in-vitro
C=CC(=O)N[C@@H]1COC[C@H]1CC	699439916	JSWOHNBOWGWQHC-HTQZYQBOSA-N	169.224	0.714	0	50	ACAA	
Cn1cncc1[C@H](N)C1(O)CCC1	958528957	ZUYHDJCWIGOSCW-QMMMGPOBSA-N	181.239	0.335	0	50	ACAA	
CCC[n+]1cccc(C(N)=O)c1	401818	XCNUBVXQXQAXSZ-UHFFFAOYSA-O	165.216	0.483	0	50	ACAA	
CCOC(CCO)OCC	409224	ASERXEZXVIJBRO-UHFFFAOYSA-N	148.202	0.768	0	50	ACAA	in-vitro
Nc1ncccn1	967472	LJXQPZWIHJMPQQ-UHFFFAOYSA-N	95.105	0.059	0	50	ACAA	in-vitro
COC(=O)/C=C/CC(=O)OC	1656175	SKCGFFOFYXLNCG-ONEGZZNKSA-N	158.153	0.279	0	50	ACAA	
NC1(C(=O)O)Cc2ccccc2C1	1696551	UHQFXIWMAQOCAN-UHFFFAOYSA-N	177.203	0.567	0	50	ACAA	biogenic,in-vivo
COC(=O)c1cccc(CO)c1	5997544	FGOQWQMPNSYDBL-UHFFFAOYSA-N	166.176	0.966	0	50	ACAA	in-vitro
CC(C)CN1CCN[C@H](C)C1=O	19088706	AWUWXCZVZPICPB-MRVPVSSYSA-N	170.256	0.463	0	50	ACAA	in-vitro
Cc1ccn([C@H](CC(=O)O)C(=O)O)n1	19094001	XMOYXMGSBMYOFG-ZCFIWIBFSA-N	198.178	0.292	0	50	ACAA	in-vitro
CC12CN3CN(C1)CC(C)(C3)C2=O	19315337	XGTRHKDYLMRKHW-UHFFFAOYSA-N	180.251	0.170	0	50	ACAA	biogenic
Clc1ncnn2cncc12	95093279	YQKLYTZVBRYCJW-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@H]2NCC[C@H]21	95630798	BDVMAANWMDTLFP-HTQZYQBOSA-N	198.266	0.968	0	50	ACAA	
N[C@H]1CC[C@H](O)CC1	100002189	IMLXLGZJLAOKJN-OLQVQODUSA-N	115.176	0.249	0	50	ACAA	in-vitro
OC[C@@H]1CCC(F)(F)CO1	221417191	GTVDPLDACTYTLM-YFKPBYRVSA-N	152.140	0.793	0	50	ACAA	
CC(C)(CO)[C@@H](N)C1CC1	225514063	CGQRUWFPBGQBIV-ZETCQYMHSA-N	143.230	0.742	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCCC=CC(=O)NC1	379339320	OSFRXVZCANLJKB-SECBINFHSA-N	182.267	0.773	0	50	ACAA	
N[C@@H](C1CC1)C(F)(F)CO	885239827	YLTPDDYLADJIOU-YFKPBYRVSA-N	151.156	0.351	0	50	ACAA	
C=CC(=O)N(C)[C@H]1CCOC[C@H]1OC	1335287092	JFFUJIDVZYYLLT-DTWKUNHWSA-N	199.250	0.435	0	50	ACAA	
C[C@H]1N[C@@H](C(=O)O)CS1	39477	FHTPNEYXMGZOSH-IUYQGCFVSA-N	147.199	0.122	0	50	ACAA	in-vitro
C1COC2(CCNCC2)OC1	2389986	ZQGLEEFGEZLSAJ-UHFFFAOYSA-N	157.213	0.503	0	50	ACAA	in-vitro
CCCP(=O)(O)O	2539468	NSETWVJZUWGCKE-UHFFFAOYSA-N	124.076	0.574	0	50	ACAA	in-vitro,metabolite
Cc1ccc2c(=O)oc(=O)[nH]c2c1	2580947	FTOHSJGKIFDLQU-UHFFFAOYSA-N	177.159	0.790	0	50	ACAA	in-vitro
O=C1N[C@@H]2CCCC[C@H]12	4262583	SQHJLZVUXVHXKC-NTSWFWBYSA-N	125.171	0.675	0	50	ACAA	
CN(C)[C@@H](CO)[C@H](O)c1ccccc1	4823956	UMSLXKMPZZNDCQ-WDEREUQCSA-N	195.262	0.643	0	50	ACAA	
Cc1nc(CN)sc1C(=O)O	11887511	NGOUBVCYTYGUMH-UHFFFAOYSA-N	172.209	0.608	0	50	ACAA	in-vitro
NCc1ccon1	23529026	NRYCMMCUURADTR-UHFFFAOYSA-N	98.105	0.133	0	50	ACAA	in-vitro
O=C1COc2ccncc2N1	34304419	GMGNQLIBKSJBQC-UHFFFAOYSA-N	150.137	0.413	0	50	ACAA	in-vitro
C[C@@H](O)C(=O)NC(C)(C)C	36757549	DLZIWUSVVGVHNK-RXMQYKEDSA-N	145.202	0.282	0	50	ACAA	
COC(=O)c1ccc(N)cn1	39057591	LJYSUEZSIXOJFK-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	in-vitro
CCOC(=O)C1(C)CC(=O)C1	39087979	WULIHYFQPZMMLD-UHFFFAOYSA-N	156.181	0.919	0	50	ACAA	in-vitro
Cn1cc(C2(N)CCOCC2)cn1	63077106	PKMWYNPMVPWZGV-UHFFFAOYSA-N	181.239	0.385	0	50	ACAA	
CN(C)[C@H]1CCC[C@H](N)C1	71495323	KKGNWXHXFXNADS-YUMQZZPRSA-N	142.246	0.818	0	50	ACAA	in-vitro
COC(=O)c1ccn(C)c1	72206847	UNIFRBWRVMAKDB-UHFFFAOYSA-N	139.154	0.812	0	50	ACAA	
NCc1cncc2[nH]cnc12	89203349	KAPOTXPLPHCQFT-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	in-vitro
C[C@@H]1CC[C@H]2C(=O)NC(=O)[C@H]2C1	149511488	YUNIXGFUHWNUIZ-QYNIQEEDSA-N	167.208	0.695	0	50	ACAA	
CO[C@H](C(=O)O)[C@H]1CCCOC1	160606499	LDPJHBQQZAVYLA-BQBZGAKWSA-N	174.196	0.513	0	50	ACAA	
C1CCN2C[C@@H]3CNC[C@H]3[C@@H]2C1	169617135	ATTNTEJBTCFFOL-AEJSXWLSSA-N	166.268	0.690	0	50	ACAA	in-vitro
CC1(C)C[C@@H](N)CCS1(=O)=O	202836401	LUZLSDYWXYPARA-LURJTMIESA-N	177.269	0.301	0	50	ACAA	
COCC12COC(C(=O)O)(C1)C2	1857783202	YESGDCIUOJLUAP-UHFFFAOYSA-N	172.180	0.267	0	50	ACAA	
O=C(O)c1cnc(O)c2c1CNCC2	1857783494	UACOIUVGUIDKMC-UHFFFAOYSA-N	194.190	0.131	0	50	ACAA	
COC(=O)c1c[nH]c(=O)c(Cl)c1	169892	NVEWDXZTSKXQJB-UHFFFAOYSA-N	187.582	0.815	0	50	ACAA	in-vitro
CCCC(C)(CO)CO	391251	JVZZUPJFERSVRN-UHFFFAOYSA-N	132.203	0.777	0	50	ACAA	in-vitro
CCc1ccc(S(N)(=O)=O)cc1	403990	MLTGAVXHWSDGIS-UHFFFAOYSA-N	185.248	0.896	0	50	ACAA	in-vitro
NCC1CCC(C(=O)O)CC1	1542907	GYDJEQRTZSCIOI-UHFFFAOYSA-N	157.213	0.836	0	50	ACAA	biogenic,world
CC(C)OCCCN	1587608	VHYUNSUGCNKWSO-UHFFFAOYSA-N	117.192	0.760	0	50	ACAA	in-vitro
CNC(=O)c1cccc(O)c1	1608123	JJDMDNNJDGIVCG-UHFFFAOYSA-N	151.165	0.752	0	50	ACAA	
OCCCCCO	1687319	ALQSHHUCVQOPAS-UHFFFAOYSA-N	104.149	0.141	0	50	ACAA	biogenic,in-vitro
O=S(=O)(O)c1nc2ccccc2[nH]1	1782199	GWXQTTKUYBEZBP-UHFFFAOYSA-N	198.203	0.810	0	50	ACAA	in-vitro
CC1(C)C[C@@H](N)CCO1	3882006	VXCNRARJXVLHLI-LURJTMIESA-N	129.203	0.903	0	50	ACAA	in-vitro
C[C@]1(C(=O)O)CCCO1	4342584	WMQAQMYIZDJCDJ-ZCFIWIBFSA-N	130.143	0.640	0	50	ACAA	
O=C1NC(=O)[C@H]2CCC[C@H]12	5134764	QCWDCTDYSDJKTP-WHFBIAKZSA-N	139.154	0.059	0	50	ACAA	
OCCC1CCOCC1	12370815	XZXZZACRGBBWTQ-UHFFFAOYSA-N	130.187	0.795	0	50	ACAA	in-vitro
O=C(O)CC[C@@H]1CCCN1	26898536	HIDODKLFTVMWQL-LURJTMIESA-N	143.186	0.603	0	50	ACAA	
CC(C)(N)CCCO	26899082	PUCFHKBOPVGLPI-UHFFFAOYSA-N	117.192	0.496	0	50	ACAA	
CN(C)C[C]1[CH][CH][CH][CH]1	100011588	AJLNZSYKAWIFCW-UHFFFAOYSA-N	122.191	0.953	0	50	ACAA	
COC(=O)c1cc2c([nH]1)C(=O)CC2	115011086	VTYAUBRVWBUQBA-UHFFFAOYSA-N	179.175	0.930	0	50	ACAA	
OC[C@@H]1CC2(CC2)CN1	146352036	WMRHLUMWSAZZMJ-LURJTMIESA-N	127.187	0.121	0	50	ACAA	
OC1(C2CCNCC2)CC1	204018589	CHGCHEYIMSEZOO-UHFFFAOYSA-N	141.214	0.511	0	50	ACAA	in-vitro
CC(C)(C)[C@@H](N)C1(O)CCOCC1	958527890	IGYMNHGHANWMBN-MRVPVSSYSA-N	187.283	0.901	0	50	ACAA	
CC=C[C@H](C)O	1857790499	GJYMQFMQRRNLCY-YFKPBYRVSA-N	86.134	0.943	0	50	ACAA	
C=CS(=O)(=O)C=C	1561509	AFOSIXZFDONLBT-UHFFFAOYSA-N	118.157	0.688	0	50	ACAA	in-vitro
C[C@H]1COCO1	2015909	SBUOHGKIOVRDKY-BYPYZUCNSA-N	88.106	0.379	0	50	ACAA	
COC(=O)c1ccc2c(c1)CC(=O)N2	2577871	CYBPPDZFRDSSME-UHFFFAOYSA-N	191.186	0.968	0	50	ACAA	in-vitro
CCCC[C@@H](O)CO	3861506	FHKSXSQHXQEMOK-ZCFIWIBFSA-N	118.176	0.530	0	50	ACAA	in-vivo
c1cnc(-c2cc[nH]n2)cn1	8730175	XBSVVLLAMHTBPS-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	in-vitro
CSCc1noc(CN)n1	19090821	FEDGAUALEORIEY-UHFFFAOYSA-N	159.214	0.391	0	50	ACAA	in-vitro
Cc1ccnc(CN)n1	20441605	MBVLWFLZWJQUQW-UHFFFAOYSA-N	123.159	0.244	0	50	ACAA	in-vitro
CC[C@H](CN)N1CCOCC1	23094247	ISPOVRDUODCJCL-MRVPVSSYSA-N	158.245	0.056	0	50	ACAA	in-vitro
c1cc(C2CNC2)ccn1	23894215	NMTRJQSTTCLCTR-UHFFFAOYSA-N	134.182	0.768	0	50	ACAA	in-vitro
COC(=O)CCC1CCNCC1	33487604	FGTFCEJPMHOBDS-UHFFFAOYSA-N	171.240	0.939	0	50	ACAA	in-vitro
Cc1c[nH]c2nc(N)ncc12	82408760	DFMGBBJDTRQVNA-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	
CCNC(=O)C1CCC(=O)CC1	84429654	JAFOBSMNLFNEDJ-UHFFFAOYSA-N	169.224	0.882	0	50	ACAA	
O=c1[nH]ccnc1C(F)(F)F	91252466	MUXLIYAYELKHKS-UHFFFAOYSA-N	164.086	0.789	0	50	ACAA	
CS(=O)(=O)CCN1CCCC1	96027573	NGRXFQJESUUKOY-UHFFFAOYSA-N	177.269	0.127	0	50	ACAA	
CN[C@H]1CC[C@@H](C(=O)OC)CC1	117504761	ZQZNJXVBPZPFNL-ZKCHVHJHSA-N	171.240	0.938	0	50	ACAA	
C[C@@H]1O[C@H](C)[C@@H](N)[C@H]1C	252682386	KTYSMWXLTWWJAY-YTLHQDLWSA-N	129.203	0.757	0	50	ACAA	
COCCOc1ccnc(C(=O)O)n1	255187911	HOIIWCJQDZUWTN-UHFFFAOYSA-N	198.178	0.200	0	50	ACAA	
CCOC(=O)c1cc(N)c(F)cn1	307017696	WETHRCVLRAXBAE-UHFFFAOYSA-N	184.170	0.980	0	50	ACAA	
C=CC(=O)N[C@@H]1CCO[C@H]1CC	952879403	HTMOJQCJYZFGLA-SFYZADRCSA-N	169.224	0.856	0	50	ACAA	
COC[C@H](N)C1(O)CCSCC1	958527861	GYBFRNARAJBZEZ-ZETCQYMHSA-N	191.296	0.218	0	50	ACAA	
COC(=O)[C@H]1COC2(CCNCC2)C1	1772717424	BEVOVHQARNNCCW-MRVPVSSYSA-N	199.250	0.318	0	50	ACAA	
C[C@@](N)(Cc1cccc(O)c1)C(=O)O	85987	CAHPJJJZLQXPKS-SNVBAGLBSA-N	195.218	0.737	0	50	ACAA	biogenic,in-vitro
C[C@@]1(c2ccco2)NC(=O)NC1=O	100049	CLYDEKUAEQOFIL-QMMMGPOBSA-N	180.163	0.334	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)n(C)n1	158733	QRWZFUBHOQWUGH-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	
CCC(=O)n1ccnc1	901601	GDBUORNHWAZSNU-UHFFFAOYSA-N	124.143	0.933	0	50	ACAA	in-vitro
C[C@H](O)C(=O)N1CCCCC1	1694435	FQHZYZUCTQHOSA-ZETCQYMHSA-N	157.213	0.380	0	50	ACAA	
COc1ccncn1	1733140	PENVYHXKYYCYML-UHFFFAOYSA-N	110.116	0.485	0	50	ACAA	in-vitro
COc1ncc(F)cc1C(=O)O	2539934	WMTDYCWMCDHQHR-UHFFFAOYSA-N	171.127	0.928	0	50	ACAA	in-vitro
COCCCC(=O)OC	2564816	VHDGWXQBVWAMJA-UHFFFAOYSA-N	132.159	0.586	0	50	ACAA	in-vitro
O=C(O)c1cc(O)ccn1	8717785	MXXLHBCSVDDTIX-UHFFFAOYSA-N	139.110	0.485	0	50	ACAA	in-vitro
Cc1[nH]c(=S)[nH]c(=O)c1CCO	18247518	ADOJVBUVXRZBHE-UHFFFAOYSA-N	186.236	0.276	0	50	ACAA	in-vitro
CNCCNCC(F)(F)F	22466799	HUTGISCOENKDCH-UHFFFAOYSA-N	156.151	0.358	0	50	ACAA	
COc1nccc2c(=O)[nH]cnc12	77011594	UAVYDZAGFTYRPF-UHFFFAOYSA-N	177.163	0.327	0	50	ACAA	
O=C1CCCNC[C@H]1F	90659363	LFBODVGGZGUBCL-RXMQYKEDSA-N	131.150	0.277	0	50	ACAA	in-vitro
O[C@@H]1CC[C@H]2CCNC[C@@H]2C1	238714474	UZEVTZYAXYCSFX-XHNCKOQMSA-N	155.241	0.757	0	50	ACAA	
CNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239377493	OALXKHBKMNLMQQ-RULNZFCNSA-N	195.218	0.255	0	50	ACAA	
Fc1cnc(Cl)n2cnnc12	253495942	WZWNRXNBVVIZLN-UHFFFAOYSA-N	172.550	0.917	0	50	ACAA	
C[C@@]12O[C@]3(O)[C@H]4[C@@H]1[C@@H]1[C@@H]5C[C@@H]([C@H]14)[C@@H]3[C@@H]52	253591223	PENAUTLHAQSFJP-NWRDUWNISA-N	190.242	0.852	0	50	ACAA	
Cc1nc(N)n(CC(F)(F)F)n1	306248539	HBUPJIMYFYDVNB-UHFFFAOYSA-N	180.133	0.731	0	50	ACAA	
NCc1cnn2c1OCC(F)(F)C2	521396064	PXLNMHZJAAPSGH-UHFFFAOYSA-N	189.165	0.370	0	50	ACAA	
CN1CCN=C1[C@H]1CC[C@H](N)CC1	757122837	KOGQORFAHXQWHP-KYZUINATSA-N	181.283	0.848	0	50	ACAA	
NC[C@H]1CCc2nc(C(=O)O)cn2C1	1875330938	IXMDGRIAMQBXIW-ZCFIWIBFSA-N	195.222	0.102	0	50	ACAA	
CC(C)C(C(=O)O)C(=O)O	394950	DQEUFPARIOFOAI-UHFFFAOYSA-N	146.142	0.428	0	50	ACAA	in-vitro
NCCCCCC(=O)O	1529425	SLXKOJJOQWFEFD-UHFFFAOYSA-N	131.175	0.590	0	50	ACAA	fda
Nc1ccc2ncnn2c1	1705760	BGVGAKUIJCKCEN-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
CC(C)(C)P(=O)(O)O	1756473	OGDSVONAYZTTDA-UHFFFAOYSA-N	138.103	0.963	0	50	ACAA	in-vitro
CCCn1ccnc1CN	4244051	OMHPFEWBBUELID-UHFFFAOYSA-N	139.202	0.752	0	50	ACAA	in-vitro
CCCCCC[C@H](O)[C@@H](N)C(=O)O	4782845	ICWOFXKZEXYLQJ-JGVFFNPUSA-N	189.255	0.730	0	50	ACAA	biogenic,in-vitro
COc1ccc(NN)cc1OC	5733722	SMLQYLWIEBFFKG-UHFFFAOYSA-N	168.196	0.989	0	50	ACAA	in-vitro
O=C(O)C1=NN=C(c2ccco2)C1	6732072	PYRZWMOLTNDHGC-UHFFFAOYSA-N	178.147	0.913	0	50	ACAA	
N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1CO	12953470	QGMMKSUHQMVLRO-OSMVPFSASA-N	141.214	0.352	0	50	ACAA	
CCNCc1nnc(C)o1	19737053	DVNTVYHOUDUBKR-UHFFFAOYSA-N	141.174	0.488	0	50	ACAA	in-vitro
CC(C)[C@@H]1CNCCN1	22000562	HBCSNWKQNPKIHK-ZETCQYMHSA-N	128.219	0.204	0	50	ACAA	in-vitro
COc1ccnc2c1CCC(=O)N2	35270578	NCIFEDWUPPJNEZ-UHFFFAOYSA-N	178.191	0.975	0	50	ACAA	
CN[C@@H]1COC[C@H]1N1CCCC1	40447847	PRWDZAOFJLOZAC-RKDXNWHRSA-N	170.256	0.069	0	50	ACAA	
CCOc1cnc(N)cn1	40448358	NFENSUDOADHXHX-UHFFFAOYSA-N	139.158	0.458	0	50	ACAA	in-vitro
CCn1nc(Br)[nH]c1=O	49584945	DPNFETVBWMNYHR-UHFFFAOYSA-N	192.016	0.354	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCCN(N)C1	95496175	JMOARFHFBWNPLA-SSDOTTSWSA-N	172.228	0.135	0	50	ACAA	in-vitro
O=c1cccc2n1CCCN2	100022882	CYRXXOKSUGGUPM-UHFFFAOYSA-N	150.181	0.664	0	50	ACAA	in-vitro
N[C@]1(C2CC2)CCOC1	162174019	GZINBEIPEVMYOJ-SSDOTTSWSA-N	127.187	0.514	0	50	ACAA	
CC(=O)Nc1nnco1	166854337	GQPBHJTXIRTTGN-UHFFFAOYSA-N	127.103	0.028	0	50	ACAA	
Cc1ccccc1B(O)OCCCO	169745401	ADKZYUBDBMXGLZ-UHFFFAOYSA-N	194.039	0.082	0	50	ACAA	
O=C1O[C@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)O	197183159	HAQPSNHNVBEWRO-PZRMXXKTSA-N	182.175	0.269	0	50	ACAA	
C[C@@H]1C[C@@H](C)[C@H](C(=O)O)O1	216711803	ITNAUSJWXSLGGE-HSUXUTPPSA-N	144.170	0.885	0	50	ACAA	in-vitro
O[C@@H]1[C@@H]2CCO[C@H]2C12CCC2	238853931	LRQQASQAUCLTNF-XLPZGREQSA-N	154.209	0.936	0	50	ACAA	in-vitro
OC1(C[C@H]2CO2)CCOCC1	536948650	KLRMJNVQRFMHEJ-ZETCQYMHSA-N	158.197	0.317	0	50	ACAA	
CC[C@]1(C(=O)OC)O[C@]1(C)COC	669384469	WMWUTBNYNXTOFY-RKDXNWHRSA-N	188.223	0.744	0	50	ACAA	
N[C@H](C1CCC1)C1(O)CCOCC1	958528596	WDZJEYBENQRXMG-SECBINFHSA-N	185.267	0.655	0	50	ACAA	
N[C@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1	1857699837	ZUFVOLHONABSTA-LPEHRKFASA-N	182.267	0.197	0	50	ACAA	
Cc1nc2n(n1)C[C@H](O)CS2	275050	DPAYLXMDZVRDOT-YFKPBYRVSA-N	171.225	0.053	0	50	ACAA	
NS(=O)(=O)c1ccccc1	330150	KHBQMWCZKVMBLN-UHFFFAOYSA-N	157.194	0.334	0	50	ACAA	in-vivo
COC(=O)[C@@H]1CCCC[C@@H]1O	399106	IAJQZEQYGUQTQS-RQJHMYQMSA-N	158.197	0.711	0	50	ACAA	
Oc1cncc(F)c1	2384047	IUFLFKASIHPKNZ-UHFFFAOYSA-N	113.091	0.926	0	50	ACAA	in-vitro
Cc1cccc(CCN)n1	4202821	CDTHKXWPZVCHBX-UHFFFAOYSA-N	136.198	0.891	0	50	ACAA	in-vitro
NNc1nnc(NN)c2ccccc12	4474539	VQKLRVZQQYVIJW-UHFFFAOYSA-N	190.210	0.201	0	50	ACAA	world
CCCN1C[C@@H](C(=O)O)CC1=O	5246819	WTCXUEZECUORFV-LURJTMIESA-N	171.196	0.330	0	50	ACAA	in-vitro
c1nc2c([nH]1)CNCC2	5954995	URMVFILWXLQJIP-UHFFFAOYSA-N	123.159	0.055	0	50	ACAA	biogenic,in-vitro
Cc1ccc2[nH]/c(=N/CCO)[nH]c2c1	6065943	INPABJKRULYZFC-UHFFFAOYSA-N	191.234	0.697	0	50	ACAA	in-vitro
COC(=O)c1cc(O)c(OC)c(O)c1	14775842	SUGIJIFASYORQN-UHFFFAOYSA-N	198.174	0.893	0	50	ACAA	biogenic,in-vitro
Nc1ccc(F)cc1CO	20446529	ZRAZJGBWNZUSGQ-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	in-vitro
OCC[C@H]1CNCCN1CC1CC1	22917412	NXHYTVUPOMUDNV-JTQLQIEISA-N	184.283	0.053	0	50	ACAA	in-vitro
CC1(C)O[C@H]2C(=O)C[C@H](CO)[C@H]2O1	38220715	ZLZGVUUQABCZTH-NJUXHZRNSA-N	186.207	0.088	0	50	ACAA	
O=C(O)C[C@H]1CC[C@@H](O)C1	88189711	IKGUMJUGKJCELW-NTSWFWBYSA-N	144.170	0.622	0	50	ACAA	in-vitro
CC(C)c1nnc2n1CCNCC2	95762357	WJRLHQFGRRXEEQ-UHFFFAOYSA-N	180.255	0.547	0	50	ACAA	
NC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2O	116352722	KAUMSDCJVYEECC-SUTARQCQSA-N	167.252	0.885	0	50	ACAA	
CCOC(=O)C[C@@H]1CCCCNC1=O	141341127	LYSBJVLSMUGAAP-QMMMGPOBSA-N	199.250	0.856	0	50	ACAA	in-vitro
c1cc(C2CNC2)on1	221460414	UYJGPKFTXRSGCR-UHFFFAOYSA-N	124.143	0.361	0	50	ACAA	
O=C1C[C@]2(CCCNCC2)CN1	238650106	XAZDNUBVYZUXAS-SECBINFHSA-N	168.240	0.266	0	50	ACAA	
O=C1N[C@@H]2C3CCC(CC3)[C@@H]12	238661361	MIDMNEYYOFWETB-DWYQZRHDSA-N	151.209	0.921	0	50	ACAA	
NC1CCC2(CC1)CS(=O)(=O)C2	521400359	HNJXEQWUKXXVHL-UHFFFAOYSA-N	189.280	0.303	0	50	ACAA	
C1CN([C@H]2[C@H]3CC[C@H]2NC3)CCO1	601012600	RURHYKMLWOEUIE-AEJSXWLSSA-N	182.267	0.069	0	50	ACAA	
Cc1cc(CO)n(C)n1	158736	GUJDKMVLHCJODO-UHFFFAOYSA-N	126.159	0.221	0	50	ACAA	
Cc1nn(C)c(C)c1N	159651	SSDGMKHZMNTWLS-UHFFFAOYSA-N	125.175	0.619	0	50	ACAA	in-vitro
c1nc2ncn3c(c-2n1)SCC3	484782	QFQOLWTWOIADAW-UHFFFAOYSA-N	178.220	0.884	0	50	ACAA	
CCOC(=O)[C@@H]1CSCCC1=O	1751513	FXADJIANKOBZGT-ZCFIWIBFSA-N	188.248	0.872	0	50	ACAA	in-vitro
CNC(=O)c1ccc2c(c1)CCO2	4362168	JUHNCYYASNITKR-UHFFFAOYSA-N	177.203	0.981	0	50	ACAA	
C[C@H](O)Cc1nnc(S)n1C	5880920	PWHTUWSGRQLQQZ-BYPYZUCNSA-N	173.241	0.027	0	50	ACAA	
Cc1ccc(NN)nn1	11567889	FIEDFVRFAQARPW-UHFFFAOYSA-N	124.147	0.071	0	50	ACAA	in-vitro
O=C(O)CCN1C[C@H]2CC[C@@H]1C2	14806615	LHRODJLGQBVMHT-JGVFFNPUSA-N	169.224	0.945	0	50	ACAA	
COC(=O)/C=C(\C)OC	17328156	RJSHZZLJYZOHRU-SNAWJCMRSA-N	130.143	0.710	0	50	ACAA	in-vitro
CCNCC(=O)NCc1ccccc1	20302331	MLEMOUGXMHMXDO-UHFFFAOYSA-N	192.262	0.912	0	50	ACAA	
O=C(O)CCNc1cn2c(n1)CCC2	22341819	JUFKPPPNKGLYSN-UHFFFAOYSA-N	195.222	0.716	0	50	ACAA	
CC(=O)Nc1c[n+](C(C)C)no1	22861429	FCCKOSKYTIDTLE-UHFFFAOYSA-O	170.192	0.501	0	50	ACAA	in-vitro
S=C(S)[C@@H]1CCCN1	25539393	NOQMBGVHFWMDIE-BYPYZUCNSA-N	147.268	0.996	0	50	ACAA	
CCOc1coc(CO)cc1=O	36262600	IGQJZCCHSGBOIM-UHFFFAOYSA-N	170.164	0.531	0	50	ACAA	
COC(=O)CCNC1CC1	36667787	IXRSFGOAMNXZBZ-UHFFFAOYSA-N	143.186	0.302	0	50	ACAA	in-vitro
C[C@H]1CCNCC[C@@H]1O	76572455	JKGYQDRFCVQWHQ-BQBZGAKWSA-N	129.203	0.367	0	50	ACAA	
NC1([C@H]2CCOC2)CC1	78725174	XFQJUQLTALCDAR-LURJTMIESA-N	127.187	0.514	0	50	ACAA	in-vitro
C1CNC[C@]2(C1)CCCO2	82046508	BLXRCCOYFVHFFD-QMMMGPOBSA-N	141.214	0.919	0	50	ACAA	in-vitro
COC(=O)C1[C@H]2CC=CC[C@H]1C2CO	101053673	SGXPFAIYPXAEHX-DKEVHCRPSA-N	196.246	0.980	0	50	ACAA	
CC1(C)NCC[C@@H]1N1CCC[C@H](O)C1	205361226	IWPLPUHCKYAKQK-UWVGGRQHSA-N	198.310	0.584	0	50	ACAA	
N[C@@H]1CCOC12CCOCC2	258532643	NMFRMNKEXSSNMX-SSDOTTSWSA-N	157.213	0.283	0	50	ACAA	
O=[N+]([O-])C=C(O)O	409415875	JYBHFYDCFKFPOC-UHFFFAOYSA-N	105.049	0.178	0	50	ACAA	
CC1(C)C[C@@H](CCN)C(=O)N1	1536220512	UDWZGWBFRDTHHQ-ZCFIWIBFSA-N	156.229	0.250	0	50	ACAA	
C=CC(=O)N[C@H](C)Cc1cnccn1	1776007282	NVMNBEDYIVMUPQ-MRVPVSSYSA-N	191.234	0.710	0	50	ACAA	
O=C(c1cccnc1)N1CCNCC1	251609	VYSFCBZMPSKWOF-UHFFFAOYSA-N	191.234	0.127	0	50	ACAA	in-vitro
ONC[C@H](O)c1ccccc1	397119	ADOHGXMPZRFXSW-QMMMGPOBSA-N	153.181	0.699	0	50	ACAA	
CC(C)[C@@H](C(=O)O)N(C)C	402067	APGLTERDKORUHK-LURJTMIESA-N	145.202	0.657	0	50	ACAA	biogenic,in-vitro
[O-][n+]1c[nH]c2ccccc21	406366	YCRFRHIZRKQEAG-UHFFFAOYSA-N	134.138	0.801	0	50	ACAA	
CSCC(=N)N	1439401	IPXQJGJVWOCNPS-UHFFFAOYSA-N	104.178	0.285	0	50	ACAA	in-vitro
CC1(C)OC(=O)CC(=O)O1	1697324	GXHFUVWIGNLZSC-UHFFFAOYSA-N	144.126	0.213	0	50	ACAA	in-vitro
COC(=O)c1cc(C=O)c[nH]1	2577863	MIBDQVZPRVDXQP-UHFFFAOYSA-N	153.137	0.614	0	50	ACAA	in-vitro
CNNC(=N)c1ccccc1	3122966	JSCGQDBHQIGLDY-UHFFFAOYSA-N	149.197	0.736	0	50	ACAA	
CC(C)(C)NC(=O)C1CCNCC1	4298669	RVLXBOPJKYOSKH-UHFFFAOYSA-N	184.283	0.901	0	50	ACAA	in-vitro
CCCCC[C@@H](O)[C@H](O)CO	4521749	QSQGNBGEHSFMAA-HTQZYQBOSA-N	162.229	0.281	0	50	ACAA	biogenic,in-vitro
COc1ncnc2[nH]cnc12	4692471	GOILPRCCOREWQE-UHFFFAOYSA-N	150.141	0.362	0	50	ACAA	biogenic,in-vitro
O=c1cc[nH]c2[nH]ccc12	12956316	IXIGMDXJXKDZOF-UHFFFAOYSA-N	134.138	0.856	0	50	ACAA	in-vitro
CCN(CCCN)C(C)=O	36379577	RPLYQULNDJPCKO-UHFFFAOYSA-N	144.218	0.204	0	50	ACAA	
CCN(C)C(C)=O	39633639	MGDNHIJGIWHQBL-UHFFFAOYSA-N	101.149	0.485	0	50	ACAA	
CCN1CCCNC1=O	49584946	DBSPZYVXETVRMN-UHFFFAOYSA-N	128.175	0.422	0	50	ACAA	in-vitro
CCOC(=O)c1noc(CC)n1	64034257	AWXGONDMMURUGN-UHFFFAOYSA-N	170.168	0.809	0	50	ACAA	
C[C@H]1COC[C@H]1CO	66054519	QPINGVLALQINHU-NTSWFWBYSA-N	116.160	0.261	0	50	ACAA	in-vitro
C[C@H]1COC[C@@]1(C)O	97759103	WKNCNSVFSAEVAQ-NTSWFWBYSA-N	116.160	0.404	0	50	ACAA	
O=c1[nH]c2ccsc2[nH]1	108280944	TWLVBDIMPJJOPK-UHFFFAOYSA-N	140.167	0.918	0	50	ACAA	
CN1C(=O)c2ccccc2[C@@H]1C(=O)O	140426242	BIVMTTSSHHVTTD-MRVPVSSYSA-N	191.186	0.898	0	50	ACAA	
CCOC(=O)[C@@]1(C)CCC(=O)NC1	144647666	AWFGBBVOEIEJFQ-VIFPVBQESA-N	185.223	0.466	0	50	ACAA	in-vitro
C=CC(=O)N[C@@H]1C[C@H]2CC[C@H]1O2	250510202	AQIFXXPVNJXEGK-BWZBUEFSSA-N	167.208	0.609	0	50	ACAA	
CN(C)[C@H]1CC[C@H]1CO	306260516	KGABGPOKOTZYBM-BQBZGAKWSA-N	129.203	0.319	0	50	ACAA	
COc1ncnc(C(=O)O)c1F	306708799	TZVXLXQBWRZBHT-UHFFFAOYSA-N	172.115	0.323	0	50	ACAA	
NC(=O)c1scc2c1OCCO2	536956959	BNFQVLLKRHKKKB-UHFFFAOYSA-N	185.204	0.618	0	50	ACAA	
NC(=O)c1ccc(C2CC2)nc1O	584633162	YIBJQQISTVBVPP-UHFFFAOYSA-N	178.191	0.764	0	50	ACAA	
CC(C)(C)c1cc2[nH]c(=O)ncn2n1	675050751	SOQLLXQXDBRVQP-UHFFFAOYSA-N	192.222	0.715	0	50	ACAA	
COc1cc(N)nc(OC)n1	49152	LNTJJKHTAZFVJJ-UHFFFAOYSA-N	155.157	0.076	0	50	ACAA	in-vitro
O=C(O)CNC(=O)/C=C/c1ccco1	155102	XJVSWKBQMAOKAX-ONEGZZNKSA-N	195.174	0.494	0	50	ACAA	in-vitro
COC1=NS(=O)(=O)c2ccccc21	175443	LGFRHWQFYVQIFJ-UHFFFAOYSA-N	197.215	0.782	0	50	ACAA	in-vitro
C=C[n+]1ccn(C)c1	1705336	VPNMTSAIINVZTK-UHFFFAOYSA-N	109.152	0.413	0	50	ACAA	
C=CS(=O)(=O)CC	1731676	BJEWLOAZFAGNPE-UHFFFAOYSA-N	120.173	0.565	0	50	ACAA	in-vitro
C[C@@H](CN1CCOCC1)C(=O)O	2379806	OGBNXJIZUXXODH-ZETCQYMHSA-N	173.212	0.039	0	50	ACAA	in-vitro
CC(F)(F)C(=O)O	2506705	PMWGIVRHUIAIII-UHFFFAOYSA-N	110.059	0.726	0	50	ACAA	in-vitro
O=C(O)C1CCC(O)CC1	8383223	HCFRWBBJISAZNK-UHFFFAOYSA-N	144.170	0.622	0	50	ACAA	endogenous,in-man
Cc1ccccc1CNN	19171889	IXRQTCDPQZMNSN-UHFFFAOYSA-N	136.198	0.958	0	50	ACAA	in-vitro
COc1cc(C)ncn1	19872635	GGFJPYWUQCOYLQ-UHFFFAOYSA-N	124.143	0.794	0	50	ACAA	
NCc1ccc(C(=O)N2CCC2)cc1	20284039	BEHJTKLUXOJBTH-UHFFFAOYSA-N	190.246	0.991	0	50	ACAA	
OCc1ncco1	34364486	IEHJKGRLVGZCMX-UHFFFAOYSA-N	99.089	0.167	0	50	ACAA	
O=C(O)[C@@H]1CCCc2cncn21	40448489	LOVGNZYDLJDVNB-ZETCQYMHSA-N	166.180	0.845	0	50	ACAA	
COC(=O)Cn1nc(C)nc1C	41042366	ZGSQCSZBQPRGPY-UHFFFAOYSA-N	169.184	0.068	0	50	ACAA	
c1nnc2n1CCC2	42384369	BRXYDRIZVHRXCQ-UHFFFAOYSA-N	109.132	0.224	0	50	ACAA	
N=C(c1ncc[nH]1)c1ncc[nH]1	85210662	VIQUAPUEGBDMKH-UHFFFAOYSA-N	161.168	0.549	0	50	ACAA	
CC(=O)Nc1c[nH]c(C(=O)O)c1	95933576	HWOPQOGMJNRCEW-UHFFFAOYSA-N	168.152	0.671	0	50	ACAA	
CCOC(=O)[C@@H](F)C(=O)CC	100004052	ODPHSEIVAPWGAZ-LURJTMIESA-N	162.160	0.867	0	50	ACAA	in-vitro
C[C@](O)(C(=O)O)[C@@H](N)c1ccccc1	139193410	KWMUZGYBMJUQMI-WCBMZHEXSA-N	195.218	0.522	0	50	ACAA	
Nc1ccc(C2CCOCC2)nn1	146459781	DJPYUGXYKUNUMJ-UHFFFAOYSA-N	179.223	0.953	0	50	ACAA	
COC(=O)c1cc(C=O)[nH]c1C	215975925	SFNBEVLWXLNEGZ-UHFFFAOYSA-N	167.164	0.922	0	50	ACAA	
COC(=O)c1ccnnc1Cl	258034845	PKIMAXODJIADSE-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	
O=C(O)[C@H]1CCNC2(CC2)C1	258592574	UDUYRQLZCRFSIA-LURJTMIESA-N	155.197	0.603	0	50	ACAA	
CS(=O)(=O)N1[C@H]2CCC[C@@H]21	536951135	PNGBNICGOGXNHF-WDSKDSINSA-N	161.226	0.183	0	50	ACAA	
CC[C@H](C)[C@H](O)C(=O)Nc1cn[nH]c1	677920152	BGJSVJGCPXGXDX-XPUUQOCRSA-N	197.238	0.755	0	50	ACAA	
NC1CC2(CC[C@@H]2O)C1	688161046	OUAYHRAFRHTWGZ-HUDPQJTASA-N	127.187	0.249	0	50	ACAA	
NS(=O)(=O)c1ccccc1F	155614	WFLBWYLZCQOPCA-UHFFFAOYSA-N	175.184	0.473	0	50	ACAA	in-vitro
CC(C)[C@@]1(C)NC(=O)NC1=O	399379	BAKQVZVFJQFLPG-SSDOTTSWSA-N	156.185	0.241	0	50	ACAA	in-vitro
COC(=O)CCC(C)=O	1615347	UAGJVSRUFNSIHR-UHFFFAOYSA-N	130.143	0.529	0	50	ACAA	endogenous,in-man
c1nc([C@@H]2CCNC2)c[nH]1	4626815	YQRQZXURFZZPAX-ZCFIWIBFSA-N	137.186	0.487	0	50	ACAA	in-vitro
O[C@H]1C=CC=C(Br)[C@H]1O	4978561	KLPGXZKAVBGFGF-NTSWFWBYSA-N	191.024	0.557	0	50	ACAA	in-man
CNCC(=O)NC1CCCCC1	19513596	KBBYYWYDZXAMOK-UHFFFAOYSA-N	170.256	0.655	0	50	ACAA	
COC(=O)[C@H]1CSC(C)(C)N1	31938959	AMHPVDWIPMNOSV-RXMQYKEDSA-N	175.253	0.601	0	50	ACAA	
CCOC(=O)[C@]12C[C@H]1C(C)(C)OC2=O	33359747	XVIFTIQOLKZNCR-WKEGUHRASA-N	198.218	0.891	0	50	ACAA	
CC(C)[C@H](N)C(C)(C)O	39434535	HPSNEEWVFSIINY-LURJTMIESA-N	131.219	0.741	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](C)CO	43614027	SLKZIPLLOLLLPQ-YFKPBYRVSA-N	132.159	0.178	0	50	ACAA	
NC(=O)c1ncc(Cl)nc1Cl	62726786	UFKLYKVKEHHZRT-UHFFFAOYSA-N	192.005	0.882	0	50	ACAA	in-vitro
CC1(NC(=O)OC(C)(C)C)CNC1	72267038	BFHSUIWEPMCBQR-UHFFFAOYSA-N	186.255	0.873	0	50	ACAA	in-vitro
CC(=O)c1ccon1	75629640	SKISYMYDQIWNBM-UHFFFAOYSA-N	111.100	0.877	0	50	ACAA	
CCOC(=O)CO[C@H]1CCCNC1	86005662	IGNMURXXCRPMJM-QMMMGPOBSA-N	187.239	0.318	0	50	ACAA	
OCc1cnc(-c2ccncc2)[nH]1	91696211	NAMTWSYTDRLNLJ-UHFFFAOYSA-N	175.191	0.964	0	50	ACAA	
C[C@@H]1CCCC[C@]1(O)CO	132807299	DJFFQUJMGMVNIW-SFYZADRCSA-N	144.214	0.920	0	50	ACAA	
COC(=O)[C@@H]1CCN[C@@H]1C(C)C	139092899	FVMWZFYLHQWVAQ-HTQZYQBOSA-N	171.240	0.794	0	50	ACAA	
C[C@H]1CC[C@H](CN)NC1	144052111	IYYBNLPPLIPEOM-NKWVEPMBSA-N	128.219	0.333	0	50	ACAA	
CC(C)C[C@H](C)NC(=O)C(=O)O	170596126	XQUVLZLTZPFJMB-LURJTMIESA-N	173.212	0.622	0	50	ACAA	
C[C@H](CO)[C@H](C)N(C)C	228752112	GWELZUUMALVQSO-RQJHMYQMSA-N	131.219	0.565	0	50	ACAA	
O[C@@H]1CCN([C@@H]2CC[C@H]3CNC[C@@H]32)C1	585672774	ASGHGNPFSGZYME-ZRUFSTJUSA-N	196.294	0.051	0	50	ACAA	
C=CC(=O)N[C@@]1(COC)CCOC1	888098052	AYOVETDQILAROP-SECBINFHSA-N	185.223	0.094	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@H]1C(F)F	952878868	DUULNHMIFWCIRN-UHNVWZDZSA-N	161.151	0.942	0	50	ACAA	
CC[C@@H](N)[C@]1(O)CCOC1(C)C	958528447	SKCSDQQHBUCGDZ-VXNVDRBHSA-N	173.256	0.654	0	50	ACAA	
CC(=O)N1CCO[C@@H]2C[C@H](CO)C[C@@H]21	1857724754	BISFNTPQWMVYJT-KXUCPTDWSA-N	199.250	0.005	0	50	ACAA	
CS(=O)(=O)[C@H]1CNC2(CCC2)C1	1857782974	GQRBTMBIYCEPIY-SSDOTTSWSA-N	189.280	0.316	0	50	ACAA	
O=c1c2ccccc2nc2n1CCO2	135602	QBEBJBXQJGORQQ-UHFFFAOYSA-N	188.186	0.789	0	50	ACAA	biogenic,in-vitro
OCCSCCSCCO	2140921	PDHFSBXFZGYBIP-UHFFFAOYSA-N	182.310	0.437	0	50	ACAA	in-vitro
CC[n+]1ccn(C)c1C	2506534	IRGDPGYNHSIIJJ-UHFFFAOYSA-N	125.195	0.641	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@@H](Cc2ccco2)CN1	4241546	LFMONIVZGAORJX-APPZFPTMSA-N	195.218	0.885	0	50	ACAA	
CCOC(=O)c1n[nH]cc1N	17946019	JLIFAQGFWIYWDA-UHFFFAOYSA-N	155.157	0.169	0	50	ACAA	in-vitro
Nc1cnc2cn[nH]c2c1	18561953	KCUZNYUHNCZAMW-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
C[C@H]1CCCCN1C(=O)C(=O)O	19092848	DUGBUYIJTAXGAQ-LURJTMIESA-N	171.196	0.472	0	50	ACAA	in-vitro
CC(C)(CO)N1CCCC1	19092980	NRXIXDFFYWZZNL-UHFFFAOYSA-N	143.230	0.853	0	50	ACAA	in-vitro
O=C1NC2(CC2)CO1	34638608	IWIVYPHBVQZLKM-UHFFFAOYSA-N	113.116	0.259	0	50	ACAA	
CC1(C)CC(=O)[C@@H](O)C1	39242539	YIZXMQAADXVDOO-YFKPBYRVSA-N	128.171	0.736	0	50	ACAA	
CCc1ccc(=O)[nH]c1	44120542	ORMQFHJGBAPKHK-UHFFFAOYSA-N	123.155	0.937	0	50	ACAA	in-vitro
CNC[C@@H]1CCN(C)C1(C)C	67425178	WZIIYQYDVDZSFI-QMMMGPOBSA-N	156.273	0.936	0	50	ACAA	in-vitro
CCn1nc(Cl)nc1OC	67425287	VELPBSAKABINMO-UHFFFAOYSA-N	161.592	0.960	0	50	ACAA	in-vitro
NCC1C[C@@H]2CC[C@H](C1)O2	104641834	YNTJGZBUFFVLPV-IEESLHIDSA-N	141.214	0.903	0	50	ACAA	in-vitro
C[Si](C)(C)CN	169877467	YVWPNDBYAAEZBF-UHFFFAOYSA-N	103.241	0.823	0	50	ACAA	in-vitro
CC[C@H]1CNC(=O)[C@H](C(=O)O)C1	521400654	OHCQFAJUOGVCMO-PHDIDXHHSA-N	171.196	0.233	0	50	ACAA	
CN(C)c1cc(N)c(N)cn1	669382648	JEALLJIOROOBHA-UHFFFAOYSA-N	152.201	0.312	0	50	ACAA	
C=CC(=O)N1CCCC[C@H]1CC(N)=O	848978895	ALKBRTQRRUAMJS-QMMMGPOBSA-N	196.250	0.429	0	50	ACAA	
COC[C@H](N)c1cccc(C(=N)N)c1	1775990680	YXJKRHAENINUGE-VIFPVBQESA-N	193.250	0.617	0	50	ACAA	
C1CN[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2N1	1857781419	QLSCHMHOXQDMHT-JQCXWYLXSA-N	152.241	0.489	0	50	ACAA	
O[C@]12CCCC[C@H]1CNCC2	201442	JCCPJOSXNCXEPE-IUCAKERBSA-N	155.241	0.901	0	50	ACAA	biogenic,in-vitro
COc1ccc(CO)cc1O	395646	WHKRHBLAJFYZKF-UHFFFAOYSA-N	154.165	0.893	0	50	ACAA	biogenic,in-vitro
O=CN1CCCC1	1675320	AGRIQBHIKABLPJ-UHFFFAOYSA-N	99.133	0.239	0	50	ACAA	endogenous,in-man
N[C@@H]1C=CCC[C@@H]1C(=O)O	2526822	CIXNUOPCFXQTTK-NTSWFWBYSA-N	141.170	0.365	0	50	ACAA	
O=C(O)Cn1ccc(C(F)(F)F)n1	2537058	GTIGZYNSHOYHSP-UHFFFAOYSA-N	194.112	0.987	0	50	ACAA	in-vitro
CP(C)(=O)O	4720640	GOJNABIZVJCYFL-UHFFFAOYSA-N	94.050	0.516	0	50	ACAA	in-vitro
COCc1cc(C)nc(N)n1	6522054	DKOIHIKBGZYRTN-UHFFFAOYSA-N	153.185	0.514	0	50	ACAA	
CCN1CCC(CO)CC1	15635501	FLOQYJOORROJQU-UHFFFAOYSA-N	143.230	0.711	0	50	ACAA	in-vitro
C[C@H]1CN(C2CC2)CCN1	23319658	IQEDRJJKXCQPMH-ZETCQYMHSA-N	140.230	0.443	0	50	ACAA	
O=c1[nH]ccc2cccnc12	24601075	VTUQISVBYRDYAW-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
Cc1ccc2[nH]c(CN)nc2n1	26460093	PCQHDMMVOOBIHK-UHFFFAOYSA-N	162.196	0.725	0	50	ACAA	
CCOC(=O)c1nc(CC)no1	34425932	BHPIMJOELWDAGZ-UHFFFAOYSA-N	170.168	0.809	0	50	ACAA	in-vitro
CCOC(=O)C1(N)CCOCC1	37459832	XYMJJESBEUZDJM-UHFFFAOYSA-N	173.212	0.057	0	50	ACAA	in-vitro
O=C1NCc2ccnc(Cl)c21	38338495	QKFIPKNZESNEQL-UHFFFAOYSA-N	168.583	0.978	0	50	ACAA	in-vitro
COC(=O)[C@H]1CNC[C@H](C)C1	39088041	HJPYJRXRHXOATI-RNFRBKRXSA-N	157.213	0.405	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)C(F)(F)F	43464573	CLPSWBHEWJZMBS-GSVOUGTGSA-N	171.118	0.439	0	50	ACAA	in-vitro
COC(=O)C[C@H]1C[C@@H](N)C1(C)C	141354999	KAGAVYWDCRKZEB-RNFRBKRXSA-N	171.240	0.923	0	50	ACAA	
COCCN(C#N)CCOC	168173625	YTXQYCOAMDGHLU-UHFFFAOYSA-N	158.201	0.062	0	50	ACAA	
CN1C(=O)OC[C@H]2CNC[C@]21C	407947237	SHMXROIFTRKJON-HTRCEHHLSA-N	170.212	0.047	0	50	ACAA	
NC(=O)c1ncc2ccccc2c1N	1875378862	GYLGTGSJLRHHNT-UHFFFAOYSA-N	187.202	0.916	0	50	ACAA	
Cc1nc(N)nc2c1CCO2	392443	UBDYETITXMKBCP-UHFFFAOYSA-N	151.169	0.302	0	50	ACAA	in-vitro
CO[C@@H](C(N)=O)c1ccccc1	402158	KZHUULABPNPTEO-MRVPVSSYSA-N	165.192	0.859	0	50	ACAA	
CN1C(=O)c2ccccc2S1(=O)=O	1671133	DDIIAJRLFATEEE-UHFFFAOYSA-N	197.215	0.461	0	50	ACAA	
Cc1cc(=O)c(C(=O)O)c(C)[nH]1	1735239	SXBRRFLLEOHXIO-UHFFFAOYSA-N	167.164	0.690	0	50	ACAA	
NNC(=S)Nc1cccc(F)c1	2168521	HLLFMTUWRLDCPF-UHFFFAOYSA-N	185.227	0.986	0	50	ACAA	in-vitro
Oc1cccnc1F	2526745	UEQRKEWMEMJXQO-UHFFFAOYSA-N	113.091	0.926	0	50	ACAA	in-vitro
Cc1nsc(N)c1C(=O)O	3349006	AQBUEVXOULPURO-UHFFFAOYSA-N	158.182	0.732	0	50	ACAA	
NNc1nc(Cl)nc2[nH]cnc12	4411049	QCFNQRYMMJROEN-UHFFFAOYSA-N	184.590	0.292	0	50	ACAA	
CCN1CC[C@@H](O)C1	5020049	IDBNECMSCRAUNU-ZCFIWIBFSA-N	115.176	0.073	0	50	ACAA	in-vitro
N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2	12405108	FCYFJGGJCJDCPB-JRTVQGFMSA-N	153.181	0.220	0	50	ACAA	
CCn1cc(CNCCOC)cn1	19089159	LHQXRLQFAAWQHE-UHFFFAOYSA-N	183.255	0.639	0	50	ACAA	in-vitro
CCN1CCN(CCCCN)CC1	19272633	PZNAFVVVYJUKGS-UHFFFAOYSA-N	185.315	0.363	0	50	ACAA	in-vitro
Nc1ccc(Cl)c(N)n1	19911452	HPVYWXNJJYONCT-UHFFFAOYSA-N	143.577	0.899	0	50	ACAA	in-vitro
Nc1cc(O)nc2ccnn12	34492912	QSGSNGVHVWEZRN-UHFFFAOYSA-N	150.141	0.017	0	50	ACAA	
CSC1=NCCN1C	38759321	PTFFWCHVBDAOMF-UHFFFAOYSA-N	130.216	0.651	0	50	ACAA	
CN[C@@H]1CCC[C@@H](O)C1	38889579	HQAAWQKUJZFQLK-RNFRBKRXSA-N	129.203	0.509	0	50	ACAA	in-vitro
CONC(=O)c1ccc(O)cc1	70268151	BETQLPKYZPVSDI-UHFFFAOYSA-N	167.164	0.683	0	50	ACAA	
CN(C)C(=O)N1CCC[C@H](N)C1	78677380	ZSKQKQLNOZOOFP-ZETCQYMHSA-N	171.244	0.091	0	50	ACAA	in-vitro
CC1=NNC(=O)[C@@H]1C	100018769	PRCIXKQBKWRGMA-GSVOUGTGSA-N	112.132	0.128	0	50	ACAA	in-vitro
Cc1oc(CN)cc1C(=O)O	170598532	ZIVCKCXORLVWLW-UHFFFAOYSA-N	155.153	0.745	0	50	ACAA	
OC[C@@H]1CNC[C@H]1C1CC1	215096381	CJADNGHRHZCOSY-YUMQZZPRSA-N	141.214	0.224	0	50	ACAA	
C=CC(=O)N[C@@H]1CCO[C@@H](C)C1	235604629	MGLLTWCEAQXSTH-JGVFFNPUSA-N	169.224	0.856	0	50	ACAA	
O=C(O)[C@@H]1CC[C@@H]2CCN[C@H]2C1	238855481	SAMCFWIKVXNHLF-PRJMDXOYSA-N	169.224	0.849	0	50	ACAA	in-vitro
O[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1O	248070509	XZDKBXDSOIMBNM-JAJCVEGXSA-N	168.236	0.774	0	50	ACAA	in-vitro
OC[C@H]1CNCC12CCC2	409436380	ZOLALXNRBIEAFN-SSDOTTSWSA-N	141.214	0.368	0	50	ACAA	
C=CC(=O)NCCc1cncnc1	888098838	WKUXKVYKTPDBQD-UHFFFAOYSA-N	177.207	0.321	0	50	ACAA	
O=C(O)c1cnn2c1CC(F)(F)C2	1775955331	NNYXSBYYHKZVHW-UHFFFAOYSA-N	188.133	0.773	0	50	ACAA	
O=C(O)[C@@H]1[C@@H]2C[C@H]2[C@H]2C[C@H]21	1857778422	IIPVWAVONZUJBK-BIVRFLNRSA-N	138.166	0.973	0	50	ACAA	
O=C(O)CNC(=O)c1ccccc1F	43549	QPLHHPDONGSZNY-UHFFFAOYSA-N	197.165	0.640	0	50	ACAA	biogenic,in-vitro
CCN(CC)C(=N)N	394156	PDDWJLGBNYUCQO-UHFFFAOYSA-N	115.180	0.222	0	50	ACAA	in-vitro
NC(=O)c1cncc(F)c1	1596084	GCDSJMZGWCQCRU-UHFFFAOYSA-N	140.117	0.320	0	50	ACAA	in-vitro
NCCOc1ccccc1OCCN	2470960	HMAWLSAOFCZZJX-UHFFFAOYSA-N	196.250	0.362	0	50	ACAA	in-vitro
Nc1nnc([C@H]2CCCCN2)s1	2533977	IPNDDECEUVZBTN-RXMQYKEDSA-N	184.268	0.935	0	50	ACAA	in-vitro
CCn1cn[nH]c1=S	4218214	VYCYFQLHLFRVKW-UHFFFAOYSA-N	129.188	0.961	0	50	ACAA	in-vitro
C[C@@H]1CCC(=O)N1	4887188	YVIVRJLWYJGJTJ-SCSAIBSYSA-N	99.133	0.285	0	50	ACAA	in-vitro
COCCCC(=O)O	5997802	VRRCYIFZBSJBAT-UHFFFAOYSA-N	118.132	0.498	0	50	ACAA	biogenic,in-vitro
CCO[C@H](C)O[C@H](C)CO	6404068	VLECUSKDVHMJKF-RQJHMYQMSA-N	148.202	0.766	0	50	ACAA	
CC1CCN(CCO)CC1	10152100	DZWJRQPMTHONRZ-UHFFFAOYSA-N	143.230	0.711	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCN1CC1CC1	16082878	JZKXCORAHHXBTE-QMMMGPOBSA-N	169.224	0.945	0	50	ACAA	
Nc1cc2cn[nH]c2cn1	18551756	PWZLBDOEHAFAKW-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
CCCn1nccc1O	34371067	XLTQQPRPSWAPGS-UHFFFAOYSA-N	126.159	0.999	0	50	ACAA	
OC1CC2(CCNCC2)C1	38324775	PVJSBOUQBOTGEY-UHFFFAOYSA-N	141.214	0.511	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)c(N)c1OC	39084208	RWEQERJJDQFUDV-UHFFFAOYSA-N	196.206	0.646	0	50	ACAA	
COC(=O)[C@@H]1CNC[C@@H](C)C1	39088038	HJPYJRXRHXOATI-BQBZGAKWSA-N	157.213	0.405	0	50	ACAA	in-vitro
COC(=O)[C@]1(C)CCCNC1	59270611	QWGSXOQEGUGWMA-MRVPVSSYSA-N	157.213	0.549	0	50	ACAA	in-vitro
Cc1cnc(C(N)=O)c(N)c1	66323315	REXAHTHRDYOUDP-UHFFFAOYSA-N	151.169	0.071	0	50	ACAA	in-vitro
CC[C@@H](N)C(=N)O	71621754	HNNJFUDLLWOVKZ-GSVOUGTGSA-N	102.137	0.259	0	50	ACAA	in-vitro
O=C(O)Cc1ncc(F)cn1	72482110	RPPKSSZAMKKYFT-UHFFFAOYSA-N	156.116	0.243	0	50	ACAA	in-vitro
CN(C)CCCn1cc(N)cn1	114358693	WQDVJBJATWTUDE-UHFFFAOYSA-N	168.244	0.417	0	50	ACAA	
CC(=O)N1CCOC[C@H]1C(C)C	202904210	GUDGBSMGOXAIFV-VIFPVBQESA-N	171.240	0.890	0	50	ACAA	
Cc1cc(C=O)nnc1C	217407111	FZDHKDFMKAAUDF-UHFFFAOYSA-N	136.154	0.906	0	50	ACAA	
COC(=O)[C@]1(C)CC(F)(F)CN1	217908973	GQQDAIWFVWRWAV-LURJTMIESA-N	179.166	0.547	0	50	ACAA	
O=C1O[C@@H]2C=C[C@H](O)[C@@H]3CC=C[C@H]1[C@H]23	248011057	VTDYBGTVRNKWAL-RXKWGBCNSA-N	192.214	0.651	0	50	ACAA	
CO[C@@H](C)[C@@H](N)C(F)(F)F	306338105	IMIMULCFJQVQIX-IUYQGCFVSA-N	157.135	0.911	0	50	ACAA	
OC[C@@H]1CC2(CCOCC2)CO1	536957851	KQWUDUSVWMBMSZ-QMMMGPOBSA-N	172.224	0.564	0	50	ACAA	
NS(=O)(=O)C1(Cl)CCC1	685944695	QGWMKOUIGJSPHJ-UHFFFAOYSA-N	169.633	0.394	0	50	ACAA	
Cc1nc(C(=N)N)cs1	166456	SEHSTONTNZCNLJ-UHFFFAOYSA-N	141.199	0.736	0	50	ACAA	in-vitro
O=c1cccco1	1846601	ZPSJGADGUYYRKE-UHFFFAOYSA-N	96.085	0.640	0	50	ACAA	in-vitro
O=Cc1ccc(N2CCOCC2)o1	2597441	XPUSBRXFPCGEKP-UHFFFAOYSA-N	181.191	0.929	0	50	ACAA	in-vitro
CC[C@H](N)Cn1ccnc1	4226687	RFXAODSVTNXOQO-ZETCQYMHSA-N	139.202	0.620	0	50	ACAA	in-vitro
Cc1ncc(C(=O)O)c(C)n1	4967340	FEFGZJBHDQRFOS-UHFFFAOYSA-N	152.153	0.792	0	50	ACAA	in-vitro
O=Cc1c[nH]c(=O)c(Cl)c1	8698115	FGMJOLYLUIKTGP-UHFFFAOYSA-N	157.556	0.841	0	50	ACAA	in-vitro
CC(C)[C@H]1CNCCN1	23363477	HBCSNWKQNPKIHK-SSDOTTSWSA-N	128.219	0.204	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC(F)(F)CN1	33604896	ZPBIYZHGBPBZCK-VKHMYHEASA-N	151.112	0.068	0	50	ACAA	in-vitro
CCOC(=O)c1cc[nH]c1N	38858059	XKJUSNOUOLSNJN-UHFFFAOYSA-N	154.169	0.774	0	50	ACAA	
O=C1N[C@H]2C=CC=C[C@H]12	45069907	RGFCTBBZQIBNAV-WDSKDSINSA-N	121.139	0.227	0	50	ACAA	
COc1cc2c(cn1)CNCC2	91692035	DHNFTRJYDIMRHS-UHFFFAOYSA-N	164.208	0.736	0	50	ACAA	in-vitro
CCCn1cc(O)cn1	95093222	TZMLEDRXPQCANG-UHFFFAOYSA-N	126.159	0.999	0	50	ACAA	in-vitro
Oc1ccnc2[nH]ncc12	100172635	UDWCKMMKPOGURO-UHFFFAOYSA-N	135.126	0.664	0	50	ACAA	
NC(=O)[C@H]1CCC[C@@H](C(=O)O)CC1	140493828	QQJCSDFSEAHBBV-NKWVEPMBSA-N	185.223	0.753	0	50	ACAA	
C1CC2CCC1NO2	168780717	ZOBADFAILWOYHX-UHFFFAOYSA-N	113.160	0.832	0	50	ACAA	in-vitro
OCCOC1CCSCC1	196730123	TVABKCGUYLAMEX-UHFFFAOYSA-N	162.254	0.891	0	50	ACAA	
CC1(C)[C@H](N)[C@H]2CCO[C@H]21	216329828	WVSGHWGXPGVBQE-FSDSQADBSA-N	141.214	0.759	0	50	ACAA	in-vitro
C=CC(=O)N1CCC[C@@H](C(=O)NC)C1	232280591	NSMHXGJVRAWHHJ-MRVPVSSYSA-N	196.250	0.157	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@H]2CC[C@H]1O2	250510205	AQIFXXPVNJXEGK-GJMOJQLCSA-N	167.208	0.609	0	50	ACAA	
C[C@H]1CN([C@@H](C)CO)C[C@@H](C)O1	306176078	NEIWJLPHCXCFIN-XHNCKOQMSA-N	173.256	0.476	0	50	ACAA	
COC(=O)C[C@@H]1C[C@H](N)CCO1	1772715989	GUBKIDZBROGCPG-RQJHMYQMSA-N	173.212	0.056	0	50	ACAA	
NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1	1875277081	FIMSVGSMVREODS-ZJUUUORDSA-N	190.246	0.617	0	50	ACAA	
CNC[C@@H](O)COCc1ccco1	530599	QAARPPXWXOTLQO-MRVPVSSYSA-N	185.223	0.377	0	50	ACAA	
O=C1C=CCO1	1682476	VIHAEDVKXSOUAT-UHFFFAOYSA-N	84.074	0.099	0	50	ACAA	endogenous,in-man
OCCNc1nc(Cl)ncc1F	2310844	ZFTMHCZTPRPUOQ-UHFFFAOYSA-N	191.593	0.673	0	50	ACAA	in-vitro
Cc1c(Cl)cnn1CC(=O)O	2549476	QQVQLBWLSRYPHC-UHFFFAOYSA-N	174.587	0.930	0	50	ACAA	in-vitro
Cc1cc2c(c(=O)o1)[C@@H](O)CO2	3883225	KLEPYAZHRXGNBY-YFKPBYRVSA-N	168.148	0.374	0	50	ACAA	in-vitro
COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C	4654765	QIQNNBXHAYSQRY-UYXSQOIJSA-N	199.250	0.003	0	50	ACAA	endogenous,in-man
CC[C@@H]1NCCCC1=O	12650038	KREQUHBXJBODNN-LURJTMIESA-N	127.187	0.718	0	50	ACAA	in-vitro
CCN1CCCC1=O	14684426	ZFPGARUNNKGOBB-UHFFFAOYSA-N	113.160	0.629	0	50	ACAA	in-vitro
CCCN1C[C@@H](C(=O)O)CCC1=O	15635604	CJXIDYRIXNBPBI-ZETCQYMHSA-N	185.223	0.720	0	50	ACAA	in-vitro
Nc1ccc(F)cc1S(N)(=O)=O	16158679	YKQPZGMHAXHTJQ-UHFFFAOYSA-N	190.199	0.055	0	50	ACAA	in-vitro
COCC1(C(=O)O)CC1	19093047	KXQMCHQUKZMCFQ-UHFFFAOYSA-N	130.143	0.498	0	50	ACAA	in-vitro
CNC(=O)c1ccc(F)c(N)c1	21953393	QHANKIGJOCDPNG-UHFFFAOYSA-N	168.171	0.768	0	50	ACAA	in-vitro
c1c[nH]c([C@@H]2CCCNC2)n1	36324386	CFZKRYFTIHMWBI-SSDOTTSWSA-N	151.213	0.877	0	50	ACAA	in-vitro
Cc1cnc2c(c1)NC(=O)CO2	39961390	KGEVGJXPLWMQCD-UHFFFAOYSA-N	164.164	0.721	0	50	ACAA	in-vitro
CCNc1nccnc1N	40448280	FUHUMDWVJYSYSV-UHFFFAOYSA-N	138.174	0.491	0	50	ACAA	in-vitro
OCc1cccc2ccnn12	66354377	DSWNRZBEGALMPV-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	
O=C1Cc2cc(C(=O)O)cnc2N1	89221922	BYZOIYCXPDKZRR-UHFFFAOYSA-N	178.147	0.274	0	50	ACAA	in-vitro
O[C@H]1CC[C@H](O)CC1	100006990	VKONPUDBRVKQLM-OLQVQODUSA-N	116.160	0.282	0	50	ACAA	in-vitro
CCn1nccc1[C@H]1C[C@H]1N	164928175	LZXPKHQPUUDFPH-NKWVEPMBSA-N	151.213	0.718	0	50	ACAA	
CCOC(=O)[C@]1(C)CCNC1=O	196149254	LDJOKVMAYHUXLD-MRVPVSSYSA-N	171.196	0.076	0	50	ACAA	in-vitro
COc1c(C)n(CC(=O)O)ccc1=O	197325244	WBPVBPRIKYEMNJ-UHFFFAOYSA-N	197.190	0.250	0	50	ACAA	biogenic
CNCCC1CN(C)C1	211536206	BXLDJKQVGYUMBH-UHFFFAOYSA-N	128.219	0.158	0	50	ACAA	
O=C(O)c1ccnc(F)c1O	238685742	ILTRDDUNTDIMDR-UHFFFAOYSA-N	157.100	0.625	0	50	ACAA	
NC[C@@H]1CCC2(CC2)CO1	718914887	BVGDYWSKUBHPBS-ZETCQYMHSA-N	141.214	0.904	0	50	ACAA	
CCOC(=O)/C=C(\N)C1CCOCC1	725344642	MLYNCPGFNNEOQZ-CLFYSBASSA-N	199.250	0.819	0	50	ACAA	
COC(=O)c1sncc1C=O	1614920758	WRXZAPXMYVNGIC-UHFFFAOYSA-N	171.177	0.742	0	50	ACAA	
O=C1NC[C@@]2(CN3CCC2CC3)O1	7403	TYAGAVRSOFABFO-VIFPVBQESA-N	182.223	0.191	0	50	ACAA	in-vitro
Cc1ccc(C(=O)NCC(=O)O)cc1	51120	NRSCPTLHWVWLLH-UHFFFAOYSA-N	193.202	0.809	0	50	ACAA	endogenous,in-man
Cn1nc(C2CC2)cc1N	160853	YWHWPIRLFHZSFS-UHFFFAOYSA-N	137.186	0.880	0	50	ACAA	in-vitro
C[C@@H](NC(=O)c1ccco1)C(=O)O	294721	VNYWJRJEGHPIQW-RXMQYKEDSA-N	183.163	0.483	0	50	ACAA	
CCOC(OCC)OC(C)=O	388388	IRUNKQSGDBYUDC-UHFFFAOYSA-N	162.185	0.906	0	50	ACAA	
C[C@@H](C(=O)O)N1CCCCC1	796515	YTWYJCFQNOZVEC-ZETCQYMHSA-N	157.213	0.945	0	50	ACAA	in-vitro
CN1C(=O)S[C@H](CC(=O)O)C1=O	1239579	DTDAHRTUQJWDJJ-GSVOUGTGSA-N	189.192	0.155	0	50	ACAA	
C[C@H]1C[C@@H]1C(=O)O	1766071	AYEGPMGNMOIHDL-IMJSIDKUSA-N	100.117	0.727	0	50	ACAA	in-vitro
Cc1cc(=O)n2nc(C)sc2n1	2706745	CCPIYFUPVOFKMV-UHFFFAOYSA-N	181.220	0.768	0	50	ACAA	
N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	11920014	PFQYVGPBEIRKTM-MRVPVSSYSA-N	194.209	0.890	0	50	ACAA	in-vitro
Cn1c(Br)cnc1C=O	12336688	ZFUTWKQTEYLBKA-UHFFFAOYSA-N	189.012	0.995	0	50	ACAA	in-vitro
Cc1cnn(C[C@@H](C)N)c1	12351417	PTVGQYPGYSFDRA-SSDOTTSWSA-N	139.202	0.539	0	50	ACAA	in-vitro
COC(=O)CCCCN	13356320	ULBCJDXDVAJYNI-UHFFFAOYSA-N	131.175	0.288	0	50	ACAA	in-vitro
C[C@@H](N)c1ccncn1	19093485	OCZUDXKITNRVEH-RXMQYKEDSA-N	123.159	0.496	0	50	ACAA	
OCCc1cc([C@@H]2CCCCN2)n[nH]1	19686252	OOASKDDSXRVAAN-VIFPVBQESA-N	195.266	0.759	0	50	ACAA	
Cn1cnc(C(=O)O)c1	19850645	WZTRQGJMMHMFGH-UHFFFAOYSA-N	126.115	0.118	0	50	ACAA	in-vitro
C[C@@]1(CO)CCCN1	32228337	BJOWRJDUPYOCEU-LURJTMIESA-N	115.176	0.121	0	50	ACAA	in-vitro
COc1cncc(N)c1C	35270426	ISYJOJQQEHYXFT-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
CNc1cc[nH]n1	62796913	UFYFLBNWAMCOML-UHFFFAOYSA-N	97.121	0.451	0	50	ACAA	
CO[C@H]1CCN[C@@H](C)C1	146414731	OJWDYZDILBYSCB-BQBZGAKWSA-N	129.203	0.773	0	50	ACAA	in-vitro
c1nc(CNCc2cocn2)co1	215771989	ZRLHJJFHAQUHTK-UHFFFAOYSA-N	179.179	0.952	0	50	ACAA	
NCC[C@H]1C[C@@H](O)C1	306253872	NEYGRZWFTJROEO-OLQVQODUSA-N	115.176	0.106	0	50	ACAA	
CC(C)Cn1cc(C(=O)O)nc1O	536959791	VDUTWHGEPFHAIA-UHFFFAOYSA-N	184.195	0.943	0	50	ACAA	
N[C@H](C1CC1)C1(O)CCC1	958528717	SKPIELASZCPLLD-SSDOTTSWSA-N	141.214	0.639	0	50	ACAA	
CC(C)(C)OC(=O)N1CC[C@H](O)C1	403504	APCBTRDHCDOPNY-ZETCQYMHSA-N	187.239	0.988	0	50	ACAA	in-vitro
COC(=O)[C@@H](C)C[C@H](C)C(=O)OC	1707963	LQLYZPTVIYLWPB-BQBZGAKWSA-N	188.223	0.995	0	50	ACAA	
C[C@H]1CN(CC(=O)O)C[C@H](C)O1	4502678	WKUYTGRCKMDKDV-BQBZGAKWSA-N	173.212	0.180	0	50	ACAA	
CCOC(=O)[C@H](O)CC(C)C	5856724	QRHOWVDPHIXNEN-SSDOTTSWSA-N	160.213	0.957	0	50	ACAA	in-man
CC[C@@H](N)CCN	5925606	WTSXICLFTPPDTL-RXMQYKEDSA-N	102.181	0.073	0	50	ACAA	
COCC(OC)(OC)OC	5997791	VPZFYLQMPOIPKH-UHFFFAOYSA-N	150.174	0.226	0	50	ACAA	
C1CC[C@@H](O[C@H]2CCNC2)OC1	6674252	JCZDMBKPCOKANB-DTWKUNHWSA-N	171.240	0.892	0	50	ACAA	
Cc1ccc(=O)[nH]c1	8698077	SOHMZGMHXUQHGE-UHFFFAOYSA-N	109.128	0.683	0	50	ACAA	in-vitro
CNC[C@H]1CCN(CCOC)C1	11891870	NSEJMPYQHVGIAC-SECBINFHSA-N	172.272	0.174	0	50	ACAA	in-vitro
Cc1nc([C@H](C)N)n[nH]1	14807572	RVFCWTOXJWOHRS-VKHMYHEASA-N	126.163	0.133	0	50	ACAA	in-vitro
COC(=O)N1CCC[C@H](O)C1	19093102	WTXSKBFLNOWQNF-LURJTMIESA-N	159.185	0.210	0	50	ACAA	in-vitro
CN1CCN(C[C@@H]2CCCNC2)CC1	19436155	KHESUUBSLVIEBH-LLVKDONJSA-N	197.326	0.233	0	50	ACAA	in-vitro
NC(=O)c1c(Cl)ncc2c1NCC2	20058226	RAIUJWDFIXCESL-UHFFFAOYSA-N	197.625	0.802	0	50	ACAA	
CCOC(=O)c1ccc(CN)nc1	35287368	YPRBNFRLIKIHST-UHFFFAOYSA-N	180.207	0.717	0	50	ACAA	in-vitro
O=C1NCCN[C@@H]1c1ccccc1	37263108	WKFFHKBGGZHQAX-SECBINFHSA-N	176.219	0.447	0	50	ACAA	in-vitro
CCOC(=O)c1c(N)ncn1C	39204197	QJLWGJATIFSXTN-UHFFFAOYSA-N	169.184	0.179	0	50	ACAA	in-vitro
Nc1ccn[nH]c1=S	39367828	FDCZVJDFLHNMPU-UHFFFAOYSA-N	127.172	0.721	0	50	ACAA	
O=C(O)c1c[nH]c2nccnc12	46178034	JNXHWZHCSSQBRN-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
Cc1nc(C(=O)O)c(C)o1	49934280	LHGRUGVXZLHYKE-UHFFFAOYSA-N	141.126	0.990	0	50	ACAA	in-vitro
N#CNc1ncc2c(n1)CCC2	71375639	BDERSTPSTCTLOM-UHFFFAOYSA-N	160.180	0.858	0	50	ACAA	
CC(=O)c1ncc(F)cn1	77028405	NNJJXGKCENQOJW-UHFFFAOYSA-N	140.117	0.818	0	50	ACAA	in-vitro
O=Cc1ccnc(Cl)n1	95642166	OMTTZYVGGYMUEG-UHFFFAOYSA-N	142.545	0.943	0	50	ACAA	in-vitro
CCOC(=O)c1cc(COC)[nH]n1	97757513	HAVGYLPMVBRFCV-UHFFFAOYSA-N	184.195	0.733	0	50	ACAA	in-vitro
C[C@]1(C(=O)O)CCCS1(=O)=O	196829042	PAFFRZYIBZKWRJ-ZCFIWIBFSA-N	178.209	0.038	0	50	ACAA	
O=C(O)C1CC(NC2CCC2)C1	725376462	AXDZVIQIXDWPCS-UHFFFAOYSA-N	169.224	0.992	0	50	ACAA	
CS(=O)(=O)CC(=O)c1ccccc1	395147	CAUSPZIZBLGLKW-UHFFFAOYSA-N	198.243	0.914	0	50	ACAA	
COC(=O)[C@H]1CCCC[C@@H]1O	399105	IAJQZEQYGUQTQS-BQBZGAKWSA-N	158.197	0.711	0	50	ACAA	
NS(=O)(=O)c1cccs1	1235183	KTFDYVNEGTXQCV-UHFFFAOYSA-N	163.223	0.396	0	50	ACAA	in-vitro
C[C@@H](NCCO)[C@H](O)c1ccccc1	1615762	WDGSTBTXYPCSLW-KOLCDFICSA-N	195.262	0.690	0	50	ACAA	in-vitro
COC(C)(OC)C(C)=O	2545349	UFQBSPGKRRSATO-UHFFFAOYSA-N	132.159	0.584	0	50	ACAA	in-vitro
Sc1ccc2nncn2n1	5997916	TUVINVFBKZSHGH-UHFFFAOYSA-N	152.182	0.413	0	50	ACAA	
COCCNCc1cccnc1	7274776	SFOQTGDGRQEINN-UHFFFAOYSA-N	166.224	0.818	0	50	ACAA	in-vitro
CC(C)O[C@H](C)C(=O)O	12137163	MWDCBSZUHUONCE-RXMQYKEDSA-N	132.159	0.885	0	50	ACAA	in-vitro
CNCc1cnccn1	12416968	LPLXKLMQYQPDPA-UHFFFAOYSA-N	123.159	0.196	0	50	ACAA	in-vitro
Cc1cnccc1NCCN	15635581	OKUXSALAQVZSJX-UHFFFAOYSA-N	151.213	0.761	0	50	ACAA	in-vitro
Cc1ccn([C@@H](CC(=O)O)C(=O)O)n1	19093999	XMOYXMGSBMYOFG-LURJTMIESA-N	198.178	0.292	0	50	ACAA	in-vitro
C[C@@H](C1CC1)N1CCNCC1	23288729	AXJIJAULSKAVAR-QMMMGPOBSA-N	154.257	0.690	0	50	ACAA	in-vitro
CNC(=O)Cc1cccnc1	34338547	ZSAKQFQRQIMIIU-UHFFFAOYSA-N	150.181	0.370	0	50	ACAA	
c1nc2ncc3c(n2n1)CCC3	40375941	LTQVYKXOLVPCIN-UHFFFAOYSA-N	160.180	0.613	0	50	ACAA	
Oc1nc(C2CC2)no1	51690986	QMGWSHRKLCKRBV-UHFFFAOYSA-N	126.115	0.653	0	50	ACAA	in-vitro
CC(C)Sc1ncnc(N)n1	83251956	NUGCOEGULXXBQT-UHFFFAOYSA-N	170.241	0.954	0	50	ACAA	
CC1(C)CO[C@@H](CO)CO1	115455077	SOCKUQSAFVTHAW-LURJTMIESA-N	146.186	0.173	0	50	ACAA	
CNc1cccn(C)c1=O	168886312	MACZXAADUOFGQN-UHFFFAOYSA-N	138.170	0.427	0	50	ACAA	
CN(C)[C@@H]1CCC[C@@H]1CO	202806243	OSXDCLGDMCJAAR-HTQZYQBOSA-N	143.230	0.709	0	50	ACAA	
NC[C@H]1COCCC1(F)F	213671675	PTAURELGQVTFTG-YFKPBYRVSA-N	151.156	0.617	0	50	ACAA	
OC[C@@H]1CCNC12CCOCC2	215182147	YMHUAOJVKFCXLM-QMMMGPOBSA-N	171.240	0.137	0	50	ACAA	
O=C(O)C1(C(=O)N2C[C@@H]3C[C@H]3C2)CC1	306661520	OGQKOCYKXAYWNW-BQBZGAKWSA-N	195.218	0.330	0	50	ACAA	
N[C@@H](C1CC1)[C@@]1(O)CCCOC1	958527497	ANRBLEWDJNUBDZ-DTWKUNHWSA-N	171.240	0.265	0	50	ACAA	
O=C(O)[C@H]1Cc2cc(O)ccc2CN1	66124	CRAGDYRHPWTZJL-SECBINFHSA-N	193.202	0.491	0	50	ACAA	
CCC(CC)C(N)=O	394088	QVEMWYGBLHQEAK-UHFFFAOYSA-N	115.176	0.908	0	50	ACAA	in-vitro
CC[C@H](C)[C@H]1NC(=O)NC1=O	449365	ZUYPRBNQYTZYIK-CRCLSJGQSA-N	156.185	0.241	0	50	ACAA	
Cc1noc(C)c1CCN	2505905	HOJDTRKLAOLNIT-UHFFFAOYSA-N	140.186	0.793	0	50	ACAA	in-vitro
Cc1nc(C)n(C[C@@H](C)C(=O)O)n1	4502558	XQMOIKPHHLOTEA-RXMQYKEDSA-N	183.211	0.616	0	50	ACAA	in-vitro
Cc1nc(SCC(=O)O)n[nH]1	6008258	OJUNWHNRDPRNBR-UHFFFAOYSA-N	173.197	0.290	0	50	ACAA	in-man
Nc1nc(Cc2ccccc2)n[nH]1	15635599	QGLMSZQOJZAPSZ-UHFFFAOYSA-N	174.207	0.978	0	50	ACAA	in-vitro
C1CO[C@H](CN2CCCNCC2)C1	20282547	JDMRPTSLBHFQQV-JTQLQIEISA-N	184.283	0.461	0	50	ACAA	
C[C@@H](O)CNC(=O)c1ccccc1	32007250	HVEKOIABBLJFPQ-MRVPVSSYSA-N	179.219	0.797	0	50	ACAA	in-vitro
CC1CC(N)C1	72266580	GNHDRVDLNQEOPA-UHFFFAOYSA-N	85.150	0.744	0	50	ACAA	in-vitro
Cc1nc(O)c2c(n1)CNCC2	84227113	YYZKKLJMPSCJHD-UHFFFAOYSA-N	165.196	0.136	0	50	ACAA	in-vitro
O=c1cc(Cl)nc2[nH]ccn12	100015299	DQSWRYQMHDFJIC-UHFFFAOYSA-N	169.571	0.676	0	50	ACAA	in-vitro
FC1(F)C[C@H]2CNC[C@H]21	104581407	GETFYARBJRZNMZ-CRCLSJGQSA-N	133.141	0.861	0	50	ACAA	
C[C@@H](OCCN(C)C)C(=O)O	134028959	KTZGAIJFEMRSTO-ZCFIWIBFSA-N	161.201	0.038	0	50	ACAA	
NC1CC(OC(F)F)C1	158850390	XCETWYZHGSROBO-UHFFFAOYSA-N	137.129	0.715	0	50	ACAA	
O=C(O)[C@@H]1Cc2ccc(F)cc2CN1	165427372	NSKKYZNDHDTLSJ-VIFPVBQESA-N	195.193	0.925	0	50	ACAA	
CCc1nc(N)ncc1C(=O)OC	203940969	AONGZSXTQXOJER-UHFFFAOYSA-N	181.195	0.408	0	50	ACAA	
CC(C)(F)c1nc(N)nc(N)n1	231399776	SVAOAKRYONTHRX-UHFFFAOYSA-N	171.179	0.241	0	50	ACAA	
COC(=O)c1cc(C)c(CO)cn1	238349524	JLNXVFPXIQKGOV-UHFFFAOYSA-N	181.191	0.669	0	50	ACAA	
O=C1C2[C@H]3[C@H]4[C@H]3C1[C@H]1[C@@H]2[C@@H]41	247706129	FDUXMPPITMPOKI-ZQYSPNBKSA-N	132.162	0.553	0	50	ACAA	
O[C@@H]1C[C@H]2C=C[C@H]3C[C@@H](O)[C@@H]1[C@H]23	247857364	KMEWXMMVQQNLKQ-XJHPQEAJSA-N	166.220	0.550	0	50	ACAA	
Cn1ccc(-c2n[nH]cc2C=O)n1	1535646330	ZCOGFSUFPBMQHY-UHFFFAOYSA-N	176.179	0.623	0	50	ACAA	
CN1CCC(n2nccc2N)CC1	801647	QCNNKYQIYTZXJX-UHFFFAOYSA-N	180.255	0.732	0	50	ACAA	in-vitro
CC1=CCC(=O)O1	1596395	QOTQFLOTGBBMEX-UHFFFAOYSA-N	98.101	0.837	0	50	ACAA	in-vitro
Cn1c(=S)[nH]c(=O)c2[nH]cnc21	2012043	ULLBFNHCWKVCBA-UHFFFAOYSA-N	182.208	0.319	0	50	ACAA	
O=C(O)CC1CCOCC1	2381632	PBXYNWPYMVWJAH-UHFFFAOYSA-N	144.170	0.888	0	50	ACAA	in-vitro
CCC(=O)[C@H](F)C(=O)OC	2569270	ZHQHSDROMAJDFS-YFKPBYRVSA-N	148.133	0.477	0	50	ACAA	
O=C(NCCNC(=O)C1CC1)C1CC1	5829962	VUYJSVQVHHJJHV-UHFFFAOYSA-N	196.250	0.039	0	50	ACAA	
CN(C)[C@H]1CCC[C@@H]1O	5965197	RXMKVUFGNZHQEE-BQBZGAKWSA-N	129.203	0.461	0	50	ACAA	
CN1CCC[C@@H]1CC(=O)O	14684370	WQGHBXNTZFIOSX-ZCFIWIBFSA-N	143.186	0.555	0	50	ACAA	
CCn1ccc(=O)n(CC)c1=O	14825808	IXENOAPQQXKNKJ-UHFFFAOYSA-N	168.196	0.050	0	50	ACAA	
CC(C)[C@@H](N)C(=O)N(C)C	19437689	OKEFIWWKXMYCQJ-ZCFIWIBFSA-N	144.218	0.058	0	50	ACAA	in-vitro
C[C@@H]1CNCCS1	19875244	MHHCLPHGZOISFK-RXMQYKEDSA-N	117.217	0.711	0	50	ACAA	in-vitro
Nc1ccnc(N2CCOCC2)c1	20028414	ZSXQDGMZXKOADT-UHFFFAOYSA-N	179.223	0.500	0	50	ACAA	in-vitro
Cc1ncnc2c1CCNC2	24625241	UTMASEPMXPRYFE-UHFFFAOYSA-N	149.197	0.431	0	50	ACAA	in-vitro
C1CN[C@]2(C1)CCOC2	83267371	MYBGAQSNYATOKI-SSDOTTSWSA-N	127.187	0.529	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)Cc1ccc(C)cn1	88135250	WXSPAISODCMPEE-VIFPVBQESA-N	194.234	0.433	0	50	ACAA	
O=C(O)C1=C(C(=O)O)[C@H]2C=C[C@H]1C2	100030543	NRIMHVFWRMABGJ-WHFBIAKZSA-N	180.159	0.658	0	50	ACAA	in-vitro
CNC(=O)NCCc1ccncc1	131515638	OGRBGKZJDNYEOU-UHFFFAOYSA-N	179.223	0.553	0	50	ACAA	
CCCC[C@H]1COC2(COC2)N1	238250490	PCSCKMMQICRSEJ-QMMMGPOBSA-N	171.240	0.892	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@H]2NC=N[C@H]2C1	242473207	FBROKKUQGAKMFP-CSMHCCOUSA-N	182.223	0.328	0	50	ACAA	
O[C@@H]1C=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2[C@H]1O	257346422	FKBOWALOYJKNSP-TUUAOYNMSA-N	164.204	0.326	0	50	ACAA	
O=C1CC[C@@H]([C@H]2CCCO2)N1	258455021	GMDADVUCDQBYEZ-NKWVEPMBSA-N	155.197	0.444	0	50	ACAA	
Cn1nccc1[S@](=O)O	306691563	NXKPASYBROELEF-UHFFFAOYSA-N	146.171	0.001	0	50	ACAA	
C1C[C@@]23CNC[C@@]2(C1)COC3	1535421251	LIJPDZQQCFRPFL-IUCAKERBSA-N	153.225	0.777	0	50	ACAA	
CS(=O)(=O)c1ccc(C=O)cc1	153759	PSVPUHBSBYJSMQ-UHFFFAOYSA-N	184.216	0.903	0	50	ACAA	
O=S(=O)(O)c1cccc(O)c1	1716716	ZCLXQTGLKVQKFD-UHFFFAOYSA-N	174.177	0.639	0	50	ACAA	in-vitro
COC(=O)C1(C)CC1	2556884	COHFTBWCEOBGOR-UHFFFAOYSA-N	114.144	0.960	0	50	ACAA	in-vitro
CC(=O)[C@@]1(Cl)CCOC1=O	5167240	CYCRRRIREKXQTK-LURJTMIESA-N	162.572	0.500	0	50	ACAA	in-vitro
CNC[C@H]1CC(=O)N(C(C)(C)C)C1	14806748	QHCANGFDOHUVAH-MRVPVSSYSA-N	184.283	0.853	0	50	ACAA	in-vitro
O=c1[nH]cnc2ncccc12	18009656	XKEBMWRWBWRQAO-UHFFFAOYSA-N	147.137	0.318	0	50	ACAA	in-vitro
O=C1NCCC[C@]12CCCNC2	23508762	NXPRYCXVFFTXOK-VIFPVBQESA-N	168.240	0.266	0	50	ACAA	in-vitro
CC(C)N[C@H]1CCOC1	70962383	KMKZGPAZTJKUFQ-ZETCQYMHSA-N	129.203	0.773	0	50	ACAA	in-vitro
O=Cc1cnn(-c2cnccn2)c1	82703632	NNNVETIORKXOFC-UHFFFAOYSA-N	174.163	0.475	0	50	ACAA	
C[C@@H]1CN(C)C(=O)CC1=O	196536954	KTVOSJVOLHNLGX-RXMQYKEDSA-N	141.170	0.054	0	50	ACAA	in-vitro
C[C@H]1C[C@H](O)c2nccn21	238855250	QYVWIEFTVUCTOJ-WDSKDSINSA-N	138.170	0.881	0	50	ACAA	in-vitro
NC1(C(=O)O)CC(C(F)F)C1	307529030	NWVPRHUADLLAEP-UHFFFAOYSA-N	165.139	0.444	0	50	ACAA	
O=C(O)[C@]1(F)CNC[C@H]1C1CC1	575535090	RDDUUZWOOPFMOO-XPUUQOCRSA-N	173.187	0.409	0	50	ACAA	
CCc1n[nH]cc1N(C)CCO	685948629	RMLVLTVVXMBHJQ-UHFFFAOYSA-N	169.228	0.401	0	50	ACAA	
C=CC(=O)N[C@@H]1COC[C@@H]1CC	699439920	JSWOHNBOWGWQHC-JGVFFNPUSA-N	169.224	0.714	0	50	ACAA	
Cc1nc([C@H](N)C(C)(C)O)cn1C	958528329	MZBIAGBKCFNQQS-QMMMGPOBSA-N	183.255	0.499	0	50	ACAA	
CC[C@]1(C(=O)O)C[C@H]2CC[C@@H]1N2	1800410587	WKNYOOZXIVZFKJ-FJXKBIBVSA-N	169.224	0.992	0	50	ACAA	
Cc1ccc(C(=O)NCC(=O)O)o1	376450	HNRBJZLVOGEZNK-UHFFFAOYSA-N	183.163	0.402	0	50	ACAA	
Oc1nc(=S)[nH]c2ccnn12	1026153	OOXVDMMAVZXHFW-UHFFFAOYSA-N	168.181	0.492	0	50	ACAA	
Cc1c(Cn2cc(N)cn2)cnn1C	2578482	CFBVQXCGYQTLGH-UHFFFAOYSA-N	191.238	0.556	0	50	ACAA	
COC(=O)C1=CCCNC1	3638105	DYPLDWLIOGXSSE-UHFFFAOYSA-N	141.170	0.079	0	50	ACAA	biogenic,in-vitro
Cc1ccccc1OC[C@@H](O)C(=O)O	4344185	JAZQODDDVRQQGL-MRVPVSSYSA-N	196.202	0.819	0	50	ACAA	in-vitro
c1n[nH]c2c1CCC2	5013003	TUVBJSPUCMUOSD-UHFFFAOYSA-N	108.144	0.898	0	50	ACAA	in-vitro
COC(=O)c1cc[nH]c(=O)c1	16951276	DATHOCDTDDUESC-UHFFFAOYSA-N	153.137	0.162	0	50	ACAA	in-vitro
Cc1cc(CO)ccn1	30678253	WCHFSXVRRCEWJL-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
C[C@@H]1COCCC1=O	34240083	PGPWMORFOPRGCA-RXMQYKEDSA-N	114.144	0.612	0	50	ACAA	in-vitro
NCC[C@@H]1CCOC1	41053026	CNWVPUYTZPMEDA-ZCFIWIBFSA-N	115.176	0.372	0	50	ACAA	in-vitro
O=C1CN(Cc2ccccc2)CN1	72232714	KDSSDDTWCXOPQH-UHFFFAOYSA-N	176.219	0.576	0	50	ACAA	
O=C(O)[C@@H]1Cc2nccn2C1	82407837	LVDIWOAWCUVNEP-RXMQYKEDSA-N	152.153	0.140	0	50	ACAA	
CCc1cc(C(N)=O)n(C)n1	85166348	MPMGWUUFODLBFH-UHFFFAOYSA-N	153.185	0.081	0	50	ACAA	
OC[C@@]1(F)CCCNC1	91692698	GLXPGATYWFFNOK-ZCFIWIBFSA-N	133.166	0.070	0	50	ACAA	in-vitro
CN[C@@H](Cc1ccc(O)cc1)C(N)=O	142921335	SPHOSEJPAXZFCB-VIFPVBQESA-N	194.234	0.008	0	50	ACAA	
CO[C@@H]1CC[C@@H]2OCCN[C@H]2C1	238852885	HQIXYPVUXMMMRA-VGMNWLOBSA-N	171.240	0.542	0	50	ACAA	in-vitro
CN1C[C@H]2[C@H](O)CCC[C@H]2C1	1535543629	KPCSLTQLINMOCA-DJLDLDEBSA-N	155.241	0.709	0	50	ACAA	
OC[C@H]1CC2(CCSCC2)CN1	1772801714	WZEOWRQAWOMYOE-MRVPVSSYSA-N	187.308	0.854	0	50	ACAA	
C[C@@H](CO)NC(=O)c1ccccc1	389948	RGVIMILWECPVOH-QMMMGPOBSA-N	179.219	0.797	0	50	ACAA	
CCOCCNCCOCC	2389863	QDZOFZFDBDYWJX-UHFFFAOYSA-N	161.245	0.649	0	50	ACAA	in-vitro
CC[C@@H](C)[C@@H](NC(C)=O)C(=O)O	3123569	JDTWZSUNGHMMJM-IYSWYEEDSA-N	173.212	0.622	0	50	ACAA	endogenous,in-vitro
O=P(O)(O)[C@@H](O)c1ccccc1	4583020	YLVXPXINUWURSG-SSDOTTSWSA-N	188.119	0.855	0	50	ACAA	
N#CNc1ncccn1	13638829	DRYYOLGDWVJUCL-UHFFFAOYSA-N	120.115	0.370	0	50	ACAA	in-vitro
CCCc1nc(CNC)no1	19090766	GRRUHWZEIFONDQ-UHFFFAOYSA-N	155.201	0.742	0	50	ACAA	in-vitro
C1CN(CC2CC2)CCN1	19735889	IVLIBVDZIYFXBZ-UHFFFAOYSA-N	140.230	0.302	0	50	ACAA	in-vitro
Cn1nc2ccc(N)cc2n1	36447887	MBOVZBKVDAMSEZ-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	in-vitro
COC(=O)c1ccnc2c1CC(=O)N2	44712578	RYFNFRCPVVGOOJ-UHFFFAOYSA-N	192.174	0.363	0	50	ACAA	in-vitro
O=C1OCCC12CCNCC2	74942818	HZLUMDLSMBEFMQ-UHFFFAOYSA-N	155.197	0.303	0	50	ACAA	in-vitro
CON(C)C(=O)c1cncc(F)c1	90556480	RFGBJCUYNNXCDP-UHFFFAOYSA-N	184.170	0.854	0	50	ACAA	in-vitro
CC1(C)CC(=O)CO1	96032606	FJIZZBSPJHPCAY-UHFFFAOYSA-N	114.144	0.754	0	50	ACAA	in-vitro
CC1(C)C[C@@H](C(N)=O)C(C)(C)N1[O]	100052306	XNNPAWRINYCIHL-LURJTMIESA-N	185.247	0.696	0	50	ACAA	
CC(C)C(=O)N1CC[C@@]2(CCCN2)C1	211337994	MEGWJUCUCZGUKG-NSHDSACASA-N	196.294	0.997	0	50	ACAA	
CC1(C)CC(=O)NC[C@H]1C(=O)O	212474774	SRTZZSUHIXEGIN-YFKPBYRVSA-N	171.196	0.233	0	50	ACAA	
N[C@H]1COC[C@@H]1C1CC1	213552867	FPKONFBEIRRWPM-RQJHMYQMSA-N	127.187	0.370	0	50	ACAA	
C=CC(=O)N[C@@H](C)c1csnn1	306868267	QKJCUTGUJUCLPC-YFKPBYRVSA-N	183.236	0.901	0	50	ACAA	
CCNc1nnco1	307204198	FOOFYKFJNMAAQE-UHFFFAOYSA-N	113.120	0.501	0	50	ACAA	
COC(=O)C[C@@H]1CNC2(CCC2)CO1	1772716037	JQKTYCKEBKHKSJ-MRVPVSSYSA-N	199.250	0.461	0	50	ACAA	
COc1cc(C)c(C(N)=O)c(OC)n1	95116	OJNJKOPOOFBKLE-UHFFFAOYSA-N	196.206	0.506	0	50	ACAA	
CCOC(=O)[C@@H]1C[C@H]1C(=O)O	1767631	BRVQFDJETHFEQY-RFZPGFLSSA-N	158.153	0.270	0	50	ACAA	in-vitro
CCOCCc1nnc(N)s1	2388631	BYEYSFBTZPXVQU-UHFFFAOYSA-N	173.241	0.699	0	50	ACAA	in-vitro
NCC[C@H]1CCCNC1	4202874	JJMGBQYNPQTPPB-SSDOTTSWSA-N	128.219	0.335	0	50	ACAA	in-vitro
Nn1c(S)nnc1C(F)F	4237615	JTSFZAOSLMMPNX-UHFFFAOYSA-N	166.156	0.218	0	50	ACAA	in-vitro
CNCc1nc2ccccc2c(=O)[nH]1	6475789	DMJLEOHAYHKRRH-UHFFFAOYSA-N	189.218	0.643	0	50	ACAA	in-vitro
NC[C@@H]1CCCN(C(=O)C2CC2)C1	12343446	HABOPQWLLMHQMP-QMMMGPOBSA-N	182.267	0.594	0	50	ACAA	in-vitro
Cc1ncnc2nc[nH]c12	14593164	SYMHUEFSSMBHJA-UHFFFAOYSA-N	134.142	0.661	0	50	ACAA	biogenic,in-vivo
C/C=C/[C@H](O)[C@H](O)/C=C/C	17046406	OIBIEVMGTDETCN-ADZYQTKWSA-N	142.198	0.860	0	50	ACAA	
CC(C)C(=O)C(C)(C)C(N)=O	17492399	HKZUKEPHTHQROE-UHFFFAOYSA-N	157.213	0.723	0	50	ACAA	
NC1(CN2CCOCC2)CCCC1	19371051	PUXLUPPFIWESNZ-UHFFFAOYSA-N	184.283	0.590	0	50	ACAA	in-vitro
N[C@H]1C[C@H]1F	19616161	TUKJTSUSKQOYCD-GBXIJSLDSA-N	75.086	0.056	0	50	ACAA	
COC(=O)C[C@@H]1CCNC1	26898410	QKONQSPVWNDJJQ-LURJTMIESA-N	143.186	0.159	0	50	ACAA	in-vitro
COC(=O)c1ccc2[nH]c(N)nc2c1	26898773	WHVPFOLJDWVLSZ-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
COc1ccc(C=O)nc1OC	35270385	FIRAPCOCRVQDEQ-UHFFFAOYSA-N	167.164	0.911	0	50	ACAA	in-vitro
N[C@H](CO)c1ccncc1	39050022	UJQNMMGJHWLZID-SSDOTTSWSA-N	138.170	0.074	0	50	ACAA	
O=C1NC(=O)c2c(F)cccc21	49002076	ROFGDCOBISHGRK-UHFFFAOYSA-N	165.123	0.709	0	50	ACAA	in-vitro
COC(OC)[C@H](C)C(C)=O	66324309	PPYDDVVHUXDXNZ-RXMQYKEDSA-N	146.186	0.830	0	50	ACAA	
CN1C(=O)C[C@H](C(=O)O)C1(C)C	67425171	RRHNHROUKUVAHR-RXMQYKEDSA-N	171.196	0.328	0	50	ACAA	in-vitro
Cc1c(N)cc[n+]([O-])c1Cl	95494851	RXQSJVNBDXPVOV-UHFFFAOYSA-N	158.588	0.864	0	50	ACAA	
COC(=O)C1(C)CC(=O)C1	95743145	AFJSYXYJQWHNMP-UHFFFAOYSA-N	142.154	0.529	0	50	ACAA	in-vitro
COC(=O)[C@H]1C(=O)CC(=O)C[C@H]1C	100066345	YOELNWPMMURSQH-SVGQVSJJSA-N	184.191	0.344	0	50	ACAA	
O[C@H]1CC[C@H]2[C@H]1[C@H]1C[C@@H]2C[C@H]1O	104310721	GNSBROCNJLQITF-MHCVYJKHSA-N	168.236	0.774	0	50	ACAA	
O=C1C[C@@H]2CNC(=O)C[C@@H]2C1	137985590	XXOBSOBETAFJCV-NTSWFWBYSA-N	153.181	0.102	0	50	ACAA	
CO[C@H](C(=O)O)[C@@H]1CCCOC1	160606240	LDPJHBQQZAVYLA-RQJHMYQMSA-N	174.196	0.513	0	50	ACAA	
Cc1nc(C(=O)O)c(C(=O)O)n1C	166178959	FYZUPKJUPDDKFI-UHFFFAOYSA-N	184.151	0.125	0	50	ACAA	in-vitro
NC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2O	196674474	KAUMSDCJVYEECC-CDXJPQDZSA-N	167.252	0.885	0	50	ACAA	
N[C@H]1CCC[C@H](CO)CC1	215024255	XAFJXJQBPYHUDY-YUMQZZPRSA-N	143.230	0.886	0	50	ACAA	
CC1(C)[C@H](N)[C@@H]2CCO[C@H]21	216329739	WVSGHWGXPGVBQE-RRKCRQDMSA-N	141.214	0.759	0	50	ACAA	in-vitro
OCC12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@H]53	216358551	YRPDBVIWODXMKW-YVRFUILTSA-N	148.205	0.737	0	50	ACAA	
CC1(C)C[C@H](O)CN1	220946475	HFTIGFBKBVCGPD-YFKPBYRVSA-N	115.176	0.119	0	50	ACAA	in-vitro
C[C@H]1NCC[C@@H]1N1CCCC1	225747460	FALPABWKFRGRDL-BDAKNGLRSA-N	154.257	0.833	0	50	ACAA	in-vitro
CN1CC[C@@H]2CC[C@H](C1)N2	225807393	NLRPLOMLCUJBET-JGVFFNPUSA-N	140.230	0.443	0	50	ACAA	
C[C@@H](CN)C(=O)NC1(C)CCC1	228838078	RXFHHPFXMMYKDR-ZETCQYMHSA-N	170.256	0.640	0	50	ACAA	
Cn1cc(CO)c(C(F)F)n1	238855882	TUZVVVXMMTUHBR-UHFFFAOYSA-N	162.139	0.850	0	50	ACAA	in-vitro
Cn1nccc1[C@]12CCOC[C@@H]1O2	536947995	JDGCKWRXLSEDKU-DTWKUNHWSA-N	180.207	0.435	0	50	ACAA	
OCC1CCN(c2ncccn2)CC1	158945	ZUNGTEUNVMHDIX-UHFFFAOYSA-N	193.250	0.685	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCCNC1=O	173698	DUMNOWYWTAYLJN-ZCFIWIBFSA-N	171.196	0.076	0	50	ACAA	in-vitro
NC(=O)N1CCCCC1	335494	JSPCTNUQYWIIOT-UHFFFAOYSA-N	128.175	0.551	0	50	ACAA	
CC(C)(C)OC(=O)N1CC[C@@H](O)C1	403503	APCBTRDHCDOPNY-SSDOTTSWSA-N	187.239	0.988	0	50	ACAA	in-vitro
O=C1NC(=O)C2=C1CCCC2	1566266	AFJWMGOTLUUGHF-UHFFFAOYSA-N	151.165	0.513	0	50	ACAA	in-vitro
CN(CCO)Cc1ncccc1O	2022244	UNAOAABHBPDLMI-UHFFFAOYSA-N	182.223	0.211	0	50	ACAA	in-vitro
CSc1nnc(-c2ccco2)n1N	2508891	COVMNJKTCSHTIX-UHFFFAOYSA-N	196.235	0.974	0	50	ACAA	in-vitro
O=C(N[C@@H]1CCNC1)C(F)(F)F	2512482	MWYCOIQCRXURNA-SCSAIBSYSA-N	182.145	0.027	0	50	ACAA	in-vitro
NC[C@@H](O)CNCCc1ccccc1	3683767	AXDFSDRNUWNIJC-LLVKDONJSA-N	194.278	0.138	0	50	ACAA	
C/C(=C\C(=O)O)CC(=O)O	4712490	WKRBKYFIJPGYQC-DUXPYHPUSA-N	144.126	0.492	0	50	ACAA	endogenous,in-man
O=Cc1cncc(C(=O)O)c1	26459755	AXIRSRZETDXDQO-UHFFFAOYSA-N	151.121	0.592	0	50	ACAA	
O=c1nc(Cl)cc2n1CCN2	100671617	TWFJFNDXCRKLBS-UHFFFAOYSA-N	171.587	0.322	0	50	ACAA	
COC(=O)c1cc(F)cc(N)c1N	113982636	ADEDGAKMZOCLDK-UHFFFAOYSA-N	184.170	0.777	0	50	ACAA	
COC(=O)c1ccc(CCC(=O)O)[nH]1	115011442	MKIXIQIJLIBXKS-UHFFFAOYSA-N	197.190	0.819	0	50	ACAA	
C#C[C@](C)(O)c1nccs1	116666994	JJCFOOAPKUJAIV-ZETCQYMHSA-N	153.206	0.984	0	50	ACAA	in-vitro
CNC(=O)NCC1CCN(C)CC1	121934679	YQNLYVGOAVDYGM-UHFFFAOYSA-N	185.271	0.257	0	50	ACAA	
CCO[C@@]1(C(=O)O)CCOC1	160592215	PXVVXCMOGWWXJR-ZETCQYMHSA-N	160.169	0.267	0	50	ACAA	
OC[C@H]1C[C@H]1F	169241923	ZRQVQDAWPHHSMU-QWWZWVQMSA-N	90.097	0.337	0	50	ACAA	
C[C@@H]1C[C@H]2CNC[C@@H]12	200214396	QDGXELOERUPVID-VQVTYTSYSA-N	111.188	0.862	0	50	ACAA	
C=CC(=O)N[C@H]1C(=O)OCC1(C)C	200740339	DYMBMCIIEXGRKA-ZETCQYMHSA-N	183.207	0.240	0	50	ACAA	
CC(C)NNc1ccc(C(N)=O)cn1	536953401	JWEMEXACFDBXRZ-UHFFFAOYSA-N	194.238	0.505	0	50	ACAA	
C=CC(=O)N1C[C@@H]2C[C@]2(C(=O)O)C1	693315493	WXMYDSKYVPXGIK-RCOVLWMOSA-N	181.191	0.106	0	50	ACAA	
C[C@@H]1CN[C@H](C(=O)O)C[C@@H]1C	1857778563	VZXBDUPJXSQPSB-XVMARJQXSA-N	157.213	0.705	0	50	ACAA	
O=C1CCC(=O)N1CCc1cnc[nH]1	134525	JBNMZWMPILCIDZ-UHFFFAOYSA-N	193.206	0.101	0	50	ACAA	
CCOC(=O)C[C@@H](C)O	388764	OMSUIQOIVADKIM-RXMQYKEDSA-N	132.159	0.320	0	50	ACAA	endogenous,in-man
Cc1cccc(C[C@H](N)C(=O)O)c1	1652106	JZRBSTONIYRNRI-VIFPVBQESA-N	179.219	0.949	0	50	ACAA	in-vivo
COC[C@H](C)NC1CCN(C)CC1	2897664	POWQWFMHKZORAN-VIFPVBQESA-N	186.299	0.705	0	50	ACAA	
COC(=O)C1(N)CCCCC1	3030638	KRDTUMQGDPZWMF-UHFFFAOYSA-N	157.213	0.821	0	50	ACAA	in-vitro
Cc1nc(S)n[nH]1	5764944	OUZCWDMJTKYHCA-UHFFFAOYSA-N	115.161	0.402	0	50	ACAA	in-vitro
Nc1cnn(-c2ccccc2)c(=O)c1	5934638	FSMPZHMHKJEXDT-UHFFFAOYSA-N	187.202	0.815	0	50	ACAA	in-vitro
O=C(O)c1n[nH]c(Cl)n1	9142781	GDCBIQJUSRDOGR-UHFFFAOYSA-N	147.521	0.156	0	50	ACAA	
CC(=O)c1cnns1	12650588	JCFDTGKNKIPJCZ-UHFFFAOYSA-N	128.156	0.741	0	50	ACAA	in-vitro
Nc1cc(F)c2c(O)n[nH]c2c1	14983253	ONPNYWYDYDFKIN-UHFFFAOYSA-N	167.143	0.990	0	50	ACAA	
c1cc2cn[nH]c2cn1	14985617	KNYHISBJRQVMAZ-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
NCC1(Cn2ccnc2)CC1	19091845	BMPMBBWPKSTTIE-UHFFFAOYSA-N	151.213	0.622	0	50	ACAA	in-vitro
NNCc1cccc(F)c1	19171905	SAVAJKHGIQLPDD-UHFFFAOYSA-N	140.161	0.789	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1C=O	19481507	FQBOXJRHEZGATR-UHFFFAOYSA-N	124.143	0.839	0	50	ACAA	in-vitro
c1n[nH]c2c1CC1(CC2)OCCO1	34928964	OYRFOTULFRTQGH-UHFFFAOYSA-N	180.207	0.642	0	50	ACAA	
COC(=O)[C@H]1CC=CC[C@H]1N	39087899	PIPIDLZHXZUHIZ-NKWVEPMBSA-N	155.197	0.453	0	50	ACAA	
CS(=O)(=O)C[C@@H]1CCCNC1	40449884	YIFHCOIIDDBQCK-SSDOTTSWSA-N	177.269	0.031	0	50	ACAA	in-vitro
CCCC(=O)N1CC[C@@H](N)C1	50228719	LMHKSTWNVUBTEQ-SSDOTTSWSA-N	156.229	0.346	0	50	ACAA	
Cc1nccnc1[S@](C)=O	66322743	PBBIZCRERZBLCB-SNVBAGLBSA-N	156.210	0.522	0	50	ACAA	
C[C@H]1CN(CCCO)C(C)(C)CN1	67172981	AOASHRJSNYWCET-VIFPVBQESA-N	186.299	0.441	0	50	ACAA	
CO[C@@H]1CCN[C@@H](C)C1	146414520	OJWDYZDILBYSCB-NKWVEPMBSA-N	129.203	0.773	0	50	ACAA	in-vitro
Nc1nc2cc3c(cc2[nH]1)OCO3	199674131	WOIHSHXQQGYBGM-UHFFFAOYSA-N	177.163	0.874	0	50	ACAA	in-vitro
N[C@@H]1COC[C@H]1C1CC1	213552921	FPKONFBEIRRWPM-NKWVEPMBSA-N	127.187	0.370	0	50	ACAA	
CCCn1ccc(CC(=O)O)n1	218748727	NFWFACPSOUYRCM-UHFFFAOYSA-N	168.196	0.920	0	50	ACAA	
N[C@@H]1[C@H]2CC[C@H]3[C@H](N)[C@H]4CC[C@@H]1[C@@H]4[C@H]23	257355788	CRWVMKXCOPKRJS-CPZRQDORSA-N	192.306	0.953	0	50	ACAA	
C[C@H](CN(C)C)OCC(=O)O	713922505	CSDYDYXIJKXMMV-ZCFIWIBFSA-N	161.201	0.038	0	50	ACAA	
NS(=O)(=O)C[C@H]1CCC[C@H](F)C1	1535543381	GBSFVUCIYPJREN-BQBZGAKWSA-N	195.259	0.803	0	50	ACAA	
Cc1cc(C2CNC2)no1	1535851112	AGWJJXXOCWRENB-UHFFFAOYSA-N	138.170	0.670	0	50	ACAA	
C=CC(=O)NC1(c2cncn2C)CC1	1875366586	GAHIRAMZSDDRSI-UHFFFAOYSA-N	191.234	0.711	0	50	ACAA	
CC1(C)OC(=O)[C@@H](CC(=O)O)O1	388622	IDQOCLIWDMZKBZ-SCSAIBSYSA-N	174.152	0.139	0	50	ACAA	in-vitro
CCCNC(=O)/C=C/C(=O)O	1598260	KDUIBZJVAXYHPY-ONEGZZNKSA-N	157.169	0.153	0	50	ACAA	
O=C(O)C/C=C/CC(=O)O	1736714	YHGNXQAFNHCBTK-OWOJBTEDSA-N	144.126	0.492	0	50	ACAA	endogenous,in-man
C[C@H]1CCCN1	2031152	RGHPCLZJAFCTIK-YFKPBYRVSA-N	85.150	0.758	0	50	ACAA	in-vitro
C1CC1NC1CC1	2525585	JKWKFBUUNGGYBP-UHFFFAOYSA-N	97.161	0.901	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1	2555638	CQYBNXGHMBNGCG-CSMHCCOUSA-N	169.224	0.992	0	50	ACAA	in-vitro
O[C@H]1CC[C@H]2C[C@@H]12	5049664	DXESCHCZVDAYPL-JKUQZMGJSA-N	98.145	0.777	0	50	ACAA	
Cc1ncc(C)c(=O)[nH]1	15780577	HMOMINHDSCYPKH-UHFFFAOYSA-N	124.143	0.387	0	50	ACAA	
CC1=NO[C@](C)(C(=O)O)C1	19093280	SKHXMZPMVWJQQE-LURJTMIESA-N	143.142	0.626	0	50	ACAA	in-vitro
O=Cc1ccc(CN2CCOCC2)o1	19735636	ZQILSGYYJOBENS-UHFFFAOYSA-N	195.218	0.924	0	50	ACAA	in-vitro
CC(C)CN1CCOCC1	19943523	QKVSMSABRNCNRS-UHFFFAOYSA-N	143.230	0.975	0	50	ACAA	in-vitro
CNC(=O)CCc1cccc(N)c1	20221048	POBPZATWDRHOQA-UHFFFAOYSA-N	178.235	0.947	0	50	ACAA	in-vitro
C1C[C@]2(CCOC2)CN1	20439300	UGQAXUDFJWQPHM-ZETCQYMHSA-N	127.187	0.386	0	50	ACAA	in-vitro
NC[C@H]1Cc2ccccc2CN1	21984749	QQDYNQIMTRERLH-SNVBAGLBSA-N	162.236	0.660	0	50	ACAA	
Cc1nc(C(=O)O)c(C)[nH]1	34123137	QVXKYDAPVGBFJJ-UHFFFAOYSA-N	140.142	0.725	0	50	ACAA	in-vitro
O=c1[nH]c2cc(F)c(F)cc2c(=O)o1	34568600	NQOJGQBTBYIIDE-UHFFFAOYSA-N	199.112	0.760	0	50	ACAA	in-vitro
N=C(N)c1cc(O)cc(O)c1	34925599	LXCMFWXRKJJBDY-UHFFFAOYSA-N	152.153	0.382	0	50	ACAA	in-vitro
COC(=O)[C@H]1CSCCC1=O	35269706	MCUXKFHPGMEIIW-YFKPBYRVSA-N	174.221	0.482	0	50	ACAA	in-vitro
Cc1c(F)cccc1S(N)(=O)=O	36532600	JRHKRWDGHYRXIR-UHFFFAOYSA-N	189.211	0.782	0	50	ACAA	
C[C@H]1C[C@H](N)CCO1	59622642	QPXXGRHIYAAMDU-NTSWFWBYSA-N	115.176	0.513	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CC[C@@H](N)C1	78210734	GBSHHLOUZFKHSC-RNFRBKRXSA-N	157.213	0.677	0	50	ACAA	in-vitro
CC[C@@]1(CO)CCNC1	78676085	OZUSJCOWXGDRAT-SSDOTTSWSA-N	129.203	0.368	0	50	ACAA	
O[C@@H]1CCOC[C@H]1F	84239470	MSXRZCAECMOKSR-RFZPGFLSSA-N	120.123	0.106	0	50	ACAA	in-vitro
Cc1nc2nc[nH]c2cc1N	95635041	BLIBGQUYZAQULV-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	in-vitro
CC1CC(=O)CC(=O)C1	100007080	DMIIMPQQPXUKOO-UHFFFAOYSA-N	126.155	0.945	0	50	ACAA	in-vitro
NC(=O)c1cccc2c1CCC2=O	238626511	NINDOJBGHNMLTN-UHFFFAOYSA-N	175.187	0.914	0	50	ACAA	
C[C@@H]1C[C@H](O)c2nccn21	238855249	QYVWIEFTVUCTOJ-RITPCOANSA-N	138.170	0.881	0	50	ACAA	in-vitro
COCCOC[C@@H](N)C(F)(F)F	379318698	MJTVGODLIZMVQQ-RXMQYKEDSA-N	187.161	0.539	0	50	ACAA	
COc1nsc(OC)c1C=O	675050879	XGVLMVMAURBUSC-UHFFFAOYSA-N	173.193	0.973	0	50	ACAA	
C1=CC[C@@]2(CCOC2)NC1	950756215	ZSQCVVZXLKLGHN-QMMMGPOBSA-N	139.198	0.695	0	50	ACAA	
CN(C(N)=O)C1CCCC1	393613	ACDUDCAEVHSKOE-UHFFFAOYSA-N	142.202	0.940	0	50	ACAA	
CCn1nc(C)cc1C(=O)OC	2555773	QQCDTXYUOXYOTM-UHFFFAOYSA-N	168.196	0.998	0	50	ACAA	in-vitro
CC(=O)C(F)F	2581425	XHILZHAQBOLGFD-UHFFFAOYSA-N	94.060	0.841	0	50	ACAA	in-vitro
N[C@H]1CCCC1=O	4538568	XBPWUNNYJOLFGX-BYPYZUCNSA-N	99.133	0.067	0	50	ACAA	in-vitro
CC(C)CCN1C[C@@H](C(=O)O)CC1=O	6883265	SPCHGSSOWADNDH-QMMMGPOBSA-N	199.250	0.966	0	50	ACAA	in-vitro
C[C@H]1CNC(C)(C)CO1	11950131	HNEUNOOQVVWQNF-LURJTMIESA-N	129.203	0.773	0	50	ACAA	in-vitro
Cn1ccnc1C(=O)[C@H]1CCCNC1	19088752	MTHKDOTZRBJKEB-QMMMGPOBSA-N	193.250	0.602	0	50	ACAA	
CC[C@@H]1CCCCN1C(=O)C(=O)O	20204670	WOLBDXZFJZWYIC-SSDOTTSWSA-N	185.223	0.862	0	50	ACAA	
O=C(O)c1c[nH]c(=O)cc1Cl	85221888	VHAMXXDHIPPOHE-UHFFFAOYSA-N	173.555	0.727	0	50	ACAA	
CC(C)(Cc1c[nH]nn1)C(=O)O	168399153	NYEHBERLLTYABH-UHFFFAOYSA-N	169.184	0.458	0	50	ACAA	
Cn1ccc([S@@](=O)O)n1	205627566	OQDPDCJFZFBDGU-UHFFFAOYSA-N	146.171	0.001	0	50	ACAA	
O[C@H]1C[C@@H]2[C@@H]3C[C@H]4[C@H]([C@H](O)C[C@H]24)[C@H]13	248004327	SGJHAJIYHXLQSR-WIZBJQBLSA-N	180.247	0.630	0	50	ACAA	
Nc1ccccc1O[C@@H]1CC(=O)N1	299805163	APNCFNIALBXINB-SECBINFHSA-N	178.191	0.494	0	50	ACAA	
CC(C)(C)NC(=O)N[C@@H]1CC[C@@H](N)C1	307384738	JXDUOZGPSKGSPP-HTQZYQBOSA-N	199.298	0.964	0	50	ACAA	
COC(OC)c1n[nH]c(C)n1	503600476	KSXJDYDQFBBCLZ-UHFFFAOYSA-N	157.173	0.405	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2CCCN2C(=O)N1	1857778620	BESPWRZQRDPKFJ-WDSKDSINSA-N	184.195	0.017	0	50	ACAA	
O=C(O)C[C@H]1CCNC12CCC2	1857779930	APPOOWCEZSZQFJ-SSDOTTSWSA-N	169.224	0.993	0	50	ACAA	
C[C@@H](CCN(C)C)N(C)C	404465	AXFVIWBTKYFOCY-QMMMGPOBSA-N	144.262	0.888	0	50	ACAA	
O=c1[nH]c(=O)c2c(Cl)cccc2[nH]1	1578001	ASCKCOHWDCSDCN-UHFFFAOYSA-N	196.593	0.870	0	50	ACAA	in-vitro
OCCSCSCCO	1641197	GAECBAMNQFGJIM-UHFFFAOYSA-N	168.283	0.395	0	50	ACAA	
OCCN1CCCCCC1	1682062	VMRYMOMQCYSPHS-UHFFFAOYSA-N	143.230	0.855	0	50	ACAA	in-vitro
CNC1(C(=O)O)CCCC1	2567708	HENGJKIYGDMCLP-UHFFFAOYSA-N	143.186	0.603	0	50	ACAA	
Cc1ccc(C(=O)NCCO)cc1	3138367	XXWPLMBYQJUAQQ-UHFFFAOYSA-N	179.219	0.717	0	50	ACAA	
C[C@H](O)CF	6020693	WPUWNCWLDZMYSC-VKHMYHEASA-N	78.086	0.337	0	50	ACAA	in-vitro
Cn1cc(CC(=O)O)cn1	20442159	CVVXBWFAPQPDCQ-UHFFFAOYSA-N	140.142	0.047	0	50	ACAA	in-vitro
CCOC(=O)C1(O)CCCC1	36377986	GINOXNRTFZITQJ-UHFFFAOYSA-N	158.197	0.855	0	50	ACAA	
CCc1nnc(O)s1	67425283	PDPCVHUXVHMHOP-UHFFFAOYSA-N	130.172	0.806	0	50	ACAA	in-vitro
NC1(c2ccccc2)COC1	67802745	XISUWHJCLGQGMS-UHFFFAOYSA-N	149.193	0.871	0	50	ACAA	in-vitro
O=C1CCC[C@H]2[C@H]3CNC[C@H](C3)CN12	85923331	KWVYCGMBGRYVQH-AEJSXWLSSA-N	194.278	0.607	0	50	ACAA	
Cc1nnc(N2CCC(N)CC2)o1	118516734	SYAXEXNRBZBALY-UHFFFAOYSA-N	182.227	0.306	0	50	ACAA	
O=S1(=O)OC[C@@H]2CCCCN21	139536981	OYVIFLMZUOOUOL-LURJTMIESA-N	177.225	0.116	0	50	ACAA	
O=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@@H]12	141049899	RKZPDFAYYJDHJH-RULNZFCNSA-N	177.203	0.471	0	50	ACAA	
O=C(O)[C@H]1CCC[C@H](CO)C1	143220197	HUBFEJLVQNDNKY-BQBZGAKWSA-N	158.197	0.870	0	50	ACAA	
Cn1nccc1C(N)c1ccnn1C	163031062	WPADXGDATKEDBS-UHFFFAOYSA-N	191.238	0.202	0	50	ACAA	
C[C@@H]1CO[C@H]([C@@]2(C)OC[C@@H](C)O2)O1	215991134	FICWTLVEJOMXDX-HXFLIBJXSA-N	188.223	0.899	0	50	ACAA	
OC[C@]1(O)CCN(Cc2ccoc2)C1	306320196	JSBXDMVAXRIKSV-JTQLQIEISA-N	197.234	0.209	0	50	ACAA	
CC(F)(F)C1(CO)COC1	669385248	TXVGCQKLSATKID-UHFFFAOYSA-N	152.140	0.651	0	50	ACAA	
C=CC(=O)NCCNc1ncccn1	685944988	MVQRULSJOFRIMK-UHFFFAOYSA-N	192.222	0.191	0	50	ACAA	
CCOCCn1cnc(N)c1	685951030	BGZUELMGUATBJJ-UHFFFAOYSA-N	155.201	0.502	0	50	ACAA	
C=CC(=O)N1CC[C@H](O)C12CCC2	1875368044	LDHHRMZZVNAESY-QMMMGPOBSA-N	181.235	0.688	0	50	ACAA	
CCOC(=O)[C@@H]1CCCC1=O	160798	JHZPNBKZPAWCJD-ZCFIWIBFSA-N	156.181	0.919	0	50	ACAA	in-vitro
CN1CCC[C@@H]1CO	391249	VCOJPHPOVDIRJK-ZCFIWIBFSA-N	115.176	0.073	0	50	ACAA	in-vitro
CCOC(=O)c1cnco1	2527138	KRMORCCAHXFIHF-UHFFFAOYSA-N	141.126	0.851	0	50	ACAA	in-vitro
Cc1csc(CN)n1	3710557	OJEGLCVIHVSMMR-UHFFFAOYSA-N	128.200	0.910	0	50	ACAA	in-vitro
Nc1ccc([C@H]2CC(=O)NC2=O)cc1	3777836	AFLGSUFOCCZEEZ-MRVPVSSYSA-N	190.202	0.399	0	50	ACAA	in-vivo
O=C(O)C1CCC(C(=O)O)CC1	3848696	PXGZQGDTEZPERC-UHFFFAOYSA-N	172.180	0.962	0	50	ACAA	in-vitro
COC(=O)c1cc(C)n(C)n1	3851829	WOBRRDCECRRRGS-UHFFFAOYSA-N	154.169	0.515	0	50	ACAA	in-vitro
Cc1n[nH]cc1N	4244016	WMEWGPRHFFHUAV-UHFFFAOYSA-N	97.121	0.300	0	50	ACAA	in-vitro
COC[C@@H](N)c1ccnn1C	19091509	GVXSNDGQVGYILF-ZCFIWIBFSA-N	155.201	0.066	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CNCc2ccccc21	20282483	UZNKRPSOIPMUBF-SECBINFHSA-N	177.203	0.958	0	50	ACAA	biogenic,in-vitro
CCO[C@H](CC)CN	29865971	ZWIYYRFKXQLGRT-ZCFIWIBFSA-N	117.192	0.760	0	50	ACAA	
Cc1ccc(S(N)(=O)=O)c(F)c1	36532599	UXERBLNJMNMILD-UHFFFAOYSA-N	189.211	0.782	0	50	ACAA	in-vitro
Oc1nccc2c1nnc1ccnn12	38701004	UOWWPKVYCGFAAP-UHFFFAOYSA-N	187.162	0.378	0	50	ACAA	
CCOC(=O)C(=O)n1ccnc1	39255695	CAAIBUKGGKFUKU-UHFFFAOYSA-N	168.152	0.086	0	50	ACAA	
CC(C)[C@H](O)CCN	41166817	ZTKFDYZSGCIKNI-ZCFIWIBFSA-N	117.192	0.352	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)CCSC	54954611	ARJXIGOIOGJAKR-LURJTMIESA-N	177.269	0.630	0	50	ACAA	in-vitro,metabolite
Cc1nc2ncc3c(n2n1)CCC3	65364922	JZEBFWUEKNDVOI-UHFFFAOYSA-N	174.207	0.921	0	50	ACAA	
O=C(O)[C@@H]1CCn2nccc2C1	84312896	KUJZRPUKHKFPJV-ZCFIWIBFSA-N	166.180	0.530	0	50	ACAA	
CCCN1C[C@H](C(=O)OC)CC1=O	113466525	NABHMFIRGUWGTR-SSDOTTSWSA-N	185.223	0.418	0	50	ACAA	in-vitro
CCOC(=O)[C@H](O)[C@H](C)C(C)=O	138089060	UJBGDHMTJMGQQS-IYSWYEEDSA-N	174.196	0.136	0	50	ACAA	
COC(=O)[C@H]1C(=O)Nc2ccccc21	141033753	UISRSSRLHUXCQX-MRVPVSSYSA-N	191.186	0.895	0	50	ACAA	
Cc1cncc(NC(=O)CC(=O)O)c1	232081898	FSMNBACVSYMTAK-UHFFFAOYSA-N	194.190	0.803	0	50	ACAA	
O=C(O)c1cnc2cc[nH]c2n1	238673239	ZXRDIRDCONZPNK-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
CO[C@@H](CO)C1CCOCC1	238853168	IMOUWWHRKBFKQI-QMMMGPOBSA-N	160.213	0.420	0	50	ACAA	
CCOC(=O)[C@@H](N)c1ccns1	259467016	AXKDOIZPXAJNFB-LURJTMIESA-N	186.236	0.706	0	50	ACAA	
COC(=O)[C@H]1NCC12CCCC2	521398712	VYZGGBCASPWKOT-SSDOTTSWSA-N	169.224	0.692	0	50	ACAA	in-vitro
C[C@H]1CN(C2CCNCC2)C[C@@H](C)O1	299476	MYYJFAYHVMWIDI-AOOOYVTPSA-N	198.310	0.848	0	50	ACAA	in-vitro
CC(=O)c1cn(C)nc1C	375124	BRJHIUPNDYVERF-UHFFFAOYSA-N	138.170	0.931	0	50	ACAA	in-vitro
CC(C)CNCCO	1661232	VJWZYGQIJWDACM-UHFFFAOYSA-N	117.192	0.224	0	50	ACAA	in-vitro
CC[C@@H](C)C(=O)NCC(=O)O	3649875	HOACIBQKYRHBOW-RXMQYKEDSA-N	159.185	0.233	0	50	ACAA	endogenous,in-man
O=C(O)[C@@H]1[C@@H]2C=CC[C@@H]21	5031318	KAUUWVPNBGEFOG-NGJCXOISSA-N	124.139	0.893	0	50	ACAA	
CCCC(=O)N1CCC[C@H]1C(=O)O	5819594	PNRXXKVCHJXHPZ-ZETCQYMHSA-N	185.223	0.862	0	50	ACAA	in-vitro
O=C(O)Cc1cncs1	6499760	KOQNISNMBYPFKQ-UHFFFAOYSA-N	143.167	0.770	0	50	ACAA	in-vitro
CCCN	16052656	WGYKZJWCGVVSQN-UHFFFAOYSA-N	59.112	0.355	0	50	ACAA	endogenous,in-man
CCNC1CC1	19091987	ULEZWUGQDAQWPT-UHFFFAOYSA-N	85.150	0.758	0	50	ACAA	in-vitro
Nc1cc(C(=O)N2CCCC2)ccn1	19092972	REBIXQGJYXBIRH-UHFFFAOYSA-N	191.234	0.900	0	50	ACAA	in-vitro
NNc1ccnc(Cl)n1	21299563	NOTCVZXATRYXPI-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	in-vitro
COC(=O)C(C)(C)CC(=O)O	34440583	NENLLFGJFVVZEU-UHFFFAOYSA-N	160.169	0.660	0	50	ACAA	in-vitro
CCOC(=O)[C@H](CC)N(C)C	34924964	UEVIBTFAJWWRKS-ZETCQYMHSA-N	159.229	0.890	0	50	ACAA	
CC[C@H](N)c1cnccn1	37467057	UIIGJODTCNZNMA-LURJTMIESA-N	137.186	0.886	0	50	ACAA	in-vitro
Cc1nsnc1C(=O)O	38804045	UCOVZUMWLKAMJT-UHFFFAOYSA-N	144.155	0.545	0	50	ACAA	
CC(=O)c1ccc[nH]c1=O	39068796	PYKHYSXTVOVOHV-UHFFFAOYSA-N	137.138	0.578	0	50	ACAA	
CC(=O)Nc1cnccc1C=O	67172021	QXEFMYBPXJVIHG-UHFFFAOYSA-N	164.164	0.853	0	50	ACAA	in-vitro
COc1cnccc1CO	79006612	BAHUOCIALOMKRJ-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	
CS(=O)(=O)N[C@H]1C[C@H]2CC[C@H]1C2	101372914	VOJDCHSWESIWMR-FXQIFTODSA-N	189.280	0.724	0	50	ACAA	
OB1OCc2cc(Cl)ccc21	169981748	HMAFTPZYFJFEHK-UHFFFAOYSA-N	168.388	0.558	0	50	ACAA	investigational
OCC1([C@@H]2CCCCN2)CC1	215125584	WSVVKIRPBISXPU-QMMMGPOBSA-N	155.241	0.901	0	50	ACAA	
C[C@H]1CCN(Cc2nccc(N)n2)C1	225497632	NLBDKYUITNMONJ-QMMMGPOBSA-N	192.266	0.901	0	50	ACAA	
COC(=O)c1cc(Cl)[nH]n1	253496228	ZFNADPKSSZLUBR-UHFFFAOYSA-N	160.560	0.850	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCn2c(C)nnc2C1	259862979	SPJBFMCXNCZLOS-SSDOTTSWSA-N	195.222	0.322	0	50	ACAA	
O[C@]1(CF)CCCNCC1	261507832	MRIWBUNZEYWWCJ-SSDOTTSWSA-N	147.193	0.461	0	50	ACAA	
C=CC(=O)N[C@H]1CC12CC(O)C2	642875638	HLIGRPIJBLRZLE-CRMOQAEOSA-N	167.208	0.202	0	50	ACAA	
O=C1NC[C@H](O)CC12CCC2	714524181	XRGDSACXNTWKMO-ZCFIWIBFSA-N	155.197	0.038	0	50	ACAA	
C[C@]1(N)CCO[C@]12CC2(F)F	1535645629	LXHCNMXXGMVANQ-NTSWFWBYSA-N	163.167	0.902	0	50	ACAA	
C[C@@H](O)C(C)(C)O	402155	IDEOPBXRUBNYBN-SCSAIBSYSA-N	104.149	0.138	0	50	ACAA	in-vitro
COc1ccc(S(=O)(=O)O)cc1	2567234	IWYVYUZADLIDEY-UHFFFAOYSA-N	188.204	0.942	0	50	ACAA	in-vitro
COC(=O)/C=C(\Cl)CC(=O)OC	3074865	QDMDYMAXAZKWQJ-HYXAFXHYSA-N	192.598	0.845	0	50	ACAA	
CC[C@H](N)[C@H]1CCCCNC1=O	3683990	CNVMPJJEJBSDPB-SFYZADRCSA-N	170.256	0.640	0	50	ACAA	
CCCN1CCC[C@@H](C(N)=O)C1	4698329	UYRCHWMOBMMMGD-MRVPVSSYSA-N	170.256	0.594	0	50	ACAA	
CCOC(=O)c1nc[nH]c1N	5126301	NJMORFFDAXJHHM-UHFFFAOYSA-N	155.157	0.169	0	50	ACAA	in-vitro
Cc1noc([C@@H]2CCNC2)n1	12359741	AMTJXKSIHPLYQB-ZCFIWIBFSA-N	153.185	0.455	0	50	ACAA	in-vitro
O=C(O)CSCCN1CCCC1	19091192	UQDJUXAXQOVVLW-UHFFFAOYSA-N	189.280	0.900	0	50	ACAA	in-vitro
Nc1cccnc1-n1ccnc1	20285771	YZUACNPJPNGVMZ-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
O=C1OC[C@@H]2CCCCN12	25879554	OFJXJWVJNKEUCV-LURJTMIESA-N	141.170	0.991	0	50	ACAA	in-vitro
COc1cccc(NN)n1	34754624	BYKHMSRXEDLDRS-UHFFFAOYSA-N	139.158	0.376	0	50	ACAA	in-vitro
CO/C=C\[C@H]1OC(C)(C)OC[C@H]1O	43763201	AEZFMNMQORZYQB-ILFIBXKGSA-N	188.223	0.659	0	50	ACAA	
CC(=O)OCc1cc(=O)c(O)co1	62719298	MWPFSCIYGNZCJP-UHFFFAOYSA-N	184.147	0.409	0	50	ACAA	biogenic
COC(=O)Cn1cnc(Cl)n1	67425296	MSUOBKMEIQMTGP-UHFFFAOYSA-N	175.575	0.105	0	50	ACAA	in-vitro
CCc1n[nH]cc1C(=O)OC	114449541	KALVGVZQHHSRDA-UHFFFAOYSA-N	154.169	0.759	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCc2cccc(=O)n21	115478790	NVNDBUIYEOKTDY-ZETCQYMHSA-N	179.175	0.420	0	50	ACAA	
N#C[C@H]1C[C@H]1C(=O)O	118355462	MFCBCXRMDAOFOT-QWWZWVQMSA-N	111.100	0.231	0	50	ACAA	in-vitro
COC(=O)c1cc(CO)ccc1O	167444172	OQSQENCUBOZXBR-UHFFFAOYSA-N	182.175	0.671	0	50	ACAA	
C[C@@H](C(=O)O)[C@@H]1CCC(=O)N1C	213859945	IBOSQAKVRCLCMJ-RITPCOANSA-N	171.196	0.328	0	50	ACAA	
COC(=O)c1cnc2nc(N)oc2c1	261256523	CINOBAPGXYKOFP-UHFFFAOYSA-N	193.162	0.592	0	50	ACAA	
NC(=O)c1ccc(/C=C/C(=O)O)o1	521398714	ZNHUNKLEVGHOCV-DUXPYHPUSA-N	181.147	0.476	0	50	ACAA	
NC[C@H]1CC2(CCC2)CO1	536959082	XBNRVYDQDZEGRM-SSDOTTSWSA-N	141.214	0.904	0	50	ACAA	
C=CC(=O)Nc1cnn(COC)c1	863970824	VGDVAZGXBGSUIQ-UHFFFAOYSA-N	181.195	0.612	0	50	ACAA	
C=CC(=O)N[C@@H]1CCN(CC2CC2)C1	1353215056	QPPSIUNQXUUMNR-SNVBAGLBSA-N	194.278	0.773	0	50	ACAA	
C[C@]1(CN)CN(C2CCC2)C1=O	1536220074	GEJCMOVXNKCCJT-VIFPVBQESA-N	168.240	0.346	0	50	ACAA	
c1cc2c(c(-c3nn[nH]n3)c1)OCC2	1875328812	NLSVHUCWXJPEKO-UHFFFAOYSA-N	188.190	0.802	0	50	ACAA	
CNC(=O)c1cccc2ccnn12	1875354378	FZXAWUZLFHQKNY-UHFFFAOYSA-N	175.191	0.694	0	50	ACAA	
OC1CCOCC1	391950	LMYJGUNNJIDROI-UHFFFAOYSA-N	102.133	0.158	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCC[C@H]1O	392567	SNKAANHOVFZAMR-PHDIDXHHSA-N	144.170	0.622	0	50	ACAA	in-vitro
CC(=O)O[C@H](C)CN(C)C	393638	UNAHOIFQEOHOMU-ZCFIWIBFSA-N	145.202	0.500	0	50	ACAA	in-vitro
CC(C)C[C@@H]1NC(=O)[C@H](C)NC1=O	402831	DBJPZCJQDRPOME-BQBZGAKWSA-N	184.239	0.036	0	50	ACAA	biogenic,in-vitro
CN[C@@H](COC(C)(C)C)C(=O)O	2389801	DLTSMSCPUUWYDX-LURJTMIESA-N	175.228	0.474	0	50	ACAA	in-vitro
NCc1nnc2ccccn12	3349709	NXNFOXNYOMPDMW-UHFFFAOYSA-N	148.169	0.188	0	50	ACAA	in-vitro
Cc1cn[nH]c(=O)c1	17108644	MMDFKVYPOQFQHP-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	in-vitro
C[C@@H](CCN)N(C)C	19091972	HMNAAVUZNWPXDC-LURJTMIESA-N	116.208	0.285	0	50	ACAA	in-vitro
C[C@@H](N)c1cncnc1	20441648	GWCPZMRPJBYIFM-RXMQYKEDSA-N	123.159	0.496	0	50	ACAA	in-vitro
CN[C@H](CN1CC[C@@H](O)C1)C(C)C	22028377	OGYNUMDQAFUTND-NXEZZACHSA-N	186.299	0.297	0	50	ACAA	
C[C@H]1CCC[C@@]2(C1)NC(=O)NC2=O	22170118	VSQWPALSLHNNLG-RCOVLWMOSA-N	182.223	0.775	0	50	ACAA	
N[C@@H](CO)Cc1cccc(F)c1	33852987	ZALRUTRFOXROOU-SECBINFHSA-N	169.199	0.688	0	50	ACAA	
Nc1cccc2c1OCO2	38482055	KQMXPHISFRKBJP-UHFFFAOYSA-N	137.138	0.998	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccccc1CN	42684206	NKOMETMTMXTMLP-UHFFFAOYSA-N	185.248	0.549	0	50	ACAA	in-vitro
Nc1ncc(CCC(=O)O)s1	60276697	KWNMATRLTBXYKR-UHFFFAOYSA-N	172.209	0.743	0	50	ACAA	in-vitro
CCN1[C@H]2CC[C@H]1CNC2	113897420	ALGGPCBCKOVRKZ-YUMQZZPRSA-N	140.230	0.443	0	50	ACAA	
COC(=O)c1coc(CN)c1	128661789	UJHGFVLIPQVQJX-UHFFFAOYSA-N	155.153	0.525	0	50	ACAA	in-vitro
C[C@H]1NC[C@@H]1NC(=O)OC(C)(C)C	197355824	LXXPLHYWFLINDJ-RQJHMYQMSA-N	186.255	0.871	0	50	ACAA	
O=C1NC(=O)C2(C[C@H]3CC[C@@H](C3)C2)N1	238653216	IFIAXYXFJVHQES-BQBZGAKWSA-N	194.234	0.775	0	50	ACAA	
CC1(C)C[C@@H](C(=O)O)CO1	306147535	AUQQJHAKQFFPOB-RXMQYKEDSA-N	144.170	0.886	0	50	ACAA	
Cn1cccc1C(=O)N[C@@H]1CC[C@H]1O	335516810	FSPDFFOLSNSNPY-VXNVDRBHSA-N	194.234	0.278	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]2C[C@H](N)[C@@H]2C1	675050810	ZOGXLRQFAOGUOU-XUTVFYLZSA-N	169.224	0.533	0	50	ACAA	
NC[C@@]12CCC[C@@]1(CO)C2	1857783155	VCLYJBVSMFBGLS-YUMQZZPRSA-N	141.214	0.498	0	50	ACAA	
Cc1cncc(C(N)=O)c1	1562226	BCCUXBGEPLKSEX-UHFFFAOYSA-N	136.154	0.489	0	50	ACAA	in-vitro
CCCC[C@H](N)CC(=O)O	2124044	FUENJGFCFZKXBX-LURJTMIESA-N	145.202	0.979	0	50	ACAA	biogenic,in-vitro
Cn1cc(-c2cc(C(=O)O)no2)cn1	2538049	UPYDIDCKWXFZJZ-UHFFFAOYSA-N	193.162	0.773	0	50	ACAA	
NC(=O)/C=C\Cl	13386486	GDVYZGMAXSNLGM-UPHRSURJSA-N	105.524	0.224	0	50	ACAA	
N[C@@H]1CN2CCC1CC2	19202661	REUAXQZIRFXQML-SSDOTTSWSA-N	126.203	0.039	0	50	ACAA	in-vitro
COc1ccc(CO)nc1	39051636	YSGIZFIQWAPBLG-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
COc1ncc(CN)s1	39134483	JWUZBESCMDKWCP-UHFFFAOYSA-N	144.199	0.610	0	50	ACAA	
CCC(=O)Nc1cc[nH]c(=O)n1	115888339	XOQHOIUZXIJXQY-UHFFFAOYSA-N	167.168	0.118	0	50	ACAA	
Cc1ccn2nc(C(=O)O)nc2n1	141512320	NJJUFWDHTHTEKA-UHFFFAOYSA-N	178.151	0.131	0	50	ACAA	
CCCCNC(=O)NCC(C)(C)N	168381876	HMIZZRQRSJKLDP-UHFFFAOYSA-N	187.287	0.823	0	50	ACAA	
CCOC(=O)[C@@H]1CNCCC1(F)F	238796127	RTZFFPLJSYELAC-LURJTMIESA-N	193.193	0.794	0	50	ACAA	in-vitro
C[C@H]1CCNCC[C@]1(C)O	253612740	IXECQSOXTHJZIH-YUMQZZPRSA-N	143.230	0.757	0	50	ACAA	
CCOC(=O)c1c(C)c(OC)nn1C	257173840	YYWDZAAWMPTYFQ-UHFFFAOYSA-N	198.222	0.914	0	50	ACAA	
CC1(C)COC[C@@H]1CN	306425650	JMUMMXIWGYBLSN-LURJTMIESA-N	129.203	0.618	0	50	ACAA	
CC[C@H]1CNC(=O)[C@@H](C(=O)O)C1	521400655	OHCQFAJUOGVCMO-RITPCOANSA-N	171.196	0.233	0	50	ACAA	
CC(C)C[C@H](N)[C@]1(O)CCOC1	958528552	QKHPZDOOURNZPT-IUCAKERBSA-N	173.256	0.511	0	50	ACAA	
COC(=O)c1c(O)cccc1O	396094	WCQZCKUNZVMBDC-UHFFFAOYSA-N	168.148	0.884	0	50	ACAA	biogenic,in-vitro
OCc1cccc(CO)c1	406981	YWMLORGQOFONNT-UHFFFAOYSA-N	138.166	0.671	0	50	ACAA	in-vitro
OC[C@H]1CCCN(c2ncccn2)C1	771819	ALKWULXIMAKWHB-VIFPVBQESA-N	193.250	0.685	0	50	ACAA	
CC(=O)OC[C@@H](C)OC(C)=O	1701826	MLHOXUWWKVQEJB-RXMQYKEDSA-N	160.169	0.501	0	50	ACAA	endogenous,in-man
N[C@H]1CCCC[C@H]1N	3593790	SSJXIUAHEKJCMH-OLQVQODUSA-N	114.192	0.215	0	50	ACAA	world
CC(=O)[C@]1(C)CCOC1=O	3860942	VKDGCPFTXXDWQJ-ZETCQYMHSA-N	142.154	0.529	0	50	ACAA	biogenic,in-vitro
Nc1cccnc1N1CCNCC1	11919546	KZZRPCPYROZNOE-UHFFFAOYSA-N	178.239	0.073	0	50	ACAA	
Oc1ccc(-n2cnnc2)cc1	14988509	RIBPDWQKLGLSLS-UHFFFAOYSA-N	161.164	0.973	0	50	ACAA	in-vitro
O=C(O)c1cnc2ncccc2n1	16124652	MTLXFMCARORZEF-UHFFFAOYSA-N	175.147	0.723	0	50	ACAA	in-vitro
Cc1ccn[nH]c1=O	16697993	HBPUWDXGIIXNTF-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	
c1cnn(CC2CCNCC2)c1	19089506	ZLTMCLFJUNUCHO-UHFFFAOYSA-N	165.240	0.883	0	50	ACAA	in-vitro
CCNNCC	19168139	YCBOYOYVDOUXLH-UHFFFAOYSA-N	88.154	0.120	0	50	ACAA	in-vitro
C[C@@]1(O)CCOC1	33961342	OLCMEOZFMPJHCK-RXMQYKEDSA-N	102.133	0.158	0	50	ACAA	in-vitro
O=C1CSC1	39204351	DQOHDRDDPZNSQI-UHFFFAOYSA-N	88.131	0.302	0	50	ACAA	in-vitro
COCC[C@H]1CCCN1	57660770	XSVHOPJZMMLWKO-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	
CN1CC2(CCNCC2)CC1=O	72233231	CEJPLPLZSOYXQB-UHFFFAOYSA-N	168.240	0.218	0	50	ACAA	
NCc1ccc(F)c(N)c1	79387247	KXYSHPLPGOFUTJ-UHFFFAOYSA-N	140.161	0.867	0	50	ACAA	
Nc1ccc([C@@H]2NC(=O)NC2=O)cc1	166726517	MFHKSNGMTRHCHM-ZETCQYMHSA-N	191.190	0.149	0	50	ACAA	
C[Si](C)(C)c1nn[nH]c1C=O	169872728	KVVPQVQCUIOQKR-UHFFFAOYSA-N	169.260	0.162	0	50	ACAA	
C[C@H]1C[C@]2(CCN1)CCO2	261507294	HEUQSKHIHHZLRW-YUMQZZPRSA-N	141.214	0.917	0	50	ACAA	
NC(=O)c1cc2[nH]cnc2cc1F	306760586	WNEKXUJILXRHGD-UHFFFAOYSA-N	179.154	0.801	0	50	ACAA	
C[C@@H]1C[C@H](SCCO)C(=O)O1	307357138	WBVYKAYJWNRBJA-RITPCOANSA-N	176.237	0.416	0	50	ACAA	
NC1CC(n2cccn2)C1	702597763	UVECAGJZTSVGIY-UHFFFAOYSA-N	137.186	0.545	0	50	ACAA	
N[C@H](C1CC1)C(F)(F)CO	885239807	YLTPDDYLADJIOU-RXMQYKEDSA-N	151.156	0.351	0	50	ACAA	
Nc1cc(C(=O)O)ccc1O	157172	MRBKRZAPGUCWOS-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	endogenous,in-vitro
C1CC(N2CCOCC2)CCN1	299484	YYBXNWIRMJXEQJ-UHFFFAOYSA-N	170.256	0.071	0	50	ACAA	in-vitro
Cc1ccno1	1683906	AGQOIYCTCOEHGR-UHFFFAOYSA-N	83.090	0.983	0	50	ACAA	in-vitro
NNc1ncnc2ccccc12	1849184	QVKNQXCOGYNFPC-UHFFFAOYSA-N	160.180	0.915	0	50	ACAA	in-vitro
C[C@@H](N)C1CC1	2525582	IXCXVGWKYIDNOS-SCSAIBSYSA-N	85.150	0.744	0	50	ACAA	in-vitro
Cc1ccn([C@H](C)C(=O)O)n1	2549496	DITJIAJNAOGEPM-ZCFIWIBFSA-N	154.169	0.837	0	50	ACAA	in-vitro
NC(=O)[C@H]1Cc2ccccc2CN1	34781260	JFMNKDRNEZZRBW-SECBINFHSA-N	176.219	0.186	0	50	ACAA	in-vitro
CSCCC(=N)N	38063714	OXGHHAMQUZOZJR-UHFFFAOYSA-N	118.205	0.675	0	50	ACAA	in-vitro
COC(=O)c1ccc2ncnn2c1	38276421	VKWWOACWUHQYLZ-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	
O=C1NC2(CCOCC2)CO1	83965952	MUYYEMQRQGPOKF-UHFFFAOYSA-N	157.169	0.275	0	50	ACAA	
CCOC(=O)[C@H]1C[C@@H](O)C1	100044226	KTVUZBJHOAPDGC-IZLXSQMJSA-N	144.170	0.320	0	50	ACAA	
CCOC(=O)[C@H]1CC12CCNCC2	115751029	MSYHIJNSNXQIQS-MRVPVSSYSA-N	183.251	0.939	0	50	ACAA	
O=C1N[C@H](c2ccccc2)C[C@@H]1O	146931050	DOPBZSBDIOOTRP-IUCAKERBSA-N	177.203	0.609	0	50	ACAA	
O=C1[C@@H]2[C@H]3[C@@H](O)[C@H]4[C@@H]5C[C@@H]([C@H]2[C@@H]35)[C@@H]14	241132994	JNVWBGCXBWEFQC-BYIXFQRLSA-N	176.215	0.304	0	50	ACAA	
CCCNNc1cc(C(N)=O)ccn1	536954057	NADQCUCAKXZWEH-UHFFFAOYSA-N	194.238	0.507	0	50	ACAA	
COC12CC(CO)(C1)C2	585669963	FSPCSOJQLGGIAC-UHFFFAOYSA-N	128.171	0.548	0	50	ACAA	
COC(=O)c1ccc[nH]c1=O	169389	SILBTMNCGYLTOK-UHFFFAOYSA-N	153.137	0.162	0	50	ACAA	in-vitro
NC(=O)c1cccc(F)c1	406944	YPIGHNIIXYSPKF-UHFFFAOYSA-N	139.129	0.925	0	50	ACAA	in-vitro
O=C(O)C(=O)c1ccccc1	1529359	FAQJJMHZNSSFSM-UHFFFAOYSA-N	150.133	0.954	0	50	ACAA	endogenous,in-man
O=C1NC(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12	1762541	RIVOBMOBWMOLDJ-RNGGSSJXSA-N	165.192	0.305	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1C[C@@H]1C(=O)O	1767636	BRVQFDJETHFEQY-CRCLSJGQSA-N	158.153	0.270	0	50	ACAA	in-vitro
CCO[C@@H]1CCCNC1	6350765	RYNGVDXHFTWXDH-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	in-vitro
CC(C)C(=O)N1CCC[C@H](C(=O)O)C1	11891202	AQQXGLGQEUMZDG-QMMMGPOBSA-N	199.250	0.966	0	50	ACAA	in-vitro
CCn1cncc1C(=O)O	13483637	QXDVIFCTZBKLMY-UHFFFAOYSA-N	140.142	0.601	0	50	ACAA	in-vitro
COc1cccc(CNN)c1	19169052	UPLGQRHDYAHDRC-UHFFFAOYSA-N	152.197	0.659	0	50	ACAA	in-vitro
CCCCP(=O)(O)O	29786428	UOKRBSXOBUKDGE-UHFFFAOYSA-N	138.103	0.964	0	50	ACAA	in-vivo
COc1cc(O)cnc1OC	38534079	COWBNHGISFUPHE-UHFFFAOYSA-N	155.153	0.804	0	50	ACAA	in-vitro
CCOC(=O)N1C[C@H]2CCN[C@H]2C1	39125853	SULDDMOQJXWUNO-SFYZADRCSA-N	184.239	0.437	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@H]2O[C@@H]2C1	39283042	QCGKUFZYSPBMAY-DSYKOEDSSA-N	156.181	0.727	0	50	ACAA	in-vitro
Cc1cccc2c1N(C)C(=O)[C@H]2N	100094759	HGQLMLMRKXWVJO-QMMMGPOBSA-N	176.219	0.971	0	50	ACAA	in-vitro
O=Cc1cccc(-c2noc(=O)[nH]2)c1	113924372	CBAYJPQKYPVCHJ-UHFFFAOYSA-N	190.158	0.842	0	50	ACAA	
O[C@H]1CC[C@H]2C[C@H]1CN2	252515818	NVKHMNYOEYNRHY-ACZMJKKPSA-N	127.187	0.119	0	50	ACAA	
N[C@@H]1c2ccccc2CS1(=O)=O	256012030	XUQVJUHSNZHUJF-QMMMGPOBSA-N	183.232	0.572	0	50	ACAA	
C1CCN2C[C@@H](c3nn[nH]n3)C[C@H]2C1	521396186	PGRSRQOTFZDKNT-JGVFFNPUSA-N	193.254	0.542	0	50	ACAA	
C[C@@](O)(C[C@@H]1CO1)C1CC1	536949500	VUKPXJGFAMEIHP-HTQZYQBOSA-N	142.198	0.936	0	50	ACAA	in-vitro
C=CC(=O)N1CCc2nocc2C1	888098848	WQTPGZURTJVLEC-UHFFFAOYSA-N	178.191	0.745	0	50	ACAA	
c1ccn2nncc2c1	391481	AQWOIRBQLOOZGX-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	in-vitro
O=C(O)c1ccc(O)c(C(=O)O)c1	409242	BCEQKAQCUWUNML-UHFFFAOYSA-N	182.131	0.789	0	50	ACAA	biogenic,in-vitro
C[C@@H]1CCNC(=N)C1	1891073	GGDLOMFAKKVDPT-RXMQYKEDSA-N	112.176	0.983	0	50	ACAA	in-vivo
OC[C@@H]1CCC=CO1	2046389	XMICBFRKICBBKD-LURJTMIESA-N	114.144	0.671	0	50	ACAA	in-vitro
Cc1nonc1N1CCOCC1	3024878	KLDQOFVVCVOYIB-UHFFFAOYSA-N	169.184	0.215	0	50	ACAA	
c1cnc([C@H]2CCNC2)cn1	6476975	FKXFAWRHPGWZGE-ZETCQYMHSA-N	149.197	0.554	0	50	ACAA	
O=C(O)c1n[nH]c2c1CCCC2	6529827	LWXNHFZBFJMHGU-UHFFFAOYSA-N	166.180	0.987	0	50	ACAA	in-vivo
CCn1ccnc1	8294979	IWDFHWZHHOSSGR-UHFFFAOYSA-N	96.133	0.903	0	50	ACAA	in-vitro
CSc1nc(C)cc(=O)[nH]1	17957806	OCOHPSHRDKBGOZ-UHFFFAOYSA-N	156.210	0.800	0	50	ACAA	in-vitro
COc1c[nH]c(=S)[nH]c1=O	18202194	CDFYFTSELDPCJA-UHFFFAOYSA-N	158.182	0.441	0	50	ACAA	
CCN1CCC[C@@H]1C(=O)O	19787913	YNXFKYXSWNIWGO-ZCFIWIBFSA-N	143.186	0.555	0	50	ACAA	in-vitro
Nc1ccnc2c1OCCO2	24626831	JTNBYFVUXPHZIJ-UHFFFAOYSA-N	152.153	0.435	0	50	ACAA	in-vitro
Cc1nc(N)[nH]c1C	31891102	JUWWVCSNLLWQBL-UHFFFAOYSA-N	111.148	0.609	0	50	ACAA	
Cc1cnsn1	34925429	WCUMFMHNYNLLBE-UHFFFAOYSA-N	100.146	0.847	0	50	ACAA	
COc1cccc(CCN)n1	35569309	WEBZWISZCKYJDN-UHFFFAOYSA-N	152.197	0.591	0	50	ACAA	
Nc1nccc(C2CCNCC2)n1	43673958	FAWKNCWEOCFRFV-UHFFFAOYSA-N	178.239	0.526	0	50	ACAA	
CCCCN(C=O)CCO	44122828	QMRPBJIZVBTURS-UHFFFAOYSA-N	145.202	0.237	0	50	ACAA	
C[C@@H](SCCC(=O)O)C(=O)O	49854419	SIHCENGFXNSHNG-SCSAIBSYSA-N	178.209	0.667	0	50	ACAA	
Cc1ccc2c(c1)[C@@H](N)C(=O)N2	100133896	FUHGCDMBTBHYJA-MRVPVSSYSA-N	162.192	0.947	0	50	ACAA	in-vitro
CC12[C@@H]3C=CC(C=C[C@H]31)S2(=O)=O	101037197	ZSGOZKAWRKMKDJ-OMRMXDSLSA-N	182.244	0.914	0	50	ACAA	
NCCc1cccc(CC(=O)O)c1	140200743	NHJVLFAOSDNCOV-UHFFFAOYSA-N	179.219	0.815	0	50	ACAA	
CC1CC(C(=O)N2CC[C@@H](N)C2)C1	307520736	YGJXSCKDPGZVHU-AMDVSUOASA-N	182.267	0.592	0	50	ACAA	
C=CC(=O)N[C@@H]1CO[C@H](C)C1	402234516	VZIMORNZQBLLAL-RQJHMYQMSA-N	155.197	0.466	0	50	ACAA	
CNC(=O)NCc1cc(N)ccn1	887279035	VWSKZJQSSWDFCS-UHFFFAOYSA-N	180.211	0.093	0	50	ACAA	
C=CC(=O)N1CCN(C(C)=O)C[C@@H]1C	952887866	CUWUETVIPHOBJR-QMMMGPOBSA-N	196.250	0.252	0	50	ACAA	
COC(=O)[C@H]1CCSC12CNC2	1535642503	JNOUHTWNJSHIKM-ZCFIWIBFSA-N	187.264	0.255	0	50	ACAA	
C=CC(=O)N[C@H]1CC(=O)N(CCC)C1	1776007244	CXEOJTYXOYAENL-QMMMGPOBSA-N	196.250	0.300	0	50	ACAA	
COc1ccc(N)c(C(=O)O)c1	1715572	UMKSAURFQFUULT-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	in-vitro
CC[C@H](C)O	1850884	BTANRVKWQNVYAZ-BYPYZUCNSA-N	74.123	0.777	0	50	ACAA	endogenous,in-man
C[C@@H]1COCO1	2015910	SBUOHGKIOVRDKY-SCSAIBSYSA-N	88.106	0.379	0	50	ACAA	
C[C@@H](C(=O)O)N1C(=O)CSC1=O	3866149	KQBJNKYGGJWSCE-VKHMYHEASA-N	189.192	0.155	0	50	ACAA	
CC(=O)c1c(C)nc2ncnn2c1C	9306855	ZFXIRWCJPZRNJH-UHFFFAOYSA-N	190.206	0.944	0	50	ACAA	
Cc1cn(C)nc1C(=O)O	33836202	WYCQFCGAORZRDX-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	
CN(C)c1ncccc1CO	34084674	HMHBUFYQGHBUHZ-UHFFFAOYSA-N	152.197	0.640	0	50	ACAA	in-vitro
O=C1CC2CCN(CC2)C1	39078574	USMDCCKFBJQYKA-UHFFFAOYSA-N	139.198	0.671	0	50	ACAA	in-vitro
CCOC(=O)NC(=S)NC	40321608	ZVSZDIQLSVMMBI-UHFFFAOYSA-N	162.214	0.237	0	50	ACAA	
CC1=NNC(=O)[C@H](O)C12CCC2	66055246	BHXBHAMENVSCFG-LURJTMIESA-N	168.196	0.023	0	50	ACAA	
O=C1N[C@@H]2C=C[C@H]3C=C[C@H]3[C@H]12	71785462	GYPPRXMRVLHKHP-XUTVFYLZSA-N	147.177	0.473	0	50	ACAA	
Oc1ccc(-n2cnnn2)c(F)c1	115440873	VYAGUULWYRFBGD-UHFFFAOYSA-N	180.142	0.507	0	50	ACAA	
Cc1cc(=O)n(C[C@H]2CCCN2)[nH]1	219599434	YJLPIFPTLDDQJP-MRVPVSSYSA-N	181.239	0.237	0	50	ACAA	
C[C@H]1C[C@](O)(C(=O)O)C[C@@H](C)N1C	248023481	KIIIHZXVQXRPEX-QMSLJYSESA-N	187.239	0.305	0	50	ACAA	
C[C@@H]1CNCCC[C@]1(C)O	248081952	QKUWXLWUGJTCSX-SFYZADRCSA-N	143.230	0.757	0	50	ACAA	
CCn1ncc(C)cc1=O	306847484	LHUAKKDKGAVZAE-UHFFFAOYSA-N	138.170	0.572	0	50	ACAA	
OCc1cccnc1	1799	MVQVNTPHUGQQHK-UHFFFAOYSA-N	109.128	0.574	0	50	ACAA	biogenic,investigational
CC(C)(C)OC(=O)CC(=O)O	395595	NGGGZUAEOKRHMA-UHFFFAOYSA-N	160.169	0.803	0	50	ACAA	
CSCC[C@H](N)C(=O)O	1532529	FFEARJCKVFRZRR-BYPYZUCNSA-N	149.215	0.151	0	50	ACAA	endogenous,fda
CCCC[n+]1ccc(C(N)=O)cc1	1726530	AOAMQZFTFHKLKU-UHFFFAOYSA-O	179.243	0.873	0	50	ACAA	
Nc1nc(S)nc(S)c1N	2023799	IQGYCVKWCYGVBK-UHFFFAOYSA-N	174.254	0.218	0	50	ACAA	in-vitro
O=C(O)c1cccc(-n2cnnc2)n1	19090662	YTGGSAPHQNMVJC-UHFFFAOYSA-N	190.162	0.361	0	50	ACAA	in-vitro
COC(=O)N1CCCC[C@H]1C(=O)O	19815948	CPIPRBDFGPUWBK-LURJTMIESA-N	187.195	0.692	0	50	ACAA	in-vitro
C[C@@H]1CN2CCC[C@@H]2CN1	23162781	ZUILOGVUGKBLHW-HTQZYQBOSA-N	140.230	0.443	0	50	ACAA	in-vitro
O=C(O)C1CC(F)C1	60122315	LQXHCYIDZUPZNK-UHFFFAOYSA-N	118.107	0.819	0	50	ACAA	in-vitro
COC(=O)[C@H](O)CC(C)(C)C	61840723	XTFMANVWGYNMTQ-ZCFIWIBFSA-N	160.213	0.957	0	50	ACAA	in-vitro
COC(=O)c1ccc2nc(N)cn2c1	70635316	FNBNBXSSJORRFI-UHFFFAOYSA-N	191.190	0.703	0	50	ACAA	in-vitro
c1cc2nnnn2nc1NC1CC1	72117603	FQYMFXGBIITRCG-UHFFFAOYSA-N	176.183	0.094	0	50	ACAA	
C[C@@H]1CC[C@H](CO)NC1	104604160	VYCVKOAZOFPRAY-RNFRBKRXSA-N	129.203	0.367	0	50	ACAA	
O=C1Cc2cc(O)ccc2CCN1	146441687	LFDYHVHOUPBVDP-UHFFFAOYSA-N	177.203	0.607	0	50	ACAA	
NCC[C@]1(O)C[C@H]2CC[C@H]1C2	238856563	WGGNLGARTIFMDC-CIUDSAMLSA-N	155.241	0.886	0	50	ACAA	in-vitro
O=C1[C@@H]2[C@H]3[C@@H](O)[C@@H]4[C@H]1[C@H]1C[C@@H]4[C@@H]3[C@@H]21	241132997	JNVWBGCXBWEFQC-HNEJLIPKSA-N	176.215	0.304	0	50	ACAA	
CC1(C)OCC(F)(F)[C@@H]1O	665887180	KOTPHIBLCFMDQL-SCSAIBSYSA-N	152.140	0.791	0	50	ACAA	
C=CC(=O)N[C@@H]1CC(=O)N(CCC)C1	1776007243	CXEOJTYXOYAENL-MRVPVSSYSA-N	196.250	0.300	0	50	ACAA	
C1C[N@@]2C(C3CC3)[N@]2C1	1857524896	GKONZMHHYUXTPB-IUCAKERBSA-N	124.187	0.659	0	50	ACAA	
O=C(O)[C@@H]1CCC2(CCOCC2)NC1	1857781160	QOROYAYMNUCGQE-MRVPVSSYSA-N	199.250	0.620	0	50	ACAA	
COC(=O)C[C@@H]1CC(F)(F)CN1	1857782040	IQILIDOBXWXRLN-RXMQYKEDSA-N	179.166	0.547	0	50	ACAA	
O=c1nc(O)c2ccccc2o1	1098	OAYRYNVEFFWSHK-UHFFFAOYSA-N	163.132	0.894	0	50	ACAA	biogenic,world
CSc1nc(N)c2nccnc2n1	339530	SSVJGRRULYHDNM-UHFFFAOYSA-N	193.235	0.724	0	50	ACAA	
O=C1CCC[C@@H]2O[C@H]12	1571653	QKOHEJBTNOEACF-NTSWFWBYSA-N	112.128	0.507	0	50	ACAA	in-vitro
COC(=O)C1CCC(N)CC1	1728277	FFKGMXGWLOPOAO-UHFFFAOYSA-N	157.213	0.677	0	50	ACAA	in-vitro
COc1cccc(CO)n1	4352715	OPXGBIUWGAUTER-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
C[C@@H]1CC[C@H](O)[C@@H]1O	4577761	KANFKJUPLALTDB-NGJCXOISSA-N	116.160	0.138	0	50	ACAA	
CC(C)c1[nH][nH]c(=O)c1CCN	12404873	YWXPTHQMNOUPBY-UHFFFAOYSA-N	169.228	0.328	0	50	ACAA	in-vitro
CNC[C@@H]1CCCN(CCOC)C1	19088914	PJCPPFOHZHGUJK-JTQLQIEISA-N	186.299	0.564	0	50	ACAA	in-vitro
CCCn1ncnc1[C@@H](C)N	19091990	LRGLFDPIPHFWRJ-ZCFIWIBFSA-N	154.217	0.708	0	50	ACAA	in-vitro
c1cn(C2CNC2)cn1	39073661	VEMKUJOKEUNKTH-UHFFFAOYSA-N	123.159	0.027	0	50	ACAA	in-vitro
CC1(C)C[C@H](O)[C@@H](CO)C1	45071479	WCLJXSYHQSBPIU-RQJHMYQMSA-N	144.214	0.776	0	50	ACAA	
Cc1ncc(CN)n1C	45206338	YGAHXOAPDMHPMD-UHFFFAOYSA-N	125.175	0.187	0	50	ACAA	in-vitro
OCc1c[nH]c(-c2cccnc2)n1	62820465	ZQUHCDVHEIWISM-UHFFFAOYSA-N	175.191	0.964	0	50	ACAA	
CC(=O)OCCN1CCCC1=O	71773217	FWZALIHLFUDLNV-UHFFFAOYSA-N	171.196	0.172	0	50	ACAA	
OCc1ccncc1CO	81914896	UOBHUUYYDVWYLI-UHFFFAOYSA-N	139.154	0.066	0	50	ACAA	in-vitro
Cc1noc(C(C)(C)CN)n1	124974656	NLIJXQFEQWQNAD-UHFFFAOYSA-N	155.201	0.614	0	50	ACAA	
C#CCOCCOCCC(=O)O	222188625	NNWHATPXNWOQKD-UHFFFAOYSA-N	172.180	0.128	0	50	ACAA	
Nc1snc2nccnc12	224485041	KXLHFWQFCMNKNJ-UHFFFAOYSA-N	152.182	0.669	0	50	ACAA	
CC1(C)CO[C@@H]1CN	238235033	NCPHDIBQJSWLLO-RXMQYKEDSA-N	115.176	0.370	0	50	ACAA	
COc1cnc(CN)c(C)c1	238405389	AZCYXVZUAKMYPQ-UHFFFAOYSA-N	152.197	0.857	0	50	ACAA	
OC[C@@H]1[C@H](CO)[C@@H]2[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@H]2[C@@H]5[C@@H]41	247938394	OTOALFRAOJIXOA-CGHWFEIYSA-N	192.258	0.201	0	50	ACAA	
O=C1C[C@H](C(=O)O)[C@H]2CCCC[C@H]2N1	250836579	KZIFWTRFOOLYIE-GJMOJQLCSA-N	197.234	0.766	0	50	ACAA	
Nc1cc(C(=O)O)ncc1F	307528664	KURRXXFKJGCBOT-UHFFFAOYSA-N	156.116	0.501	0	50	ACAA	
CS(=O)(=O)N1[C@@H]2CCC[C@H]21	536951134	PNGBNICGOGXNHF-PHDIDXHHSA-N	161.226	0.183	0	50	ACAA	
C[C@H](C(=O)N1CCC(=O)N1)C(C)(C)C	675070125	PYZOQGULKVLQDT-SSDOTTSWSA-N	198.266	0.932	0	50	ACAA	
COC(=O)c1c(C=O)ccn1C	2325904078	VSIMHMSWAMJOPE-UHFFFAOYSA-N	167.164	0.624	0	50	ACAA	
C[C@@H](CO)CC[C@](C)(O)CO	1631197	ZLCKVFFTASJQTA-SFYZADRCSA-N	162.229	0.138	0	50	ACAA	
COC(=O)c1cnc(Cl)cn1	2382585	CVVMLRFXZPKILB-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
CSc1nnc(C(F)F)n1N	2536954	LJWSXFAXCIECMR-UHFFFAOYSA-N	180.183	0.651	0	50	ACAA	in-vitro
CC(C)(F)C(=O)O	4255919	NZDOWZQRNZLBOY-UHFFFAOYSA-N	106.096	0.819	0	50	ACAA	in-vitro
Cn1nnc(-c2cccc(N)c2)n1	14988503	MQGHNXCWKDXJLP-UHFFFAOYSA-N	175.195	0.459	0	50	ACAA	in-vitro
CCNC[C@@H]1CCN(CC)C1	19091624	JMAGSGRQNWLQKT-VIFPVBQESA-N	156.273	0.938	0	50	ACAA	in-vitro
CCOC(=O)C1=C(O)CCN(C)C1	19884024	XGCYCBYLTOCAQB-UHFFFAOYSA-N	185.223	0.697	0	50	ACAA	
CC(C)(C)OC(=O)N1CC2(CNC2)C1	32914875	KVOUHLVOTMOJBS-UHFFFAOYSA-N	198.266	0.827	0	50	ACAA	in-vitro
C[C@@H]1N[C@H](C)[C@H](C)N[C@@H]1C	35052418	ICGDKKACLISIAM-SOSBWXJGSA-N	142.246	0.733	0	50	ACAA	
Nc1cccc([C@@H]2CNC(=O)C2)c1	38363242	ZZPPSRMRIPWGTL-QMMMGPOBSA-N	176.219	0.872	0	50	ACAA	in-vitro
NC1CC(F)C1	68577113	APCSZMINSACNSQ-UHFFFAOYSA-N	89.113	0.446	0	50	ACAA	in-vitro
NCc1cc(C(F)(F)F)[nH]n1	72209522	LLYMWMOKKONGOI-UHFFFAOYSA-N	165.118	0.887	0	50	ACAA	
OCc1nccn2cccc12	95743285	SQMUSQJRSXDTCG-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	
CC1CCC(O)(CO)CC1	132777873	XAQVBIBXZCFNDI-UHFFFAOYSA-N	144.214	0.920	0	50	ACAA	
COc1cccc2c(=O)nc(N)[nH]c12	196679994	DBPBOXADXAQLHU-UHFFFAOYSA-N	191.190	0.514	0	50	ACAA	
COC(=O)[C@](O)(CN)c1ccccc1	218776890	UIFOWOCVQMAUBZ-JTQLQIEISA-N	195.218	0.006	0	50	ACAA	
Nc1cnccc1-n1ccnn1	225571653	FXHAULYRUGTLES-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	
CC(C)NC(=O)NCC1(N)CCCC1	656474096	OPBSIRYWKCDFDX-UHFFFAOYSA-N	199.298	0.966	0	50	ACAA	
C=CC(=O)NC[C@H]1CCOC[C@H]1C	952884408	BYKQVWUPILWDFD-RKDXNWHRSA-N	183.251	0.961	0	50	ACAA	
Cn1cncc1[C@@H](N)C1(O)CCC1	958528956	ZUYHDJCWIGOSCW-MRVPVSSYSA-N	181.239	0.335	0	50	ACAA	
COC(=O)Cc1nc(N)sc1C	168175	LJTGLNPZNUZMIZ-UHFFFAOYSA-N	186.236	0.749	0	50	ACAA	in-vitro
CC(C)NC(N)=O	1652952	LZMATGARSSLFMQ-UHFFFAOYSA-N	102.137	0.063	0	50	ACAA	in-vitro
NC(=O)C1CCCC1	1747068	XRLDSWLMHUQECH-UHFFFAOYSA-N	113.160	0.662	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)cc1O	2575235	QQOXBFUTRLDXDP-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	in-vitro
NC(=O)N[C@@H](C(=O)O)c1ccccc1	3111988	GIOUOHDKHHZWIQ-SSDOTTSWSA-N	194.190	0.481	0	50	ACAA	in-vitro
OCCC1CCNCC1	4716361	LDSQQXKSEFZAPE-UHFFFAOYSA-N	129.203	0.368	0	50	ACAA	in-vitro
CCOC(=O)CSC(=N)N	5315506	ZXLWFDAADIYVKO-UHFFFAOYSA-N	162.214	0.176	0	50	ACAA	
FC(F)(F)c1nnn[nH]1	6523903	FOEPLOQMUWYHBM-UHFFFAOYSA-N	138.052	0.219	0	50	ACAA	in-vitro
Sc1ncc2[nH]cnc2n1	12955987	HDBQZGJWHMCXIL-UHFFFAOYSA-N	152.182	0.642	0	50	ACAA	in-vitro
CCOC(=O)c1cnc(C)nc1	14593175	OTCUHRIIVIPBID-UHFFFAOYSA-N	166.180	0.962	0	50	ACAA	in-vitro
CNC(=O)C1(N)CCCCC1	19485965	FALQUGITXCDROJ-UHFFFAOYSA-N	156.229	0.394	0	50	ACAA	in-vitro
CC(C)(C)N1C[C@H](N)CC1=O	20440507	ZXKDFJHWRPDCJR-ZCFIWIBFSA-N	156.229	0.345	0	50	ACAA	in-vitro
CC(=O)N1CCC(C(=O)N(C)C)CC1	20443117	GNOSSWGJSXNRJG-UHFFFAOYSA-N	198.266	0.333	0	50	ACAA	
N[C@@H]1CNCc2ccccc21	20971893	NMDRYJXTOWQUBS-SECBINFHSA-N	148.209	0.790	0	50	ACAA	
Nc1cccc(CN2CCNCC2)c1	39115504	WQJUXLSPLDPDDF-UHFFFAOYSA-N	191.278	0.674	0	50	ACAA	in-vitro
C1CO[C@]2(C1)CCNC2	82836203	TUDSQZVIXYHEHF-SSDOTTSWSA-N	127.187	0.529	0	50	ACAA	in-vitro
O[C@H]1[C@H]2C=C[C@H]3[C@@H](O)[C@H]4C=C[C@@H]1[C@H]4[C@@H]23	101141713	BBYMDRRLRABZQO-KQJSWNCZSA-N	190.242	0.572	0	50	ACAA	
Cn1nc(C=O)cc1Cl	143880301	BCRFXGVLDOAKMG-UHFFFAOYSA-N	144.561	0.886	0	50	ACAA	
CN(C)CC1(F)CCNCC1	212092934	NLSQKLJDFAFTQW-UHFFFAOYSA-N	160.236	0.640	0	50	ACAA	
CC(=O)NCc1ccno1	226265173	ZYTDHOXFWPEQET-UHFFFAOYSA-N	140.142	0.311	0	50	ACAA	
O=C(O)[C@H]1CC2(CCNCC2)CO1	238642633	NLLPTHLUWIPXCQ-SSDOTTSWSA-N	185.223	0.230	0	50	ACAA	
CCc1cc(NC(C)=O)n(C)n1	306596437	VJBJXEIBJGPETG-UHFFFAOYSA-N	167.212	0.941	0	50	ACAA	
CNC(=O)c1cc(CN(C)C)c[nH]1	1875321365	GCNJFYLVCIEGDR-UHFFFAOYSA-N	181.239	0.436	0	50	ACAA	
O=C(O)CSc1ncccn1	155904	NIEOYUNNKKAQKI-UHFFFAOYSA-N	170.193	0.653	0	50	ACAA	in-vitro
CN1[C@H]2CC[C@@H]1CC(N)C2	158261	HJGMRAKQWLKWMH-IEESLHIDSA-N	140.230	0.570	0	50	ACAA	
Cn1nc2c(c1C(=O)O)CCCC2	385079	JPFHYMMFZMXFMY-UHFFFAOYSA-N	180.207	0.997	0	50	ACAA	in-vitro
CCCCO	1530354	LRHPLDYGYMQRHN-UHFFFAOYSA-N	74.123	0.779	0	50	ACAA	endogenous,in-man
CCOC(=O)C1(N)CCCC1	1700229	NLLGKNYQDQBMFW-UHFFFAOYSA-N	157.213	0.821	0	50	ACAA	in-vitro
CC(=O)C1(C(C)=O)CC1	1705696	KLELEQGKTUGEPV-UHFFFAOYSA-N	126.155	0.945	0	50	ACAA	in-vitro
N[C@H](CCCCC(=O)O)C(=O)O	2169351	JUQLUIFNNFIIKC-RXMQYKEDSA-N	175.184	0.043	0	50	ACAA	endogenous,in-man
OC1CCN(C2CCNCC2)CC1	2559686	LPCZFCQMWDLPAV-UHFFFAOYSA-N	184.283	0.195	0	50	ACAA	
O=C1OC[C@@]2(c3ccccn3)C[C@@H]12	7498643	PKMRSAWOGMFTNH-XVKPBYJWSA-N	175.187	0.896	0	50	ACAA	
C[C@@H](N)Cc1ccncc1	11570830	SCMJZBZLSWJQJO-SSDOTTSWSA-N	136.198	0.971	0	50	ACAA	in-vitro
CCOc1cc(N)nc(N)n1	12344003	MMTAQMVXGXVICH-UHFFFAOYSA-N	154.173	0.040	0	50	ACAA	
Nc1nc2ccccc2c(=O)[nH]1	13514509	SDTFBAXSPXZDKC-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	in-vivo
CC[C@H](N)c1cnn(C)c1	19090653	VVWSKQUHMPDXEV-ZETCQYMHSA-N	139.202	0.830	0	50	ACAA	in-vitro
Cn1ccc(C=O)cc1=O	22199967	UYQGRCCIACNIES-UHFFFAOYSA-N	137.138	0.198	0	50	ACAA	in-vitro
O=c1[nH]c(=O)c2ccsc2[nH]1	38890790	JGOOQALRLGHKIY-UHFFFAOYSA-N	168.177	0.278	0	50	ACAA	in-vitro
NCc1ncc(Cl)cn1	39052222	HLLBMNORHOVEHX-UHFFFAOYSA-N	143.577	0.589	0	50	ACAA	in-vitro
CC(=O)c1nccnc1N	39068775	BINLYLSVKLIJDA-UHFFFAOYSA-N	137.142	0.261	0	50	ACAA	
COc1cc(SN)nc(OC)n1	39090315	QHRXQSNQDBNJMN-UHFFFAOYSA-N	187.224	0.460	0	50	ACAA	
CC[C@H]1C[C@@H]1N	39348468	GAZWKJNMLLGPKV-WHFBIAKZSA-N	85.150	0.744	0	50	ACAA	
c1nc(C2CCNCC2)no1	60393377	ORFXJJVVHVUFCG-UHFFFAOYSA-N	153.185	0.537	0	50	ACAA	
COC(=O)[C@H](N)c1cscn1	126503121	IICCPGIJBMOLOJ-RXMQYKEDSA-N	172.209	0.316	0	50	ACAA	
CCOC(=O)c1cn2[nH]ccc2n1	211343695	XZAVNVFABCFENW-UHFFFAOYSA-N	179.179	0.839	0	50	ACAA	
C[C@@H](C(=O)O)n1cnc(Cl)n1	223249918	GSZTVLHCBSNHHJ-VKHMYHEASA-N	175.575	0.577	0	50	ACAA	
C=CC(=O)N1CCC[C@H](C(=O)NC)C1	232280593	NSMHXGJVRAWHHJ-QMMMGPOBSA-N	196.250	0.157	0	50	ACAA	
CN1CC[C@H]2NCC[C@H]2C1	238855930	UFTKWLHJIFCQPP-JGVFFNPUSA-N	140.230	0.300	0	50	ACAA	in-vitro
C[C@H]1C[C@H](N[C@H](C)CO)C[C@@H](C)O1	238856207	VKCKFUNRTDLFLI-DOLQZWNJSA-N	187.283	0.913	0	50	ACAA	
COC(=O)[C@H]1CC2(CCC2)CN1	256049798	BLYMNLNQKSVGCK-SSDOTTSWSA-N	169.224	0.692	0	50	ACAA	
N[C@H](C(=O)O)C12CC(C1)C2	307177854	IPZOLHVNGOSCLN-KPPVHYKDSA-N	141.170	0.198	0	50	ACAA	
C[C@]12C=CS(=O)(=O)N1CCC2	1535404841	KLRNTAITUALSFC-ZETCQYMHSA-N	173.237	0.698	0	50	ACAA	
CC[C@H](N)[C@@H](C)CN(C)C	1857787378	ZXYNKTYDSDUCCI-YUMQZZPRSA-N	144.262	0.921	0	50	ACAA	
NCCc1ccc(C(=O)O)nc1	2325893505	WZICPXUHSRPLME-UHFFFAOYSA-N	166.180	0.281	0	50	ACAA	
O=C(c1ccccc1)N1CCNCC1	235748	VUNXBQRNMNVUMV-UHFFFAOYSA-N	190.246	0.732	0	50	ACAA	in-vitro
CCC(=O)COC(C)=O	393908	LHGWJCBYBIICPP-UHFFFAOYSA-N	130.143	0.529	0	50	ACAA	in-vitro
Cc1nn(CC(=O)O)c(C)c1C	873759	JLOSUQPSMGZCON-UHFFFAOYSA-N	168.196	0.893	0	50	ACAA	in-vitro
Cn1ccc(C(=O)O)n1	1088696	YBFIKNNFQIBIQZ-UHFFFAOYSA-N	126.115	0.118	0	50	ACAA	in-vitro
COc1ncc(F)cc1CO	2539943	WLQOYKNNKFBSOK-UHFFFAOYSA-N	157.144	0.722	0	50	ACAA	in-vitro
NCC1CCC(C(N)=O)CC1	2541485	RSILLSRLAWUTAY-UHFFFAOYSA-N	156.229	0.237	0	50	ACAA	in-vitro
O[C@H]1CS[C@@H](O)CS1	3861334	YUIOPHXTILULQC-QWWZWVQMSA-N	152.240	0.103	0	50	ACAA	endogenous,in-man
CCCCN[C@@H]1CCS(=O)(=O)C1	3865818	DROVFJSAGGLUJN-MRVPVSSYSA-N	191.296	0.563	0	50	ACAA	in-vitro
COC(=O)c1ccnc(C(=O)O)c1	5915015	AWYZUHWYUSSDAI-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	in-vitro
COc1cccnn1	6424941	ASFHDLDAWYTMJS-UHFFFAOYSA-N	110.116	0.485	0	50	ACAA	in-vitro
CCOC(=O)c1cc[nH]n1	18161725	MSPOSRHJXMILNK-UHFFFAOYSA-N	140.142	0.586	0	50	ACAA	in-vitro
c1cc(C2CCNCC2)n[nH]1	19685960	FCKYIGWJVZIPLK-UHFFFAOYSA-N	151.213	0.877	0	50	ACAA	
NCc1cccc(C(N)=O)c1	19722424	HYHLWVJLJXARGY-UHFFFAOYSA-N	150.181	0.244	0	50	ACAA	in-vitro
O=C(O)c1ccn2c1[C@@H](C(=O)O)CC2	21299893	YVNBPFCIKDDTSM-LURJTMIESA-N	195.174	0.758	0	50	ACAA	
c1cnc2ccnn2c1	35975549	LDIJKUBTLZTFRG-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	in-vitro
CCOC(=O)c1cccn1N	39057702	NIDJDASEHIKVCF-UHFFFAOYSA-N	154.169	0.379	0	50	ACAA	in-vitro
CC(=O)CCN1CCN(C(C)=O)CC1	40571952	ZNXCOBWUULALLI-UHFFFAOYSA-N	198.266	0.130	0	50	ACAA	
CN(CCO)CCOc1ccccc1	49633606	HYGYCZYEPMSPAP-UHFFFAOYSA-N	195.262	0.990	0	50	ACAA	
CCOC(=O)c1cc[nH]c(=O)c1O	91693051	SMGWTFKTEJPFCA-UHFFFAOYSA-N	183.163	0.257	0	50	ACAA	
Cn1ncc2nc(Cl)nc(O)c21	97757493	HEVALVXRWWOOAZ-UHFFFAOYSA-N	184.586	0.722	0	50	ACAA	in-vitro
COC[C@@H]1CCCCNC1=O	159835754	XNFASNFABZSOBO-ZETCQYMHSA-N	157.213	0.549	0	50	ACAA	in-vitro
C1N[C@H]2CSC[C@H]1C2	213560010	JQBGIGGOBGYYSC-NTSWFWBYSA-N	129.228	0.711	0	50	ACAA	
CC1(C)[C@H](O)[C@H]2CCO[C@H]21	216330103	HASPJWYKJWCIDG-FSDSQADBSA-N	142.198	0.792	0	50	ACAA	in-vitro
C=CC(=O)N[C@@H]1CCOC[C@H]1C	301036604	UIEDGDYPEYVHTC-HTQZYQBOSA-N	169.224	0.714	0	50	ACAA	
CC(C)[C@H](N)[C@]1(O)COC(C)(C)C1	958527978	KCOYGBSHHOVLQW-WCBMZHEXSA-N	187.283	0.900	0	50	ACAA	
C[C@@H](C[C@@H](N)C(=O)O)C(F)(F)F	1580835	XFGVJLGVINCWDP-IUYQGCFVSA-N	185.145	0.987	0	50	ACAA	in-vitro
CN(C)C=S	1594591	SKECXRFZFFAANN-UHFFFAOYSA-N	89.163	0.505	0	50	ACAA	in-vitro
CCO[C@H](O)C(F)(F)F	1692441	KLXJPQNHFFMLIG-VKHMYHEASA-N	144.092	0.904	0	50	ACAA	in-vitro
CC(C)OCCN	2556906	USECIYVEPXUVHT-UHFFFAOYSA-N	103.165	0.370	0	50	ACAA	in-vitro
COc1ccccc1[C@@H](N)CO	12404645	XOHKELIJPISIBB-QMMMGPOBSA-N	167.208	0.687	0	50	ACAA	in-vitro
Cc1noc([C@@H]2CCCN2)n1	19089597	HVPGJKMIHQOPDG-LURJTMIESA-N	153.185	0.803	0	50	ACAA	in-vitro
CN1CCN(C)C1(F)F	19321006	MGDCBOKBTJIJBT-UHFFFAOYSA-N	136.145	0.414	0	50	ACAA	
CNCC1CC1	20037429	BFPMCZWKUSUMKE-UHFFFAOYSA-N	85.150	0.616	0	50	ACAA	in-vitro
Cc1nnc(CN)s1	26461330	BPPLZEYBPSFHTO-UHFFFAOYSA-N	129.188	0.305	0	50	ACAA	in-vitro
COC(=O)[C@H](N)C1CCSCC1	35629961	CAQGEFRXSFRKJL-SSDOTTSWSA-N	189.280	0.630	0	50	ACAA	
COC[C@H](C)CN	36678251	QKCOKEIMHOFEHO-RXMQYKEDSA-N	103.165	0.228	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CNC[C@H](C)C1	39088039	HJPYJRXRHXOATI-RQJHMYQMSA-N	157.213	0.405	0	50	ACAA	in-vitro
O=C(O)c1cnn2c1CCC2	40435252	CCRGDNIETIHGAG-UHFFFAOYSA-N	152.153	0.528	0	50	ACAA	in-vitro
CNC(=O)c1cccc2c1OCCO2	70191248	JQFWIUGJNDZNSJ-UHFFFAOYSA-N	193.202	0.817	0	50	ACAA	
O=[S@@](O)c1cccc2nonc12	150202212	HZBKEFLIPAGWJV-UHFFFAOYSA-N	184.176	0.803	0	50	ACAA	
CC1=C(O)[C@@H](C)OC1=O	169611425	YDFWUMWMONMZLA-SCSAIBSYSA-N	128.127	0.764	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23	239433958	YUOZAHBGIJALKD-DVKNGEFBSA-N	152.149	0.152	0	50	ACAA	
CC(C)[C@@H]1CNC(=O)[C@H](C(=O)O)C1	521400548	LKPCHHHGMFJZLO-NKWVEPMBSA-N	185.223	0.479	0	50	ACAA	
NCC[C@@H]1CCN(Cc2ccon2)C1	723702184	YOFPQGDCWDHOLY-SECBINFHSA-N	195.266	0.845	0	50	ACAA	
C[C@H](C(=O)NOC[C@@H](C)O)C1CC1	1776000002	PCYGOMGNJRQYOW-RQJHMYQMSA-N	187.239	0.461	0	50	ACAA	
NC(=O)CCn1nnc2ccccc21	180627	XQOLSTSARQVYIQ-UHFFFAOYSA-N	190.206	0.307	0	50	ACAA	
O=C1C[C@@H]2C=CC[C@@H]2O1	391835	RYBPGUMSFWGGLP-WDSKDSINSA-N	124.139	0.878	0	50	ACAA	
NC(=S)c1cnco1	2527142	TULKTUDUXQCDLC-UHFFFAOYSA-N	128.156	0.309	0	50	ACAA	in-vitro
CCN1CC[C@H](CNC)C1	2559651	SYDGCOCEWURBCU-MRVPVSSYSA-N	142.246	0.548	0	50	ACAA	in-vitro
O=c1ncc(Br)c[nH]1	4002614	VTUDATOSQGYWML-UHFFFAOYSA-N	174.985	0.532	0	50	ACAA	in-vitro
C[C@H]1CCCCN1CC(=O)O	4504104	IZYFKLAMVLELBP-ZETCQYMHSA-N	157.213	0.945	0	50	ACAA	in-vitro
OC[C@H]1CCCN1CC1CC1	5816960	VVPQQGSILHUAQR-SECBINFHSA-N	155.241	0.853	0	50	ACAA	in-vitro
Cc1cnc(=O)[nH]c1	14982937	UAQOYBJXXMLVQI-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	in-vitro
NNc1ncc(Cl)cn1	26441083	WUDNSGDMTFEQIF-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	in-vitro
CCCC(C(=O)OC)C(=O)OC	32149507	GQTSAGKZHIWKMR-UHFFFAOYSA-N	174.196	0.749	0	50	ACAA	
CC1(C)OC[C@@H](C(=O)O)O1	38282072	OZPFVBLDYBXHAF-BYPYZUCNSA-N	146.142	0.223	0	50	ACAA	biogenic,in-vitro
Nc1ncc(F)cn1	39053763	FUNBZJKZJGKXQB-UHFFFAOYSA-N	113.095	0.198	0	50	ACAA	in-vitro
CSc1nccc(CO)n1	98179505	NTKSOHDODBYGFL-UHFFFAOYSA-N	156.210	0.691	0	50	ACAA	
N[C@H]1C[C@H]2CC[C@H]1O2	100447574	DZOONCSMZVPSHJ-NGJCXOISSA-N	113.160	0.265	0	50	ACAA	in-vitro
O=C(O)C1CC(n2cccn2)C1	504101811	IBVNFKVMQRWWKP-UHFFFAOYSA-N	166.180	0.919	0	50	ACAA	
C=CC(=O)N1CCOC[C@@]12CCOC2	863970647	QGBLBKKORQAOCU-JTQLQIEISA-N	197.234	0.190	0	50	ACAA	
CN(C)c1nccc2c1CCNC2	1535642230	AAEHNFROJUORHX-UHFFFAOYSA-N	177.251	0.793	0	50	ACAA	
CC(C)N1C[C@](C)(CN)C1=O	1535646270	UKYREVVNXDFSDR-QMMMGPOBSA-N	156.229	0.202	0	50	ACAA	
O=C1C=CC(=O)N1Cc1ccco1	1606293	LGSUUIGEQAOVIU-UHFFFAOYSA-N	177.159	0.705	0	50	ACAA	
O=Cc1cn[nH]c1	2738050	LRGBDJBDJXZTTD-UHFFFAOYSA-N	96.089	0.222	0	50	ACAA	in-vitro
O[C@H]1C=C[C@H](O)CC1	3860564	FDODVZVWGKVMBO-WDSKDSINSA-N	114.144	0.058	0	50	ACAA	in-vitro
COc1c(N)ncnc1Cl	5732318	AAJZJNHQPBMCFV-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
O=C(O)c1ccon1	13483535	UXYRXGFUANQKTA-UHFFFAOYSA-N	113.072	0.373	0	50	ACAA	in-vitro
O=C(O)CCc1cn[nH]c1	19090129	YOFXFEFEHOILIF-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	in-vitro
COC(C[C@H](C)O)OC	33506468	QBOIGWDDFIREJQ-YFKPBYRVSA-N	134.175	0.376	0	50	ACAA	in-vitro
c1cnc(N[C@H]2CCCNC2)nc1	40434331	JWIUPXRHNJQCPF-QMMMGPOBSA-N	178.239	0.641	0	50	ACAA	
C[n+]1cccc(O)c1Br	43409593	FPMRMIDJLGBFLG-UHFFFAOYSA-O	189.032	0.979	0	50	ACAA	
Nc1nc2ccc(F)cn2n1	68593758	AKNQEYATZMUNSG-UHFFFAOYSA-N	152.132	0.451	0	50	ACAA	in-vitro
Cc1ccnnc1C(=O)O	71611195	PSDAFTJUUSZDOB-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
O=C(O)c1ccn2cnnc2c1	72109423	KCHKSYJWFMYPID-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
Nc1n[nH]c2ncc(F)cc12	72193740	UFONWAPOQPJJLL-UHFFFAOYSA-N	152.132	0.679	0	50	ACAA	in-vitro
CC(=O)C(F)C(C)=O	100038524	LELFVORHOKZNGY-UHFFFAOYSA-N	118.107	0.503	0	50	ACAA	
CCOC(=O)C1[C@H]2CC(O)C[C@H]12	100676285	UJQGBLCKEKGWPH-BWWPFHEWSA-N	170.208	0.566	0	50	ACAA	
CCOC(=O)c1oc(CN)nc1C	168200546	NBWZWLBCAXVBRS-UHFFFAOYSA-N	184.195	0.618	0	50	ACAA	
CC(=O)N1CC2(CCNCC2)C1	218756375	IATHMVVWXYJRSS-UHFFFAOYSA-N	168.240	0.218	0	50	ACAA	
C[C@@]1(C(F)(F)F)COCC(=O)N1	306640866	PXZLZYPFQHMUIC-YFKPBYRVSA-N	183.129	0.454	0	50	ACAA	
O=C1CCC2(CCNC2=O)CC1	584624981	WTURVMYPNLHFLO-UHFFFAOYSA-N	167.208	0.636	0	50	ACAA	
CNC1CCC(C)(N)CC1	885231229	VDKOKOGDYRHULH-UHFFFAOYSA-N	142.246	0.866	0	50	ACAA	
CS(=O)(=O)[C@H]1CCCCCNC1	1536221810	FZXFDFBMDVNALP-QMMMGPOBSA-N	191.296	0.563	0	50	ACAA	
COC(=O)c1ccc(C(=O)O)nc1	16086	NTCKZTBRFXTYBD-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(CN)o1	31836	GSWZGDLAZFBBPB-UHFFFAOYSA-N	169.180	0.915	0	50	ACAA	in-vitro
CC(C)(CN)C(=O)O	1664631	DGNHGRLDBKAPEH-UHFFFAOYSA-N	117.148	0.056	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)[C@H](O)c1cccs1	1702614	GNUCLSFLDHLOBV-PHDIDXHHSA-N	187.220	0.193	0	50	ACAA	in-vitro
CC(C)NC(N)=S	1995199	POXAIQSXNOEQGM-UHFFFAOYSA-N	118.205	0.228	0	50	ACAA	in-vitro
N[C@H]1CCCOC1	4344060	WUUOEJJGRCQGBQ-YFKPBYRVSA-N	101.149	0.124	0	50	ACAA	in-vitro
N[C@@H]1CCc2ccccc2[C@H]1O	8699422	IIMSEFZOOYSTDO-NXEZZACHSA-N	163.220	0.994	0	50	ACAA	in-vitro
Cc1cnc(CN)o1	11587002	FKQACWXKOPSSDV-UHFFFAOYSA-N	112.132	0.442	0	50	ACAA	in-vitro
COC(=O)c1ncoc1C	12471783	UMYOVEXLUCPUAU-UHFFFAOYSA-N	141.126	0.770	0	50	ACAA	in-vitro
CCN1CCC[C@H](N)C1	19369225	WAKUKXKZEXFXJP-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
O=C(O)c1ccn2nccc2n1	20357949	SBDWLDBGGVPVAR-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
COc1cccc2c(=O)[nH]cnc12	26894412	CKBSLDWXPYMOIT-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	in-vitro
CCCC(=O)N1CCC(NC)CC1	37653803	ZERZSFQXEBMMGY-UHFFFAOYSA-N	184.283	0.997	0	50	ACAA	
O=C1CCNCC[C@H]1F	97759020	KLHIJIQUXRHWOY-RXMQYKEDSA-N	131.150	0.277	0	50	ACAA	
O=C(O)C1(O)CC(F)(F)C1	116920620	NYIZTUJIWYBWHZ-UHFFFAOYSA-N	152.096	0.231	0	50	ACAA	
CCOCC[S@@](=O)O	162530656	CGPZBNYUHKAQKB-UHFFFAOYSA-N	138.188	0.245	0	50	ACAA	
Nc1ncn(C2CC2)n1	211618720	JBCOUGQDMIWSTQ-UHFFFAOYSA-N	124.147	0.195	0	50	ACAA	
CCOC(=O)[C@@]1(CN)C[C@H]1C1CC1	238797759	ZMRAWICYJTYOHU-WCBMZHEXSA-N	183.251	0.925	0	50	ACAA	
CO[C@@H]1[C@H]2C[C@@H]3CN[C@H]1[C@H]3C2	238855902	TZOOLEYBBCCZBO-QKAWAISNSA-N	153.225	0.629	0	50	ACAA	in-vitro
CCCC(=O)NCCc1cncnc1	238870737	MVKAOLWEWMGAEY-UHFFFAOYSA-N	193.250	0.935	0	50	ACAA	
COCCn1cncc1N	255187900	HLIUFEOWNCSSJB-UHFFFAOYSA-N	141.174	0.112	0	50	ACAA	
O=C1CS[C@H](C(F)(F)F)CN1	306722267	PRPCGNIOSFRVPD-VKHMYHEASA-N	185.170	0.780	0	50	ACAA	
C1C[C@]23CNC[C@]2(C1)COC3	1535421252	LIJPDZQQCFRPFL-RKDXNWHRSA-N	153.225	0.777	0	50	ACAA	
N[C@H]1C[C@H](Cn2cccn2)C1	1536220550	VIBCWGIBCPTWAD-ZKCHVHJHSA-N	151.213	0.620	0	50	ACAA	
COC(=O)C1CC2(CNC(=O)C2)C1	1772717501	HXIWKDZOPHCLSU-UHFFFAOYSA-N	183.207	0.076	0	50	ACAA	
CN(C)CC1CC(C(=O)O)C1	1857783127	RZNHJQDXUITPIG-UHFFFAOYSA-N	157.213	0.659	0	50	ACAA	
Cn1nnc2cc(CO)ccc21	158987	HVLCKOBNGNRDPT-UHFFFAOYSA-N	163.180	0.461	0	50	ACAA	in-vitro
CN(C)C[C@@H](O)COc1ccccc1	282145	IMJCKVKBXYZZGJ-SNVBAGLBSA-N	195.262	0.988	0	50	ACAA	
CCCCOP(=O)(O)O	1673626	BNMJSBUIDQYHIN-UHFFFAOYSA-N	154.102	0.896	0	50	ACAA	in-vitro
N[C@H]1c2ccccc2C[C@H]1C(=O)O	1756953	DNDUYUYIRYKACW-BDAKNGLRSA-N	177.203	0.943	0	50	ACAA	
O=C(O)c1nccs1	2389520	IJVLVRYLIMQVDD-UHFFFAOYSA-N	129.140	0.841	0	50	ACAA	in-vitro
Cn1cc(-c2cc(C(=O)O)on2)cn1	2538059	DDSMWOCNQXPFLN-UHFFFAOYSA-N	193.162	0.773	0	50	ACAA	
CN(C)[C@H]1CCC[C@H]1O	5965198	RXMKVUFGNZHQEE-NKWVEPMBSA-N	129.203	0.461	0	50	ACAA	
CSc1nc(C)cc(NN)n1	19091249	IICQWDJYVKCOTB-UHFFFAOYSA-N	170.241	0.793	0	50	ACAA	in-vitro
c1cc([C@@H]2CCCN2)[nH]n1	19686274	MHSGZEFYVKSBLF-LURJTMIESA-N	137.186	0.834	0	50	ACAA	in-vitro
c1nnc(C2CCNCC2)[nH]1	42040914	YPPVPNFMCXRUCC-UHFFFAOYSA-N	152.201	0.272	0	50	ACAA	
C[C@H]1CN(C2CNC2)C[C@H](C)O1	54931378	VZBSAVYBLCLTAS-YUMQZZPRSA-N	170.256	0.067	0	50	ACAA	in-vitro
CC[C@]1(CO)CCNC1	78676082	OZUSJCOWXGDRAT-ZETCQYMHSA-N	129.203	0.368	0	50	ACAA	
Cc1nc(-c2ncccn2)no1	96171151	DVWJMNRCEPJYTE-UHFFFAOYSA-N	162.152	0.835	0	50	ACAA	
CN1CCCn2nc(C(=O)O)cc2C1	238306716	FVUXSWAQHNRADJ-UHFFFAOYSA-N	195.222	0.417	0	50	ACAA	
CO[C@@](C)(CO)C1CC1	238375561	MBOZFNQTNKETKI-ZETCQYMHSA-N	130.187	0.794	0	50	ACAA	in-vitro
COC[C@@H]1C=CCN1	307410084	GJZUFYGFERXOQJ-LURJTMIESA-N	113.160	0.161	0	50	ACAA	
O=C1C[C@@H](OC(=O)c2ccccc2)N1	155719	HJJGOOONOIFDRH-SECBINFHSA-N	191.186	0.689	0	50	ACAA	in-vitro
CNC(C)C	1587810	XHFGWHUWQXTGAT-UHFFFAOYSA-N	73.139	0.614	0	50	ACAA	in-vitro
Nc1cc2c(cc1C(=O)O)OCO2	3888941	OJTOAMSTANUUMJ-UHFFFAOYSA-N	181.147	0.696	0	50	ACAA	in-vitro
COC(=O)[C@H]1SCCC1=O	5224401	TUSSXVYKOOVOID-YFKPBYRVSA-N	160.194	0.234	0	50	ACAA	
NC[C@H](CO)Cc1ccsc1	12505534	BCZRSSJFDOEFIF-MRVPVSSYSA-N	171.265	0.858	0	50	ACAA	in-vitro
NCCNC(=O)c1ccccc1F	13834258	DLBGTHACSSJFCX-UHFFFAOYSA-N	182.198	0.514	0	50	ACAA	in-vitro
Cc1cnc(C(=O)O)[nH]1	19093618	JYKNMRPMJXDBJS-UHFFFAOYSA-N	126.115	0.416	0	50	ACAA	in-vitro
c1ccc(O[C@@H]2CCNC2)nc1	35090169	FOZWWJMAFNEKFU-MRVPVSSYSA-N	164.208	0.822	0	50	ACAA	in-vitro
NC1CC(F)(F)C1	38540879	RKATWUBDSJHPEV-UHFFFAOYSA-N	107.103	0.743	0	50	ACAA	in-vitro
C1CC2(CCN1)CCNC2	44138075	WYZZNMWIWHRXRM-UHFFFAOYSA-N	140.230	0.350	0	50	ACAA	in-vitro
NCc1cncn1C1CC1	49584949	XKXFDQDBERIAIP-UHFFFAOYSA-N	137.186	0.677	0	50	ACAA	
O=C(O)c1cnco1	49632635	QCGMEWVZBGQOFN-UHFFFAOYSA-N	113.072	0.373	0	50	ACAA	in-vitro
Cn1nc(Cl)nc1N	67425121	GOMOFIPIQBCWQY-UHFFFAOYSA-N	132.554	0.051	0	50	ACAA	in-vitro
C[C@@H]1CCNCC[C@H]1O	76572458	JKGYQDRFCVQWHQ-RNFRBKRXSA-N	129.203	0.367	0	50	ACAA	
CN(C)[C@@H]1CCC[C@H](O)C1	86601793	PYYBPWSWSPMKTL-SFYZADRCSA-N	143.230	0.852	0	50	ACAA	
COC(=O)[C@@H]1CNCC(F)(F)C1	95627138	VVHLPPLZWIWHPY-YFKPBYRVSA-N	179.166	0.404	0	50	ACAA	in-vitro
CN(C)CCC1CNC1	129464650	WMXOYGGQFXYTNA-UHFFFAOYSA-N	128.219	0.158	0	50	ACAA	
COc1cnc(CO)c(F)c1	169620385	YUVPAKXIHMECND-UHFFFAOYSA-N	157.144	0.722	0	50	ACAA	
O=[N+]([O-])C=C1CCOCC1	196480171	SCELBMJAOQLUNT-UHFFFAOYSA-N	143.142	0.957	0	50	ACAA	
CNc1ncc(C(=O)O)o1	257887768	LPRKNCZPTPZIMT-UHFFFAOYSA-N	142.114	0.415	0	50	ACAA	
OC[C@]1(c2ccccn2)CCNC1	258804193	NNAVHWUIFSXSBV-JTQLQIEISA-N	178.235	0.305	0	50	ACAA	
COC(=O)[C@@H]1CCN1CCF	307757880	MWJBLNRWWBKFAL-LURJTMIESA-N	161.176	0.203	0	50	ACAA	in-vitro
C[C@H]1OCC2(CCNCC2)[C@H]1N	713339172	QORIMRSQLRAMSF-SFYZADRCSA-N	170.256	0.102	0	50	ACAA	
C[C@H]1CCn2ncc(C=O)c2N1	1772769824	ZJMJZLVUAMSIDO-LURJTMIESA-N	165.196	0.900	0	50	ACAA	
C[C@@]1(C(=O)O)CC=CCO1	1857783001	ICLROHWUMUYOIT-ZETCQYMHSA-N	142.154	0.806	0	50	ACAA	
O[C@@H]1C[C@H]2CC[C@@H]1[C@H]1CNC[C@H]12	1857783173	WMUGFGPOWYQCEK-HOTMZDKISA-N	167.252	0.613	0	50	ACAA	
C1CN[C@@]2(C1)CN1CCC2CC1	1857783177	WVLJAJBTSMMNAY-JTQLQIEISA-N	166.268	0.834	0	50	ACAA	
CC(CCO)CCO	391230	SXFJDZNJHVPHPH-UHFFFAOYSA-N	118.176	0.387	0	50	ACAA	in-vitro
CSCC[C@@H](NC(C)=O)C(=O)O	1529502	XUYPXLNMDZIRQH-ZCFIWIBFSA-N	191.252	0.329	0	50	ACAA	endogenous,in-man
OC1CC=CC1	1721045	WEIMJSIRDZDHAH-UHFFFAOYSA-N	84.118	0.697	0	50	ACAA	
CC(=O)OCC(F)F	2539797	PFJLHSIZFYNAHH-UHFFFAOYSA-N	124.086	0.815	0	50	ACAA	in-vitro
CC[S@](=O)CCSC(=N)N	4141710	RIWFCINPQXOTCI-SNVBAGLBSA-N	180.298	0.382	0	50	ACAA	
F[C@@H]1CCCNC1	4264639	YUKQZLBLVRAJSW-RXMQYKEDSA-N	103.140	0.708	0	50	ACAA	in-vitro
Cc1ccn([C@@H](C)CN)n1	20104074	FKIOXNYIENVQGX-ZETCQYMHSA-N	139.202	0.711	0	50	ACAA	
CCC1=NO[C@@H](CN)C1	21953379	OSTRPKKMBVWFFI-ZCFIWIBFSA-N	128.175	0.500	0	50	ACAA	in-vitro
COC(=O)c1cncc(C=O)c1	35569839	VLRLIUOJJSNOCS-UHFFFAOYSA-N	165.148	0.681	0	50	ACAA	in-vitro
COc1ccc(CNC(C)=O)cn1	70225278	JTAZXEXSJZJZQY-UHFFFAOYSA-N	180.207	0.726	0	50	ACAA	
Nc1nc2c(s1)CC(=O)CC2	75556382	WIYDBHSVURZSJV-UHFFFAOYSA-N	168.221	0.783	0	50	ACAA	
COc1ccc2c(=O)[nH]nnc2c1	114748574	SBLDECLVHMZAPY-UHFFFAOYSA-N	177.163	0.327	0	50	ACAA	
O=C1N[C@H]2C[C@H]1[C@H]1C[C@H]21	212109938	QLLWFAQIJNZQQL-BXKVDMCESA-N	123.155	0.141	0	50	ACAA	
O[C@@H]1CC[C@]12CCNC2	238667288	RXFBYNJTCWGBCW-RNFRBKRXSA-N	127.187	0.121	0	50	ACAA	
COc1ncc([S@](=O)O)cc1C	1535370285	XJWKSHBJDISVIO-UHFFFAOYSA-N	187.220	0.979	0	50	ACAA	
C[C@H](N)C1(n2ccnn2)CC1	1775955362	OOBJBMXZIZTAHV-LURJTMIESA-N	152.201	0.114	0	50	ACAA	
N[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)O	1857778946	UAPXYUKCIJKJOE-KVTDHHQDSA-N	141.170	0.054	0	50	ACAA	
O=C(CO)OCc1ccccc1	395587	VPYJBEIOKFRWQZ-UHFFFAOYSA-N	166.176	0.722	0	50	ACAA	in-vitro
CCS(=O)(=O)C(C)C	2510029	RDKKQZIFDSEMNU-UHFFFAOYSA-N	136.216	0.830	0	50	ACAA	in-vitro
CCn1ccc([C@H](C)N)n1	2537542	CUFUZDIZPDUDPV-LURJTMIESA-N	139.202	0.923	0	50	ACAA	in-vitro
Cc1nn(C)cc1[C@H](C)N	2731886	ZHCIXQMRFVTGGF-YFKPBYRVSA-N	139.202	0.748	0	50	ACAA	in-vitro
CC(=O)N1CCC[C@@H](C(=O)O)C1	4218540	ODPIDTOGVIDBLN-SSDOTTSWSA-N	171.196	0.330	0	50	ACAA	in-vitro
O=C(O)[C@@H]1Cc2cc(O)ccc2CN1	4262324	CRAGDYRHPWTZJL-VIFPVBQESA-N	193.202	0.491	0	50	ACAA	
Clc1ccc(N2CCNCC2)nn1	4502282	DXPPQFXYIZTQCV-UHFFFAOYSA-N	198.657	0.540	0	50	ACAA	in-vitro
O=C(O)c1c[nH]c(=S)[nH]c1=O	5248443	XKHWTDCFQVKNHW-UHFFFAOYSA-N	172.165	0.131	0	50	ACAA	
N=C(N)N1Cc2ccccc2[C@H](O)C1	6117321	AKFURXZANOMQBD-SECBINFHSA-N	191.234	0.429	0	50	ACAA	endogenous,in-man
CCNCc1noc(C)n1	19089793	DZHVDMGWCAAKHK-UHFFFAOYSA-N	141.174	0.488	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@H]2CCC[C@H]2N1	21984134	OQHKEWIEKYQINX-QYNIQEEDSA-N	155.197	0.602	0	50	ACAA	in-vitro
CC(C)(C)[C@@](C)(N)C(=O)O	39072817	QIGAECVGPWRCHY-ZETCQYMHSA-N	145.202	0.835	0	50	ACAA	in-vitro
C[C@H]1CC(=O)C[C@H](C)S1(=O)=O	45027587	CDMBIRSYFONEKJ-WDSKDSINSA-N	176.237	0.541	0	50	ACAA	
Nc1ncnn1-c1ccccc1	48643308	HBSJTECSZFVCRN-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
N[C@H]1C[C@H]2C=C[C@H]1O2	141298989	VXPHHIRNLFVACH-NGJCXOISSA-N	111.144	0.041	0	50	ACAA	
C1C[C@@H](CC[C@@H]2CCNC2)CN1	238030122	ROZPUZSGMPMUQE-NXEZZACHSA-N	168.284	0.986	0	50	ACAA	
COc1cnn(Cc2nonc2C)c1	585122994	NWBJAUQFGHNNTD-UHFFFAOYSA-N	194.194	0.631	0	50	ACAA	
COc1c(C)n(O)ccc1=O	725349486	MFNUWZSSBTUNTP-UHFFFAOYSA-N	155.153	0.403	0	50	ACAA	
COC(=O)/C=C(/C)c1cc[nH]n1	757192139	NZYGAXRMXOJQLB-WAYWQWQTSA-N	166.180	0.986	0	50	ACAA	
NC[C@H]1CCC2(CCC2)[C@@H]1O	1536221848	KLQMCEOOVRLUGR-HTQZYQBOSA-N	155.241	0.886	0	50	ACAA	
O=C(O)CCC(=O)N1CCCCC1	294579	SMBUFGWVLVTFDO-UHFFFAOYSA-N	185.223	0.864	0	50	ACAA	in-vitro
Cc1nn(CC(=O)O)c(C)c1N	2537420	JNPJNBBUGOGDFW-UHFFFAOYSA-N	169.184	0.167	0	50	ACAA	
COC(=O)CCN1CCCC1	5700852	JHYKOXJKJHTKTE-UHFFFAOYSA-N	157.213	0.645	0	50	ACAA	in-vitro
O=C(O)c1ccc(C[n+]2ccc[nH]2)o1	6452915	FZCNKLLKDQIBAZ-UHFFFAOYSA-O	193.182	0.642	0	50	ACAA	
CCn1cc2nc[nH]c(=O)c2n1	12395071	GDSGVASFZSYZNU-UHFFFAOYSA-N	164.168	0.140	0	50	ACAA	
CC[C@H]1NCCCC1=O	12650041	KREQUHBXJBODNN-ZCFIWIBFSA-N	127.187	0.718	0	50	ACAA	in-vitro
CC1(C)CCNC1=O	13755860	IYZVTTRRGCJXGK-UHFFFAOYSA-N	113.160	0.533	0	50	ACAA	in-vitro
CN1CCCC[C@@H]1C(CO)CO	15781493	ATUHEEACQURBNU-SECBINFHSA-N	173.256	0.072	0	50	ACAA	
CC(C)Cc1noc(CN)n1	19088032	ROQUXAGNSSNHLD-UHFFFAOYSA-N	155.201	0.727	0	50	ACAA	
CN(C)CC(C)(C)N	19366927	IRNAEDHJBNPCEZ-UHFFFAOYSA-N	116.208	0.285	0	50	ACAA	in-vitro
NC[C@H]1CC[C@H](O)C1	34235202	NUBNZASXRSXFRW-WDSKDSINSA-N	115.176	0.106	0	50	ACAA	in-vitro
CON(C)C(=O)C1CC=CC1	35633095	GYUWPOYEOYDQOY-UHFFFAOYSA-N	155.197	0.972	0	50	ACAA	in-vitro
C[C@@H](CN1CCCC1)C(=O)O	35759269	SJQNPHPIINSWQH-ZETCQYMHSA-N	157.213	0.803	0	50	ACAA	in-vitro
Cc1nc(C(=O)O)co1	49538689	IARMCEYEYXXEOS-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
Cn1cc(C=O)c2cncnc21	76593875	DIRGTJQJSJSFEH-UHFFFAOYSA-N	161.164	0.781	0	50	ACAA	
COC(=O)c1cc(Cl)n[nH]c1=O	82046834	WHXBMYDYRJIIMD-UHFFFAOYSA-N	188.570	0.210	0	50	ACAA	in-vitro
Nc1nnccc1Cl	117451708	RELPZPBENPTIEZ-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	
C[C@@H]1C(=O)Nc2ccnn2C1=O	158752884	BJYSMYYDZUVTBN-SCSAIBSYSA-N	165.152	0.112	0	50	ACAA	
CO[C@@H](C[C@H](N)C(=O)O)C1CC1	334163765	DEJURHSAAQWQTN-BQBZGAKWSA-N	173.212	0.213	0	50	ACAA	
Cn1ncc(CC(=O)O)c1C(F)F	714774689	UNRKJGWANFYGMZ-UHFFFAOYSA-N	190.149	0.985	0	50	ACAA	
N[C@@H](c1ccsc1)C1(O)COC1	958527793	DQXCCLDDCUTCEY-ZETCQYMHSA-N	185.248	0.509	0	50	ACAA	
COC(=O)[C@H]1CNC2(CCOCC2)C1	1772717188	FPOAHOCUBZSBSO-MRVPVSSYSA-N	199.250	0.318	0	50	ACAA	
Cc1nnc(S)n1CCCN	1775954886	SNIPTZDMCDQTPO-UHFFFAOYSA-N	172.257	0.224	0	50	ACAA	
C=CC(=O)N1CC(c2ncon2)C1	1776004171	HRBOUJHGDBCHDI-UHFFFAOYSA-N	179.179	0.181	0	50	ACAA	
FC1(F)[C@@H]2CCNC[C@]21F	1875347819	XNZGWWVUXHWLFZ-UHNVWZDZSA-N	151.131	0.953	0	50	ACAA	
CSc1nc2nccc(N)n2n1	93644	FGMSPURIYNZJKH-UHFFFAOYSA-N	181.224	0.428	0	50	ACAA	
CNC[C@H](O)COCc1ccco1	530598	QAARPPXWXOTLQO-QMMMGPOBSA-N	185.223	0.377	0	50	ACAA	
COC(=O)C[C@@H](C)CC(=O)O	1767979	BYBMHSADRRMVHY-YFKPBYRVSA-N	160.169	0.660	0	50	ACAA	in-vitro
O=C1CCS(=O)CC1	2028250	CZSXIGLHRRJGPZ-UHFFFAOYSA-N	132.184	0.098	0	50	ACAA	in-vitro
O=Cc1cnccn1	2391857	DXBWJLDFSICTIH-UHFFFAOYSA-N	108.100	0.289	0	50	ACAA	in-vitro
OCCNc1nccnc1Cl	2509367	QRCYSNQWRUHYFK-UHFFFAOYSA-N	173.603	0.534	0	50	ACAA	
CCOC(=O)c1nnc(N(C)C)o1	5334126	RQCRGNGVGUZTPH-UHFFFAOYSA-N	185.183	0.312	0	50	ACAA	
CCNC(=O)[C@@H](N)C(C)C	19519234	CGSZOOCLKWNIAG-LURJTMIESA-N	144.218	0.106	0	50	ACAA	in-vitro
c1cnc2c(c1)NCCO2	24190277	LTWFBZQFHPDLNU-UHFFFAOYSA-N	136.154	0.886	0	50	ACAA	
NC12CC(C1)C2	66351478	UZDGSLINNQQTJM-UHFFFAOYSA-N	83.134	0.498	0	50	ACAA	in-vitro
COc1cc(C=O)c(OC)c(OC)n1	77011232	QFGPUXBJJHMZCX-UHFFFAOYSA-N	197.190	0.920	0	50	ACAA	in-vitro
COC(=O)[C@@](C)(N)C(C)(C)C	97756975	SPJBRWUWEUROCQ-MRVPVSSYSA-N	159.229	0.923	0	50	ACAA	
O[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100437637	XZDKBXDSOIMBNM-HQBQHRAMSA-N	168.236	0.774	0	50	ACAA	in-vitro
CN1C(=O)CC[C@H]2CNCC[C@@H]21	161633975	CXOXGMBPBCDYNB-YUMQZZPRSA-N	168.240	0.217	0	50	ACAA	in-vitro
CC(C)(CO)[C@H](N)C1CC1	225514028	CGQRUWFPBGQBIV-SSDOTTSWSA-N	143.230	0.742	0	50	ACAA	in-vitro
CC(C)NC(=O)N[C@H]1CC[C@@H](N)C1	259247906	SKHXUQUMCSQNKB-SFYZADRCSA-N	185.271	0.574	0	50	ACAA	
CC1(C)C[C@@H]1C(=O)NCc1c[nH]nn1	306623598	XCEMWJCXLNTBLT-SSDOTTSWSA-N	194.238	0.467	0	50	ACAA	
CN1C[C@H]2CCC[C@@H](CC1=O)N2	409421858	CUDJQDJFUDLQRX-JGVFFNPUSA-N	168.240	0.359	0	50	ACAA	
O=C(O)Cn1cc([C@@H]2CCOC2)cn1	1535642482	HNADSHHZXFLIDA-SSDOTTSWSA-N	196.206	0.472	0	50	ACAA	
O=C(O)c1cc2c(o1)CCCNC2=O	1535646142	ZAMHPGOPKQCYSK-UHFFFAOYSA-N	195.174	0.654	0	50	ACAA	
C[C@@H](C(=O)NCc1cnon1)C1CC1	1615587412	YWCCZYZXSIGGFS-ZCFIWIBFSA-N	195.222	0.732	0	50	ACAA	
Cc1nccc(N)n1	333686	GKVDLTTVBNOGNJ-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
C[n+]1ccc(CS(C)(=O)=O)cc1	398528	MTIVLJTZTCESMA-UHFFFAOYSA-N	186.256	0.056	0	50	ACAA	
Oc1n[nH]c2ncccc12	1715820	RCCFHRZLFPMPNI-UHFFFAOYSA-N	135.126	0.664	0	50	ACAA	
CC1(C)C[C@@H](C(=O)O)C(=O)O1	1716481	DWKOJUAMEBEFOX-BYPYZUCNSA-N	158.153	0.413	0	50	ACAA	
CNC(=O)C1CC1	3131038	BVNIREPGHLFKNZ-UHFFFAOYSA-N	99.133	0.142	0	50	ACAA	
CC(C)=CC(=O)NCC(=O)O	5158496	PFWQSHXPNKRLIV-UHFFFAOYSA-N	157.169	0.153	0	50	ACAA	endogenous,in-man
C[S@@](=O)Cn1nnc2ccccc21	5530342	BOJSKXVITVZWSU-ZDUSSCGKSA-N	195.247	0.767	0	50	ACAA	
O=C(O)CCCNc1ncccn1	13536177	RVGJESXWPZEPBG-UHFFFAOYSA-N	181.195	0.753	0	50	ACAA	in-vitro
O=C1Nc2cccc(F)c2C1=O	15206715	VUPIFURSDLGPMH-UHFFFAOYSA-N	165.123	0.961	0	50	ACAA	in-vitro
CCn1ccnc1CNC	19088671	DPAINHKACVOQJW-UHFFFAOYSA-N	139.202	0.622	0	50	ACAA	in-vitro
CC[C@@H](C)NN	19387004	SFSUYFSIKDDLOL-SCSAIBSYSA-N	88.154	0.248	0	50	ACAA	in-vitro
CCOC[C@@H](C)N	19735451	UHUULJTYNNNPQR-RXMQYKEDSA-N	103.165	0.370	0	50	ACAA	in-vitro
CCOC(=O)N1CCN(C)CC1	23379482	USYYUUDWGLOMDJ-UHFFFAOYSA-N	172.228	0.390	0	50	ACAA	
Cc1cnc(C(=O)O)nc1	26461415	BADCKQUVPNDPJZ-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
CC(C)Oc1cc(=O)c1=O	38312155	RBHRIABDGPNHSX-UHFFFAOYSA-N	140.138	0.070	0	50	ACAA	
OC1CC2(COC2)C1	91364344	WDXLQCGOCCFQBJ-UHFFFAOYSA-N	114.144	0.158	0	50	ACAA	in-vitro
NC[C@]1(c2ccccc2)COCCO1	149547870	IUSHZEZOKQKYCP-LLVKDONJSA-N	193.246	0.887	0	50	ACAA	
CC(C)c1noc([C@H]2C[C@@H](O)CN2)n1	163670409	UHVLXRZCDLJRHO-RNFRBKRXSA-N	197.238	0.588	0	50	ACAA	
COC(=O)c1ccc2cn[nH]c2n1	238408431	ZLXUPRAKJJCQEW-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
Cn1[nH]c(N)c(-c2ccccc2)c1=O	245197917	SBFHGYQODIKCLN-UHFFFAOYSA-N	189.218	0.963	0	50	ACAA	
COC(=O)c1oc(CN)cc1C	536949491	VKQUAURUIMJFGM-UHFFFAOYSA-N	169.180	0.833	0	50	ACAA	
C[C@@H]1CN(CC2CC2)C(=O)CCN1	601012694	XYLNHRMTZDBNCW-MRVPVSSYSA-N	182.267	0.607	0	50	ACAA	
CC1(C)OC2(CO)CC1(C(=O)O)C2	1536220469	QNCUCVHLJKLDKN-UHFFFAOYSA-N	186.207	0.391	0	50	ACAA	
C[C@H]1C[C@@H](CN)CCS1(=O)=O	1772716930	HTJHILIKRMXLKR-BQBZGAKWSA-N	177.269	0.158	0	50	ACAA	
Cn1ncc2c1CNCCC2	1772717303	QLQLPALELJCBOS-UHFFFAOYSA-N	151.213	0.456	0	50	ACAA	
C[C@@H](CN(C)C)NC1=NCC[C@@H](C)N1	1775996645	BLXRSBFFDYZVQL-BDAKNGLRSA-N	198.314	0.264	0	50	ACAA	
O=C1N[C@H]2C(C(F)(F)F)=C[C@H]12	1857785549	WQWRIRVYMMRDQW-ZAFYKAAXSA-N	163.098	0.603	0	50	ACAA	
CNC(=O)c1[nH]nc2ncccc12	2325816045	ORVUZDLPYGOHTH-UHFFFAOYSA-N	176.179	0.318	0	50	ACAA	
Cc1cnc(N)c(C)n1	153135	GZZRWBRYYZGTNW-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
Cc1ccc(C(=O)O)c(C(=O)O)n1	389639	PHQBKLKZIXCRIX-UHFFFAOYSA-N	181.147	0.786	0	50	ACAA	in-vitro
CN(C)CCOc1ncncc1F	392059	GEYIXKGVZCGKMI-UHFFFAOYSA-N	185.202	0.556	0	50	ACAA	
CC(C)(C)OC(=O)CCO	2541737	NSXCURRVJMPAPA-UHFFFAOYSA-N	146.186	0.711	0	50	ACAA	in-vitro
CNC(=O)c1cnc(C)cn1	4290642	OVKAHOFMCGWRAN-UHFFFAOYSA-N	151.169	0.145	0	50	ACAA	
CCCNOCCC(C)=O	4582911	VAARCBHAQIRZLH-UHFFFAOYSA-N	145.202	0.897	0	50	ACAA	
C[C@H]1CCO[C@@](C)(CO)O1	4794077	HPDZUSDRJNTSBQ-NKWVEPMBSA-N	146.186	0.520	0	50	ACAA	
O=C(O)c1cccc(-n2cncn2)c1	12370240	SZKWCOCFEIVCAB-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
O=C1NCCN[C@@H]1c1cccc(F)c1	19088700	JIUBPDWZQUSIFY-SECBINFHSA-N	194.209	0.586	0	50	ACAA	in-vitro
Nc1ncccc1F	19616068	WWEINXQNCAWBPD-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	in-vitro
OCCCNc1ccccn1	20561955	QTTQBQLTBUGHCD-UHFFFAOYSA-N	152.197	0.876	0	50	ACAA	in-vitro
C[C@]1(CO)CCCN1	32228339	BJOWRJDUPYOCEU-ZCFIWIBFSA-N	115.176	0.121	0	50	ACAA	in-vitro
COC(=O)N1CCC(=O)[C@@H](C)C1	33506183	JWXGBLNGCIGLBH-LURJTMIESA-N	171.196	0.664	0	50	ACAA	in-vitro
COc1ccc(C(=N)N)nc1	71186675	NUMGNRWFUBHDLO-UHFFFAOYSA-N	151.169	0.374	0	50	ACAA	
COCCn1ccc2cc[nH]c(=O)c21	71417456	MYYFEJCPCUFMDV-UHFFFAOYSA-N	192.218	0.976	0	50	ACAA	
NC1(CC(=O)O)CCC1	72266515	NQFXADOWWKULAR-UHFFFAOYSA-N	129.159	0.343	0	50	ACAA	in-vitro
CCOC(=O)[C@@]12C[C@H]1C(C)(C)OC2=O	101617396	XVIFTIQOLKZNCR-QUBYGPBYSA-N	198.218	0.891	0	50	ACAA	
OCC12CC(F)(C1)C2	142730220	XDKHOYUFVZFMBS-UHFFFAOYSA-N	116.135	0.871	0	50	ACAA	
CC[C@H]1C(=O)Nc2ccnn2C1=O	158753571	FYGZPMVFTWNJLK-YFKPBYRVSA-N	179.179	0.502	0	50	ACAA	
COC(=O)c1cnc2[nH]ccc2n1	206023379	LKYVYGGBGJSMJX-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
O=C1N[C@@H](C2CC2)C12CCOCC2	238853718	KLJUAUCVEIRHJO-QMMMGPOBSA-N	181.235	0.692	0	50	ACAA	in-vitro
O[C@@H]1[C@H](O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	245228069	AYFITXXXKCZALT-LLVDSZRASA-N	152.193	0.160	0	50	ACAA	
O=C(O)COc1ccc(F)nc1	307003061	IQFMVUROQSSPNO-UHFFFAOYSA-N	171.127	0.684	0	50	ACAA	
CCO[C@@H]1C[C@@H](N)[C@@H]1SC	307248788	IFTZJDNFDJHJRC-QYNIQEEDSA-N	161.270	0.854	0	50	ACAA	
O=C1C[C@H]2[C@@H](CN1)C2(F)F	1535543658	NBLIWBJAFVBWHT-IUYQGCFVSA-N	147.124	0.388	0	50	ACAA	
C[C@@](N)(CO)CC(F)F	1536092096	QQMURTWSKDHIDV-YFKPBYRVSA-N	139.145	0.351	0	50	ACAA	
F[C@@H]1C[C@H]2CNC[C@H]1C2	1857779291	BAWCGEDYCDTGTF-RRKCRQDMSA-N	129.178	0.954	0	50	ACAA	
C=CC(=O)NCCC1=CCN(C)CC1	1875367320	WSIZVPKGLVJOPM-UHFFFAOYSA-N	194.278	0.941	0	50	ACAA	
O=C(O)[C@@H](CO)c1ccccc1	281902	JACRWUWPXAESPB-QMMMGPOBSA-N	166.176	0.847	0	50	ACAA	in-vitro,metabolite
CN1CCC2(CC1)OCCO2	1585378	YLPBUMOJYDPQJB-UHFFFAOYSA-N	157.213	0.455	0	50	ACAA	
C[C@H]1CCC(=O)NC1=O	2011499	DKCRDQKHMMPWPG-BYPYZUCNSA-N	127.143	0.059	0	50	ACAA	
CCOc1cnccn1	2560521	ATIUKJHILQVQLE-UHFFFAOYSA-N	124.143	0.875	0	50	ACAA	
COC(=O)c1cc(CN)ccc1OC	3887390	JFKUPTRYVDEPDY-UHFFFAOYSA-N	195.218	0.941	0	50	ACAA	
C[C@H]1Oc2ccc(N)cc2NC1=O	3888909	SUYYYBBFOLGROC-RXMQYKEDSA-N	178.191	0.988	0	50	ACAA	in-vitro
O=C([C@H]1CCCCN1)N1CCCC1	4287469	JEOWANSFPWKXSE-SECBINFHSA-N	182.267	0.751	0	50	ACAA	in-vitro
N[C@H](C(=O)O)[C@H]1C=CCCC1	4411147	PYQPZOZULLHXKK-BQBZGAKWSA-N	155.197	0.755	0	50	ACAA	
N[C@H]1CCc2ccccc2[C@H]1O	8699421	IIMSEFZOOYSTDO-VHSXEESVSA-N	163.220	0.994	0	50	ACAA	in-vivo
O=C(O)[C@H]1CC12CCOCC2	52126672	FGFLMSPWCDFJRM-ZCFIWIBFSA-N	156.181	0.888	0	50	ACAA	in-vitro
CC(=O)CCn1nc(C)ccc1=O	71773367	BOJJNFRFSNZAJF-UHFFFAOYSA-N	180.207	0.531	0	50	ACAA	
c1nc2c([nH]1)CCNCC2	95635494	YGGJYQPWXRLNBA-UHFFFAOYSA-N	137.186	0.098	0	50	ACAA	
OC1[C@H]2C=C[C@H]1[C@H]1C=C[C@H]2C1O	100993599	UYQFNNJOZADLJI-XKTNFCBFSA-N	164.204	0.326	0	50	ACAA	
OC[C@H]1COc2cccnc2O1	141242321	RHHZZOVOFZSEJI-LURJTMIESA-N	167.164	0.214	0	50	ACAA	in-vitro
CN1CCC[C@H]1c1cc(C(N)=O)n[nH]1	895598911	HPELHOFAJGBQEE-QMMMGPOBSA-N	194.238	0.275	0	50	ACAA	
CC(=O)N(C)C[C@@H]1CCN(C)C(=O)C1	2325899873	BURFTCVOIHBTEY-SECBINFHSA-N	198.266	0.333	0	50	ACAA	
O=C(O)c1cc(Cl)c[nH]c1=O	127220	XBHXNMLFJZTSAS-UHFFFAOYSA-N	173.555	0.727	0	50	ACAA	in-vitro
Nc1cnccc1C(=O)O	165882	FYEQKMAVRYRMBL-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
C[C@@H](N)C(=O)c1ccco1	235786	RPHQQQUBGVAYGH-RXMQYKEDSA-N	139.154	0.810	0	50	ACAA	
CCOc1cnc(NC(C)=O)nc1	392455	LBMPZQNOMCEJFE-UHFFFAOYSA-N	181.195	0.834	0	50	ACAA	
CC[C@@H](C)[C@H]1NC(=O)NC1=O	449364	ZUYPRBNQYTZYIK-RFZPGFLSSA-N	156.185	0.241	0	50	ACAA	
CC(=O)CCCO	1562396	JSHPTIGHEWEXRW-UHFFFAOYSA-N	102.133	0.348	0	50	ACAA	in-vitro
C[C@H]([C@@H](N)C(=O)O)C(F)(F)F	1580832	BAOLXXJPOPIBKA-PWNYCUMCSA-N	171.118	0.597	0	50	ACAA	
NCCc1nncs1	2019754	QXIKYRCHORWLLW-UHFFFAOYSA-N	129.188	0.039	0	50	ACAA	in-vitro
CCN(CC)C[C@H](O)COC	2275244	SDQREAYLIQQDLB-QMMMGPOBSA-N	161.245	0.336	0	50	ACAA	
Cc1ccnn1CCN	4226685	PWGUGJCHHQGZGX-UHFFFAOYSA-N	125.175	0.150	0	50	ACAA	
NCc1ccccc1-n1cncn1	4343560	NIIBEJVCPXCXBQ-UHFFFAOYSA-N	174.207	0.726	0	50	ACAA	in-vitro
Cc1ccc([C@H](O)CN)cc1	11802863	JHBXVBYRGVHEAH-SECBINFHSA-N	151.209	0.987	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)c(=O)n(C)c1C	21953252	DWIQEQKBANFFBQ-UHFFFAOYSA-N	181.191	0.700	0	50	ACAA	in-vitro
Cn1ncc2c1CCNC2	26056887	QXSMCHPCLANISC-UHFFFAOYSA-N	137.186	0.066	0	50	ACAA	in-vitro
Cc1oc(=O)oc1CO	38972853	JEQSUJXHFAXJOW-UHFFFAOYSA-N	130.099	0.034	0	50	ACAA	in-vitro
CC(C)(NC(=O)C1CCC1)C(=O)O	40909389	CWSSMKIHNJENMC-UHFFFAOYSA-N	185.223	0.766	0	50	ACAA	
C1CC2(CCN1)CCOC2	66340087	OXXXNXISRXFPBK-UHFFFAOYSA-N	141.214	0.777	0	50	ACAA	in-vitro
FC1(F)C[C@H]2CNC[C@@H]21	104581396	GETFYARBJRZNMZ-WHFBIAKZSA-N	133.141	0.861	0	50	ACAA	
C[C@@H]1CC(C)(C)[C@H](CN)[C@H]1N	106896515	QKHWUKPTSMULMZ-PRJMDXOYSA-N	156.273	0.955	0	50	ACAA	
Cc1cc(C)n2nc(O)nc2n1	141547948	DIKPSOXMJCFGCK-UHFFFAOYSA-N	164.168	0.447	0	50	ACAA	
O=C(O)Cn1cnc(C(F)(F)F)c1	148544865	PIROHCZOUWEDNX-UHFFFAOYSA-N	194.112	0.987	0	50	ACAA	
COC(=O)c1nc(O)sc1C	167690642	FMCJIGOKQAKHAN-UHFFFAOYSA-N	173.193	0.944	0	50	ACAA	
Nc1cc([C@@H]2CCOC2)no1	202740754	WEADIKDULPJCKL-RXMQYKEDSA-N	154.169	0.761	0	50	ACAA	in-vitro
C[C@@H]1[C@H](O)[C@H]2[C@H]1C(C)(C)S2(=O)=O	216343409	IDKDJUVQBOJVIU-ZTYPAOSTSA-N	190.264	0.189	0	50	ACAA	
C=CC(=O)N[C@@H](C)c1nc(C)n[nH]1	306669701	XBOSNZFQXAXRBH-YFKPBYRVSA-N	180.211	0.476	0	50	ACAA	
COC[C@H](N)[C@@]1(O)CCCSC1	958528842	WONWWOISANXMJU-JGVFFNPUSA-N	191.296	0.218	0	50	ACAA	
NC1CC2(C1)[C@H](C(=O)O)C2(F)F	1535543587	CTMDPOXILTUJTM-ZSGNRXJESA-N	177.150	0.444	0	50	ACAA	
NCC1(c2nocc2C(=O)O)CC1	1536220451	OCMLSOYAFWIXMM-UHFFFAOYSA-N	182.179	0.363	0	50	ACAA	
N[C@H]1C[C@@H]2OC(=O)O[C@@H]2C1	1775955451	UZJHTKULLVVMMG-ZGQXEFDQSA-N	143.142	0.012	0	50	ACAA	
O=C(O)[C@@H]1CC[C@@H]1c1nc(S)n[nH]1	1857780003	RMTDPQSXHITWQN-IUYQGCFVSA-N	199.235	0.672	0	50	ACAA	
C[C@H]1C[C@H](CCN)CCN1	1875367391	DLVQXWYLWHJXJO-JGVFFNPUSA-N	142.246	0.723	0	50	ACAA	
Cn1nc(C=O)nc1C(F)(F)F	2325904033	HVGVCMRXBAEMNL-UHFFFAOYSA-N	179.101	0.646	0	50	ACAA	
COc1ccc(N)cn1	404286	UUVDJIWRSIJEBS-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
O=C(O)c1cccc(OCCO)c1	1722956	VETJNXLHVDPVOS-UHFFFAOYSA-N	182.175	0.756	0	50	ACAA	in-vitro
N[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	2512462	FCYFJGGJCJDCPB-BNHYGAARSA-N	153.181	0.220	0	50	ACAA	
CC=C(C(=O)OC)C(=O)OC	2567995	FRCFZWCJSXQAMQ-UHFFFAOYSA-N	158.153	0.279	0	50	ACAA	
CC[C@@H](C)[C@H](NC(C)=O)C(=O)O	3123567	JDTWZSUNGHMMJM-VDTYLAMSSA-N	173.212	0.622	0	50	ACAA	endogenous,in-vitro
CO[C@](F)(C(N)=O)C(F)(F)F	3123723	DMDUFSAURLOQDT-GSVOUGTGSA-N	175.081	0.346	0	50	ACAA	in-vitro
CC(=N)SCCCS(=O)(=O)O	3130491	SIOPIRGHPDXAHO-UHFFFAOYSA-N	197.281	0.995	0	50	ACAA	
CCOC(=O)[C@H]1C[C@H]1F	15442312	OGSXKPYGEILMIG-CRCLSJGQSA-N	132.134	0.908	0	50	ACAA	
CC(=O)Cc1cnccn1	19088351	HKVMSCXHSSBGRU-UHFFFAOYSA-N	136.154	0.608	0	50	ACAA	in-vitro
C[C@H](CCC(=O)O)N1CCOCC1	19089038	SLPNOSNAAPQDSV-MRVPVSSYSA-N	187.239	0.572	0	50	ACAA	in-vitro
NCC1(Cn2cccn2)CC1	19091840	KLSLGEOJPPVCBX-UHFFFAOYSA-N	151.213	0.622	0	50	ACAA	
CNC[C@@H]1CCOC1	22561998	ZUGRRINNTXSWBR-LURJTMIESA-N	115.176	0.242	0	50	ACAA	in-vitro
O=C1NCc2cnccc21	25923564	QDSJMVZVUSYEMY-UHFFFAOYSA-N	134.138	0.325	0	50	ACAA	in-vitro
COC(=O)CC[C@@]1(C)CCC(=O)N1	71773431	RHMMGTKQWHTOMG-SECBINFHSA-N	185.223	0.608	0	50	ACAA	
CN(C)[C@@H]1CCCC[C@H]1N	95079628	FRDZGSBXKJXGNR-HTQZYQBOSA-N	142.246	0.818	0	50	ACAA	in-vitro
NCCC1CCC(N)CC1	96029561	VFGQLNVWQRKCAU-UHFFFAOYSA-N	142.246	0.853	0	50	ACAA	
Cc1cnn2ccc(C(=O)O)nc12	202296125	OAVOUQXECYGUKV-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
CCOC(=O)Cn1ccnc1N	216876229	RAPGHNRGWPNANA-UHFFFAOYSA-N	169.184	0.028	0	50	ACAA	
CC(=O)N1C[C@@H]2CCC[C@H](N)[C@H]2C1	225575267	NGEQCXDBQCJUKR-GUBZILKMSA-N	182.267	0.592	0	50	ACAA	in-vitro
C=CC(=O)NC[C@@]1(C)CCOC1	306578918	MMXFOGUFZYCFQQ-SECBINFHSA-N	169.224	0.715	0	50	ACAA	
CN(C)[C@@H]1CCNC2(CC2)C1	1536220435	IVRRROFUAAFWON-MRVPVSSYSA-N	154.257	0.833	0	50	ACAA	
[O-][n+]1c(CO)ccc(O)c1Cl	1857795695	XBRQSOIWOZCHBX-UHFFFAOYSA-N	175.571	0.171	0	50	ACAA	
C[C@@]1(c2ccccc2)NC(=O)NC1=O	119710	JNGWGQUYLVSFND-JTQLQIEISA-N	190.202	0.741	0	50	ACAA	
Nc1cc(O)cc(O)c1	157870	PDCMTKJRBAZZHL-UHFFFAOYSA-N	125.127	0.680	0	50	ACAA	in-vitro
COC[C@@H]1CCCN1C=O	388702	JNIOQRWRORXADR-ZETCQYMHSA-N	143.186	0.254	0	50	ACAA	in-vitro
CCCn1nccc1N	801646	OPRZPQAAUXRYDU-UHFFFAOYSA-N	125.175	0.875	0	50	ACAA	in-vitro
CSc1nccnn1	967360	NFHGWQLAJYTULJ-UHFFFAOYSA-N	127.172	0.594	0	50	ACAA	in-vitro
CC[C@H](C(C)=O)C(=O)OC	2382614	YXLVLOWNJCOOAU-ZCFIWIBFSA-N	144.170	0.775	0	50	ACAA	
c1cnc(OC2CCNCC2)nc1	2513135	IAFUZCLDORRBJY-UHFFFAOYSA-N	179.223	0.607	0	50	ACAA	in-vitro
OC[C@@H]1CC2CCN1CC2	5134177	YUZMBZAYRWUWCN-QMMMGPOBSA-N	141.214	0.463	0	50	ACAA	
NCc1ccc(-n2ccnc2)nc1	9318761	DXCOYPGAPMVKEN-UHFFFAOYSA-N	174.207	0.726	0	50	ACAA	in-vitro
CCOC(OCC)N(C)C	21989051	BWKAYBPLDRWMCJ-UHFFFAOYSA-N	147.218	0.905	0	50	ACAA	
NC[C@@H](C(=O)O)c1ccccc1	26895673	LRCYAJZPDFSJPQ-MRVPVSSYSA-N	165.192	0.814	0	50	ACAA	in-vitro
c1cc([C@@H]2CNCCO2)ccn1	28531662	GFTUMNQJJFHZIQ-VIFPVBQESA-N	164.208	0.743	0	50	ACAA	
C[C@H](CCN)n1ccnc1	34195723	WAZALYDSTDIFIY-SSDOTTSWSA-N	139.202	0.793	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)c1ccncc1	34868678	ZWPIUVHTVXWJRD-QMMMGPOBSA-N	180.207	0.645	0	50	ACAA	in-vitro
C1NCC2CC1C2	47845126	PWVHZVWNAGLZFH-UHFFFAOYSA-N	97.161	0.616	0	50	ACAA	in-vitro
C1COC[C@]2(C1)CCN2	78715319	YLIPWBZIBAGXLT-ZETCQYMHSA-N	127.187	0.529	0	50	ACAA	
NCc1ncc2cc[nH]c2n1	82408770	IQXACNBYZONFFW-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	
CC(=O)N[C@@H]1C(=O)Nc2ccccc21	100709557	KIJWTGMEFOUTDE-VIFPVBQESA-N	190.202	0.816	0	50	ACAA	
CC(=O)N[C@H]1CC[C@@H](C(=O)O)CC1	238146226	RQFVEAIRYQPUCC-ZKCHVHJHSA-N	185.223	0.766	0	50	ACAA	
CCN[C@@H]1COC[C@H]1OCC	252536274	IATFNJLKKDVWQI-HTQZYQBOSA-N	159.229	0.400	0	50	ACAA	
COC(=O)c1ccc([C@@](C)(N)CO)o1	1535680117	SUHFHQYFOVJMEH-VIFPVBQESA-N	199.206	0.232	0	50	ACAA	
COC[C@H]1CCOCCN1	1772717361	VWOXEYWMBBHQFE-SSDOTTSWSA-N	145.202	0.011	0	50	ACAA	
COC(=O)[C@@H]1[C@@H]2CC[C@@]1(C(=O)O)C2	1857782933	DLWUEJOOIZXFGP-QIOHGKGESA-N	184.191	0.660	0	50	ACAA	
CN1C[C@H](CO)Cc2nccnc21	2080384071	SBNBXYIQFXVGER-SSDOTTSWSA-N	179.223	0.077	0	50	ACAA	
N=C(N)c1ccc(C(N)=O)cc1	105171	HKMIWYWBIYCXFQ-UHFFFAOYSA-N	163.180	0.070	0	50	ACAA	in-vitro
C[C@H](CN)Oc1cccnc1	2513186	LYGNMSMUTCMNQF-SSDOTTSWSA-N	152.197	0.808	0	50	ACAA	in-vitro
c1nc([C@H]2CCNC2)c[nH]1	3793868	YQRQZXURFZZPAX-LURJTMIESA-N	137.186	0.487	0	50	ACAA	in-vitro
COc1cccc([C@@H](N)C(=O)O)c1	4203231	UMKVNPOZWRHJPM-MRVPVSSYSA-N	181.191	0.780	0	50	ACAA	biogenic,in-vitro
CNS(=O)(=O)c1ccc(O)cc1	5700659	RHPDIBUPEZIAAU-UHFFFAOYSA-N	187.220	0.300	0	50	ACAA	
O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1	13815136	GPIUUMROPXDNRH-VZFHVOOUSA-N	163.176	0.081	0	50	ACAA	
COC(=O)[C@@H]1CCCC[C@@H]1N	20216341	SUYHWZRODJBJER-RQJHMYQMSA-N	157.213	0.677	0	50	ACAA	
Cc1ncn(CC(=O)O)c1C	20446253	KMUIHDBETHWZBC-UHFFFAOYSA-N	154.169	0.585	0	50	ACAA	
CC(C)CN1CCNC[C@@H]1CCO	22917416	NNAAOOJKIVHSHV-JTQLQIEISA-N	186.299	0.299	0	50	ACAA	in-vitro
OC1CCN([C@H]2CCSC2)CC1	23550025	AQTLLNHGCPDPCW-QMMMGPOBSA-N	187.308	0.949	0	50	ACAA	
CCC[C@H]1CN[C@H](C(=O)O)C1	34268259	DQHUOKOFSXEEAW-RQJHMYQMSA-N	157.213	0.849	0	50	ACAA	
COc1cccc([C@H]2CNCCN2)c1	38533176	SAQIBFOALNPYFY-LLVKDONJSA-N	192.262	0.929	0	50	ACAA	in-vitro
CCc1cnc(=O)[nH]c1	39053020	SYFKXBRRNSJBSJ-UHFFFAOYSA-N	124.143	0.332	0	50	ACAA	in-vitro
C[C@H]1OCC[C@H]1N	39118112	OBFFLNVYKSXULV-RFZPGFLSSA-N	101.149	0.123	0	50	ACAA	in-vitro
Oc1nncs1	39302475	OVZHELCFKSFINS-UHFFFAOYSA-N	102.118	0.244	0	50	ACAA	in-vitro
NC1=N[C@@H]2CC[C@H](N)C[C@@H]2S1	39937017	OACNYGDBHTZQDS-JKUQZMGJSA-N	171.269	0.296	0	50	ACAA	
NC12CCC(N)(CC1)CC2	88189456	VCEXBZCDUSJIFF-UHFFFAOYSA-N	140.230	0.749	0	50	ACAA	in-vitro
Nc1ncn(-c2cc(Cl)ncn2)n1	95830732	XIKSHUKWERTAED-UHFFFAOYSA-N	196.601	0.293	0	50	ACAA	
O=C1[C@H]2C[C@@H]2C2(OCCO2)[C@H]2C[C@@H]12	101048356	BXEPXNJZQDKLGV-YWIQKCBGSA-N	180.203	0.584	0	50	ACAA	
Cc1noc([C@@H](N)C2CCOCC2)n1	170086195	JMYKJPOVDAJOKF-QMMMGPOBSA-N	197.238	0.804	0	50	ACAA	
O=C1N[C@H]2C3[C@H]4C=CC(C=C[C@@H]34)[C@@H]12	222043119	MWRCOYWVZAPHAG-LBEDIONRSA-N	173.215	0.719	0	50	ACAA	
CN1CC(C)(C)[C@H]1C(=O)O	238329927	HXNVUABYXPERHK-RXMQYKEDSA-N	143.186	0.411	0	50	ACAA	
C=CC(=O)NCc1snnc1C	238525400	DUAKOLATHDTZTA-UHFFFAOYSA-N	183.236	0.649	0	50	ACAA	
CCOCn1ncnc1Cl	253414727	YJQJYQKWAAZAQR-UHFFFAOYSA-N	161.592	0.926	0	50	ACAA	
Cc1cc(Cn2ccnn2)no1	307710327	PHKWLMPDIWAQAH-UHFFFAOYSA-N	164.168	0.623	0	50	ACAA	
CN(C)C1CCNCC1	393639	YFJAIURZMRJPDB-UHFFFAOYSA-N	128.219	0.300	0	50	ACAA	in-vitro
O=CNCCc1ccccc1	1562004	NOOOMJZHMKSKBF-UHFFFAOYSA-N	149.193	0.975	0	50	ACAA	in-vitro
NC(=O)C(F)(F)Br	4566219	BIWAMAZWCUQBBR-UHFFFAOYSA-N	173.944	0.459	0	50	ACAA	in-vitro
CSc1nsc(N)n1	8652418	HQKQSHMJHHADQB-UHFFFAOYSA-N	147.228	0.842	0	50	ACAA	in-vitro
CC[C@](C)(N)CO	12404636	QHKGDMNPQAZMKD-YFKPBYRVSA-N	103.165	0.106	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]21	16697148	YPCQQZHIBTVQAB-YUMQZZPRSA-N	198.266	0.825	0	50	ACAA	in-vitro
CC[C@H](COC(C)=O)OC	34424008	ZWUWDFWEMWMTHX-SSDOTTSWSA-N	146.186	0.975	0	50	ACAA	in-vitro
NNc1ccc(F)cn1	36226165	XGEZFYOWXLYYNM-UHFFFAOYSA-N	127.122	0.506	0	50	ACAA	in-vitro
CCOC(=O)Cc1ccc(N)c(N)c1	39365480	GQHXIJFHBJFZQZ-UHFFFAOYSA-N	194.234	0.957	0	50	ACAA	in-vitro
Cc1cc(CN2CCNCC2)n[nH]1	52860987	SRKYKYNKQFNFHM-UHFFFAOYSA-N	180.255	0.123	0	50	ACAA	
COC(=O)c1cc(C)cnc1N	59268926	ZUSQXUYFDCIZMX-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	in-vitro
CCNc1nccc([C@H]2CCNC2)n1	63772363	DIPVKVLCSRHYTC-QMMMGPOBSA-N	192.266	0.985	0	50	ACAA	
Nc1nc2ccc(Cl)cn2n1	82164641	LXNPYPUQZKXAIW-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
O=C1[C@H]2C=C[C@@H]3C(=O)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23	101921173	BIRCTSWEBQJWAN-JFFSLAIJSA-N	186.210	0.989	0	50	ACAA	
CC(C)O[C@H]1OC[C@H]2CO[C@@]1(C)O2	104111062	IASFDNSPCDUDLE-YIZRAAEISA-N	188.223	0.899	0	50	ACAA	
N#C[C@@H]1C[C@@H]1C(=O)O	118355471	MFCBCXRMDAOFOT-IMJSIDKUSA-N	111.100	0.231	0	50	ACAA	in-vitro
CC1(C)CN(C2COC2)CCN1	167470175	LFQGZLCFSVPTGJ-UHFFFAOYSA-N	170.256	0.069	0	50	ACAA	
C[C@@H]1NCC[C@H]1N(C)C	199676274	RFCFJJAUESUTQG-NKWVEPMBSA-N	128.219	0.298	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCN[C@@H]1C(C)C	209552828	FVMWZFYLHQWVAQ-JGVFFNPUSA-N	171.240	0.794	0	50	ACAA	
Cc1c(C(N)=O)nc2ccccn12	217779845	FHEGVWJZAHUBOA-UHFFFAOYSA-N	175.191	0.742	0	50	ACAA	
NC1(c2ncc(C(=O)O)cn2)CC1	584882470	LCLIKXDAKHHZPH-UHFFFAOYSA-N	179.179	0.123	0	50	ACAA	
N[C@@H](C1CC1)[C@@]1(O)CCSC1	958528942	ZFJFXVBDIMTUNA-JGVFFNPUSA-N	173.281	0.592	0	50	ACAA	
O=C(O)C1=C[C@]2(CCOC2)C1	1535543379	FKFTXCNQSAWTMB-MRVPVSSYSA-N	154.165	0.808	0	50	ACAA	
COC(=O)c1ccc(O)cc1O	80786	IIFCLXHRIYTHPV-UHFFFAOYSA-N	168.148	0.884	0	50	ACAA	biogenic,in-vitro
CN1CC2(C)CN(C)CC(C)(C1)C2O	209546	LWCZGAZGRBEYRS-UHFFFAOYSA-N	198.310	0.251	0	50	ACAA	biogenic
NNc1nc2ccccc2[nH]1	1668389	PXUYWNZBZXDJEU-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	in-vitro
CC1(C)OC(=S)NC1=O	2164325	FEFRAGFFEMKLJV-UHFFFAOYSA-N	145.183	0.196	0	50	ACAA	
COc1ccccc1[C@@H](O)CN	2529130	ILFKFOKAPPGUOP-QMMMGPOBSA-N	167.208	0.687	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@@H](C(=O)O)C1(Cl)Cl	3121385	RPCDSJZGXPPDGQ-LWMBPPNESA-N	198.989	0.576	0	50	ACAA	
Nc1nnc([C@H]2CCCN2)s1	4234802	ADKPDJODVUTEIT-SCSAIBSYSA-N	170.241	0.545	0	50	ACAA	in-vitro
C[C@@H]1CC[C@@H](O)[C@@H]1O	4577763	KANFKJUPLALTDB-HSUXUTPPSA-N	116.160	0.138	0	50	ACAA	
CC1(C(=O)N2CCCC2)CCNCC1	14984816	VMZBMCVXUDHSQD-UHFFFAOYSA-N	196.294	0.999	0	50	ACAA	in-vitro
O=c1cc(O)c2c([nH]1)CCC2	16383170	SCDZKHFXHRNLQM-UHFFFAOYSA-N	151.165	0.569	0	50	ACAA	
Nc1cnc(Cl)nc1	20357595	DZBKIOJXVOECRA-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
Cc1c[nH]c(N)n1	95079390	BKRYFHAXBGUIOI-UHFFFAOYSA-N	97.121	0.300	0	50	ACAA	in-vitro
N[C@@H]1CCOC[C@@H]1F	95670843	RTWSYKYQHQVELW-CRCLSJGQSA-N	119.139	0.072	0	50	ACAA	
COc1cnc(C)o1	138793369	RNQHZLJNVUGTIL-UHFFFAOYSA-N	113.116	0.992	0	50	ACAA	
Cc1[nH]cnc1COCC(=O)O	143573612	GEUSDWAGDNRXGZ-UHFFFAOYSA-N	170.168	0.319	0	50	ACAA	
NC[C@H]1C[C@@H]2C[C@@H]2C1	165531643	IVXUSTIZICCQBG-KVSKUHBBSA-N	111.188	0.991	0	50	ACAA	
C=CC(=O)NCC[C@H]1CCOC1	232485618	BOHBNZDCOLDFDG-QMMMGPOBSA-N	169.224	0.715	0	50	ACAA	
O=C(O)[C@H]1C[C@@H]2CNC[C@@H]2C1	242718314	XJFXVZKUPVAERR-KVSKUHBBSA-N	155.197	0.317	0	50	ACAA	
CC1(C)CNC[C@@H](CCO)O1	306194524	WPGXUPKIEQGNJM-SSDOTTSWSA-N	159.229	0.136	0	50	ACAA	
C=CC(=O)N[C@@H]1CCC[C@@H]1C(=O)NC	863970144	BIZLHSWQDOMEOL-JGVFFNPUSA-N	196.250	0.203	0	50	ACAA	
NC(=O)C[C@H]1CCNC2(CC2)C1	1554770597	JKAIWRCLQARWAO-SSDOTTSWSA-N	168.240	0.394	0	50	ACAA	
O=C1c2ccc(F)cc2C(=O)N1CO	290330	GOSRVSFYRUUQBK-UHFFFAOYSA-N	195.149	0.372	0	50	ACAA	
Cc1ccc(C(=O)NCC(N)=O)cc1	407568	WAHCOMRGBZKMMK-UHFFFAOYSA-N	192.218	0.210	0	50	ACAA	
COC(=O)c1cccc(N)c1N	1436069	BLJHLOLVEXWHFS-UHFFFAOYSA-N	166.180	0.638	0	50	ACAA	in-vitro
CC1(C)COCN1	1850141	GUQMDNQYMMRJPY-UHFFFAOYSA-N	101.149	0.342	0	50	ACAA	
C/C=C/[C@@H](C)O	2039431	GJYMQFMQRRNLCY-QLSVQJPWSA-N	86.134	0.943	0	50	ACAA	
O=C(O)CCCOCCCC(=O)O	2170184	RHIVLTKIJSCFNW-UHFFFAOYSA-N	190.195	0.733	0	50	ACAA	
CCN(CCO)CCC[C@@H](C)N	2510617	XUVXSSOPXQRCGL-SECBINFHSA-N	174.288	0.428	0	50	ACAA	
O=C(O)[C@@]12CCC[C@H]1CNC2	4203966	JTTVKCQDFDFKRG-POYBYMJQSA-N	155.197	0.461	0	50	ACAA	
N[C@H]1[C@H]2C=C[C@H](C2)[C@H]1CO	4262063	PDEGCYLJROJFDB-CWKFCGSDSA-N	139.198	0.128	0	50	ACAA	
CCOC(=O)c1cnc(N)o1	4368839	UHUDJKCNXFBBHU-UHFFFAOYSA-N	156.141	0.434	0	50	ACAA	
CCOC(CNC)OCC	4758541	GHTDAXTYNRRXEC-UHFFFAOYSA-N	147.218	0.605	0	50	ACAA	in-vitro
CNC(=O)NC1CCCC1	9875465	UQHLFZVUHJUWGD-UHFFFAOYSA-N	142.202	0.858	0	50	ACAA	
C[C@H](N)C(F)(F)F	34933668	SNMLKBMPULDPTA-REOHCLBHSA-N	113.082	0.896	0	50	ACAA	in-vitro
N[C@@H](CO)C(=O)OCc1ccccc1	35050974	IIDNACBMUWTYIV-VIFPVBQESA-N	195.218	0.049	0	50	ACAA	in-vitro
CC[C@@]12OCCN1C[C@H](C)O2	36378031	MZPHFONHVUPESF-YUMQZZPRSA-N	157.213	0.801	0	50	ACAA	
O=C(N1CCC[C@H](O)C1)C(F)(F)F	38003866	PBTYRDMHPNDRSR-YFKPBYRVSA-N	197.156	0.532	0	50	ACAA	
COC(=O)c1cc(C)ncn1	39057590	NFDAXWQMJFTLRZ-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	
O[C@H]1C=C[C@H]2CC[C@@H]12	43761644	CHVHTNKNFDHNOJ-QYNIQEEDSA-N	110.156	0.943	0	50	ACAA	
C1CC2(CCN1)COC2	45028281	RECARUFTCUAFPV-UHFFFAOYSA-N	127.187	0.386	0	50	ACAA	in-vitro
CC(C)[C@@H]1CNCCC1=O	66339372	HBVHMFOBWBIFIC-ZETCQYMHSA-N	141.214	0.821	0	50	ACAA	in-vitro
CNC1CC2(COC2)C1	95630848	ZBMFDDVABBAHCI-UHFFFAOYSA-N	127.187	0.385	0	50	ACAA	
CCOC(=O)c1cc(C)[nH]c(=O)c1O	200139589	LNGNMSRHYCEECQ-UHFFFAOYSA-N	197.190	0.566	0	50	ACAA	
CCOC(=O)C1CC(CO)C1	220599786	MZSYECJIYVQOQK-UHFFFAOYSA-N	158.197	0.568	0	50	ACAA	
O=Cc1cc2c(nc1O)CCOC2	238853254	IUSGGEGOYWZKPE-UHFFFAOYSA-N	179.175	0.672	0	50	ACAA	in-vitro
CN1C[C@H]2CCC(=O)C[C@H]2C1	238901811	MVEQRJSCNVLNHY-SFYZADRCSA-N	153.225	0.917	0	50	ACAA	
CC[C@]1(C(=O)OC)O[C@@]1(C)COC	669384467	WMWUTBNYNXTOFY-DTWKUNHWSA-N	188.223	0.744	0	50	ACAA	
CCC[C@H]1CN=C(N2CC[C@@H]2CO)N1	1776003907	JSBRBWMKALBZKB-DTWKUNHWSA-N	197.282	0.181	0	50	ACAA	
O=Cc1ccc(O)c(C(=O)O)c1	1655486	UTCFOFWMEPQCSR-UHFFFAOYSA-N	166.132	0.903	0	50	ACAA	in-vitro
Nc1cccc(OCCO)c1	2030293	PRMZVGDZZPRZIF-UHFFFAOYSA-N	153.181	0.640	0	50	ACAA	in-vitro
Cc1ccc[n+](C)c1	2166184	MPUIJCPHOVBPOB-UHFFFAOYSA-N	108.164	0.820	0	50	ACAA	
CC(=O)CCn1cncn1	2555552	YEOXPHBIXHBTOZ-UHFFFAOYSA-N	139.158	0.257	0	50	ACAA	in-vitro
C[C@H]1C(=O)NC(=O)C1(C)C	2564004	SUPYQTKKYLUOBW-BYPYZUCNSA-N	141.170	0.305	0	50	ACAA	
CN1C(=O)[C@@H](O)C[C@H]1c1cccnc1	3869580	XOKCJXZZNAUIQN-IUCAKERBSA-N	192.218	0.346	0	50	ACAA	endogenous,world
CC(=O)NC1CC1	5383077	DUUADMGTZDJNRI-UHFFFAOYSA-N	99.133	0.285	0	50	ACAA	
Nc1cccc(N2CCNC2=O)c1	19093509	BPKSYMQSNOQBGA-UHFFFAOYSA-N	177.207	0.798	0	50	ACAA	in-vitro
COC[C@H](N)C(C)C	19735458	PVNWTJLUPPXWDT-LURJTMIESA-N	117.192	0.616	0	50	ACAA	in-vitro
Cc1nn2c(S)nnc2s1	33846226	PDASXRXJUZFOPX-UHFFFAOYSA-N	172.238	0.783	0	50	ACAA	
COC(=O)[C@@H]1CSCCC1=O	35269704	MCUXKFHPGMEIIW-RXMQYKEDSA-N	174.221	0.482	0	50	ACAA	in-vitro
CCc1[nH]cnc1C(=O)OC	39057720	VNGWRKLREBFVDD-UHFFFAOYSA-N	154.169	0.759	0	50	ACAA	
Cc1n[nH]c(CN2CCCC2=O)n1	65535712	IBSVWJZVQXJLCD-UHFFFAOYSA-N	180.211	0.236	0	50	ACAA	
O=C(O)c1ccc(Cl)c(=O)[nH]1	82046699	GJCDETCQSYSYFT-UHFFFAOYSA-N	173.555	0.727	0	50	ACAA	
O=C1N[C@@H]2CCC[C@H]3[C@H]2[C@H]13	104092359	RRYIVCBIOGTZAH-BDVNFPICSA-N	137.182	0.531	0	50	ACAA	
O=C1N[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]12	104286056	PXVPYHYSHODJCI-ZQBLYPSISA-N	161.204	0.553	0	50	ACAA	
N[C@H]1CCCC(F)(F)[C@@H]1O	116981895	YELVGYMNGIHCKI-CRCLSJGQSA-N	151.156	0.494	0	50	ACAA	
CC(C)c1cc(=O)[nH]c2ncnn12	129027053	WWNZFUVTKITLHG-UHFFFAOYSA-N	178.195	0.541	0	50	ACAA	
COC(=O)c1c(O)ccn1C	170637629	HJHSYAMEFMNNBD-UHFFFAOYSA-N	155.153	0.517	0	50	ACAA	in-vitro
CCOC(=O)[C@@]1(C)CCNC1=O	196149260	LDJOKVMAYHUXLD-QMMMGPOBSA-N	171.196	0.076	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCNC(=O)CC1	215507505	XNAYEIBOTNDYMF-ZCFIWIBFSA-N	171.196	0.076	0	50	ACAA	
O=S1(=O)CC[C@H]2CCCCN21	238610975	UVOXVZYPIOBZRK-SSDOTTSWSA-N	175.253	0.574	0	50	ACAA	
CC[C@@H]1NCC[C@H]1N1CCOCC1	575548276	CLLNYPFUSOTJHW-VHSXEESVSA-N	184.283	0.459	0	50	ACAA	
C=CC(=O)N1C[C@@H]2[C@@H]3COC[C@H]3[C@H]2C1	888098991	ZJAUYYOPNRSGGC-XKNYDFJKSA-N	193.246	0.523	0	50	ACAA	
CN1C[C@@]23CCC[C@]2(CNC3)C1	1536221407	CNPMZLTZZBMNLH-UWVGGRQHSA-N	166.268	0.692	0	50	ACAA	
CC[C@H](CO)NC1=NCCN1CC	1776003764	GVUGSYPYPPCTKZ-MRVPVSSYSA-N	185.271	0.038	0	50	ACAA	
O=C1CCCC[C@H](O)CNCC1	1857783348	GGAHQGXUUYHVNH-VIFPVBQESA-N	171.240	0.470	0	50	ACAA	
O=C1N[C@@H]2C=C[C@H]1C2	158452	DDUFYKNOXPZZIW-CRCLSJGQSA-N	109.128	0.061	0	50	ACAA	in-vitro
COc1ccc(C(N)=O)cn1	393146	KXDSMFBEVSJYRF-UHFFFAOYSA-N	152.153	0.189	0	50	ACAA	
CCOC(=O)[C@H]1O[C@@H]1C	2016529	VYXHEFOZRVPJRK-UHNVWZDZSA-N	130.143	0.337	0	50	ACAA	
Cc1ccnc(N)c1C(=O)O	2585537	VLGIIWGQCIFWPV-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
CNCCc1cn[nH]c1	4384436	XTWUIUOKJXWWOJ-UHFFFAOYSA-N	125.175	0.172	0	50	ACAA	in-vitro
CC[C@@H](NC)C(=O)OC	13346987	INBBIXRVEUBDRU-RXMQYKEDSA-N	131.175	0.157	0	50	ACAA	in-vitro
CCOc1ncc(F)c(=O)[nH]1	14982788	XREDGJFKPWBNRQ-UHFFFAOYSA-N	158.132	0.308	0	50	ACAA	
CN(C)c1cc2[nH]c(=O)[nH]c2cc1N	20198682	NWDYHBKGWDUCBP-UHFFFAOYSA-N	192.222	0.504	0	50	ACAA	in-vitro
COc1nncs1	39302470	VIZIACHUGMBQRP-UHFFFAOYSA-N	116.145	0.547	0	50	ACAA	
CNC(=O)c1ccc(N)cc1F	43570450	XOKAXPQJUODMSH-UHFFFAOYSA-N	168.171	0.768	0	50	ACAA	in-vitro
Cn1nccc1[C@@H](O)c1ccccn1	69019256	RVONLUCCVPQWLX-JTQLQIEISA-N	189.218	0.897	0	50	ACAA	
COc1nn(C)cc1N	72339726	BRXSXFLSHMQQJY-UHFFFAOYSA-N	127.147	0.011	0	50	ACAA	in-vitro
C[C@@]1(N)CCOC1	76570004	VSAPWIUQDZKEBG-RXMQYKEDSA-N	101.149	0.124	0	50	ACAA	in-vitro
CCOC(=O)/C=C(/N)C(F)(F)F	95616610	NXVKRKUGIINGHD-ONEGZZNKSA-N	183.129	0.954	0	50	ACAA	
CN1CCC2(CC1)C[C@@H](CO)CO2	110914930	MBPRGJJQXIDPSL-VIFPVBQESA-N	185.267	0.480	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@H]2C=CS[C@H]21	167440641	YOJGUMOABUROBG-UOWFLXDJSA-N	142.179	0.946	0	50	ACAA	
Cc1cc(N)c(C)nc1C(=O)O	214898343	AJLQFTHHHTZKJU-UHFFFAOYSA-N	166.180	0.979	0	50	ACAA	
O[C@H]1CC[C@H]2[C@H]1[C@H]1CC[C@@H](O)[C@H]21	257346409	CFYUQSXXJZGPEE-AZVNGCGHSA-N	168.236	0.774	0	50	ACAA	
CCC[C@H](N)[C@]1(O)CCCOC1	958528464	SXJFKIZLDVXLST-IUCAKERBSA-N	173.256	0.655	0	50	ACAA	
CC1(C)C(=O)NC12CCOCC2	2325904058	PIJOGSNJIPYBTA-UHFFFAOYSA-N	169.224	0.692	0	50	ACAA	
N[C@@H](Cc1ccc(O)cc1F)C(=O)O	2539793	WEJIXBMNLWITCR-QMMMGPOBSA-N	199.181	0.486	0	50	ACAA	
CC(C)Oc1c(OC(C)C)c(=O)c1=O	2545328	KCZPGGVPQXQGEJ-UHFFFAOYSA-N	198.218	0.857	0	50	ACAA	in-vitro
Cc1ccc2nc(N)[nH]c(=O)c2c1	2560062	DJYDUJAKTAWKTN-UHFFFAOYSA-N	175.191	0.814	0	50	ACAA	
NC[C@@H]1CCCC[C@H]1O	4262062	JGKFBZBVCAWDFD-NKWVEPMBSA-N	129.203	0.496	0	50	ACAA	in-vitro
CCC1(CC)C(=N)N(C)C(=O)NC1=O	4955362	IBQVOKYDVAXLDM-UHFFFAOYSA-N	197.238	0.952	0	50	ACAA	
C[C@@H]1CCNC(=O)CC1	6037431	BXYQVGFHMYTNBX-LURJTMIESA-N	127.187	0.923	0	50	ACAA	
O=C(O)C/C=C\CC(=O)O	7996174	YHGNXQAFNHCBTK-UPHRSURJSA-N	144.126	0.492	0	50	ACAA	in-vitro
O=C(CCO)c1ccc(O)cc1	13118172	LTEPZFZSPZASKJ-UHFFFAOYSA-N	166.176	0.957	0	50	ACAA	endogenous,in-man
CN(C)c1ncc2[nH]cnc2n1	13284743	BXJVBCCMZKYRGE-UHFFFAOYSA-N	163.184	0.419	0	50	ACAA	in-vitro
CCOC(=O)NO	13513507	VGEWEGHHYWGXGG-UHFFFAOYSA-N	105.093	0.122	0	50	ACAA	in-vitro
CC(C)[C@@H](Nc1ncccn1)C(=O)O	13536181	RKKICYDIFVXALK-SSDOTTSWSA-N	195.222	0.998	0	50	ACAA	
Cc1nc(C(=O)NCCCO)co1	22606281	AIZXYJZSRGJDHI-UHFFFAOYSA-N	184.195	0.095	0	50	ACAA	
CN[C@H]1CCC[C@@H](O)C1	38889581	HQAAWQKUJZFQLK-NKWVEPMBSA-N	129.203	0.509	0	50	ACAA	in-vitro
Nc1ccc([C@@H](N)C(=O)O)cc1	39058547	OOASNXLDNAKYSG-SSDOTTSWSA-N	166.180	0.353	0	50	ACAA	
Nc1ncc(Br)nc1O	71610483	AVYHXGVOSTVAKN-UHFFFAOYSA-N	190.000	0.527	0	50	ACAA	in-vitro
NC[C@H]1CCC1(F)F	95743487	MLCCHSZUZDDCAR-SCSAIBSYSA-N	121.130	0.990	0	50	ACAA	
OC[C@@]12CCC[C@@H](CNC1)C2	238695008	LAMYFSUKADWIRM-RKDXNWHRSA-N	155.241	0.759	0	50	ACAA	
CCO[C@H]1CN(CC)C[C@H]1N	244741846	NXWPZLVVLITYTP-SFYZADRCSA-N	158.245	0.054	0	50	ACAA	
O[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@H]1O	248070504	XZDKBXDSOIMBNM-HMELBQQSSA-N	168.236	0.774	0	50	ACAA	in-vitro
COC(=O)[C@@]1(CN)C[C@@H]1C1CC1	601014761	BPYFLUFKCCEQNW-VXNVDRBHSA-N	169.224	0.534	0	50	ACAA	
NC[C@@]1(CO)C[C@H]1C(F)(F)F	1857780728	INEJSHMNCMOXLX-RFZPGFLSSA-N	169.146	0.506	0	50	ACAA	
N[C@H](Cc1ccc(O)cc1F)C(=O)O	1610861	WEJIXBMNLWITCR-MRVPVSSYSA-N	199.181	0.486	0	50	ACAA	
CN(C)C(=O)c1ccccc1N	6871404	DPXIIVXPZPOINE-UHFFFAOYSA-N	164.208	0.971	0	50	ACAA	in-vitro
C[C@@H](CN)Oc1cccnc1	12953634	LYGNMSMUTCMNQF-ZETCQYMHSA-N	152.197	0.808	0	50	ACAA	in-vitro
CCCCON	14986309	WCVVIGQKJZLJDB-UHFFFAOYSA-N	89.138	0.677	0	50	ACAA	in-vitro
O=Cc1ncccn1	15022141	CCOXWRVWKFVFDG-UHFFFAOYSA-N	108.100	0.289	0	50	ACAA	in-vitro
COC(=O)c1cccc(C=O)n1	19092146	CERBENZCBVYKEF-UHFFFAOYSA-N	165.148	0.681	0	50	ACAA	in-vitro
CCC(C)(C)NC(=O)C(=O)O	19092890	SXYKFPNCYFZNQK-UHFFFAOYSA-N	159.185	0.376	0	50	ACAA	in-vitro
OCCc1cc(C2CCNCC2)no1	19686202	RSZKCZVINIBWNF-UHFFFAOYSA-N	196.250	0.676	0	50	ACAA	
COC(=O)Cn1ccnc1	20362220	MENQOXBTQWXPJA-UHFFFAOYSA-N	140.142	0.056	0	50	ACAA	in-vitro
CCC1(O)CCNCC1	20439023	HLKJSNPSNJCJCC-UHFFFAOYSA-N	129.203	0.511	0	50	ACAA	in-vitro
O=C(O)C12CCN(CC1)CC2	20443541	XXPLDHNFTITERR-UHFFFAOYSA-N	155.197	0.557	0	50	ACAA	
COCc1oncc1C(=O)O	34364522	VKYAVCXPZKRQAJ-UHFFFAOYSA-N	157.125	0.519	0	50	ACAA	in-vitro
C[C@H](O)c1cccnn1	34496942	REKAZYZDOBKGMH-YFKPBYRVSA-N	124.143	0.530	0	50	ACAA	
COC(=O)Cc1ccc(N)cc1N	40545058	WGFWHNUTXPYEJO-UHFFFAOYSA-N	180.207	0.567	0	50	ACAA	
O=C1CCNCC1(F)F	95742661	GJZWWZNZCUFGFS-UHFFFAOYSA-N	135.113	0.184	0	50	ACAA	in-vitro
O=C1[C@H]2[C@H]3C=C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]1[C@@H]3[C@H]24	104291693	QRAUHJYDFILDKP-SMQKIEMPSA-N	186.210	0.678	0	50	ACAA	
CC1(C)CN[C@@H]1C(=O)O	104697532	AWQHNYKQPOONLR-SCSAIBSYSA-N	129.159	0.069	0	50	ACAA	in-vitro
NC(=O)c1cccc2c1CCNC2	125654658	KYHDUNKFNMWCPU-UHFFFAOYSA-N	176.219	0.431	0	50	ACAA	
NNc1cnnc(Cl)c1	141654473	YVKNNAAXBXSJCQ-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	
O=C1NCC12CCC2	146372858	JCPLQTZVBUXJGQ-UHFFFAOYSA-N	111.144	0.287	0	50	ACAA	
C[C@@H]([C@H]1CCNC1)N1CCOCC1	238436610	FFHKMKDBJOIJCX-UWVGGRQHSA-N	184.283	0.317	0	50	ACAA	
N[C@@H]1COC2(CCC2)C1	238595047	FOBOXLVXXYQTAK-LURJTMIESA-N	127.187	0.657	0	50	ACAA	
O=C1N[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@H]2C[C@H]21	247960048	PXVPYHYSHODJCI-JQVLLDJOSA-N	161.204	0.553	0	50	ACAA	
N[C@H](C1CCOCC1)C1(CO)CCC1	259564811	VHDSGWBCAVRIRN-SNVBAGLBSA-N	199.294	0.903	0	50	ACAA	
C[C@H]1CCCC[C@@]12CC(=O)NN2	521399064	WPYDONLBANTSPV-IONNQARKSA-N	168.240	0.960	0	50	ACAA	
COC[C@@H]1CCOCCN1	1772717362	VWOXEYWMBBHQFE-ZETCQYMHSA-N	145.202	0.011	0	50	ACAA	
NCCC(F)(F)CC(=O)O	1857779491	YSEBJQVUUGTXSR-UHFFFAOYSA-N	153.128	0.445	0	50	ACAA	
O=CC1=NOC2(CCC2)C1	1857781301	GRNUOGAUBUHHSZ-UHFFFAOYSA-N	139.154	0.884	0	50	ACAA	
CC1(C)CN[C@H](CC(=O)O)CO1	1857783576	ZCMWXRXMBWSUBM-ZCFIWIBFSA-N	173.212	0.228	0	50	ACAA	
O=C(O)CCC(=O)Nc1ccccn1	37821	BQTOWQQIWDSOTG-UHFFFAOYSA-N	194.190	0.885	0	50	ACAA	in-vitro
CCOC(=O)CC(=O)C1CC1	1627176	LFSVADABIDBSBV-UHFFFAOYSA-N	156.181	0.919	0	50	ACAA	in-vitro
COC(=O)CCSCC(=O)OC	1689539	XNDKLLFGXIEGKL-UHFFFAOYSA-N	192.236	0.456	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@H](C(=O)O)C1(Cl)Cl	3121384	RPCDSJZGXPPDGQ-XIXRPRMCSA-N	198.989	0.576	0	50	ACAA	
N[C@H]1CCCNCC1	6691886	ZRNRPJNPCUSWGU-LURJTMIESA-N	114.192	0.087	0	50	ACAA	in-vitro
O=C(O)c1cnoc1	13483537	LYPXTDXYEQEIIN-UHFFFAOYSA-N	113.072	0.373	0	50	ACAA	in-vitro
c1ccc(CCN2CCOCC2)nc1	19851449	GRKACIXCRNRVBC-UHFFFAOYSA-N	192.262	0.956	0	50	ACAA	in-vitro
Cn1cc(N)cc1C(=O)O	33430670	MUEOQEUSJMFYHV-UHFFFAOYSA-N	140.142	0.306	0	50	ACAA	in-vitro
COc1cncc(N)c1OC	35270337	KOSAVBLGLHXMDI-UHFFFAOYSA-N	154.169	0.681	0	50	ACAA	
NCC1CCC(=O)CC1	35569360	YCONSIXZNJVTBN-UHFFFAOYSA-N	127.187	0.704	0	50	ACAA	in-vitro
CCNCCn1ccnc1	41042025	NVYAUEUOIDPZCX-UHFFFAOYSA-N	139.202	0.493	0	50	ACAA	in-vitro
Clc1ncc2c(n1)CNCC2	75629590	YMJIKGJKYMEOCM-UHFFFAOYSA-N	169.615	0.776	0	50	ACAA	in-vitro
COC1(CN)CCOCC1	78724981	AUJNIQIBGYNOMN-UHFFFAOYSA-N	145.202	0.141	0	50	ACAA	in-vitro
COC(=O)C[C@](C)(N)C1CC1	86851398	PZVGMAKESFMVMU-QMMMGPOBSA-N	157.213	0.677	0	50	ACAA	in-vitro
Nc1[nH]nc2cccnc12	95087832	MJEPPEQNLZSPAP-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)[C@H]1CCCCO1	116673925	WYDIVKOQOYFTFT-SFYZADRCSA-N	187.239	0.446	0	50	ACAA	
OCc1ccc(-n2nccn2)cc1	142247045	LSYJFNSQLMNSIH-UHFFFAOYSA-N	175.191	0.760	0	50	ACAA	
Cn1cnc2cncc(C(=O)O)c21	213601057	UGTAVVBRLPXKCV-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	
NCC1(O)C[C@H]2CC[C@@H](C2)C1	238620442	DOGJWHRVVHQSHY-YUMQZZPRSA-N	155.241	0.886	0	50	ACAA	
C[C@]1(O)CC[C@@H](O)CC1	238765339	YXZQSMBYXJWRSP-KNVOCYPGSA-N	130.187	0.672	0	50	ACAA	
COC1(C[C@@H](N)C(=O)O)CCC1	334163865	QKFLWCDALDONOJ-ZCFIWIBFSA-N	173.212	0.358	0	50	ACAA	
CCC(=O)N1CC(O)(C(F)F)C1	335412135	IKQNCUQKPUJJJP-UHFFFAOYSA-N	179.166	0.235	0	50	ACAA	
CO[C@@H]1CN(C)[C@](C)(CO)C1	536948713	LNMFOZBPICUCEW-YUMQZZPRSA-N	159.229	0.088	0	50	ACAA	
Nc1nccn2ncc(C(=O)O)c12	1772717685	XAZNAENFVDAHEK-UHFFFAOYSA-N	178.151	0.010	0	50	ACAA	
C=CC(=O)NCCc1nccc(O)n1	1875370072	AWUPRVOKEBGHQZ-UHFFFAOYSA-N	193.206	0.027	0	50	ACAA	
CC1(C)OC[C@H](CO)O1	155398	RNVYQYLELCKWAN-YFKPBYRVSA-N	132.159	0.130	0	50	ACAA	in-vitro
Cc1cc(C[C@@H](C)N)n[nH]1	1304674	OHGJHBXVKFERPR-RXMQYKEDSA-N	139.202	0.608	0	50	ACAA	in-vitro
CC(=O)c1cccnn1	1607046	FTSKLNSVINAQGJ-UHFFFAOYSA-N	122.127	0.679	0	50	ACAA	in-vitro
Nc1nc(CCC(=O)O)cs1	1769323	VJYCHPGHOKIDDH-UHFFFAOYSA-N	172.209	0.743	0	50	ACAA	in-vitro
CCNC(=O)CC	2169588	ABMDIECEEGFXNC-UHFFFAOYSA-N	101.149	0.533	0	50	ACAA	in-vitro
N[C@H]1CCC[C@H](O)C1	2511719	NIQIPYGXPZUDDP-WDSKDSINSA-N	115.176	0.249	0	50	ACAA	in-vitro
Cc1ccc(S(N)(=O)=O)cc1F	2584098	IJEDLYZMLJORCY-UHFFFAOYSA-N	189.211	0.782	0	50	ACAA	
O=C(O)[C@H]1CC(=O)N(C2CC2)C1	4205259	AJVZAQNEJHXULB-YFKPBYRVSA-N	169.180	0.082	0	50	ACAA	in-vitro
NCCCc1ccncc1	11570839	JURFPUSNTWSSPJ-UHFFFAOYSA-N	136.198	0.973	0	50	ACAA	in-vitro
CCC[S@](=O)CC(=O)O	19092323	OLRNKYQPICWEGH-SECBINFHSA-N	150.199	0.230	0	50	ACAA	in-vitro
CCOC(=O)CN1CCOC1=O	20431350	UKYQTCGYTBRHNO-UHFFFAOYSA-N	173.168	0.002	0	50	ACAA	in-vitro
CC(=O)[C@H]1CCCCN1	22015044	SHTKZOSFNVMLJZ-SSDOTTSWSA-N	127.187	0.718	0	50	ACAA	in-vitro
OCc1[nH]cnc1C(F)(F)F	32206133	LOQHFYRPMOANSF-UHFFFAOYSA-N	166.102	0.921	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(N)C1	39084501	RYGHDJBBUKJALE-GMSGAONNSA-N	198.266	0.955	0	50	ACAA	in-vitro
Cc1ccc2c(c1)[n+]([O-])cc[n+]2[O-]	39134338	JIEHFNJWOXJIKY-UHFFFAOYSA-N	176.175	0.415	0	50	ACAA	
O=C(O)c1cnn(-c2cccnc2)c1	68590445	MEKNAPSWZLHSTM-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
COC(=O)c1cc2c(cn1)CC(=O)N2	95707251	URBPDQPTGVJARZ-UHFFFAOYSA-N	192.174	0.363	0	50	ACAA	
CS[C@]1(CO)[C@H]2C=C[C@H]1CC2=O	104300499	GSEBPVWTCFXEHZ-ZKWXMUAHSA-N	184.260	0.856	0	50	ACAA	
CC1(C)CCNS1(=O)=O	148581266	KWXZHEYNEMPUKK-UHFFFAOYSA-N	149.215	0.088	0	50	ACAA	
NCC1(n2cccn2)CCOCC1	221300935	JXYFCDAHHUVXSY-UHFFFAOYSA-N	181.239	0.348	0	50	ACAA	
OC1CCC2(CC1)CNC2	238644358	CARZJFHAFKTUQP-UHFFFAOYSA-N	141.214	0.511	0	50	ACAA	
O=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@@H]1[C@H]1C=C[C@@H]4[C@@H]3[C@H]12	257346558	QRAUHJYDFILDKP-UMIGKZIWSA-N	186.210	0.678	0	50	ACAA	
CN[C@H]1CC[S@@](=N)(=O)C1	685944163	UEENHLAKPNXRPW-SSDLBLMSSA-N	148.231	0.025	0	50	ACAA	
O[C@@H]1C=C(Br)COC1	953117211	FVPUDSAWBMEFFC-RXMQYKEDSA-N	179.013	0.656	0	50	ACAA	
CN(C)C(=O)C1(N)CC(F)(F)C1	1536220165	VRDNLJPXKNCSAT-UHFFFAOYSA-N	178.182	0.201	0	50	ACAA	
CN[C@H]1C[C@H]2CNC(=O)C[C@H]2C1	1800411393	IWIUDURBAZLZDX-GJMOJQLCSA-N	168.240	0.121	0	50	ACAA	
CC(=O)N[C@H](C(=O)O)c1ccccc1	135396	VKDFZMMOLPIWQQ-VIFPVBQESA-N	193.202	0.948	0	50	ACAA	in-vitro
C=CC(=O)OC	1608901	BAPJBEWLBFYGME-UHFFFAOYSA-N	86.090	0.345	0	50	ACAA	endogenous,in-man
CCNC[C@@H]1CCCO1	2170194	HLSDMLXXPIEJFI-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
COC(=O)CC(=O)OC(C)(C)C	2584404	XPSYZCWYRWHVCC-UHFFFAOYSA-N	174.196	0.891	0	50	ACAA	in-vitro
O=C(c1cccs1)C(O)O	3051942	QWJMABWHVYMFFF-UHFFFAOYSA-N	158.178	0.242	0	50	ACAA	in-vitro
O=C(O)C[C@H]1CCNC1	4202509	OUENRUZPZZFMCA-RXMQYKEDSA-N	129.159	0.071	0	50	ACAA	in-vivo
O=C(O)[C@H]1C[C@@H]2CCCC[C@@H]2N1	4207267	CQYBNXGHMBNGCG-BIIVOSGPSA-N	169.224	0.992	0	50	ACAA	
Cc1ccc(O)c(C[C@@H](N)C(=O)O)c1	4796101	RPDMZAYNSCPHJK-MRVPVSSYSA-N	195.218	0.655	0	50	ACAA	
CCCNC[C@H](C)O	5431020	JGILRTUNWCFJOU-LURJTMIESA-N	117.192	0.367	0	50	ACAA	
COC(=O)c1cc[nH]c1C(=O)OC	14684351	AKJAEUGFSVPHBU-UHFFFAOYSA-N	183.163	0.588	0	50	ACAA	
CCOC(=O)c1ncccc1N	14982145	FKDRDUIRSZRBSN-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
CCOC(=O)c1nc(N)cn1C	15906913	HHFXKJLDMNBQRA-UHFFFAOYSA-N	169.184	0.179	0	50	ACAA	in-vitro
Oc1nnc(C(F)(F)F)o1	33834957	WBAFTNAJPQGNME-UHFFFAOYSA-N	154.047	0.794	0	50	ACAA	in-vitro
C[C@]1(N)CC1(F)F	34347236	WZJVQMNCLMJULR-VKHMYHEASA-N	107.103	0.743	0	50	ACAA	in-vitro
CCOC(=O)c1cn(C)nc1O	34616589	YWMNONDJOJDGQH-UHFFFAOYSA-N	170.168	0.302	0	50	ACAA	in-vitro
CC(C)COc1c[nH]c(CO)cc1=O	36262195	SWGZENONIMEVGU-UHFFFAOYSA-N	197.234	0.902	0	50	ACAA	
C1CNCC2(C1)OCCO2	39220129	FZWPOVPBHOSLFN-UHFFFAOYSA-N	143.186	0.113	0	50	ACAA	
Cc1[nH]ncc1[C@H](C)O	75852801	LMHZDERXBFIBNC-YFKPBYRVSA-N	126.159	0.771	0	50	ACAA	in-vitro
COc1cccc(CCO)c1CCO	95629521	CVFNRJHSZMTEGQ-UHFFFAOYSA-N	196.246	0.765	0	50	ACAA	
N[C@H]1CCOC[C@@H]1F	95670845	RTWSYKYQHQVELW-WHFBIAKZSA-N	119.139	0.072	0	50	ACAA	in-vitro
O[C@H]1CC[C@H](N2CCOCC2)CC1	100017387	AIFIVCWONKRRJQ-AOOOYVTPSA-N	185.267	0.622	0	50	ACAA	
O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)O	100963287	HAQPSNHNVBEWRO-BIVRFLNRSA-N	182.175	0.269	0	50	ACAA	
Cn1cc(C=O)c(-c2ccnn2C)n1	236104602	VZWLFQAOEJHFDK-UHFFFAOYSA-N	190.206	0.633	0	50	ACAA	
CC1(C)OC[C@@H]2C[C@]21N	521398932	RYJSLMAXQCGDMN-FSPLSTOPSA-N	127.187	0.513	0	50	ACAA	
C[C@@H](O)CONC(=O)[C@H](C)C1CC1	1776000001	PCYGOMGNJRQYOW-RNFRBKRXSA-N	187.239	0.461	0	50	ACAA	
COC(=O)C1CC1	164516	PKAHQJNJPDVTDP-UHFFFAOYSA-N	100.117	0.569	0	50	ACAA	in-vitro
COc1ccc(CNCCO)cc1	1712827	UBLCRUHXSMDNQZ-UHFFFAOYSA-N	181.235	0.777	0	50	ACAA	in-vitro
COC(=O)c1ccnc(C(=O)OC)c1	1719237	TVKOFNSTLWFQHY-UHFFFAOYSA-N	195.174	0.655	0	50	ACAA	in-vitro
CC[C@H](C)N	1850036	BHRZNVHARXXAHW-BYPYZUCNSA-N	73.139	0.744	0	50	ACAA	endogenous,in-man
O=C(O)c1cnc2n(c1=O)CCS2	2159658	LNTBEMJFYFIVCQ-UHFFFAOYSA-N	198.203	0.047	0	50	ACAA	in-vitro
Cc1cc(N)nn1C	2537814	YGRLFMMSIGPOOI-UHFFFAOYSA-N	111.148	0.311	0	50	ACAA	in-vitro
O=C(O)Cc1ncccn1	2540589	NRRCYZPJUABYHL-UHFFFAOYSA-N	138.126	0.104	0	50	ACAA	in-vitro
CC(C)(C)[S@](N)=O	4625251	CESUXLKAADQNTB-ZETCQYMHSA-N	121.205	0.407	0	50	ACAA	
CCSC(=N)NN	6411412	FJAQOSQLBLPALR-UHFFFAOYSA-N	119.193	0.138	0	50	ACAA	
COC(=O)c1cc(C(=O)O)ccc1O	14443336	JDUYMWSYTIJMJO-UHFFFAOYSA-N	196.158	0.877	0	50	ACAA	in-vitro
CCOC(=O)c1csc(N)n1	18210877	XHFUVBWCMLLKOZ-UHFFFAOYSA-N	172.209	0.902	0	50	ACAA	in-vitro
Cn1c([C@H](O)CO)nc2ccccc21	55382743	HDBUBUGHVUZMHK-SECBINFHSA-N	192.218	0.599	0	50	ACAA	
N=S1(=O)CCOCC1	66322763	UGKYIHYYWHSBPK-UHFFFAOYSA-N	135.188	0.063	0	50	ACAA	
O=C(O)C1CSC1	71788844	BDIPXAVHQNFRNU-UHFFFAOYSA-N	118.157	0.434	0	50	ACAA	in-vitro
COC(=O)Cc1ccnc(OC)c1	117793732	DYSQOHVZTYEIRM-UHFFFAOYSA-N	181.191	0.806	0	50	ACAA	
Cc1nn(C)c(Cl)c1[S@@](=O)O	200112221	QWMRGPBIMKJNPM-UHFFFAOYSA-N	194.643	0.963	0	50	ACAA	
C=CC(=O)N[C@@H]1CCCOCC1	307570749	CSZAYRHKXVPSRO-MRVPVSSYSA-N	169.224	0.858	0	50	ACAA	
O=C(n1ccnc1)n1ccnc1	155422	PFKFTWBEEFSNDU-UHFFFAOYSA-N	162.152	0.596	0	50	ACAA	in-vitro
O=c1cc(Cl)nc(O)[nH]1	1494932	PKUFNWPSFCOSLU-UHFFFAOYSA-N	146.533	0.129	0	50	ACAA	in-vitro
OCCn1nnc2ccccc21	1571224	VHEODZYQZLRPTF-UHFFFAOYSA-N	163.180	0.424	0	50	ACAA	
NNc1ccncc1	1596462	KRTLKPFLTASKCG-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
O=C(NCc1ccccc1)OCCO	1656301	YFLRYAVDPKONNX-UHFFFAOYSA-N	195.218	0.905	0	50	ACAA	in-man
Cc1ncc[nH]1	8283844	LXBGSDVWAMZHDD-UHFFFAOYSA-N	82.106	0.718	0	50	ACAA	in-vitro
Oc1ccc(Cc2nnn[nH]2)cc1	10336084	MEEDVZNIMBGRPZ-UHFFFAOYSA-N	176.179	0.496	0	50	ACAA	
Cc1ccc([C@@H]2NC(=O)NC2=O)cc1	13550807	CSJOIZOYRMNZDL-QMMMGPOBSA-N	190.202	0.876	0	50	ACAA	
N[C@@H]1CCSC1	19090215	GBNRIMMKLMTDLW-SCSAIBSYSA-N	103.190	0.451	0	50	ACAA	in-vitro
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1N	19093083	FWTQHXAYMVYHKX-UHFFFAOYSA-N	191.190	0.107	0	50	ACAA	in-vitro
OC[C@@H]1Cc2ccccc2CN1	19798351	ZSKDXMLMMQFHGW-JTQLQIEISA-N	163.220	0.693	0	50	ACAA	in-vivo
C[C@@H]1NCCN2CCC[C@@H]12	20999724	JTFHNFCIQLHQAY-YUMQZZPRSA-N	140.230	0.443	0	50	ACAA	in-vitro
CCNC[C@@H](O)CC	30834289	JRLAKNMVEGRRGK-LURJTMIESA-N	117.192	0.367	0	50	ACAA	
NC(=O)c1cccnc1N1CCCC1	32820419	CQCQXTPCAFJRHG-UHFFFAOYSA-N	191.234	0.781	0	50	ACAA	in-vitro
CC(=O)Nc1noc(C)n1	34467114	RECHLHKKOOADPJ-UHFFFAOYSA-N	141.130	0.336	0	50	ACAA	
COCCN[C@@H]1CCCC[C@H]1O	37490561	PYYBPVQMJOOWNO-RKDXNWHRSA-N	173.256	0.526	0	50	ACAA	
COC(=O)[C@H](N)Cc1ccccc1F	57490198	LLMPNHTUKJJNQB-SECBINFHSA-N	197.209	0.869	0	50	ACAA	
NS(=O)(=O)CCC(F)(F)F	67794610	DNCVSZHNFQLPLX-UHFFFAOYSA-N	177.147	0.227	0	50	ACAA	in-vitro
NC1(CCO)CCC1	72266673	AKJLCLKIEWILAH-UHFFFAOYSA-N	115.176	0.250	0	50	ACAA	in-vitro
Oc1nnccc1Cl	77028186	UYWAYTBDMJFIQT-UHFFFAOYSA-N	130.534	0.836	0	50	ACAA	in-vitro
CN(C)CCNCc1ccccn1	90225624	DBEIHURZAFSRSR-UHFFFAOYSA-N	179.267	0.733	0	50	ACAA	in-vitro
C1C[C@@H](C2COC2)CN1	95630861	MXASJDNDNLHYAN-ZCFIWIBFSA-N	127.187	0.242	0	50	ACAA	in-vitro
O=C1CCC2(CC1)CNC(=O)C2	96032459	VDCZRVJPEUWFMI-UHFFFAOYSA-N	167.208	0.636	0	50	ACAA	in-vitro
CNC(=O)NC[C@H]1CCCCN1	125166649	ZRWCVQJYYBSQGX-SSDOTTSWSA-N	171.244	0.058	0	50	ACAA	in-vitro
CC1(C)C(=O)N[C@H]1[C@@H]1CCCO1	225513541	KCWKDTDNBYOHTJ-BQBZGAKWSA-N	169.224	0.690	0	50	ACAA	in-vitro
OCn1cnc2ccccc21	43480	IWCRZZKSGBFRSJ-UHFFFAOYSA-N	148.165	0.986	0	50	ACAA	in-vitro
O=C(O)c1cccc(C(=O)O)n1	105246	WJJMNDUMQPNECX-UHFFFAOYSA-N	167.120	0.478	0	50	ACAA	endogenous,world
CN[C@@H](C(=O)O)C(C)C	403088	AKCRVYNORCOYQT-RXMQYKEDSA-N	131.175	0.315	0	50	ACAA	in-vitro
Cc1nc(C(=O)O)c(=O)[nH]c1C	1740625	KAUAWDMQKHADMP-UHFFFAOYSA-N	168.152	0.085	0	50	ACAA	
Nc1c(F)cncc1F	2386531	XWAOYJHUAQFFMT-UHFFFAOYSA-N	130.097	0.942	0	50	ACAA	in-vitro
CC(C)[C@H](N)P(=O)(O)O	2569589	DGSLPJDIFKVSIB-SCSAIBSYSA-N	153.118	0.105	0	50	ACAA	in-vitro
N=C(N)SCCc1cccc[n+]1[O-]	4532575	QPIXQNIUDLOFKD-UHFFFAOYSA-N	197.263	0.489	0	50	ACAA	
C=Cn1ccnc1	8294952	OSSNTDFYBPYIEC-UHFFFAOYSA-N	94.117	0.984	0	50	ACAA	in-vitro
NCc1cnoc1	9355849	XETGVWXXGWZBDG-UHFFFAOYSA-N	98.105	0.133	0	50	ACAA	in-vitro
COC(=O)c1ccc(CO)c(O)c1	16124450	IPKROFXTOPMVEF-UHFFFAOYSA-N	182.175	0.671	0	50	ACAA	in-vitro
CN(C=O)C[C@@H](C(=O)O)C(F)(F)F	25720897	WTUAFIXYDMFHQY-BYPYZUCNSA-N	199.128	0.338	0	50	ACAA	
Cc1ncc(CO)c(CN)c1O	34926229	NHZMQXZHNVQTQA-UHFFFAOYSA-N	168.196	0.047	0	50	ACAA	endogenous,investigational
O=C(O)Cc1cncc(F)c1	35569956	PDNYDJMSNJBNMP-UHFFFAOYSA-N	155.128	0.848	0	50	ACAA	in-vitro
O=c1[nH]ccn2cccc12	39086884	LFASPBCAVCUZES-UHFFFAOYSA-N	134.138	0.628	0	50	ACAA	in-vitro
COC(=O)c1cccc(=O)[nH]1	39209650	GJLWQAUHCDNAEK-UHFFFAOYSA-N	153.137	0.162	0	50	ACAA	in-vitro
NC(=S)S	59072119	DKVNPHBNOWQYFE-UHFFFAOYSA-N	93.176	0.160	0	50	ACAA	in-vitro,metabolite
NC(=O)c1cc2cccnc2[nH]c1=O	75578989	ZGPPMEADTREHRZ-UHFFFAOYSA-N	189.174	0.022	0	50	ACAA	
O[C@H]1C[C@@H]2CCCCN2C1	83255403	JNCBPYOPMRTLKR-YUMQZZPRSA-N	141.214	0.606	0	50	ACAA	in-vitro
COc1ccccc1[C@@H]1CNCCN1	95067847	XYMDIQVPOIVJPF-JTQLQIEISA-N	192.262	0.929	0	50	ACAA	
CC(=O)C(C(C)=O)C(C(C)=O)C(C)=O	100050477	CSKRBHOAJUMOKJ-UHFFFAOYSA-N	198.218	0.575	0	50	ACAA	in-vitro
CCS(=O)(=O)CCOC	113384644	FNKOPHKKXCVIGY-UHFFFAOYSA-N	152.215	0.068	0	50	ACAA	
COCCOC[C@@H](O)C(F)(F)F	113540518	WHGRCXWCCKKSAT-RXMQYKEDSA-N	188.145	0.573	0	50	ACAA	
Nc1cc2[nH]nnc2cc1F	140173153	SXKUEOVDWAFJSS-UHFFFAOYSA-N	152.132	0.679	0	50	ACAA	
C[C@]1(O)C[C@@H]2C=C[C@@H]3C[C@@H](O)[C@H]1[C@H]32	248000862	FTNVZTMUYHTWIL-AKKLPLMASA-N	180.247	0.940	0	50	ACAA	
NCC12CC(CN1C1CC1)C2	1535640739	ZDQIJSBTWINFST-UHFFFAOYSA-N	152.241	0.572	0	50	ACAA	
Nc1nc2c(O)ncnc2s1	1772716061	MXLKYHZYIWYMQM-UHFFFAOYSA-N	168.181	0.374	0	50	ACAA	
C1CC2(CCN1)OC[C@@H]1C[C@@H]12	1772717911	HZOLGCJWZKLHTP-YUMQZZPRSA-N	153.225	0.775	0	50	ACAA	
OC[C@@H]1CC2(CCSCC2)CN1	1772801715	WZEOWRQAWOMYOE-QMMMGPOBSA-N	187.308	0.854	0	50	ACAA	
COc1ccc(C(=S)NN)cc1	28271	LWUCPXUQMBECHJ-UHFFFAOYSA-N	182.248	0.834	0	50	ACAA	
O=S(=O)(CCO)c1ccccc1	389714	PQVYYVANSPZIKE-UHFFFAOYSA-N	186.232	0.453	0	50	ACAA	
NC(=O)Cc1ccncc1	394960	YEALAJQPOVKTOH-UHFFFAOYSA-N	136.154	0.109	0	50	ACAA	in-vitro
CC(=O)N[C@H](C(=O)O)C(C)C	399365	IHYJTAOFMMMOPX-LURJTMIESA-N	159.185	0.232	0	50	ACAA	endogenous,in-man
OCCNCc1ccccc1	1712826	XNIOWJUQPMKCIJ-UHFFFAOYSA-N	151.209	0.769	0	50	ACAA	
OCCn1cccc1	2556833	ZIOLCZCJJJNOEJ-UHFFFAOYSA-N	111.144	0.480	0	50	ACAA	
c1cn(Cn2ccnc2)cn1	5117644	UYHHYFDKCLECEJ-UHFFFAOYSA-N	148.169	0.585	0	50	ACAA	
CCOC(=O)[C@@H](N)[C@@H](C)CC	5925317	ICPWNTVICOHCML-BQBZGAKWSA-N	159.229	0.923	0	50	ACAA	in-vitro
Nc1cc2c(=O)[nH]cnc2cc1F	7943148	QWHMKSRMYPVROB-UHFFFAOYSA-N	179.154	0.644	0	50	ACAA	in-vitro
CCCO[C@H]1CCNC1	14632014	JWNBCQQQLMTPLP-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
COc1ccccc1C[C@H](O)CO	34529598	DIEYXQVDPMJJRM-VIFPVBQESA-N	182.219	0.591	0	50	ACAA	
O=c1nc(Br)cc[nH]1	40448447	XOHSNTLTQPMYPZ-UHFFFAOYSA-N	174.985	0.532	0	50	ACAA	
C[C@@H]1C[C@@H](N)CCO1	59622645	QPXXGRHIYAAMDU-RITPCOANSA-N	115.176	0.513	0	50	ACAA	in-vitro
O=C(O)c1ccnc2c1OCCO2	66054243	YUYPCIREYQUIAA-UHFFFAOYSA-N	181.147	0.551	0	50	ACAA	in-vitro
Oc1ccc(N2CCSCC2)nn1	67630447	LNPWCHVNCYVDKT-UHFFFAOYSA-N	197.263	0.735	0	50	ACAA	
OCCC1COC1	74938383	LBOMVZHWFXVFLY-UHFFFAOYSA-N	102.133	0.015	0	50	ACAA	in-vitro
CNc1nc(SC)ncc1C(=O)O	85225021	YULKSKDPASSZNR-UHFFFAOYSA-N	199.235	0.938	0	50	ACAA	
O=C(O)c1cccn(C(F)F)c1=O	96024014	QQASNCBWNOWEGS-UHFFFAOYSA-N	189.117	0.942	0	50	ACAA	in-vitro
CSCCOc1cnc(N)nc1	113979549	PZXBGPBKYUSLBG-UHFFFAOYSA-N	185.252	0.801	0	50	ACAA	
CC(=O)O[C@H]1CCCN(C(C)=O)C1	201739844	VPBGVDKCUGRLNL-VIFPVBQESA-N	185.223	0.560	0	50	ACAA	
CC1=C[C@H](C)NC(=O)[C@@H]1C(=O)O	261365606	UCDBMPRNJFGNDB-NTSWFWBYSA-N	169.180	0.152	0	50	ACAA	
O=C(O)[C@@H]1CCc2nncn2CC1	307381417	ZIEDBEUNEFOFHY-ZCFIWIBFSA-N	181.195	0.315	0	50	ACAA	
CN1CC[C@](O)([C@H](N)C(C)(C)C)C1	958528508	PGWQSZJURPMCDQ-PSASIEDQSA-N	186.299	0.426	0	50	ACAA	
CC[C@@H](N)[C@@H](C)CN(C)C	1857787373	ZXYNKTYDSDUCCI-JGVFFNPUSA-N	144.262	0.921	0	50	ACAA	
OC[C@@H]1CCCO1	157469	BSYVTEYKTMYBMK-YFKPBYRVSA-N	102.133	0.158	0	50	ACAA	endogenous,in-man
CCN(C=O)CC	388483	SUAKHGWARZSWIH-UHFFFAOYSA-N	101.149	0.485	0	50	ACAA	
NC[C@@H](O)c1ccccc1	403283	ULSIYEODSMZIPX-MRVPVSSYSA-N	137.182	0.679	0	50	ACAA	endogenous,in-man
CCCc1c[nH]c(=O)[nH]c1=O	403573	JHEKLAXXCHLMNM-UHFFFAOYSA-N	154.169	0.016	0	50	ACAA	
O=C(O)[C@@H]1CC[C@H]1C(=O)O	404805	SUSAGCZZQKACKE-QWWZWVQMSA-N	144.126	0.182	0	50	ACAA	in-vitro
NC(=O)CCNCCc1ccccc1	2568906	MGFDDFHJSUZRFK-UHFFFAOYSA-N	192.262	0.694	0	50	ACAA	in-vitro
C[C@@H]1Oc2ccc(N)cc2NC1=O	3888910	SUYYYBBFOLGROC-YFKPBYRVSA-N	178.191	0.988	0	50	ACAA	in-vitro
CC(C)(C)CC(=O)NCC(=O)O	4344282	CKPFPZCUQJFSPF-UHFFFAOYSA-N	173.212	0.623	0	50	ACAA	in-vitro
COC(=O)c1c(N)nc2n1CCC2	4705415	ZEZTYLMYXMCWMM-UHFFFAOYSA-N	181.195	0.198	0	50	ACAA	
NCCCN1CCC[C@H](CO)C1	6855271	LEGYMQGRRTXEDZ-VIFPVBQESA-N	172.272	0.040	0	50	ACAA	in-vitro
OCCc1ccncc1	8294937	DWPYQDGDWBKJQL-UHFFFAOYSA-N	123.155	0.616	0	50	ACAA	in-vitro
OCc1ccc(F)cn1	14985906	BKLMFAZXPZQITJ-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	in-vitro
O=C1COc2ncccc2N1	16431596	ORNSLMJWQDGQFF-UHFFFAOYSA-N	150.137	0.413	0	50	ACAA	
OC1(C(F)(F)F)CCNCC1	36379830	AXPLSJSIKGZOMF-UHFFFAOYSA-N	169.146	0.663	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCN(C)C1	37758662	DHWKOWPDAGMVOD-ZETCQYMHSA-N	157.213	0.501	0	50	ACAA	in-vitro
OCc1ccc(Cl)nn1	38540915	NEWRIXKPAGUARA-UHFFFAOYSA-N	144.561	0.622	0	50	ACAA	in-vitro
CCOC(=O)c1c(C)ncn1C	39268547	KJDJAZWOHDBZSZ-UHFFFAOYSA-N	168.196	0.905	0	50	ACAA	in-vitro
O=C1C[C@H]2CSC[C@@H](C1)N2	95644219	NNSIOAGUOSMXDT-OLQVQODUSA-N	157.238	0.423	0	50	ACAA	in-vitro
CCN1C[C@@H]2CC[C@H](C1)N2	113262013	CQHRJTNMZSDPJE-OCAPTIKFSA-N	140.230	0.443	0	50	ACAA	
O=C(O)[C@H]1Cc2cc(F)ccc2CN1	113314240	SRLSCFGRFIBSHD-SECBINFHSA-N	195.193	0.925	0	50	ACAA	
C[C@H](O)CN1CCO[C@H](C)C1	156551043	VNBLMWVHBZYUMF-JGVFFNPUSA-N	159.229	0.088	0	50	ACAA	in-vitro
C[C@H]1CNCC[C@]1(C)O	159703135	HWLFFLCRXODCCY-BQBZGAKWSA-N	129.203	0.367	0	50	ACAA	
Nc1cc2nc(Cl)ccn2n1	212364952	SYDSWOMIMXFBIV-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	
CCNCc1cccc(=O)[nH]1	233538972	SDNIEIXWTOHGRD-UHFFFAOYSA-N	152.197	0.484	0	50	ACAA	
OCC1(C(F)F)COC1	238695873	QRAZUHUBNRHJHZ-UHFFFAOYSA-N	138.113	0.260	0	50	ACAA	
OCc1ccc(F)c(CO)c1	238855848	SZESWRAZUYUODM-UHFFFAOYSA-N	156.156	0.810	0	50	ACAA	
O=C(O)C1([C@]2(O)CCCNC2)CCC1	675050563	AKNUCEHGNSHZRZ-JTQLQIEISA-N	199.250	0.356	0	50	ACAA	
C=CC(=O)N1CCO[C@@]2(CCOC2)C1	863970473	MMQPDGYQRIJPKP-JTQLQIEISA-N	197.234	0.190	0	50	ACAA	
CC(C)C[C@H](N)C1(O)CCOCC1	958527813	FBNBKKPZJXBLIB-VIFPVBQESA-N	187.283	0.901	0	50	ACAA	
N[C@@H]1C2C[C@H]3[C@@H](C2)C31C(=O)O	1857779337	GPYJNGCBGYVLJI-SFPANAKKSA-N	153.181	0.054	0	50	ACAA	
NC[C@@H]1NC(=O)c2ccccc21	1857783904	LYNVEDLOCYJVRU-QMMMGPOBSA-N	162.192	0.430	0	50	ACAA	
CCc1nnc([S@@](C)=O)nc1CC	1875389916	NVXQITFVAHJSHS-CYBMUJFWSA-N	199.279	0.734	0	50	ACAA	
COc1cc([C@@H](O)CO)ccc1O	56460	FBWPWWWZWKPJFL-QMMMGPOBSA-N	184.191	0.427	0	50	ACAA	endogenous,in-man
Nc1cccc(N)c1N	87438	RUOKPLVTMFHRJE-UHFFFAOYSA-N	123.159	0.433	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(NN)cc1	153758	ZHYAENSFCNMJQQ-UHFFFAOYSA-N	186.236	0.376	0	50	ACAA	in-vitro
Cc1n[nH]c(=O)[nH]c1=S	1237630	FGZQRZAHVJVJGF-UHFFFAOYSA-N	143.171	0.136	0	50	ACAA	in-vitro
O[C@H]1CCSC1	2033249	BJYXNFYVCZIXQC-BYPYZUCNSA-N	104.174	0.484	0	50	ACAA	
CC[C@H](C)C(=O)NCC(=O)O	3649876	HOACIBQKYRHBOW-YFKPBYRVSA-N	159.185	0.233	0	50	ACAA	endogenous,in-man
Nc1cccc(N2C(=O)CCC2=O)c1	8703417	ZUQYKUSMPKOYEC-UHFFFAOYSA-N	190.202	0.922	0	50	ACAA	
O=C(O)CNC(=O)Oc1ccccc1	19815673	UNVFPUDDHWTMHX-UHFFFAOYSA-N	195.174	0.860	0	50	ACAA	
COC(=O)C1(C)CC(OC)(OC)C1	96372387	RPGQBKLTTDOONQ-UHFFFAOYSA-N	188.223	0.949	0	50	ACAA	in-vitro
COC(=O)N1CCN=C1SC	114095216	HYPMQJSKHPUPFW-UHFFFAOYSA-N	174.225	0.787	0	50	ACAA	in-vitro
C[C@H](C(=O)O)N1CCC1	140704042	UFAWZEXRUMEVNX-RXMQYKEDSA-N	129.159	0.165	0	50	ACAA	
O=C1CCc2ccc(C(=O)O)nc2N1	145476268	FHLYVEYXTXOLGN-UHFFFAOYSA-N	192.174	0.665	0	50	ACAA	
C[C@H](NC(=O)C1CC1)c1nnc[nH]1	219136129	FNMMTWJNZBGENI-YFKPBYRVSA-N	180.211	0.392	0	50	ACAA	
N[C@H]1C[C@H]2C[C@H](O)[C@H]1C2	250624986	BBLGFSOKWOCPFL-AXMZGBSTSA-N	127.187	0.105	0	50	ACAA	in-vitro
O=C1C[C@H](C(=O)O)[C@H]2CCCC[C@@H]2N1	250836574	KZIFWTRFOOLYIE-CSMHCCOUSA-N	197.234	0.766	0	50	ACAA	
C=CC(=O)NCC[C@H](O)C(F)(F)F	585091385	IIZRQLXEADXUOU-YFKPBYRVSA-N	197.156	0.602	0	50	ACAA	
N[C@H]1CCOC2(CC(C(=O)O)C2)C1	585139547	WVZLYRVFQBHWEO-CRMOQAEOSA-N	185.223	0.358	0	50	ACAA	
Cc1cc(N)nn1C1COC1	685951035	CDUBUIDLHFSGLJ-UHFFFAOYSA-N	153.185	0.345	0	50	ACAA	
CC(C)[C@H](N)[C@@]1(O)CCCOCC1	958527508	AXGCFMYUXLXQNA-VHSXEESVSA-N	187.283	0.901	0	50	ACAA	
COC[C@H](N)[C@]1(O)CCC[C@@H](C)C1	958528337	NDIDMCCSSCFBGY-UTLUCORTSA-N	187.283	0.901	0	50	ACAA	
CN1CC[C@](O)([C@@H](N)C2CCC2)C1	958528792	VJDDISPOJNVRRR-VHSXEESVSA-N	184.283	0.180	0	50	ACAA	
Cc1ccccc1-[n+]1[nH]oc(=O)c1C	389311	RHZLDIHXPQBLPE-UHFFFAOYSA-O	191.210	0.861	0	50	ACAA	
CN1C(=O)S[C@@H](CC(=O)O)C1=O	1239580	DTDAHRTUQJWDJJ-VKHMYHEASA-N	189.192	0.155	0	50	ACAA	
O=C1CN=CNc2nc[nH]c21	2539966	ASIWDXWEDFFGPK-UHFFFAOYSA-N	150.141	0.046	0	50	ACAA	
CSc1ncn[nH]1	3165681	QBQOOUMQVKQIQH-UHFFFAOYSA-N	115.161	0.527	0	50	ACAA	
Cc1cncc(C(=O)O)n1	6523515	YDSUJIRXXROKQG-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
Cc1cc[nH]c(=O)n1	18084478	AHHHDTLXONDKQF-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	in-vitro
O=C(O)C(=O)CC(=O)c1ccco1	19850352	DQHQTWRAARLYCW-UHFFFAOYSA-N	182.131	0.506	0	50	ACAA	
C[C@@H]1CC[C@@H](C(=O)O)C[C@@H]1N	149379850	KUPBCZPXBMTAOQ-QYNIQEEDSA-N	157.213	0.835	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H](CN)CC1	242575105	NSIXHHAVJIMVTD-ZKCHVHJHSA-N	171.240	0.925	0	50	ACAA	in-vitro
CC1(CCN)CCNCC1	259511347	ZNRRLEONTJCQES-UHFFFAOYSA-N	142.246	0.725	0	50	ACAA	
C[C@H](CO)SCC1(CO)COC1	379311268	JFXRHAPVICHEEN-SSDOTTSWSA-N	192.280	0.109	0	50	ACAA	
CC1(C)O[C@@H]2COC(=O)[C@@H]2O1	154926	WHPSMBYLYRPVGU-RFZPGFLSSA-N	158.153	0.063	0	50	ACAA	in-vitro
COC(=O)c1ccn(C)c(=O)c1	335028	HQKRJZUSDCFNHF-UHFFFAOYSA-N	167.164	0.172	0	50	ACAA	in-vitro
CC[C@@H](C)NC=O	396311	NRMJMIGWXUCEEW-RXMQYKEDSA-N	101.149	0.531	0	50	ACAA	
O=C(O)[C@@H]1CCCN1c1ncccn1	1341975	UKGYNTRXPAKSOG-ZETCQYMHSA-N	193.206	0.530	0	50	ACAA	biogenic,in-vitro
CC(=O)SCCC(=O)O	1626915	AYQXANXXZYKTDL-UHFFFAOYSA-N	148.183	0.741	0	50	ACAA	in-vitro
Oc1cccc(N2CCNCC2)c1	2510263	AYGYICRITMSJOC-UHFFFAOYSA-N	178.235	0.802	0	50	ACAA	in-vitro
O=C([C@H]1CCCNC1)N1CCCC1	2563878	AMOUVOLDCHVMBJ-VIFPVBQESA-N	182.267	0.608	0	50	ACAA	in-vitro
OCc1cccnc1F	2598033	CMAIZPVYDZEAJD-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	
CCN(CCCCO)N=O	5650306	SAWPRHGGVOPPSR-UHFFFAOYSA-N	146.190	0.762	0	50	ACAA	in-vitro
Nc1cc(=O)[nH]c(=S)n1C1CC1	12428329	SVOANWVDMFURAX-UHFFFAOYSA-N	183.236	0.823	0	50	ACAA	
CN(C)c1ncnc2[nH]cnc12	13516321	BVIAOQMSVZHOJM-UHFFFAOYSA-N	163.184	0.419	0	50	ACAA	endogenous,in-man
CCOCC(C)(C)N	19091959	CSHMRHZWHFQJRX-UHFFFAOYSA-N	117.192	0.760	0	50	ACAA	in-vitro
COC(=O)N(C)OC	32181868	XMRDNYNZIUDSIR-UHFFFAOYSA-N	119.120	0.246	0	50	ACAA	in-vitro
COCCN(C)CCOC	32250787	WOMNOVKEEOBOTB-UHFFFAOYSA-N	147.218	0.211	0	50	ACAA	
C[C@H](C(=O)O)[C@@H]1CCCNC1	71773427	SYAXBEMNIXCDBQ-NKWVEPMBSA-N	157.213	0.707	0	50	ACAA	
CC(C)(C)OC(=O)N1CC(NN)C1	90394320	ZVJXIYNLVGSAMP-UHFFFAOYSA-N	187.243	0.069	0	50	ACAA	in-vitro
C=CC[C@H](NC(=O)OC)C(=O)O	114260787	DMMRHWMINDFCTR-YFKPBYRVSA-N	173.168	0.372	0	50	ACAA	
NC(=O)c1ccc([S@@](=O)O)cc1	143843559	GPRBSELVFNYLOP-UHFFFAOYSA-N	185.204	0.366	0	50	ACAA	
CC[C@](C)(CO)CN1CC[C@@H](O)C1	216252772	VLDARPZOBMMLOB-ZJUUUORDSA-N	187.283	0.462	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCO[C@@H]1c1ncc[nH]1	306901196	GDMMSFHOCFPWGF-BQBZGAKWSA-N	196.206	0.962	0	50	ACAA	
COC[C@H]1C[C@@H](C(=O)O)N(C)C1	521840102	JLZGIPXBQUXMJJ-BQBZGAKWSA-N	173.212	0.038	0	50	ACAA	
COCCNC1CC(C(=O)OC)C1	725376597	CCYQPNUJXIFXMB-UHFFFAOYSA-N	187.239	0.174	0	50	ACAA	
CCC[C@H](N)[C@@]1(O)CCOC1	958527626	BVIRDWDCFOPMHF-JGVFFNPUSA-N	159.229	0.265	0	50	ACAA	
COC(=O)[C@H]1CSCC1=O	160858	LEAKUJFYXNILRB-BYPYZUCNSA-N	160.194	0.092	0	50	ACAA	in-vitro
Nc1ccncc1	599985	NUKYPUAOHBNCPY-UHFFFAOYSA-N	94.117	0.664	0	50	ACAA	aggregator,biogenic,fda
O[C@H]1Cc2ccccc2[C@@H]1O	1691216	YKXXBEOXRPZVCC-IUCAKERBSA-N	150.177	0.637	0	50	ACAA	in-vitro
CCCC[n+]1cccc(C(N)=O)c1	1726531	MZPMBNIHJGNIAO-UHFFFAOYSA-O	179.243	0.873	0	50	ACAA	
CCCNC/C=C/CN	2171122	CVFHKCAAFFOCPM-ONEGZZNKSA-N	128.219	0.501	0	50	ACAA	
COC(=O)[C@@H](CN)Cc1ccccc1	4312860	QOEALULCQUCMOP-SNVBAGLBSA-N	193.246	0.977	0	50	ACAA	
COC1CCC([C@@H](N)C(=O)O)CC1	6228940	WKWMOKYDSJYHGK-KAVNDROISA-N	187.239	0.604	0	50	ACAA	
COC(=O)CC1(N)CCOCC1	12650243	GQUKUDVUDSFVIG-UHFFFAOYSA-N	173.212	0.057	0	50	ACAA	in-vitro
O=C(O)c1cnsc1	13534103	PCXTYKGTWQCNJI-UHFFFAOYSA-N	129.140	0.841	0	50	ACAA	in-vitro
NC[C@H](O)c1ccccn1	15020715	FLYWNSMGGSBXLK-ZETCQYMHSA-N	138.170	0.074	0	50	ACAA	in-vitro
c1cnn(C2CCNCC2)c1	32628482	WGNPNAOPVBYTKD-UHFFFAOYSA-N	151.213	0.808	0	50	ACAA	in-vitro
CC(C)(C)[C@@H]1NCC(=O)N1	38250953	BMEQJKXCRHNEKW-ZCFIWIBFSA-N	142.202	0.078	0	50	ACAA	
Nc1ccc(/C=C/C(=O)O)cn1	38949230	RKTFOZFRTWRSLT-DUXPYHPUSA-N	164.164	0.762	0	50	ACAA	in-vitro
CN1CCN(C(=O)N2CCCC2)CC1	39374413	PYVZLUBYJFMWRS-UHFFFAOYSA-N	197.282	0.450	0	50	ACAA	
Cn1cc(C(=O)O)c2cncnc21	83272626	FIWMPOOBKALXOP-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	
NCc1ncc(F)cn1	95635241	FTICWNZYNXHPMQ-UHFFFAOYSA-N	127.122	0.074	0	50	ACAA	in-vitro
COc1cc(N)c(C(=O)O)cn1	95635282	JJPXZQDQKRYINL-UHFFFAOYSA-N	168.152	0.371	0	50	ACAA	in-vitro
O=C(O)[C@]12CCNC[C@@H]1C2	106166966	DIITVVANFKGDNX-FSPLSTOPSA-N	141.170	0.071	0	50	ACAA	
CS(=O)(=O)c1ccc(CO)s1	117271870	FXAJBPPKXPROLG-UHFFFAOYSA-N	192.261	0.644	0	50	ACAA	
CC(F)(F)C[C@@H](N)CO	211844050	HBXHUIJKWVUIOJ-SCSAIBSYSA-N	139.145	0.351	0	50	ACAA	
CCOC(=O)[C@H]1C[C@H](O)CCO1	238268907	QTTRVQVEPJZWQD-RNFRBKRXSA-N	174.196	0.089	0	50	ACAA	in-vitro
C1CCN([C@H]2[C@@H]3CNC[C@@H]32)C1	242649097	RULHAHRMDKTQFQ-BRPSZJMVSA-N	152.241	0.300	0	50	ACAA	
CCC[C@@H](N)[C@@]1(O)CCCOC1	958528465	SXJFKIZLDVXLST-RKDXNWHRSA-N	173.256	0.655	0	50	ACAA	
CN1CCCN=C1C1(N)CCC1	1536221428	FRUSEHQVAOLOGD-UHFFFAOYSA-N	167.256	0.602	0	50	ACAA	
CC1(C)SC[C@H](C(=O)O)N1C=O	130011	LPVHVQFTYXQKAP-RXMQYKEDSA-N	189.236	0.381	0	50	ACAA	
COc1cccc(C(=N)N)c1OC	1437477	QHCGPTXPVHYASL-UHFFFAOYSA-N	180.207	0.988	0	50	ACAA	in-vitro
CC[C@@H](C(=O)O)n1cccn1	10473496	IEXRRMGTTDOMLK-LURJTMIESA-N	154.169	0.919	0	50	ACAA	in-vitro
C[C@@H](C1CCNCC1)N(C)C	12383340	NSWAPBRRDGSFGS-QMMMGPOBSA-N	156.273	0.936	0	50	ACAA	
O=c1ccc2nccn2[nH]1	18555630	JPMJNVODBLZHLR-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	in-vitro
CC[C@H](O)C1CCNCC1	19088758	WDOWPHYNSYXXHJ-QMMMGPOBSA-N	143.230	0.757	0	50	ACAA	in-vitro
CC1(C)C=C(C(N)=O)C(C)(C)N1	19690796	ACFYUJLIWIDSFM-UHFFFAOYSA-N	168.240	0.559	0	50	ACAA	in-vitro
COCCCN1CCC(=O)CC1	34974468	QFWBXLYVHOMANN-UHFFFAOYSA-N	171.240	0.688	0	50	ACAA	
CCOC(=O)[C@@H]1CCN(C)C1=O	38880750	BBSDXFARRGNIRB-ZCFIWIBFSA-N	171.196	0.028	0	50	ACAA	in-vitro
Cc1cnn2c(N)c(C(=O)O)cnc12	39083799	MLJOLIOZCKQKHW-UHFFFAOYSA-N	192.178	0.318	0	50	ACAA	
CNC(=O)c1cc(O)ccc1F	88189791	ZPZNZTZPNIXFEW-UHFFFAOYSA-N	169.155	0.891	0	50	ACAA	
COc1nccnc1OC	91301646	RHGOJWJGIVFLJF-UHFFFAOYSA-N	140.142	0.494	0	50	ACAA	
CCOC(=O)[C@@H]1CCC(=O)CO1	95743076	LUBZMSYQUPSNNY-ZETCQYMHSA-N	172.180	0.298	0	50	ACAA	in-vitro
NC1CC(Oc2nccnc2Cl)C1	146906488	RVDHDQLPPVSYPO-UHFFFAOYSA-N	199.641	0.999	0	50	ACAA	
C[C@H]1CNCc2ccnn21	169798589	IFXJRUFJNGIPHJ-LURJTMIESA-N	137.186	0.547	0	50	ACAA	in-vitro
NC(=O)Cc1occc1C(=O)O	225604829	GTZGJWKQSSXDKW-UHFFFAOYSA-N	169.136	0.006	0	50	ACAA	in-vitro
O=C1COCC2(CCCC2)N1	306628673	JPQRHWZCJFWPDG-UHFFFAOYSA-N	155.197	0.446	0	50	ACAA	
C[C@@H]1C[C@H]1C(=O)NC[C@H]1CCCO1	307012958	LHIPENYIQJIJCF-IWSPIJDZSA-N	183.251	0.938	0	50	ACAA	
CCOC(=O)[C@H]1CNC[C@@H]1C(F)F	584884031	GDGYRURBZSCTIC-WDSKDSINSA-N	193.193	0.650	0	50	ACAA	
C=CC(=O)NC[C@@H]1C=C[C@H]2C[C@@H]1CO2	1335325087	YVYFVLHVBOQEHH-AEJSXWLSSA-N	193.246	0.880	0	50	ACAA	
Cc1noc(N)c1CN(C)C	1535640718	VAJZYGOPSIMELU-UHFFFAOYSA-N	155.201	0.627	0	50	ACAA	
C=CC(=O)N1CCC(=O)N2CCC[C@H]12	1616035223	SDDAFTUEQWOTQT-QMMMGPOBSA-N	194.234	0.353	0	50	ACAA	
C=CC(=O)NC1C[C@@H](OC)[C@H](OC)C1	1875373105	UCTYGQLUGZPVNQ-RKDXNWHRSA-N	199.250	0.481	0	50	ACAA	
NCCc1ccncc1	215300	IDLHTECVNDEOIY-UHFFFAOYSA-N	122.171	0.583	0	50	ACAA	
CCC(=O)CCC(=O)O	394975	CLJBDOUIEHLLEN-UHFFFAOYSA-N	130.143	0.830	0	50	ACAA	
CCOC(=O)c1cnccn1	2569384	SZYQPTAROQANMV-UHFFFAOYSA-N	152.153	0.653	0	50	ACAA	in-vitro
C[C@@H]1CCC(=O)O1	3860818	GAEKPEKOJKCEMS-SCSAIBSYSA-N	100.117	0.712	0	50	ACAA	endogenous,in-man
CNCCSC	5741665	RBEQDVAYBZLKRS-UHFFFAOYSA-N	105.206	0.569	0	50	ACAA	in-vitro
C[C@@]1(c2ccccn2)NC(=O)NC1=O	8701081	XJMXCMLOKKXNBI-VIFPVBQESA-N	191.190	0.136	0	50	ACAA	in-vitro
O=c1ccc2cnccc2[nH]1	12359597	ZQKMVHXJWJNEQG-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	
CC[C@H](C(=O)O)N(C)C	13346995	UNIKQYIJSJGRRS-RXMQYKEDSA-N	131.175	0.411	0	50	ACAA	in-vitro
Cc1cccc(=O)n1CCC(=O)O	33513289	SWTAGRJNYYLGKT-UHFFFAOYSA-N	181.191	0.631	0	50	ACAA	in-vitro
CNc1nc(CN)ccc1C	34049627	LOOMGRLFSKWZQQ-UHFFFAOYSA-N	151.213	0.890	0	50	ACAA	in-vitro
OCCNc1cccc(F)n1	40711846	GOJJFONSXVKMEE-UHFFFAOYSA-N	156.160	0.625	0	50	ACAA	in-vitro
NC(=O)c1csc(Cl)n1	42384187	XLQPGAUWHHXQMR-UHFFFAOYSA-N	162.601	0.895	0	50	ACAA	in-vitro
CC1(N)CCNCC1	82046523	RZOQTVTZVPADOP-UHFFFAOYSA-N	114.192	0.087	0	50	ACAA	in-vitro
Cc1ccn(C[C@H](C)C(=O)O)n1	169700784	ARJKQIWTIXNRAC-LURJTMIESA-N	168.196	0.912	0	50	ACAA	in-vitro
C1COC[C@@H](CC2CCOCC2)N1	259095426	JPMNMLHPVNQMRO-SNVBAGLBSA-N	185.267	0.792	0	50	ACAA	
CCn1ncc(C=O)n1	299805520	SAKVASCVYNKXBY-UHFFFAOYSA-N	125.131	0.111	0	50	ACAA	
O=C(N=c1cc[nH]cc1)[C@H]1CCOC1	336360364	IVAOMGXIPARQCK-QMMMGPOBSA-N	192.218	0.479	0	50	ACAA	
COC1=CCOCC1	4521391	FSMHNRHLQAABPS-UHFFFAOYSA-N	114.144	0.937	0	50	ACAA	
O=S(=O)(O)c1ccncc1	6500274	PTWLOSARXIJRRJ-UHFFFAOYSA-N	159.166	0.328	0	50	ACAA	in-vitro
O=Cc1c(O)cccc1O	13479425	DGXAGETVRDOQFP-UHFFFAOYSA-N	138.122	0.910	0	50	ACAA	in-vitro
COc1cncc(OC)c1C=O	14982708	WJPFKYRAVTUOIZ-UHFFFAOYSA-N	167.164	0.911	0	50	ACAA	
O=Cc1ccno1	15020993	GSIPOZWLYGLXDM-UHFFFAOYSA-N	97.073	0.487	0	50	ACAA	in-vitro
O=Cc1ccnnc1	20441048	BZORCBQGFKOHMY-UHFFFAOYSA-N	108.100	0.289	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCOCCCC1=O	45027768	PAMBANAYCUZYGQ-SSDOTTSWSA-N	186.207	0.545	0	50	ACAA	
Oc1cnc(CF)nc1	91305881	YQUCGXDIYLBEOA-UHFFFAOYSA-N	128.106	0.652	0	50	ACAA	in-vitro
OCc1nnc2ccccc2n1	170618737	HPDGZUWBMWABKN-UHFFFAOYSA-N	161.164	0.517	0	50	ACAA	in-vitro
OCCC(F)(F)CCO	196742727	XZHYSPKAWZYXRB-UHFFFAOYSA-N	140.129	0.387	0	50	ACAA	
Nc1cc(C2COC2)[nH]n1	215840420	HTXKPXNKAIVWDW-UHFFFAOYSA-N	139.158	0.106	0	50	ACAA	
CNC(=O)c1cn2ccnc2s1	306588432	NLQNJTXLEUKIMQ-UHFFFAOYSA-N	181.220	0.755	0	50	ACAA	
COc1cncc(C(=O)O)n1	333054	RWGSCFHUIFPLEI-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
COc1cc(CO)cc(CO)c1	390862	QFWVNEBRTUUHIE-UHFFFAOYSA-N	168.192	0.680	0	50	ACAA	
CC[C@@H](C)[C@@H](N)CO	402999	VTQHAQXFSHDMHT-RITPCOANSA-N	117.192	0.352	0	50	ACAA	in-vitro
COc1cccc([C@H](O)C(=O)O)c1	403029	YTRUJRPALUALSN-QMMMGPOBSA-N	182.175	0.813	0	50	ACAA	in-vitro
Clc1nnc2cccnn12	1385924	GPWWYWGHZHRRCW-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	
COc1ccccc1P(=O)(O)O	1600105	QDBZWLAQPHAUGV-UHFFFAOYSA-N	188.119	0.498	0	50	ACAA	
O=C(/C=C/c1ccccc1)NCCO	1677143	OSCTXCOERRNGLW-VOTSOKGWSA-N	191.230	0.808	0	50	ACAA	in-man
Cc1nc(Br)n(C)n1	6072134	FHPZKFCCOUUHEQ-UHFFFAOYSA-N	176.017	0.886	0	50	ACAA	in-vitro
COc1nsc(N)n1	17045321	OJCCUUWVUOCZAA-UHFFFAOYSA-N	131.160	0.129	0	50	ACAA	
Cc1nc(C)n(CCCN)n1	19092633	UUJBKYUVARGEOD-UHFFFAOYSA-N	154.217	0.244	0	50	ACAA	in-vitro
O=C1CNNc2ccccc21	24606334	KUMJQIBRDFLQHM-UHFFFAOYSA-N	148.165	0.799	0	50	ACAA	in-vitro
O=C1COc2cc(O)ccc2N1	36259747	GAHMCUIGTHMIFD-UHFFFAOYSA-N	165.148	0.723	0	50	ACAA	in-vitro
Nc1c(F)cccc1CO	39118640	INHMLQNOOUDYIQ-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	in-vitro
C1CNC[C@@H](CN2CCCC2)OC1	54956994	NFHDKDQZUBECJA-JTQLQIEISA-N	184.283	0.461	0	50	ACAA	in-vitro
CC(C)(C)N1CC(CN)C1	104643527	IZVSBMCDUQPJBW-UHFFFAOYSA-N	142.246	0.675	0	50	ACAA	
COC(=O)[C@H]1NCCC[C@@H]1C	147889476	XLUMYCGNCPXPIY-BQBZGAKWSA-N	157.213	0.548	0	50	ACAA	
CSc1ccnc(C(=O)O)n1	238433138	PFPCYIHYOPAJPI-UHFFFAOYSA-N	170.193	0.897	0	50	ACAA	in-vitro
NC(=O)[C@H]1C[C@H]1C1CCC1	306199299	ZRPHTDNYTXOCRM-BQBZGAKWSA-N	139.198	0.908	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H](N)CC[C@H]1C	306600510	JJYZPBGPKHAXME-GJMOJQLCSA-N	171.240	0.923	0	50	ACAA	
N[C@@H]1C[C@@H]2C[C@@H](C(=O)O)C[C@H]21	685945616	KFJMFKYYEAIWQF-BDVNFPICSA-N	155.197	0.444	0	50	ACAA	
COCc1cc(C(=O)N2CCC2)n[nH]1	2325789928	XKBFRMBCUPMSJV-UHFFFAOYSA-N	195.222	0.402	0	50	ACAA	
N=C1C=CC(Cl)=C/C1=C(/N)NO	2325906268	YOWCKUSTRPHMJN-ZJRYPJFSSA-N	185.614	0.848	0	50	ACAA	
COc1ccccc1NC(=S)NN	163412	ZZRBYYMDUDFTNR-UHFFFAOYSA-N	197.263	0.855	0	50	ACAA	in-vitro
CC(C)[C@H](N)CC(=O)O	170089	GLUJNGJDHCTUJY-RXMQYKEDSA-N	131.175	0.444	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(C(=O)O)[nH]1	337754	BMQLZHDFXVPFKX-UHFFFAOYSA-N	183.163	0.890	0	50	ACAA	in-vitro
NCCCCCO	1841184	LQGKDMHENBFVRC-UHFFFAOYSA-N	103.165	0.108	0	50	ACAA	in-vitro
COC(=O)C(F)(F)Cl	2003941	AWUPLMYXZJKHEG-UHFFFAOYSA-N	144.504	0.991	0	50	ACAA	in-vitro
COc1c(O)cc(O)cc1O	2566737	ASTPOGDWGNJVEW-UHFFFAOYSA-N	156.137	0.812	0	50	ACAA	in-vitro
NC(=O)[C@@H]1CC1(Cl)Cl	3128938	POUMCBWMYUEVKF-REOHCLBHSA-N	153.996	0.666	0	50	ACAA	in-vitro
C1CCOC1	3593622	WYURNTSHIVDZCO-UHFFFAOYSA-N	72.107	0.797	0	50	ACAA	endogenous,in-man
Oc1ccnc(O)c1	8637458	ZEZJPIDPVXJEME-UHFFFAOYSA-N	111.100	0.493	0	50	ACAA	in-vitro
COc1ccc([C@@](C)(O)CN)cc1	11803536	JAFNSZKGJVNORJ-JTQLQIEISA-N	181.235	0.861	0	50	ACAA	
Nc1cc(=O)[nH]c(C2CC2)n1	20594175	XTZHLWBCKCRMEN-UHFFFAOYSA-N	151.169	0.230	0	50	ACAA	in-vitro
COc1cc2c(=O)[nH]cnc2cc1O	21983013	ZHLRYPLSYOYNQM-UHFFFAOYSA-N	192.174	0.637	0	50	ACAA	in-vitro
CC(C)OC(=O)N1CCC(O)CC1	35287499	UKVIBHRSFKWRPA-UHFFFAOYSA-N	187.239	0.988	0	50	ACAA	in-vitro
Nc1[nH]nc2cc(C(=O)O)ccc12	35904598	NECZTEQDOQLSQW-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	
OCCc1ncccc1F	44381324	WARUSRKZDZSIBO-UHFFFAOYSA-N	141.145	0.756	0	50	ACAA	in-vitro
c1n[nH]nc1C1CCNCC1	82841683	LGIWBPLJDKOQSX-UHFFFAOYSA-N	152.201	0.272	0	50	ACAA	in-vitro
O=C1[C@H]2C[C@H]3C(=O)[C@H]4C[C@@H]1C1C2C3C14	104296277	JCPLXUSSEKKBOJ-FLELRZDHSA-N	188.226	0.902	0	50	ACAA	
O=c1[nH]c2ccnn2c2c1CCC2	129032690	BMPIBASHEOWGSE-UHFFFAOYSA-N	175.191	0.511	0	50	ACAA	
O=C1NCc2ccc(O)cc2O1	166365796	ACLPXHIBSCDLOU-UHFFFAOYSA-N	165.148	0.994	0	50	ACAA	
N=C1NC(=O)C(=O)[C@@H](C2CC2)S1	170622295	HLIWXWUVMACYRB-RXMQYKEDSA-N	184.220	0.132	0	50	ACAA	
NC1(C(F)F)CC1	211590280	GGAQLRFMGBZYMS-UHFFFAOYSA-N	107.103	0.743	0	50	ACAA	in-vitro
O=C1CC[C@@H]2[C@@H](CN[C@@H]2C(=O)O)C1	252515815	NVBLNEVPNNXQKL-NJUXHZRNSA-N	183.207	0.028	0	50	ACAA	
O=C1CC2(CCOC2)C1	307469805	UKVBQHOYZLCBEA-UHFFFAOYSA-N	126.155	0.756	0	50	ACAA	
CC1=NC(=O)[C@](C)(c2cccnc2)N1	601188611	DTUJAWNTRDJRIC-JTQLQIEISA-N	189.218	0.845	0	50	ACAA	
CC1CCC([C@H](N)C2(O)CNC2)CC1	958527694	DXDZJGLFHHJCIY-RTBKNWGFSA-N	198.310	0.474	0	50	ACAA	
COC(=O)[C@@H]1[C@@H]2CC[C@H]1NC2	1772718164	WDEFHLYDZLVANE-FSDSQADBSA-N	155.197	0.157	0	50	ACAA	
NC[C@H]1C[C@@H](C(=O)O)C12CCC2	1857781205	WANCAGGUECTWFX-RQJHMYQMSA-N	169.224	0.836	0	50	ACAA	
O[C@H]1CCCC[C@@H](O)CCNC1	1857783350	GLBJAFOEQLYRIM-BDAKNGLRSA-N	173.256	0.262	0	50	ACAA	
C[C@H]1NC(=O)[C@@H](C2CCCC2)NC1=O	1875290168	CEYFXHVPJMFNAS-HTRCEHHLSA-N	196.250	0.180	0	50	ACAA	
Cc1occc(=O)c1O	164488	XPCTZQVDEJYUGT-UHFFFAOYSA-N	126.111	0.654	0	50	ACAA	endogenous,investigational
Cn1nc2ccccc2n1	1718550	PWORFEDVDWBHSJ-UHFFFAOYSA-N	133.154	0.968	0	50	ACAA	
CSc1nc(O)ns1	2569838	UOGIBRBPAGZREF-UHFFFAOYSA-N	148.212	0.966	0	50	ACAA	
NCc1ccc(O)c(C(=O)O)c1	2570838	IDKMYDUUWYPLCR-UHFFFAOYSA-N	167.164	0.549	0	50	ACAA	
CCOC(=O)CC1CCNCC1	2578113	IHSUFLCKRIHFGY-UHFFFAOYSA-N	171.240	0.939	0	50	ACAA	in-vitro
CC(C)CC(=O)N1CCC[C@H](N)C1	20468448	TZKNDZVHVOCMQJ-VIFPVBQESA-N	184.283	0.982	0	50	ACAA	
CCn1nc(C(=O)O)c2c1CCNC2	54957048	NIIHZURZIJHFGA-UHFFFAOYSA-N	195.222	0.247	0	50	ACAA	in-vitro
Cc1nc(NC2CC2)[nH]c(=O)c1C	71297987	CKUMIXUZLWRAFB-UHFFFAOYSA-N	179.223	0.961	0	50	ACAA	
O=C(O)[C@@H]1CC(Br)=NO1	91692583	DDBYUJCBKKNLAD-REOHCLBHSA-N	193.984	0.568	0	50	ACAA	
Nc1ccnc2c[nH]nc12	113484683	RHATZLYCONYHPB-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	
CON1[C@@H]2CCCC[C@@H]2N=[N+]1O	225407208	HTHJIEXTGLULEZ-NKWVEPMBSA-N	172.208	0.944	0	50	ACAA	
O=C1CC[C@@]2(CCN1)COCCO2	725378732	NHPOMTWCGNHIIQ-SECBINFHSA-N	185.223	0.072	0	50	ACAA	
N[C@H](C1CCCC1)[C@@]1(O)CCOC1	958527825	FUARUJXZHQRHTE-NXEZZACHSA-N	185.267	0.655	0	50	ACAA	
C[C@@H]1C[C@@H](C(=O)O)[C@@H](C)CN1	958539504	XASWLGWARDHUEE-RRKCRQDMSA-N	157.213	0.705	0	50	ACAA	
C[C@H](O)CONC(=O)[C@H](C)C1CC1	1776000000	PCYGOMGNJRQYOW-NKWVEPMBSA-N	187.239	0.461	0	50	ACAA	
Cc1cc2ncc(C(=O)O)c(N)n2n1	1406919	FQGDCFDFDHJJSW-UHFFFAOYSA-N	192.178	0.318	0	50	ACAA	in-vitro
O=C1CCC[C@H]2O[C@@H]12	1571652	QKOHEJBTNOEACF-RITPCOANSA-N	112.128	0.507	0	50	ACAA	in-vitro
COC[C@](C)(CO)C[C@H](C)CO	1577172	KQWPPKFUTRANJS-IUCAKERBSA-N	176.256	0.650	0	50	ACAA	
CCC[C@@H](O)CC(=O)OC	2575098	ACCRBMDJCPPJDX-ZCFIWIBFSA-N	146.186	0.711	0	50	ACAA	endogenous,in-man
C[C@H](O)CCCCO	4528636	UNVGBIALRHLALK-LURJTMIESA-N	118.176	0.530	0	50	ACAA	endogenous,in-man
COc1cccc(-c2nn[nH]n2)c1	4552835	KVMUPWSDGZTZGM-UHFFFAOYSA-N	176.179	0.875	0	50	ACAA	in-vitro
O=C(O)C[C@@H]1C[C@@H]1CC(=O)O	5224771	JSRDBEGXQDOKHA-SYDPRGILSA-N	158.153	0.572	0	50	ACAA	
CNC[C@@H](O)COc1ccccc1	12955008	QYNFYHMIUAYDRE-SECBINFHSA-N	181.235	0.646	0	50	ACAA	in-vitro
OC[C@@H]1CC[C@@H](CO)C1	32214035	AYVGBNGTBQLJBG-RNFRBKRXSA-N	130.187	0.387	0	50	ACAA	
COC(=O)[C@@H](O)[C@H](N)c1ccccc1	34382952	WZPZWAQKLOPJEL-BDAKNGLRSA-N	195.218	0.220	0	50	ACAA	in-vitro
CCc1nc(C(=O)O)co1	34924959	OFMZDYDHETWLMA-UHFFFAOYSA-N	141.126	0.935	0	50	ACAA	in-vitro
Cn1nc2c(c1N)CCCC2	61957870	OOCMJNWYIMBFLU-UHFFFAOYSA-N	151.213	0.881	0	50	ACAA	in-vitro
COc1ccnc2c1OCCO2	66054182	AFNKAQOIVZKQCJ-UHFFFAOYSA-N	167.164	0.861	0	50	ACAA	in-vitro
Nc1ncc2c(n1)CCS2	75352866	HIOORSCEWXZQPB-UHFFFAOYSA-N	153.210	0.707	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCC[C@@H](O)C1	86601797	PYYBPWSWSPMKTL-HTQZYQBOSA-N	143.230	0.852	0	50	ACAA	
O=C1C[C@H]2CC(=O)NC[C@@H]2C1	143177542	XXOBSOBETAFJCV-WDSKDSINSA-N	153.181	0.102	0	50	ACAA	
Nc1nncn1-c1cccnc1	225413636	OJOQMFLJTZDIJU-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	in-vitro
Cn1ccnc1[C@@H]1OCC[C@H]1CN	306954015	NGULCVUBRQZCAT-JGVFFNPUSA-N	181.239	0.456	0	50	ACAA	
CC(=O)N1C[C@H]2[C@H]3C=C[C@@H](O3)[C@H]2C1	657004085	XFCFSFWPXHLRNY-UTINFBMNSA-N	179.219	0.418	0	50	ACAA	
N[C@@H]1[C@@H](CO)[C@H]2CCC[C@@H]12	1772716104	PKGSMSYSKYCWKQ-YWIQKCBGSA-N	141.214	0.352	0	50	ACAA	
O=C(O)CNC1CCCC1	1759505	LRHRHAWNXCGABU-UHFFFAOYSA-N	143.186	0.603	0	50	ACAA	in-vitro
O=C(O)c1cc(=O)cco1	2527986	UFMDRPPBUAPWBK-UHFFFAOYSA-N	140.094	0.338	0	50	ACAA	in-vitro
CCO[C@@H]1CCNC1	2570042	KEBOYHJEUFJZPE-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
CC(=O)N1CCCC[C@@H]1C(=O)O	6363267	JACZWLDAHFCGCC-SSDOTTSWSA-N	171.196	0.472	0	50	ACAA	
[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1	12403088	CEJJXIXKGPQQNG-UHFFFAOYSA-N	188.186	0.620	0	50	ACAA	
COc1nc(C)cc(=O)[nH]1	22114307	CRYUGFDHGVCIJW-UHFFFAOYSA-N	140.142	0.087	0	50	ACAA	in-vitro
O=c1[nH]c(=O)c2c(F)cccc2[nH]1	26894367	WPPSJUCAPOKSHS-UHFFFAOYSA-N	180.138	0.356	0	50	ACAA	
CC(C)[C@H](N)CCO	32099004	ZAQOIAYHBXCGIO-ZCFIWIBFSA-N	117.192	0.352	0	50	ACAA	in-vitro
Cn1c(=O)[nH]c2ccsc2c1=O	34463423	LKBXFZMPEOSZQK-UHFFFAOYSA-N	182.204	0.288	0	50	ACAA	
COC(=O)[C@@]1(NC(C)=O)CC=CCC1	39084456	IGQIMOXBRPJLGV-SNVBAGLBSA-N	197.234	0.774	0	50	ACAA	in-vitro
N[C@H]1CCCC2(C1)OCCO2	62152615	FHIZBPVFWFMMBG-ZETCQYMHSA-N	157.213	0.631	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC2(CCN2)C1	71790825	WDVOLHDNUMLNAK-UHFFFAOYSA-N	198.266	0.969	0	50	ACAA	
COC(=O)[C@@]1(C)COCCC1=O	144325721	AJZICXLGVPFUJT-QMMMGPOBSA-N	172.180	0.155	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCC(=O)N1C	169805669	GLXXVTTTXQNAHY-LURJTMIESA-N	171.196	0.170	0	50	ACAA	in-vitro
CCC[C@]1(C2CC2)NC(=O)NC1=O	170639663	QBFTZOOEXILROK-SECBINFHSA-N	182.223	0.775	0	50	ACAA	in-vitro
CCN1C[C@H](NC(C)=O)C(C)(C)C1	722282719	AKZSRJYOESEXIQ-VIFPVBQESA-N	184.283	0.853	0	50	ACAA	
COC[C@@H](N)[C@@]1(O)CCC(C)(C)C1	958528472	UFEMGVSLVCUDFL-PSASIEDQSA-N	187.283	0.901	0	50	ACAA	
NCc1ccc2c(c1)OCO2	157591	ZILSBZLQGRBMOR-UHFFFAOYSA-N	151.165	0.874	0	50	ACAA	in-vitro
Nn1nc2ccccc2n1	333062	YYZVLEJDGSWXII-UHFFFAOYSA-N	134.142	0.145	0	50	ACAA	in-vitro
Oc1ccccc1C1=NCCN1	1555435	CSFVISOIQMHABM-UHFFFAOYSA-N	162.192	0.742	0	50	ACAA	
CC(=O)CC(=O)N(C)C	1605798	YPEWWOUWRRQBAX-UHFFFAOYSA-N	129.159	0.054	0	50	ACAA	
NC(=S)c1cccc(N)c1	2540606	ZKWTUTBIHCNCKU-UHFFFAOYSA-N	152.222	0.903	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)C1CCCCC1	6731677	WAMWSIDTKSNDCU-SSDOTTSWSA-N	157.213	0.979	0	50	ACAA	biogenic,in-vitro
COc1cccc2c1C(=O)C(=O)N2	14455607	LTERBHLYBWXCPT-UHFFFAOYSA-N	177.159	0.830	0	50	ACAA	in-vitro
COc1ccc(C(=O)O)c(N)c1OC	36404812	MCVCQDNCAFEFCF-UHFFFAOYSA-N	197.190	0.984	0	50	ACAA	in-vitro
N[C@@H]1CCCC[C@@H]1CO	38874770	GCWPGEWXYDEQAY-RNFRBKRXSA-N	129.203	0.496	0	50	ACAA	in-vitro
COCCOC[C@@H]1CCNC1	42771601	OYMPLWUGFWDEPK-MRVPVSSYSA-N	159.229	0.259	0	50	ACAA	in-vitro
CCN(CC)C[C@@H](C)CO	118811697	HYVCZRSDLQOFKL-MRVPVSSYSA-N	145.246	0.957	0	50	ACAA	
Cn1nccc(Br)c1=O	168079220	JWRULNZEKRNJMR-UHFFFAOYSA-N	189.012	0.543	0	50	ACAA	
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@H]2C[C@@H]12	239403343	RUQZYIRKVNGHEL-MPZDYKMXSA-N	189.214	0.327	0	50	ACAA	
CC(C)(C)N1N[C@@H]1[C@H]1NN1C(C)(C)C	245256335	PCVCMPOFRFEMRA-CGNUNGTMSA-N	198.314	0.876	0	50	ACAA	
O=C(O)[C@@H]1CC[C@@H]1c1nc[nH]n1	306666118	YZCXHKIPZZHCGC-CRCLSJGQSA-N	167.168	0.383	0	50	ACAA	
COC[C@H]1C[C@@H](N)C1	307353179	ODSCCLNDZCWOMZ-OLQVQODUSA-N	115.176	0.370	0	50	ACAA	
CC[C@@]1(C(=O)OC)O[C@]1(C)COC	669384466	WMWUTBNYNXTOFY-BDAKNGLRSA-N	188.223	0.744	0	50	ACAA	
COC[C@H](C)n1ncc(N)n1	685952244	BRKDXGNCYIGRAE-YFKPBYRVSA-N	156.189	0.068	0	50	ACAA	
O=C1C[C@@H](C(=O)O)c2cccnc2N1	1535543611	GJNIFIJTMORLNT-ZCFIWIBFSA-N	192.174	0.592	0	50	ACAA	
CC1(C)CN([C@@H]2CCNC2)C1=O	1775956130	UUVXFJPOZYIGFU-SSDOTTSWSA-N	168.240	0.217	0	50	ACAA	
C1CN[C@H]2[C@@H](C1)[C@H]1CC[C@H]2N1	1857781420	QLSCHMHOXQDMHT-KDXUFGMBSA-N	152.241	0.489	0	50	ACAA	
Cc1nc2ncnn2c(N)c1F	1857786796	AXIPEKBIURRYHN-UHFFFAOYSA-N	167.147	0.154	0	50	ACAA	
O=C(O)c1ccc(=O)oc1	155430	ORGPJDKNYMVLFL-UHFFFAOYSA-N	140.094	0.338	0	50	ACAA	biogenic,in-vitro
COC(=O)C1(C(=O)OC)CC1	395593	PWLLZZMFFZUSOG-UHFFFAOYSA-N	158.153	0.113	0	50	ACAA	in-vitro
C[C@@H]1SCCNC1=O	405461	JFQNETYDIXLTTR-BYPYZUCNSA-N	131.200	0.238	0	50	ACAA	in-vitro
COCCSC	2167500	FIUYYKGOPZCCRI-UHFFFAOYSA-N	106.190	0.996	0	50	ACAA	
C[C@H](N)Cn1ccnc1	2553875	DFKZNFOZJHOROX-LURJTMIESA-N	125.175	0.230	0	50	ACAA	in-vitro
NCC[C@@H]1CCCO1	6904723	ZCOIVJPCZLPQPT-LURJTMIESA-N	115.176	0.514	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCCn2nnnc21	14987830	UCVHFOGXOVXTGF-RXMQYKEDSA-N	182.183	0.025	0	50	ACAA	in-vitro
CN(C)c1ccc(C=O)cn1	20247069	IRDPUZWWWIDFQX-UHFFFAOYSA-N	150.181	0.960	0	50	ACAA	in-vitro
COC(=O)c1cc(=O)cc[nH]1	34079536	QCPCORWMMFZMIQ-UHFFFAOYSA-N	153.137	0.162	0	50	ACAA	in-vitro
Oc1cc2c(nn1)CCSC2	54930868	ABZPDOZOYXXXQK-UHFFFAOYSA-N	168.221	0.972	0	50	ACAA	
OCc1cnc2c(c1)CCCO2	77011117	XBVQYXNQVLAKRM-UHFFFAOYSA-N	165.192	0.899	0	50	ACAA	in-vitro
COC(=O)Cc1cncnc1	97756950	KNCQCFXYHUPWFN-UHFFFAOYSA-N	152.153	0.192	0	50	ACAA	
C[C@H](O)CN1CCO[C@@H](C)C1	148078108	VNBLMWVHBZYUMF-YUMQZZPRSA-N	159.229	0.088	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](O)[C@@H](C)C(C)=O	202472877	UJBGDHMTJMGQQS-FSPLSTOPSA-N	174.196	0.136	0	50	ACAA	
CC1(C)CCCN[C@H]1CO	232995453	UGRQCGSITGNPCL-ZETCQYMHSA-N	143.230	0.757	0	50	ACAA	
N#CN1CCC(=O)CC1	238590425	DHRPDYFYOQFQQE-UHFFFAOYSA-N	124.143	0.132	0	50	ACAA	
COC(=O)[C@@H]1[C@H]2CC[C@H]1NC2	250435266	WDEFHLYDZLVANE-RRKCRQDMSA-N	155.197	0.157	0	50	ACAA	
CCn1cc(C(=O)O)nc1O	257892804	MTOIPVQNQIEHTL-UHFFFAOYSA-N	156.141	0.307	0	50	ACAA	
C[C@@H]1SCC[C@]1(O)[C@@H](N)C1CC1	958528003	LUQCRJYGQUNCGS-CNUIFLNQSA-N	187.308	0.980	0	50	ACAA	
COC(=O)C[C@@]1(CCN)CC1(F)F	1535645628	LUELDSZJOJFQNV-ZETCQYMHSA-N	193.193	0.924	0	50	ACAA	
Cc1cc(C(=O)O)ncc1CO	1772795324	PTDLPAJQRVSJOM-UHFFFAOYSA-N	167.164	0.581	0	50	ACAA	
COC(=O)[C@@H]1[C@H](N)[C@@H]2CCCC[C@@H]12	1775955774	YGFOIVZJTKSALF-LURQLKTLSA-N	183.251	0.923	0	50	ACAA	
CN(O)C(=N)c1cccnc1	1775973106	LCGLJYLOYADAIR-UHFFFAOYSA-N	151.169	0.728	0	50	ACAA	
CCC[C@@H](N)CO	403945	ULAXUFGARZZKTK-RXMQYKEDSA-N	103.165	0.106	0	50	ACAA	
Cc1cccn(C)c1=O	1726807	LHOPDIPOMHVFAD-UHFFFAOYSA-N	123.155	0.694	0	50	ACAA	
Nc1cccc(O)c1S(=O)(=O)O	2170561	RSWBDNVBJPQFAN-UHFFFAOYSA-N	189.192	0.221	0	50	ACAA	
O=C(NCCCCCO)C(F)(F)F	2386956	SCHGQSPQAJAJRI-UHFFFAOYSA-N	199.172	0.828	0	50	ACAA	
Nn1c(=S)[nH][nH]c1=S	5124987	MFLTWZOFWVXIEF-UHFFFAOYSA-N	148.216	0.317	0	50	ACAA	
COCCNC(=O)C1CC1	6126547	QFFSQCKIIZUCQZ-UHFFFAOYSA-N	143.186	0.159	0	50	ACAA	
CCCCCC(=O)N[C@H]1CCOC1=O	6655700	ZJFKKPDLNLCPNP-QMMMGPOBSA-N	199.250	0.998	0	50	ACAA	biogenic,in-vitro
Cc1ccccc1[C@@H](N)[C@@H](O)C(=O)O	8700619	VFZRMUSJGAGTPL-RKDXNWHRSA-N	195.218	0.440	0	50	ACAA	in-vitro
O[C@H](c1ccncc1)[C@H]1CNCCO1	16125303	JHEONTXISSRZOK-NXEZZACHSA-N	194.234	0.103	0	50	ACAA	
NCC(=O)c1ccccc1F	16159244	KXAXANGVOLTRLC-UHFFFAOYSA-N	153.156	0.967	0	50	ACAA	in-vitro
CC(=O)NCCOCC(F)(F)F	30836080	HUQBJCOKHPIETR-UHFFFAOYSA-N	185.145	0.701	0	50	ACAA	
COC(OC)c1ncc[nH]1	36437607	DSSLAGQNEMWAEH-UHFFFAOYSA-N	142.158	0.701	0	50	ACAA	
CCNS(=O)(=O)N(CC)CC	37022664	FEGBCVVJGMDIML-UHFFFAOYSA-N	180.273	0.183	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCCCNC1	66351475	MHDRKTAHSNYQII-MRVPVSSYSA-N	171.240	0.939	0	50	ACAA	
C[C@@]1(O)CC[C@@H](N)C1	87653679	IYFHJEJEAYGRRF-PHDIDXHHSA-N	115.176	0.249	0	50	ACAA	
CC(F)(F)[S@@](=O)O	95099910	DWROSHCHGYEMGF-UHFFFAOYSA-N	130.115	0.821	0	50	ACAA	
N=C(N)c1ccc(F)nc1	95644290	RHQWTGCRDHBTOR-UHFFFAOYSA-N	139.133	0.505	0	50	ACAA	in-vitro
O=C1NC(=O)c2cscc21	114278939	GKTQKQTXHNUFSP-UHFFFAOYSA-N	153.162	0.632	0	50	ACAA	in-vitro
CC1(C)C[C@@H](N)CC[C@@H]1O	116748642	WZDISXGBYPFZIO-BQBZGAKWSA-N	143.230	0.885	0	50	ACAA	
Cc1c(N)cc(O)cc1C(=O)O	147247986	ZCASNRKUQQRQIL-UHFFFAOYSA-N	167.164	0.981	0	50	ACAA	
COC(=O)c1ncncc1OC	147359315	QTGDXFWKBOFFPW-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	
O=C(NCC1CC1)N1CCNCC1	147891962	WBGQDVVMSTVGQI-UHFFFAOYSA-N	183.255	0.011	0	50	ACAA	
COC(OC)[SiH2]CC(C)C	199868970	QDCSLTVZCASVBD-UHFFFAOYSA-N	162.305	0.806	0	50	ACAA	
C[C@@]1(C2CCNCC2)COC(=O)N1	257902750	PFHPMASHKJGMKO-VIFPVBQESA-N	184.239	0.485	0	50	ACAA	
CC(C)[C@@H](N)[C@@]1(O)CCCOCC1	958527506	AXGCFMYUXLXQNA-NXEZZACHSA-N	187.283	0.901	0	50	ACAA	
NC1(C(=O)O)CC2(CC(F)(F)C2)C1	1775955610	KWCFYKRYJFDNRO-UHFFFAOYSA-N	191.177	0.978	0	50	ACAA	
Cc1c(C)[n+]([O-])cn1CCCC(=O)O	1857533510	JTLQAVAINJEOLJ-UHFFFAOYSA-N	198.222	0.603	0	50	ACAA	
COC(=O)c1cc2c(nn1)CCOC2	1857777952	MXAXPWJKYUZNGX-UHFFFAOYSA-N	194.190	0.336	0	50	ACAA	
O[C@H]1NCCC[C@@H]1F	1875308661	QKWNZSUADXSVRP-CRCLSJGQSA-N	119.139	0.026	0	50	ACAA	
Cc1cc(C)n2nc(C(=O)O)nc2n1	39681	LIVBNPDDJKFYDF-UHFFFAOYSA-N	192.178	0.439	0	50	ACAA	in-vitro
COC(=O)c1cnccc1C(=O)O	336979	GTCDOGAERTYZBT-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	in-vitro
N[C@@H]1CCC[C@H]1C(=O)O	1558054	JWYOAMOZLZXDER-RFZPGFLSSA-N	129.159	0.198	0	50	ACAA	in-vitro
C/C=C/[C@@H](O)[C@H](O)/C=C/C	1761206	OIBIEVMGTDETCN-OPFKOPFOSA-N	142.198	0.860	0	50	ACAA	
CC[C@](O)(C(=O)O)C(F)(F)F	2556474	HPUAIGRGCRIKGO-BYPYZUCNSA-N	172.102	0.774	0	50	ACAA	in-vitro
NC[C@@H]1COc2ccccc2N1	5011309	UOBUMUKUDJXGKK-SSDOTTSWSA-N	164.208	0.818	0	50	ACAA	in-vitro
O=C1CCCc2[nH]c(=O)ccc21	17420931	AUMQUQJTKCJMPA-UHFFFAOYSA-N	163.176	0.894	0	50	ACAA	in-vitro
CCC(=O)c1ncnn1C	19091708	WYIBEJSJURTLIG-UHFFFAOYSA-N	139.158	0.408	0	50	ACAA	in-vitro
COC(=O)N1CCCNCC1	19815556	SKOUREWVKIVTEP-UHFFFAOYSA-N	158.201	0.048	0	50	ACAA	in-vitro
CNCCNC(C)C	39712243	OBUILYJKCCEQEW-UHFFFAOYSA-N	116.208	0.204	0	50	ACAA	
CN(C)C(=O)c1ccc(CCN)cc1	44547556	WYFJCBPXSNDWLD-UHFFFAOYSA-N	192.262	0.890	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)Cc1ccccc1F	57490200	LLMPNHTUKJJNQB-VIFPVBQESA-N	197.209	0.869	0	50	ACAA	
O=C(c1ccncc1F)N1CCCO1	164361698	NZRFDVCFFIDGIA-UHFFFAOYSA-N	196.181	0.998	0	50	ACAA	
Nc1cccc2c1CNC(=O)C2	255187435	DNENDCDWAAGALP-UHFFFAOYSA-N	162.192	0.441	0	50	ACAA	
CCOC(=O)CC	388078	FKRCODPIKNYEAC-UHFFFAOYSA-N	102.133	0.960	0	50	ACAA	endogenous,in-man
CC(=O)CC(=O)Nc1cccnc1	563905	FAIPYLBFPQYODX-UHFFFAOYSA-N	178.191	0.999	0	50	ACAA	in-vitro
CCOC(=O)c1cnn2cccnc12	2570759	JEMAMNBFHPIPCR-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
C=COCCCCO	2572050	HMBNQNDUEFFFNZ-UHFFFAOYSA-N	116.160	0.919	0	50	ACAA	in-vitro
O=c1cc2c(n[nH]1)CCC2	4342676	HZLVYABRXDPPSA-UHFFFAOYSA-N	136.154	0.259	0	50	ACAA	in-vitro
Nc1n[nH]c(NCc2ccccc2)n1	8728991	STKMUWKEILTMII-UHFFFAOYSA-N	189.222	0.999	0	50	ACAA	in-vitro
CC(C)(C)NN	19167376	MUQNAPSBHXFMHT-UHFFFAOYSA-N	88.154	0.248	0	50	ACAA	in-vitro
NC(=O)[C@H](N)c1ccccc1	19810012	KIYRSYYOVDHSPG-SSDOTTSWSA-N	150.181	0.172	0	50	ACAA	in-vitro
CC(C)NC(=O)CNCc1ccco1	20056624	JANWNRPDWMPMLI-UHFFFAOYSA-N	196.250	0.894	0	50	ACAA	
Cn1cnc(CC(=O)O)c1	25722461	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	140.142	0.047	0	50	ACAA	endogenous,in-man
Nc1nc(Cl)c(Cl)nc1CO	39624431	YEAWRINAFYJGND-UHFFFAOYSA-N	194.021	0.858	0	50	ACAA	
O=C(O)C(CC1CCC1)C(=O)O	115019567	BEFGISLZPBHJDH-UHFFFAOYSA-N	172.180	0.962	0	50	ACAA	
COC(=O)c1cc(CN)ccn1	167995101	MLZFVVRIOABMMA-UHFFFAOYSA-N	166.180	0.327	0	50	ACAA	
N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO	169617024	QGMMKSUHQMVLRO-XAMCCFCMSA-N	141.214	0.352	0	50	ACAA	in-vitro
O=C1NCCN(C2CCCCC2)C1=O	196629238	MHRDEBDRIQEYHX-UHFFFAOYSA-N	196.250	0.278	0	50	ACAA	
Nc1cc([C@H]2CCOC2)no1	202740776	WEADIKDULPJCKL-YFKPBYRVSA-N	154.169	0.761	0	50	ACAA	in-vitro
COC(=O)CC1(O)CCN(C)CC1	214472193	PKDFBEDCTHBGNG-UHFFFAOYSA-N	187.239	0.006	0	50	ACAA	in-vitro
CN1CCCN([C@H]2CCC[C@@H]2N)CC1	238856196	VHYJFJACQXFBDM-QWRGUYRKSA-N	197.326	0.504	0	50	ACAA	in-vitro
Cc1cc(Nc2cn[nH]c2)nc(N)n1	307524631	IUZGHJUQCJXUOK-UHFFFAOYSA-N	190.210	0.834	0	50	ACAA	
O=C1C[C@@H]2CC[C@H](C(=O)O)C[C@@H]2N1	950756072	JIXAHEDIHBCIBV-ACZMJKKPSA-N	183.207	0.376	0	50	ACAA	
NCCn1cc([C@H]2CCOC2)cn1	1535642495	IVCVUYGTIKYXFG-QMMMGPOBSA-N	181.239	0.346	0	50	ACAA	
COC(=O)C[C@@H]1C[C@@H](N)CCO1	1772715986	GUBKIDZBROGCPG-BQBZGAKWSA-N	173.212	0.056	0	50	ACAA	
C[C@@H](N)c1nnc(CO)s1	1857780842	VBGSMVJJVIVMRR-GSVOUGTGSA-N	159.214	0.050	0	50	ACAA	
CC(=O)Nc1nc(O)c2[nH]cnc2n1	58129	MXSMRDDXWJSGMC-UHFFFAOYSA-N	193.166	0.017	0	50	ACAA	biogenic,in-vitro
OCc1cncc(F)c1	1573930	GGGJYJXAFSEWNM-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	in-vitro
Oc1on[n+]2c1CCCC2	1614602	OBCUGZUJWKHNHA-UHFFFAOYSA-O	141.150	0.004	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1COC1=O	2244258	HRJDEHQWXAPGBG-RXMQYKEDSA-N	187.195	0.437	0	50	ACAA	in-vitro
O[C@@H]1CN(Cc2ccccc2)C[C@H]1O	2572367	QJRIUWQPJVPYSO-GHMZBOCLSA-N	193.246	0.224	0	50	ACAA	in-vitro
CCO[C@](F)(C(N)=O)C(F)(F)F	3123725	LPKUKZHFTQYNDK-SCSAIBSYSA-N	189.108	0.736	0	50	ACAA	
CC(C)(C)OC=O	4521135	RUPAXCPQAAOIPB-UHFFFAOYSA-N	102.133	0.958	0	50	ACAA	in-vivo
CC(C)OC(=O)/C=C/C(=O)O	4975832	FWUIHQFQLSWYED-ONEGZZNKSA-N	158.153	0.579	0	50	ACAA	in-vitro
CC(=O)OC/C=C/COC(C)=O	5161153	VZUAUHWZIKOMFC-ONEGZZNKSA-N	172.180	0.669	0	50	ACAA	
O=C(O)/C=C\Br	13379806	POAWTYXNXPEWCO-UPHRSURJSA-N	150.959	0.980	0	50	ACAA	in-vitro
Nc1nnnn1-c1ccccc1	16970473	ULIDRMKBVYYVIQ-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	investigational
O=C(O)[C@@H](O)Cc1cccc(F)c1	28537208	QPMLOIAOWWYEMI-QMMMGPOBSA-N	184.166	0.814	0	50	ACAA	in-vitro
OCC[C@H](O)COCc1ccccc1	39416060	ZVVBUAFZGGHYAO-NSHDSACASA-N	196.246	0.947	0	50	ACAA	in-vitro
CN1CCc2ccccc2[C@@H](N)C1=O	40442497	RETLCOJLSHBJEZ-SNVBAGLBSA-N	190.246	0.701	0	50	ACAA	in-vitro
NCCc1cccc(C(=O)O)c1O	44397553	SXPNDOQLDVUOJO-UHFFFAOYSA-N	181.191	0.592	0	50	ACAA	in-vitro
NCC1(F)CCOCC1	45328641	OFAYDVVDQZEUIY-UHFFFAOYSA-N	133.166	0.464	0	50	ACAA	in-vitro
CON=O	64858416	BLLFVUPNHCTMSV-UHFFFAOYSA-N	61.040	0.314	0	50	ACAA	in-vitro
CC(=O)N[C@@H](C(=O)O)C1CCC1	83823109	GHJOZNKMMRLGJT-SSDOTTSWSA-N	171.196	0.376	0	50	ACAA	
Nc1ncnc2c(C(=O)O)csc12	95742669	XHAMZTOKACCSNT-UHFFFAOYSA-N	195.203	0.972	0	50	ACAA	
CCOC(=O)[C@H]1CC[C@@H](O)[C@H](N)C1	95743239	PIJOTEIYZWNRBX-XLPZGREQSA-N	187.239	0.038	0	50	ACAA	
O=C1NCC[C@H]2CC[C@@H]12	211623866	BAWHGVUOCKUZMB-PHDIDXHHSA-N	125.171	0.533	0	50	ACAA	
c1n[nH]cc1-c1nc2c([nH]1)CCNC2	253496045	ZRWQPJSHEMNUCW-UHFFFAOYSA-N	189.222	0.446	0	50	ACAA	
C=CC(=O)N1CCOC[C@]12CCOC2	863970648	QGBLBKKORQAOCU-SNVBAGLBSA-N	197.234	0.190	0	50	ACAA	
CCC1(CC)C(=O)CCNC1=O	3875487	RGEVWUKXWFOAID-UHFFFAOYSA-N	169.224	0.882	0	50	ACAA	in-vitro
C[C@]1(C(=O)O)CCCCN1	4202498	GLNOAERYNWZGJY-SSDOTTSWSA-N	143.186	0.603	0	50	ACAA	in-vitro
CC(C)CC(=O)Nc1nnn(C)n1	4312822	NTVZRJSMRUCGHL-UHFFFAOYSA-N	183.215	0.195	0	50	ACAA	
CCc1c(C)nn(C)c1N	4384425	GUFRXHLYBBQWIV-UHFFFAOYSA-N	139.202	0.873	0	50	ACAA	
CSc1nc(N)nc2[nH]cnc12	13543088	YEGKYFQLKYGHAR-UHFFFAOYSA-N	181.224	0.657	0	50	ACAA	biogenic,in-vitro
C[C@@H](N)C(=O)N1CCCC[C@H]1C	19436295	FZZIMRQDJKXDFD-HTQZYQBOSA-N	170.256	0.735	0	50	ACAA	in-vitro
Nc1nc2ccccn2n1	32170454	PHTMVIAGTMTVSK-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
Cc1cncn1CCC(=O)O	34927055	KVNCSOIPFLNYRX-UHFFFAOYSA-N	154.169	0.666	0	50	ACAA	
Clc1ccc2nnnn2c1	35077370	LNZZACOLEATCOE-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	
CCOC(=O)C(C)(C)NC	37458576	SKMOVBQSXGOGOM-UHFFFAOYSA-N	145.202	0.548	0	50	ACAA	in-vitro
CCN[C@@H]1CCCN(C)C1	40672307	PMITTYJTJSCELB-MRVPVSSYSA-N	142.246	0.690	0	50	ACAA	in-vitro
CCCC[C@H](N)C(=O)OC	55157322	TVZNFYXAPXOARC-LURJTMIESA-N	145.202	0.677	0	50	ACAA	in-vitro
C[C@H](NC(CO)CO)C1=CCCCC1	65501984	SVYZKVNPSJIHJL-VIFPVBQESA-N	199.294	0.818	0	50	ACAA	
CC1(C)CNCC[C@H](O)C1	67425278	DTXHKDCPGXNTJX-ZETCQYMHSA-N	143.230	0.757	0	50	ACAA	in-vitro
O=S(=O)(O)CC[C@@H]1CCCCN1	71773154	TUPOIQMPAFCPDO-ZETCQYMHSA-N	193.268	0.406	0	50	ACAA	
O=C1NCCC12CCC2	104612381	NOJVDKBJPQMKBH-UHFFFAOYSA-N	125.171	0.677	0	50	ACAA	in-vitro
O=C(O)c1ccc2cn[nH]c(=O)c2c1	224249978	LSEPCPGUZMVLTH-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	
C[C@@H]1O[C@H](C)[C@@H](N)[C@@H]1C	226745991	KTYSMWXLTWWJAY-UCROKIRRSA-N	129.203	0.757	0	50	ACAA	
C=CC(=O)NCC[C@@H]1CCOC1	232485605	BOHBNZDCOLDFDG-MRVPVSSYSA-N	169.224	0.715	0	50	ACAA	
COC(=O)c1ncc(CO)s1	260185895	IEIQWOOXRGZEDZ-UHFFFAOYSA-N	173.193	0.422	0	50	ACAA	
CC[C@@H]1CNC(=O)[C@H](C(=O)O)C1	521400643	OHCQFAJUOGVCMO-NTSWFWBYSA-N	171.196	0.233	0	50	ACAA	
N[C@H]1C[C@H](Cn2ccnc2)C1	1536220439	JRMWEBHEMFJASH-ZKCHVHJHSA-N	151.213	0.620	0	50	ACAA	
Cc1nnc2n1CC[C@]2(C)C(=O)O	1775955591	IQWLWCBHLFEZTN-QMMMGPOBSA-N	181.195	0.333	0	50	ACAA	
CSc1cn(C)[nH]c1=N	1875340944	AGNIDLTUXHYUIK-UHFFFAOYSA-N	143.215	0.555	0	50	ACAA	
COc1cncnc1	334489	JIADELSANNMYFC-UHFFFAOYSA-N	110.116	0.485	0	50	ACAA	in-vitro
OCCc1cnccn1	1435984	MHDJZGMTVSLZDB-UHFFFAOYSA-N	124.143	0.011	0	50	ACAA	in-vitro
CN(C)[C@H]1CCCC[C@H]1O	1677380	UFUVLAQFZSUWHR-JGVFFNPUSA-N	143.230	0.852	0	50	ACAA	
COCCC(=O)OC	1692465	BDJSOPWXYLFTNW-UHFFFAOYSA-N	118.132	0.196	0	50	ACAA	
O=C1CCCN1C[C@H]1CCCNC1	2486712	PNQLQOFVZKTDSF-VIFPVBQESA-N	182.267	0.608	0	50	ACAA	in-vitro
OC1(c2ccncc2)CCNCC1	2529121	BMUVABKFVGHPFS-UHFFFAOYSA-N	178.235	0.653	0	50	ACAA	in-vitro
N[C@@H](Cc1ccccn1)C(=O)O	2560974	PDRJLZDUOULRHE-ZETCQYMHSA-N	166.180	0.036	0	50	ACAA	in-vitro
COc1c(O)cnn(C(C)(C)C)c1=O	4010868	QQUJLYNRVXZOFP-UHFFFAOYSA-N	198.222	0.713	0	50	ACAA	
Cc1c(-c2cc(N)n[nH]2)cnn1C	4244010	QBBDCDGFVCFUJV-UHFFFAOYSA-N	177.211	0.701	0	50	ACAA	in-vitro
NC(=S)N1CCCCC1	5413495	UERQMZVFUXRQOD-UHFFFAOYSA-N	144.243	0.716	0	50	ACAA	in-vitro
NC[C@H]1CCCOC1	6657995	ZTCHEOLGUZDPAN-ZCFIWIBFSA-N	115.176	0.372	0	50	ACAA	in-vitro
Cn1c(Br)cnc1CO	12336683	KXNDYMLJDLCBMV-UHFFFAOYSA-N	191.028	0.675	0	50	ACAA	
Cc1nc(C2CCNCC2)cc(=O)[nH]1	19093403	GZVSDLSRWQYJCE-UHFFFAOYSA-N	193.250	0.545	0	50	ACAA	in-vitro
C[C@H](CN)N1CCCCC1	19735760	UNIIVAXJUCKZHT-MRVPVSSYSA-N	142.246	0.820	0	50	ACAA	in-vitro
C[C@@]1(N)CC1(F)F	34347237	WZJVQMNCLMJULR-GSVOUGTGSA-N	107.103	0.743	0	50	ACAA	in-vitro
O=C(O)Cc1ncccc1O	35569932	MTMFWRYKYHQKFB-UHFFFAOYSA-N	153.137	0.414	0	50	ACAA	
COC(=O)[C@H](O)c1cccnc1	50974529	LFLUTXLJWJEMOQ-SSDOTTSWSA-N	167.164	0.288	0	50	ACAA	
N[C@@H]1C[C@H]2OCC[C@@H]12	95346842	QTSOGHFBXHIBFM-KVQBGUIXSA-N	113.160	0.123	0	50	ACAA	
O=C(O)c1cnc(OCF)cn1	114983926	KPFYGFCSLSIHRS-UHFFFAOYSA-N	172.115	0.481	0	50	ACAA	
O=C(O)C12CCC(CC1)O2	167561043	XUOHEKMIZPOOOI-UHFFFAOYSA-N	142.154	0.783	0	50	ACAA	
OC[C@H]1CCC2(CCC2)N1	215159835	RQZQODJMAPNUOW-SSDOTTSWSA-N	141.214	0.653	0	50	ACAA	
C[C@@H]1CCC[C@@H]1CS(N)(=O)=O	226776125	MRZKQOMYSGLVIM-RNFRBKRXSA-N	177.269	0.711	0	50	ACAA	
N[C@H]1CCOC12CCOCC2	258532645	NMFRMNKEXSSNMX-ZETCQYMHSA-N	157.213	0.283	0	50	ACAA	
CC1=C(C)[N+](=O)C(C)(C)[C@H](O)N1O	334139183	OYSHUHMPXSKCRG-ZETCQYMHSA-N	187.219	0.819	0	50	ACAA	
CC(C)C[C@@H](N)C1(O)COC1	575624102	GNKGNQHUDNYECL-SSDOTTSWSA-N	159.229	0.121	0	50	ACAA	
CC[C@@]1(C(=O)OC)O[C@@]1(C)COC	669384468	WMWUTBNYNXTOFY-IUCAKERBSA-N	188.223	0.744	0	50	ACAA	
C[C@@H]1CC[C@@H](C)[C@@H](C(=O)O)N1	669385172	GOCVBMFWETZPKW-QYNIQEEDSA-N	157.213	0.848	0	50	ACAA	
COC(=O)[C@@H](CCN)c1cn[nH]c1	1857778206	OALRNTZNQHPARF-ZETCQYMHSA-N	183.211	0.015	0	50	ACAA	
O=C(O)[C@@H]1OCC[C@@H]1C1CCNCC1	1875335306	AYNLEMPNCPVCSB-RKDXNWHRSA-N	199.250	0.476	0	50	ACAA	
O=C1CNC2(CCC2)C1	1875349735	KRSLSJBKNYXICX-UHFFFAOYSA-N	125.171	0.472	0	50	ACAA	
O=C(O)c1ccncc1	158593	TWBYWOBDOCUKOW-UHFFFAOYSA-N	123.111	0.780	0	50	ACAA	biogenic,world
CC(=O)Nc1cccc[n+]1[O-]	331017	FANGKNKNQTWQQD-UHFFFAOYSA-N	152.153	0.278	0	50	ACAA	
O=C(O)CCn1cccn1	814061	QSTMEFBMAAWLLV-UHFFFAOYSA-N	140.142	0.358	0	50	ACAA	in-vitro
O=C(O)[C@@H](O)c1cccc(F)c1	2041690	HNUJOYMRHWMPOM-ZETCQYMHSA-N	170.139	0.944	0	50	ACAA	
CC(C)(C)OC(=O)N1CC(O)C1	2527471	XRRXRQJQQKMFBC-UHFFFAOYSA-N	173.212	0.598	0	50	ACAA	in-vitro
CC1=CC(C)(C)NC(NC#N)=N1	6498597	VHUWVESVKCVTPS-UHFFFAOYSA-N	164.212	0.699	0	50	ACAA	
N[C@@H](CCc1ccccn1)C(=O)O	12360599	SJRUMPBLRJLYRM-QMMMGPOBSA-N	180.207	0.426	0	50	ACAA	
C[C@@H]1CS(=O)(=O)C[C@H](C)C1=O	15767303	HQCHZSRNWXDSRO-OLQVQODUSA-N	176.237	0.256	0	50	ACAA	
Cc1conc1C(=O)O	38530123	OFLBJRPOLLXDSC-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
CC1(c2ccnc(N)c2)OCCO1	39407673	QXSVVCPYNJQMJY-UHFFFAOYSA-N	180.207	0.883	0	50	ACAA	
COC(=O)c1ccncc1OC	47202406	HYCYELWAHJCFLA-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	
CN(C)N1CCC(=O)CC1	67425302	GFDHCVUNDUBQCK-UHFFFAOYSA-N	142.202	0.128	0	50	ACAA	
O[C@H]1CC[C@H]2CC[C@H]1N2	101311969	AOYUQKRGAQMSJV-QYNIQEEDSA-N	127.187	0.262	0	50	ACAA	
CC(C)C(=O)[C@H]1CCC(=O)N1	143864310	RFVFIDVLYBMKMD-ZCFIWIBFSA-N	155.197	0.490	0	50	ACAA	
NCCC[C@H]1CC[C@@H](C(=O)O)O1	145178232	CBFBFIYBRJOLRQ-BQBZGAKWSA-N	173.212	0.358	0	50	ACAA	
COc1cnc2n[nH]c(N)c2c1	206027028	VJWKPLSJQMSZSL-UHFFFAOYSA-N	164.168	0.549	0	50	ACAA	
COC(=O)C1(OC)CCC(=O)CC1	221690051	JHRDKESVFBZLOD-UHFFFAOYSA-N	186.207	0.688	0	50	ACAA	
COC(=O)Cc1nnc(C)s1	245197898	ASORTTCEDZBERK-UHFFFAOYSA-N	172.209	0.562	0	50	ACAA	
COC(=O)[C@@H](N)[C@H]1C[C@H]2CC[C@H]1C2	250370338	OFARDRBSTJBULS-JBDRJPRFSA-N	183.251	0.923	0	50	ACAA	
COC(=O)[C@]1(N)CCC[C@@H]2C[C@H]21	250430269	RFYWSIZDLVCDGH-BHNWBGBOSA-N	169.224	0.677	0	50	ACAA	
CC1(O)CCN(C2CC2)CC1	306176827	NZQKTOZRERVZPF-UHFFFAOYSA-N	155.241	0.996	0	50	ACAA	
CCNC(=O)[C@@H]1CCCNCC1	653056433	GHBJGUZXMBUALS-MRVPVSSYSA-N	170.256	0.512	0	50	ACAA	
C[C@@H]1Cc2n[nH]cc2C[C@@H]1N	757137403	KISKRMOAJAELRC-VDTYLAMSSA-N	151.213	0.472	0	50	ACAA	
CO[C@@](C)(C(=O)O)C1CCOCC1	885521103	AVHUMIXNLNALPM-SECBINFHSA-N	188.223	0.903	0	50	ACAA	
CC[C@H](N)[C@]1(O)CCS[C@@H]1C	958527907	IPABFLYTPSEFMB-CSMHCCOUSA-N	175.297	0.980	0	50	ACAA	
N=[S@]1(=O)CCC2(C1)OCCO2	1772716905	FZODRUJTXQEUOC-NSHDSACASA-N	177.225	0.180	0	50	ACAA	
N=C(N)c1ccccn1	156702	KNXKVYCVGXFLES-UHFFFAOYSA-N	121.143	0.366	0	50	ACAA	in-vitro
c1ncc2[nH]cnc2n1	391913	KDCGOANMDULRCW-UHFFFAOYSA-N	120.115	0.353	0	50	ACAA	endogenous,in-man
Cc1ccc(C[C@H](N)C(=O)O)cc1	1570979	DQLHSFUMICQIMB-VIFPVBQESA-N	179.219	0.949	0	50	ACAA	in-vitro
CN(C)C[C@@H]1CC[C@H](CN(C)C)C1=O	1670751	WSFGETDXBRYWCT-AOOOYVTPSA-N	198.310	0.705	0	50	ACAA	
OCCOc1ccccc1OCCO	2027240	JWTDCPGVNRBTKT-UHFFFAOYSA-N	198.218	0.429	0	50	ACAA	
OCCNCCOc1ccc(F)cc1	2931764	YRNRCFVBOXBMIP-UHFFFAOYSA-N	199.225	0.786	0	50	ACAA	
CCOC(=O)N1CCC(N)CC1	3860144	GQQQULCEHJQUJT-UHFFFAOYSA-N	172.228	0.566	0	50	ACAA	in-vitro
CCc1nc(CNC)no1	19089862	BIJFXVFSSOVINP-UHFFFAOYSA-N	141.174	0.351	0	50	ACAA	in-vitro
CN1CC[C@@H](N(C)CCC(=O)O)C1	23093901	SWJPBCSCHXVDSL-MRVPVSSYSA-N	186.255	0.097	0	50	ACAA	
OC12CC3CC(O)(C1)CC(O)(C3)C2	34016950	MCYBYTIPMYLHAK-UHFFFAOYSA-N	184.235	0.177	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)N1CCN(C)CC1	35751281	UVRQDRPFLZWCCS-QMMMGPOBSA-N	186.255	0.097	0	50	ACAA	
COc1cc(F)ccc1C(N)=O	37594009	KKAYOBASVNJGFE-UHFFFAOYSA-N	169.155	0.933	0	50	ACAA	
COC(=O)CC1CCN(C)CC1	38339261	BMFMUHLTSDBYKC-UHFFFAOYSA-N	171.240	0.891	0	50	ACAA	in-vitro
CC(=O)Cc1ncccn1	39052890	QZYKNQASNNLMQJ-UHFFFAOYSA-N	136.154	0.608	0	50	ACAA	in-vitro
O=C1CCC(F)(F)CCN1	104627337	VMXGOHLMBWKPTI-UHFFFAOYSA-N	149.140	0.922	0	50	ACAA	
C=CC(=O)N1CCC[C@H](C(=O)OC)C1	125318067	QQKDCKIOFUZYJB-QMMMGPOBSA-N	197.234	0.584	0	50	ACAA	
C[C@H](C(=O)O)n1ncnc1Cl	223250114	DAKQYJMZZGXOCY-GSVOUGTGSA-N	175.575	0.577	0	50	ACAA	
COC(=O)C12CC(CN)(C1)C2	238375185	PJKRHYBIRWXCPO-UHFFFAOYSA-N	155.197	0.288	0	50	ACAA	
CC(C)n1ccc(S(N)(=O)=O)n1	300846605	GHNBPPOAWRAEJT-UHFFFAOYSA-N	189.240	0.111	0	50	ACAA	
NC[C@@H]1CCC[C@@]2(CCOC2)O1	306408583	NGIAWBNUAPEYNH-IUCAKERBSA-N	171.240	0.673	0	50	ACAA	
O=C(O)C1CC(n2ccnc2)C1	536954232	KCGYHLYGPZLNMA-UHFFFAOYSA-N	166.180	0.919	0	50	ACAA	
CCCNC1CC(C(=O)OC)C1	725377165	KHSUSMCNOBXLHR-UHFFFAOYSA-N	171.240	0.938	0	50	ACAA	
C=CC(=O)Nc1nc2ncccn2n1	863970813	URBMSEYVYZHGTG-UHFFFAOYSA-N	189.178	0.249	0	50	ACAA	
C=CC(=O)N1C[C@H](C)O[C@H](COC)C1	952884771	NUVLQCBYBKUOMP-IUCAKERBSA-N	199.250	0.435	0	50	ACAA	
C[C@@H]1C[C@H](C(=O)O)[C@@H](C)CN1	958539506	XASWLGWARDHUEE-XVMARJQXSA-N	157.213	0.705	0	50	ACAA	
Nc1cccc(O)c1N	389621	PCAXITAPTVOLGL-UHFFFAOYSA-N	124.143	0.557	0	50	ACAA	in-vitro
N#CNC(=O)c1ccccc1	392325	DBFAKALHTSOYSG-UHFFFAOYSA-N	146.149	0.897	0	50	ACAA	
NC(=O)NC(=O)Nc1ccccc1	400568	MJJSNLJGOXWVEU-UHFFFAOYSA-N	179.179	0.887	0	50	ACAA	
CN(C)CCOCCN(C)C	1701975	GTEXIOINCJRBIO-UHFFFAOYSA-N	160.261	0.126	0	50	ACAA	
N[C@@H]1CCC[C@@H](C(=O)O)C1	2169605	CKTUXQBZPWBFDX-PHDIDXHHSA-N	143.186	0.589	0	50	ACAA	
N[C@H]1CC=CC[C@H]1C(=O)O	2516846	CQINMZNDBYQHKR-RITPCOANSA-N	141.170	0.365	0	50	ACAA	in-vitro
Nc1ncc2c(n1)CCCC2	4428669	AIOOBFYEASSZHV-UHFFFAOYSA-N	149.197	0.938	0	50	ACAA	in-vitro
O=Cc1cnc(N2CCCC2)nc1	12370840	KJMKROLYLRRJDN-UHFFFAOYSA-N	177.207	0.889	0	50	ACAA	in-vitro
CCOC(=O)C[C@@H](C)N(C)C	13347104	JKSXUJFHXQYFMR-SSDOTTSWSA-N	159.229	0.890	0	50	ACAA	in-vitro
CCOC(=O)c1ccncn1	16697860	DWRWSNAREGLUHZ-UHFFFAOYSA-N	152.153	0.653	0	50	ACAA	in-vitro
O=C(O)c1cc(=O)[nH]c(C2CC2)n1	20446428	IKDLJHIRCTZDND-UHFFFAOYSA-N	180.163	0.346	0	50	ACAA	in-vitro
O=C(O)C1(Cn2cccn2)CC1	29865947	PAWQPEDNWKHQNR-UHFFFAOYSA-N	166.180	0.748	0	50	ACAA	
COCCCN1CC[C@@H](CN)C1	54956847	FURWGAXOMMXUJR-VIFPVBQESA-N	172.272	0.304	0	50	ACAA	in-vitro
COC(=O)C1CN(CC2CC2)C1	74937931	YACLUEGFRFKJJM-UHFFFAOYSA-N	169.224	0.501	0	50	ACAA	in-vitro
COc1ccc2c(n1)CCNC2=O	95762082	ULDDNWLSWDLLTO-UHFFFAOYSA-N	178.191	0.376	0	50	ACAA	in-vitro
CCO[S@@](=O)CC	113293719	GFOMIMIQJHFXDS-ZETCQYMHSA-N	122.189	0.707	0	50	ACAA	
CCOC(=O)[C@H](O)[C@@H](C)C(C)=O	202472861	UJBGDHMTJMGQQS-CAHLUQPWSA-N	174.196	0.136	0	50	ACAA	
Nc1nccnc1-n1cccn1	230676893	BGHNRZBNWREEFM-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	
COC[C@H](N)[C@@]1(O)CCC[C@H](C)C1	958528336	NDIDMCCSSCFBGY-LPEHRKFASA-N	187.283	0.901	0	50	ACAA	
CC1(C)C=C[C@@H](N[C@@H]2COC[C@H]2O)C1	1775986744	SHOUWLUNMKCNNI-OPRDCNLKSA-N	197.278	0.690	0	50	ACAA	
NC(=O)c1cnc2ccccc2n1	330532	CGJMVNVWQHPASW-UHFFFAOYSA-N	173.175	0.729	0	50	ACAA	in-vitro
Cc1ccc(O)c[n+]1[O-]	395008	RFESWJXQFMZDBQ-UHFFFAOYSA-N	125.127	0.334	0	50	ACAA	in-vitro
Cc1nonc1C(=O)O	1304634	GAIAHHRZVGJYQW-UHFFFAOYSA-N	128.087	0.076	0	50	ACAA	in-vitro
CNCc1c(C)nn(C)c1C	2388768	DBORGGVCQYVMEP-UHFFFAOYSA-N	153.229	0.756	0	50	ACAA	in-vitro
COC(=O)[C@H](C)n1ccc(C)n1	2732116	CZCJDGZAGPDEKK-ZETCQYMHSA-N	168.196	0.926	0	50	ACAA	in-vitro
Cn1c(=O)cc(NN)c2ccccc21	3850461	ZYSGUISDGDUDLK-UHFFFAOYSA-N	189.218	0.824	0	50	ACAA	in-vitro
O=c1cccc(F)[nH]1	8698075	AJRUXHIEYSYRQJ-UHFFFAOYSA-N	113.091	0.514	0	50	ACAA	in-vitro
COCCN[C@@H]1CN2CCC1CC2	20070791	QWPYTTPHQXGSTQ-SNVBAGLBSA-N	184.283	0.317	0	50	ACAA	
Nc1cnc2ccc(Cl)nn12	22115866	KZOZHHLJWBETLY-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
CCOC(=O)CC(=O)c1cnn(C)c1	40543239	QPWLRODRTRANFI-UHFFFAOYSA-N	196.206	0.556	0	50	ACAA	in-vitro
Cc1[nH]ncc1C(=N)N	75847664	LIEPDEMHWSRZJK-UHFFFAOYSA-N	124.147	0.002	0	50	ACAA	
CCOC(=O)n1ccc(N)n1	82276699	GUXOTZVOTQCKMQ-UHFFFAOYSA-N	155.157	0.470	0	50	ACAA	
CN1CC[C@@H](N)C(C)(C)C1	82409605	NQAINYVXJLGSMR-SSDOTTSWSA-N	142.246	0.675	0	50	ACAA	
CS(=O)(=O)c1ccccc1CO	90728171	RKXFAGRISWUJGO-UHFFFAOYSA-N	186.232	0.582	0	50	ACAA	in-vitro
CC[C@@H]1N[C@@H](C(=O)OC)CS1	95221306	SJTAJMOUIBTHFC-PHDIDXHHSA-N	175.253	0.601	0	50	ACAA	
CCOC(=O)[CH-]C(=O)OCC	104231682	AGBOAUNKIUIEGH-UHFFFAOYSA-N	159.161	0.317	0	50	ACAA	
COC(=O)c1cnc([C@@H](C)N)s1	118824972	YDDRFSAYNCONTJ-SCSAIBSYSA-N	186.236	0.949	0	50	ACAA	
O=C1OC[C@@H]2[C@H]1[C@H]1C=C[C@H]2O1	141931345	KIAQKKYOUVIGII-WNJXEPBRSA-N	152.149	0.113	0	50	ACAA	in-vitro
Cc1nnc(COCC(=O)O)s1	199466479	UOUHRXHPHKINQG-UHFFFAOYSA-N	188.208	0.448	0	50	ACAA	in-vitro
Nc1ccn(CC(F)(F)F)c(=O)n1	224011736	CFDAQBCAAVNKBM-UHFFFAOYSA-N	193.128	0.388	0	50	ACAA	
O[C@H]1CC[C@@]12CCNC2	238696937	RXFBYNJTCWGBCW-BQBZGAKWSA-N	127.187	0.121	0	50	ACAA	
C[C@H]1CC(=O)c2ncnn21	307328688	WEQAMWJVGYKLNA-BYPYZUCNSA-N	137.142	0.426	0	50	ACAA	
OC[C@@H]1C[C@H]2CC[C@H]1[C@@H]1CNC[C@H]12	601012436	ISDLPZBLTGRBLB-XXFSISAASA-N	181.279	0.860	0	50	ACAA	
CCC[C@@H]1CN=C(N2CC[C@@H]2CO)N1	1776003911	JSBRBWMKALBZKB-RKDXNWHRSA-N	197.282	0.181	0	50	ACAA	
CC[C@H]1SCCNC1=O	22898	SEVPHUUDEVATHV-RXMQYKEDSA-N	145.227	0.628	0	50	ACAA	in-vitro
O=C1CCC(=O)OCCCCO1	399117	ZMKVBUOZONDYBW-UHFFFAOYSA-N	172.180	0.647	0	50	ACAA	
O=P(O)(O)c1ccccc1	1555311	QLZHNIAADXEJJP-UHFFFAOYSA-N	158.093	0.490	0	50	ACAA	in-vivo,metabolite
CCCCOC(=O)CO	2168665	VFGRALUHHHDIQI-UHFFFAOYSA-N	132.159	0.322	0	50	ACAA	in-vitro
Oc1ccc(-n2cnnn2)cc1	3324619	AXJKWXIVFCNRCQ-UHFFFAOYSA-N	162.152	0.368	0	50	ACAA	in-vitro
CCN(C(C)=O)[C@H]1CCNC1	4239984	NHMWGGURJSUYGU-QMMMGPOBSA-N	156.229	0.217	0	50	ACAA	in-vitro
CNC(=O)NCc1ccccn1	9875626	WMUZFXRWRWTGQB-UHFFFAOYSA-N	165.196	0.511	0	50	ACAA	
COCc1c(CO)cnc(C)c1O	11535715	SVINQHQHARVZFF-UHFFFAOYSA-N	183.207	0.734	0	50	ACAA	endogenous,in-man
COC(=O)Cn1cccn1	12395003	WJUHYXHQRFJCBI-UHFFFAOYSA-N	140.142	0.056	0	50	ACAA	in-vitro
Nc1cnc2ccnn2c1	12396940	QBONEWMRHLTZCX-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
CNCCc1noc(C(C)C)n1	19090992	ZRCBXQMHVBPEPW-UHFFFAOYSA-N	169.228	0.955	0	50	ACAA	in-vitro
O=C([C@H]1CCCN1)N1CCCC1	19411026	HDLWINONZUFKQV-MRVPVSSYSA-N	168.240	0.361	0	50	ACAA	in-vitro
Nn1ncc2ccccc21	26896590	ZWUUZXDACSQYMI-UHFFFAOYSA-N	133.154	0.750	0	50	ACAA	
CNC1CCC(O)CC1	35837107	OMJKFWFDNIIACS-UHFFFAOYSA-N	129.203	0.509	0	50	ACAA	
COC(=O)c1ccc(=O)[nH]c1C	36436897	NYZKFYQERYBEAB-UHFFFAOYSA-N	167.164	0.470	0	50	ACAA	in-vitro
CCOC(=O)c1coc(O)n1	38536917	QWJPLUWNLLBZCY-UHFFFAOYSA-N	157.125	0.557	0	50	ACAA	in-vitro
O=C1C[C@@H]2CC[C@@H](C(=O)O)C[C@@H]2N1	140840174	JIXAHEDIHBCIBV-XVMARJQXSA-N	183.207	0.376	0	50	ACAA	
NCc1ccsc1C(=O)O	150205046	NLQNIZWCOYHJSR-UHFFFAOYSA-N	157.194	0.905	0	50	ACAA	
Cn1nnnc1SCC(F)(F)F	248013376	CFUSILXPWMPOOD-UHFFFAOYSA-N	198.173	0.865	0	50	ACAA	
O=C(O)[C@@H]1C[C@@H]1c1ccn[nH]1	263619702	CKODGFVXRKBHGG-CRCLSJGQSA-N	152.153	0.598	0	50	ACAA	
C=CC(=O)N[C@@H]1CCc2c[nH]nc2C1	521396808	BSISUUCIAOOGQX-MRVPVSSYSA-N	191.234	0.569	0	50	ACAA	
Cc1cc(CN2CC[C@H](CO)C2)n[nH]1	670470851	DCRKHFZQJJURHM-VIFPVBQESA-N	195.266	0.532	0	50	ACAA	
CC1(C)CC(=O)O[C@@H]1CN	757204029	KXFNNKYARLNVFH-RXMQYKEDSA-N	143.186	0.287	0	50	ACAA	
C=CC(=O)N1CCCn2nccc21	848979396	VLJJGLWDKZSGQQ-UHFFFAOYSA-N	177.207	0.806	0	50	ACAA	
COC(=O)[C@@H](F)[C@H]1C[C@@H](N)C1	1857781182	SRTXSEXIKQRRDB-JKUQZMGJSA-N	161.176	0.235	0	50	ACAA	
C[C@H](N)C(=O)N1CCCCC1	112495	WHBVSWNJAJECCU-ZETCQYMHSA-N	156.229	0.346	0	50	ACAA	in-vitro
C1CCN(C2CCNCC2)C1	135212	STWODXDTKGTVCJ-UHFFFAOYSA-N	154.257	0.834	0	50	ACAA	in-vitro
O=C1N[C@H]2CCCC[C@H]2N1	389757	RWIIUBCMPVZLBA-OLQVQODUSA-N	140.186	0.610	0	50	ACAA	
O=C(O)C(C(=O)O)C1CCCC1	1646380	DRHLPIHNSBNMFF-UHFFFAOYSA-N	172.180	0.962	0	50	ACAA	in-vitro
O=C(O)C[C@@H](C(=O)O)c1ccco1	3881524	KVPVQYAXHHBVBF-RXMQYKEDSA-N	184.147	0.923	0	50	ACAA	in-vitro
CNC(=O)NC[C@@H]1CCCO1	9875491	RITVNASBOXTETQ-LURJTMIESA-N	158.201	0.094	0	50	ACAA	
COc1cc(N)cc(C(=O)O)c1	12956791	DBEMTZANGFGKMX-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	in-vitro
Cc1cccc(=O)n1CCCN	33513366	VGTKGKJJNYKMDF-UHFFFAOYSA-N	166.224	0.506	0	50	ACAA	in-vitro
COc1cccc(C(=O)C(=O)O)c1	39254540	CGXXIWFTHWCOPO-UHFFFAOYSA-N	180.159	0.963	0	50	ACAA	in-vitro
CC[C@@H]1NC(=O)[C@@H]1CC	45069887	YNQMKEWSLSOMHK-RITPCOANSA-N	127.187	0.921	0	50	ACAA	
COCCN1CCC[C@@]2(CCNC2)C1	72121917	BAFMMLHYUHAVQP-NSHDSACASA-N	198.310	0.708	0	50	ACAA	
C[C@H]1CCOCCN1	82835625	NTMSMLWLSVNRKL-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
COC1CC(CN)C1	84449941	CJUZEDMZPGYKFB-UHFFFAOYSA-N	115.176	0.370	0	50	ACAA	
CCOC(=O)C1(F)[C@@H]2CC(N)C[C@H]21	100771260	ZUQKXXIHAPJOLT-KYRXRGEHSA-N	187.214	0.625	0	50	ACAA	
COC(=O)C[C@H]1CNCC[C@H]1C	260976888	MGOYZIYHCVPAJF-SFYZADRCSA-N	171.240	0.795	0	50	ACAA	
O=C(O)CCc1ncc(F)cn1	307411206	GZONJWPOXHZVNG-UHFFFAOYSA-N	170.143	0.633	0	50	ACAA	
O=C1CC2(C1)CC(O)C2	409430765	HSYQJQNQZXSYFR-UHFFFAOYSA-N	126.155	0.490	0	50	ACAA	
CO[C@@H]1CCNC[C@]1(C)OC	1857782257	YVLGVBGEEDJVMU-SFYZADRCSA-N	159.229	0.400	0	50	ACAA	
CC1=CC(=O)O[C@H]1CC(=O)O	902084	GXEVIPDDAUJTCF-YFKPBYRVSA-N	156.137	0.333	0	50	ACAA	in-vitro
[O-][n+]1ccccc1	967324	ILVXOBCQQYKLDS-UHFFFAOYSA-N	95.101	0.320	0	50	ACAA	in-vitro
NNc1nccnc1Cl	1561153	PUUGNIKJWZNTBK-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	in-vitro
O=C(O)C1CCC1	1673440	TXWOGHSRPAYOML-UHFFFAOYSA-N	100.117	0.871	0	50	ACAA	
NC[C@@H](Cc1ccccc1)C(=O)O	1715578	DJYVEBBGKNAHKE-SECBINFHSA-N	179.219	0.889	0	50	ACAA	in-vitro
CO[C@@H]1CC[C@H]2N=C(N)S[C@@H]2C1	5022481	OLNCYHQZQCNBQH-FSDSQADBSA-N	186.280	0.984	0	50	ACAA	
COCCNC(=O)Nc1ccccn1	9875741	RHPOFSSHQSUXCH-UHFFFAOYSA-N	195.222	0.850	0	50	ACAA	
OCc1ncccc1F	12370202	FKTCIWBKNWUDAX-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	in-vitro
COC(=O)c1ccc2[nH]c(=O)[nH]c2c1	14007580	KZBROPAHLBJQQC-UHFFFAOYSA-N	192.174	0.643	0	50	ACAA	in-vitro
Cc1c(OC(C)C)c(=O)c1=O	43198619	OZOYNWQSFNTBNE-UHFFFAOYSA-N	154.165	0.378	0	50	ACAA	
Cn1c(=O)[nH]c2c(Cl)ncnc21	82392939	KJZYRUQLZCSBSC-UHFFFAOYSA-N	184.586	0.310	0	50	ACAA	in-vitro
Cc1c(C(=O)O)nn(C)c1C	82842949	ILSCLYWGCQCTAA-UHFFFAOYSA-N	154.169	0.735	0	50	ACAA	
CC1CCN(c2n[nH]c(N)n2)CC1	85419935	VXHQMECHIJVCMA-UHFFFAOYSA-N	181.243	0.623	0	50	ACAA	
O=C(O)c1cc2cn[nH]c2cn1	95920068	KDRUSLFGPDMCEH-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
COc1ccc2c(c1)[C@H](N)C(=O)N2	96300821	BXDYUCKMRMHEON-QMMMGPOBSA-N	178.191	0.647	0	50	ACAA	in-vitro
CC(C)NC(=O)NCC(C)(C)N	168383086	CSDAGVUGOJAZAR-UHFFFAOYSA-N	173.260	0.431	0	50	ACAA	
NC(=O)c1cn[nH]c1[C@H]1CCCCN1	306411467	WIWNZKXZWOLTTN-SSDOTTSWSA-N	194.238	0.323	0	50	ACAA	
COC(=O)[C@]1(C)C[C@@H](F)CN1	536948319	LTESAWNYGZPAHM-VDTYLAMSSA-N	161.176	0.250	0	50	ACAA	
NC[C@@H]1CC2(CC2)CO1	536957864	KUHIIBZROYQZJN-LURJTMIESA-N	127.187	0.514	0	50	ACAA	
CC(C)(O)[C@H](N)c1cncnc1	958528503	PEZNHACEIGJIPA-SSDOTTSWSA-N	167.212	0.247	0	50	ACAA	
NC[C@@](O)(c1ncco1)C(F)(F)F	1536220186	WVIGPFHGJZJYPB-RXMQYKEDSA-N	196.128	0.383	0	50	ACAA	
Nc1ccn([C@@H]2CCCCO2)c(=O)n1	399553	JFDHZABYVILPSO-QMMMGPOBSA-N	195.222	0.525	0	50	ACAA	
Cc1cc(N)cc(N)c1O	402247	WSVFDPKNANXQKM-UHFFFAOYSA-N	138.170	0.865	0	50	ACAA	
Cn1nnc(-c2ccc(N)cc2)n1	873680	QTEUJUOHTXVNAV-UHFFFAOYSA-N	175.195	0.459	0	50	ACAA	in-vitro
C1CC(NC2CC2)CCO1	1529129	DUIOGILHLJADHT-UHFFFAOYSA-N	141.214	0.917	0	50	ACAA	in-vitro
O=C(O)CCC(=O)CCC(=O)O	1747135	UDDSEESQRGPVIL-UHFFFAOYSA-N	174.152	0.285	0	50	ACAA	in-vitro
O=C1COc2ccccc2O1	4141385	ULEKGOXADQVOIF-UHFFFAOYSA-N	150.133	0.984	0	50	ACAA	endogenous,in-man
CS(=O)(=O)Nc1cccc(C=O)c1	4282446	CBDSSTWZEANOCR-UHFFFAOYSA-N	199.231	0.871	0	50	ACAA	in-vitro
CC(C)C[C@H](N)c1ncnn1C	19091748	YOIGCOHFFYEZLZ-ZETCQYMHSA-N	168.244	0.861	0	50	ACAA	in-vitro
CCN(CC)CCN	19230110	UDGSVBYJWHOHNN-UHFFFAOYSA-N	116.208	0.287	0	50	ACAA	in-vitro
Cc1cc[n+](CCC(=O)O)cc1	19773111	ZIVUMZMRVUSQQA-UHFFFAOYSA-O	166.200	0.757	0	50	ACAA	
CCn1nnc(-c2cccc(N)c2)n1	20120451	BZIHYVZIYILZNX-UHFFFAOYSA-N	189.222	0.942	0	50	ACAA	in-vitro
Nc1ncc(CCO)s1	34111692	QXZROQLPDVYROK-UHFFFAOYSA-N	144.199	0.260	0	50	ACAA	in-vitro
COC(=O)[C@H](O)[C@H](N)c1ccccc1	34382951	WZPZWAQKLOPJEL-RKDXNWHRSA-N	195.218	0.220	0	50	ACAA	
NC(=O)[C@@H]1Cc2ccccc2CN1	34650936	JFMNKDRNEZZRBW-VIFPVBQESA-N	176.219	0.186	0	50	ACAA	in-vitro
O=C1N[C@H]2CCC[C@@H]1C2	38888248	BRGPSZFYMOKYSJ-RITPCOANSA-N	125.171	0.675	0	50	ACAA	
CCC[C@@H](O)P(=O)(O)O	39243567	DHABJYRHJWDIDN-BYPYZUCNSA-N	154.102	0.283	0	50	ACAA	
O=C(O)[C@@H]1Cc2cc(F)ccc2CN1	113314238	SRLSCFGRFIBSHD-VIFPVBQESA-N	195.193	0.925	0	50	ACAA	
O=C(O)[C@@H]1[C@@H]2CCO[C@H]21	165858457	WWOUNQUZFPEFBG-VPENINKCSA-N	128.127	0.106	0	50	ACAA	in-vitro
C=CC(=O)N[C@H]1CCO[C@@H](C)C1	235584991	MGLLTWCEAQXSTH-YUMQZZPRSA-N	169.224	0.856	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]2N[C@H](C)CC[C@H]2O1	238854577	OKOJKJVMRGFNAN-XAVMHZPKSA-N	199.250	0.457	0	50	ACAA	
CN(C)[C@@H]1C[C@H]2C[C@H]1CN2	601012712	ZRTFNVYAQVITIO-XLPZGREQSA-N	140.230	0.298	0	50	ACAA	
C[C@@H](NC1(C(N)=O)CC1)[C@H]1CC12CC2	888095661	PVKCIHVSDPYTNJ-HTQZYQBOSA-N	194.278	0.783	0	50	ACAA	
C=CC(=O)N[C@@H](C)[C@@H]1CN(C)CCO1	1120459762	LTHUTRCYCQWHBZ-IUCAKERBSA-N	198.266	0.008	0	50	ACAA	
CC1CCN(S(C)(=O)=O)CC1	93598	GPHUVXVNXOIZLF-UHFFFAOYSA-N	177.269	0.678	0	50	ACAA	
CN(C)Cc1ccc(CO)o1	155106	BQRQOLQFLNSWNV-UHFFFAOYSA-N	155.197	0.834	0	50	ACAA	in-vitro
CCC(C)(CO)CO	164064	VNAWKNVDKFZFSU-UHFFFAOYSA-N	118.176	0.387	0	50	ACAA	in-vitro
COC(=O)c1cc(Cl)c[nH]c1=O	170125	LZVORHGJRMOPPI-UHFFFAOYSA-N	187.582	0.815	0	50	ACAA	
CCOc1cnn(C)c(=O)c1OCC	246237	JTKPWWGMRMWTMH-UHFFFAOYSA-N	198.222	0.578	0	50	ACAA	
CSCC(=O)O	901663	HGTBAIVLETUVCG-UHFFFAOYSA-N	106.146	0.434	0	50	ACAA	in-vivo
NC(=O)CCNCc1ccccc1	2273624	GGJZFUWYCGSBCO-UHFFFAOYSA-N	178.235	0.652	0	50	ACAA	
Cc1cc(N)n(C)c(=O)c1	4207414	UQMBLTAZMKCHJY-UHFFFAOYSA-N	138.170	0.276	0	50	ACAA	
CSC(=N)N	4676170	SDDKIZNHOCEXTF-UHFFFAOYSA-N	90.151	0.243	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCC=CO1	4900353	OTLWUWJIIXAOEO-YFKPBYRVSA-N	128.127	0.764	0	50	ACAA	in-vitro
O=C(c1ccccn1)N1CCNCC1	6118993	IULDWWUGMGLWOB-UHFFFAOYSA-N	191.234	0.127	0	50	ACAA	in-vitro
NNc1nc2ccccc2[nH]c1=O	8951611	OLKUCGPQWNWDBW-UHFFFAOYSA-N	176.179	0.209	0	50	ACAA	in-vitro
CCOC(=O)c1ccnc(N)c1	19735565	XVBZFXZNJAFCHL-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
COC(=O)Cn1cccc1	20447504	SDLJOUCIMGIKOD-UHFFFAOYSA-N	139.154	0.661	0	50	ACAA	in-vitro
COc1cccc(CNCCN)c1	38973130	UIENRTVFLWKWJO-UHFFFAOYSA-N	180.251	0.744	0	50	ACAA	
O=C(O)c1cccn2ncnc12	66327974	PZNISMDFEGHAPD-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
C[C@H]1CNCCC[C@H]1O	76572443	NARICJFPDYCNRD-NKWVEPMBSA-N	129.203	0.367	0	50	ACAA	in-vitro
COc1ccccc1C1(CN)COC1	76635779	PAJGBWYUHACYGK-UHFFFAOYSA-N	193.246	0.922	0	50	ACAA	
OCC1CC2(CCNC2)C1	95078443	YGZXVXPJKIJJOL-UHFFFAOYSA-N	141.214	0.368	0	50	ACAA	in-vitro
CCOC(=O)C1CC2(COC2)C1	96372386	MFQXTFKVRNMDBQ-UHFFFAOYSA-N	170.208	0.976	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CCN[C@@H]2C[C@H]21	100646446	MALCQJIQWIWGOV-HTQZYQBOSA-N	198.266	0.968	0	50	ACAA	in-vitro
Cn1c(CO)nc2ncccc21	140403393	YEDUHNTUAOOSHK-UHFFFAOYSA-N	163.180	0.461	0	50	ACAA	
Oc1ccc(N2CCOCC2)nc1	168076011	NEMRCIFLMRTCKW-UHFFFAOYSA-N	180.207	0.624	0	50	ACAA	
OCC1([C@@H](O)C2CCNCC2)CC1	328577981	AELSJFHBQFGJMQ-VIFPVBQESA-N	185.267	0.119	0	50	ACAA	
CC(C)(C)C[C@H](N)C1(O)COC1	958527749	GHDSJUXCGKAGNJ-ZETCQYMHSA-N	173.256	0.511	0	50	ACAA	
N[C@H]1CCNC(=O)c2[nH]ccc21	1554770441	ZLRSQSZCUXGZCL-LURJTMIESA-N	165.196	0.148	0	50	ACAA	
NC(=O)C[C@@H]1CC[C@H]2CNCC[C@@H]2C1	1772795104	NTWLRPQHDZNYLV-BBBLOLIVSA-N	196.294	0.888	0	50	ACAA	
CCC(=O)N1CCC[C@H]1C(=O)O	39735	DAOGFHQPAHSMQS-LURJTMIESA-N	171.196	0.472	0	50	ACAA	biogenic,in-vitro
COc1ccc(C(N)=O)cc1OC	298681	XNDZRGTVUVVHQT-UHFFFAOYSA-N	181.191	0.803	0	50	ACAA	biogenic,in-vitro
COC(=O)c1ccc[n+](C)c1	332349	PUCDEIAKSXKMSO-UHFFFAOYSA-N	152.173	0.298	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O	397566	ILUAAIDVFMVTAU-WDSKDSINSA-N	170.164	0.738	0	50	ACAA	
Nc1nonc1-c1cccnc1	1295963	PPUBDHWJUIFECR-UHFFFAOYSA-N	162.152	0.714	0	50	ACAA	
CC(C)[C@@H]1NC(=S)NC1=O	5458055	GURMTLNBOLCYOV-BYPYZUCNSA-N	158.226	0.015	0	50	ACAA	
Cc1cnon1	6816635	WBILDQZWYMFRNR-UHFFFAOYSA-N	84.078	0.378	0	50	ACAA	
NC[C@H](CO)Cc1ccccc1	11978376	UZMQSDJABBJHCS-SNVBAGLBSA-N	165.236	0.796	0	50	ACAA	
CCOC(=O)N(C)C(=O)CC(C)=O	16682914	FGXZLYROVQRQCM-UHFFFAOYSA-N	187.195	0.580	0	50	ACAA	
OC1CCN(C2CC2)CC1	18851504	CAYTVMPUNMZTFU-UHFFFAOYSA-N	141.214	0.606	0	50	ACAA	
C[C@H](N)c1ccncn1	19093487	OCZUDXKITNRVEH-YFKPBYRVSA-N	123.159	0.496	0	50	ACAA	
COC(=O)[C@H]1CCCC[C@H]1N	20216347	SUYHWZRODJBJER-NKWVEPMBSA-N	157.213	0.677	0	50	ACAA	
COC(=O)[C@H]1CCCC(=O)C1	21994761	MAEFSJWFUPHVPY-LURJTMIESA-N	156.181	0.919	0	50	ACAA	in-vitro
Nc1nc2c(s1)COCC2	26897718	HEBMTQWTUCFOEB-UHFFFAOYSA-N	156.210	0.798	0	50	ACAA	in-vitro
COC(=O)[C@H](O)Cc1ccc(F)cc1	32009610	OKWFDTMQPLAWLR-SECBINFHSA-N	198.193	0.902	0	50	ACAA	in-vitro
N[C@H]1C[C@@H](CC(=O)O)C1	102145624	JZOKIDHQIVAHON-URHBZAFASA-N	129.159	0.198	0	50	ACAA	
OCC1CC2(CCNCC2)C1	114815488	AOMVDAIOLOJNCM-UHFFFAOYSA-N	155.241	0.759	0	50	ACAA	
COc1cc(CNO)ccc1O	126876909	CAXMUHRHQPNXHY-UHFFFAOYSA-N	169.180	0.880	0	50	ACAA	
Cc1cc(CC[C@]2(O)CCNC2)on1	238523806	WKKNKNYUIKDKIQ-JTQLQIEISA-N	196.250	0.640	0	50	ACAA	
CN(C)C[C@@H]1C[C@@H]1C(=O)O	258638901	LMMMROWOLFRATB-WDSKDSINSA-N	143.186	0.269	0	50	ACAA	
CC(C)O[C@]1(C(=O)O)CCOC1	259696551	KCBQLROLGFBFSA-MRVPVSSYSA-N	174.196	0.655	0	50	ACAA	
C=CC(=O)NCc1ccns1	404465629	WTTCVYOXRVOPTJ-UHFFFAOYSA-N	168.221	0.945	0	50	ACAA	
C=CC(=O)N[C@H]1CCc2n[nH]cc2C1	585086918	RNECCNQFNFBCDY-QMMMGPOBSA-N	191.234	0.569	0	50	ACAA	
NCC12CCC(CO)(CC1)CO2	958719664	VOOFIKDQBNDIAO-UHFFFAOYSA-N	171.240	0.267	0	50	ACAA	
COC1(OC)CC[C@@H](CN)C1	1772716093	ORMCOVIIXSAWNQ-SSDOTTSWSA-N	159.229	0.734	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@H]1OCC	1875367382	XPHTXGRQHJMYIW-RNFRBKRXSA-N	155.197	0.466	0	50	ACAA	
NCc1ccncc1	158598	TXQWFIVRZNOPCK-UHFFFAOYSA-N	108.144	0.540	0	50	ACAA	in-vitro
Cc1cc(C)n(CCC(=O)O)c(=O)n1	190038	YABWUHTZYHYWMR-UHFFFAOYSA-N	196.206	0.335	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC(=O)N(C2CCCC2)C1	266732	DZQZKPNTCXAUKJ-ZETCQYMHSA-N	197.234	0.862	0	50	ACAA	in-vitro
C[C@@H](O)C[C@@H](C)O	388354	GTCCGKPBSJZVRZ-RFZPGFLSSA-N	104.149	0.138	0	50	ACAA	in-vitro
O=CNC(=O)Nc1ccccc1	400483	JLCXERMPJZBTAY-UHFFFAOYSA-N	164.164	0.965	0	50	ACAA	
CN(C)c1ccc(C[C@H](N)CO)cc1	2513328	ZTOHUVFPVDSUPB-JTQLQIEISA-N	194.278	0.615	0	50	ACAA	in-vitro
Cc1ccccc1-[n+]1cc(O)on1	3643024	BPBGWPOHEYHTJC-UHFFFAOYSA-O	177.183	0.965	0	50	ACAA	
CC(C)c1nnc2sc(N)nn12	9286889	YUIKTSIKJCEXMM-UHFFFAOYSA-N	183.240	0.891	0	50	ACAA	in-vitro
OCCC1CCN(CCO)CC1	15442193	FYUUJRJXBDQPCJ-UHFFFAOYSA-N	173.256	0.073	0	50	ACAA	
Nc1nc2c(c(=O)[nH]1)CCCC2	16124931	MUGVXCHGASIZAN-UHFFFAOYSA-N	165.196	0.231	0	50	ACAA	in-vitro
CNCc1cscn1	20417908	AIUGQZIAOAZYCW-UHFFFAOYSA-N	128.200	0.863	0	50	ACAA	in-vitro
CC(=O)C1(C(=O)O)CC1	21303293	JIOYLBIVCRZUEQ-UHFFFAOYSA-N	128.127	0.440	0	50	ACAA	in-vitro
CS(=O)(=O)c1cccc(O)c1	32296854	MRZXZRGNTXHLKA-UHFFFAOYSA-N	172.205	0.796	0	50	ACAA	
CC1OCC=CCO1	38582182	IUMGHPYLNYPXHT-UHFFFAOYSA-N	114.144	0.935	0	50	ACAA	in-vitro
C[C@@]12CC=CC[C@H]1C(=O)N2	45069779	KEYUNMLOHMXYFZ-POYBYMJQSA-N	137.182	0.841	0	50	ACAA	
CCn1nc(N)c(N)c1C	47218854	ZTDGDNQLMVLMTQ-UHFFFAOYSA-N	140.190	0.376	0	50	ACAA	
O=C(O)[C@@H]1CCNC[C@@H]1C(F)(F)F	82909817	VJGRMYDXYFSTGD-UHNVWZDZSA-N	197.156	0.859	0	50	ACAA	
O=C(O)[C@@H](O)c1cccc2c1OCC2	132420582	KFVAAQHNCJDKAZ-QMMMGPOBSA-N	194.186	0.740	0	50	ACAA	
CN1CC2CC1(CN)C2	211635146	ILKKVQNKJASXHS-UHFFFAOYSA-N	126.203	0.039	0	50	ACAA	
COC(=O)c1ccc2c(n1)NCCO2	238405380	XDIWJTWEWPGKEC-UHFFFAOYSA-N	194.190	0.673	0	50	ACAA	
NC(=O)N[C@@H](C1CC1)C(F)(F)F	306532990	JTBFDWOMLLYGSP-BYPYZUCNSA-N	182.145	0.996	0	50	ACAA	
OCc1oncc1Cl	526059814	NPTHAZNUDCUJSU-UHFFFAOYSA-N	133.534	0.820	0	50	ACAA	
OC[C@H]1CCCN(C(=S)S)C1	725375035	YGGFYDORQBERGK-LURJTMIESA-N	191.321	0.905	0	50	ACAA	
CC(C)[C@H](N)[C@@]1(O)CCN(C)C1	958527583	AGTCTBBLSXQNPL-DTWKUNHWSA-N	172.272	0.036	0	50	ACAA	
NC[C@@]12CCC[C@]1(CO)C2	1857783153	VCLYJBVSMFBGLS-JGVFFNPUSA-N	141.214	0.498	0	50	ACAA	
N[C@@H](C(=O)O)c1cccs1	155405	XLMSKXASROPJNG-RXMQYKEDSA-N	157.194	0.833	0	50	ACAA	biogenic,in-vivo
Nc1ccc(C2=NCCN2)cc1	1686917	HSJPRHDSBNINIJ-UHFFFAOYSA-N	161.208	0.619	0	50	ACAA	in-vitro
NC(=O)N1CCCC1	1707199	LCDCPQHFCOBUEF-UHFFFAOYSA-N	114.148	0.161	0	50	ACAA	in-vitro
CN(C)CCCCN	2563315	GCOWZPRIMFGIDQ-UHFFFAOYSA-N	116.208	0.287	0	50	ACAA	in-vitro
O=C(O)CCCN1CCCC1=O	4298375	WRDMYTORSDPYMO-UHFFFAOYSA-N	171.196	0.474	0	50	ACAA	in-vitro
CC[C@@H]1SC(N)=NC1=O	5247782	PSPSFWYKIZUQOO-VKHMYHEASA-N	144.199	0.353	0	50	ACAA	in-vitro
O=C1CC[C@@]2(O)CCO[C@H]2C1	12153411	ZCBQZDMJIVJQLX-JGVFFNPUSA-N	156.181	0.259	0	50	ACAA	biogenic
Cc1nc([C@@H]2CCCNC2)no1	19686228	RNZPWGXBWMZDBW-SSDOTTSWSA-N	167.212	0.845	0	50	ACAA	in-vitro
O=C(O)c1cnc2ncccn12	20440584	HZXJBCVANGLSGC-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
N[C@@H]1C=CCC[C@H]1C(=O)O	33798205	CIXNUOPCFXQTTK-PHDIDXHHSA-N	141.170	0.365	0	50	ACAA	
CCCO[C@@H](C)C(=O)O	34305438	CPCVNVLTHQVAPE-YFKPBYRVSA-N	132.159	0.886	0	50	ACAA	in-vitro
COc1cnc2c(c1)ncn2C	38534133	ORZZNLBBYXYCMH-UHFFFAOYSA-N	163.180	0.977	0	50	ACAA	in-vitro
Clc1cccc2nnnn12	57218411	CFGUHISEVBSRKR-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
CCn1ncc(N)c1C(=O)OC	83141953	JKUAKLZRAQWJFV-UHFFFAOYSA-N	169.184	0.272	0	50	ACAA	in-vitro
CN(C)C(=O)[C@H](N)c1ccccc1	95864181	FYEBKMCUIFSZNT-SECBINFHSA-N	178.235	0.775	0	50	ACAA	in-vitro
O=C1CS[C@@H](C(F)(F)F)CN1	306722092	PRPCGNIOSFRVPD-GSVOUGTGSA-N	185.170	0.780	0	50	ACAA	
CCCN1C(=O)CC[C@H]1O	334162909	GXDIKJFTBNCMGS-ZCFIWIBFSA-N	143.186	0.337	0	50	ACAA	
COC(=O)[C@H]1CCC(OC)=NC1	521399031	YNSXSSJFFFJWHM-LURJTMIESA-N	171.196	0.614	0	50	ACAA	
N[C@@H]1CO[C@H](C2CC2)C1	536948666	SZUYPFGFFGXXJN-BQBZGAKWSA-N	127.187	0.513	0	50	ACAA	
C[C@H]1NCC[C@H]1N1CCC(O)CC1	601012405	FWWANGSNOPNAEA-PSASIEDQSA-N	184.283	0.194	0	50	ACAA	
O=C1CCN(C(=O)CC2CC2)N1	675070425	YGGWIIOHMBTEIY-UHFFFAOYSA-N	168.196	0.050	0	50	ACAA	
O=C(O)C(C(=O)O)[C@@H]1C=CCC1	31224	SHRHINXZYCBOBA-RXMQYKEDSA-N	170.164	0.738	0	50	ACAA	
Nc1cccc(C(=O)O)c1N	1420532	KKTUQAYCCLMNOA-UHFFFAOYSA-N	152.153	0.549	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1	4899686	CQYBNXGHMBNGCG-RNJXMRFFSA-N	169.224	0.992	0	50	ACAA	in-vivo
C1CNC[C@@H]([C@@H]2CCCN2)C1	5848511	QLTZNGNUWYPOSS-IUCAKERBSA-N	154.257	0.738	0	50	ACAA	
Cc1nc([C@@H]2CCCNC2)cc(=O)[nH]1	19093405	YTFIYVWETXWNCF-MRVPVSSYSA-N	193.250	0.545	0	50	ACAA	
N[C@@H]1CC(=O)Nc2ccccc2C1	21984906	SLOYJNVWCPTJLN-QMMMGPOBSA-N	176.219	0.899	0	50	ACAA	
C[C@H]1CCC[C@@H](CO)N1	33798844	ZIYHYFOCJMWAQY-BQBZGAKWSA-N	129.203	0.509	0	50	ACAA	
COC(=O)C[C@H](C)N1CCOCC1	34465131	ADWBNEMUIBKAJC-QMMMGPOBSA-N	187.239	0.270	0	50	ACAA	
COC(=O)C1(C)CC(O)C1	39087475	KFLCCZPFOPDGLN-UHFFFAOYSA-N	144.170	0.320	0	50	ACAA	
NC(=O)Cc1ccc(Cl)nc1	96028595	RMLYRHJEKCFPAL-UHFFFAOYSA-N	170.599	0.763	0	50	ACAA	
NC1C[C@@H]2CC[C@H](C1)O2	115703478	LTDXJGJQKVIVHB-DGUCWDHESA-N	127.187	0.655	0	50	ACAA	
COC(=O)[C@@H]1Cc2c[nH]nc2C1	217918121	HNHHQCSMWFPQSN-RXMQYKEDSA-N	166.180	0.298	0	50	ACAA	
O=C(O)c1nsnc1Cl	258552483	PLGQIVGJYCVJSX-UHFFFAOYSA-N	164.573	0.890	0	50	ACAA	
CN(C)[C@@H]1C[C@H]2CC[C@H]1CN2	601012397	FDQBJXSETGGZOY-DJLDLDEBSA-N	154.257	0.689	0	50	ACAA	
COCc1nocc1CN	1535639493	GDSOLGCETRAQJH-UHFFFAOYSA-N	142.158	0.280	0	50	ACAA	
O[C@@H]1CCCOC12CCOCC2	1772715674	MREVNMDSJIDBHA-MRVPVSSYSA-N	172.224	0.707	0	50	ACAA	
CNC(=O)c1ccc2[nH]c(=N)[nH]c2c1	1875349160	OPJHXPZVAZKFKM-UHFFFAOYSA-N	190.206	0.335	0	50	ACAA	
COC(=O)C[C@@H]1CN[C@@H](C)C1	2325886403	WBGOCSNIMFMTNP-NKWVEPMBSA-N	157.213	0.548	0	50	ACAA	
CC(C)C[C@H](N)CO	391149	VPSSPAXIFBTOHY-LURJTMIESA-N	117.192	0.352	0	50	ACAA	in-vitro
CC[C@H](CO)NC(=O)c1ccco1	1017070	ZXOGLYJDOSXQBE-SSDOTTSWSA-N	183.207	0.780	0	50	ACAA	in-vitro
CCCOC(=O)[C@@H](C)O	2527911	ILVGAIQLOCKNQA-RXMQYKEDSA-N	132.159	0.320	0	50	ACAA	
CCn1cc(N)cn1	2554028	HENLKZLWIDJRSC-UHFFFAOYSA-N	111.148	0.485	0	50	ACAA	in-vitro
O=C(O)c1ccc2oc(=O)[nH]c2c1	4999221	KHVGBYCMDLCIAF-UHFFFAOYSA-N	179.131	0.819	0	50	ACAA	in-vitro
Cn1nc(C(=O)O)cc1Cl	15022094	KXFLDFBYTWSMPV-UHFFFAOYSA-N	160.560	0.772	0	50	ACAA	in-vitro
Cc1nnc(CC(=O)O)o1	20216445	NMZOVEKBDTVUDI-UHFFFAOYSA-N	142.114	0.005	0	50	ACAA	in-vitro
CN1CCc2sc(N)nc2C1	39082682	ZYQDLARJCNEQHY-UHFFFAOYSA-N	169.253	0.713	0	50	ACAA	in-vitro
Nc1nc(C2CC2)no1	42384006	DSWVOJBJENHSDX-UHFFFAOYSA-N	125.131	0.529	0	50	ACAA	in-vitro
NCc1ncc(F)cc1F	44250304	LZJLIHLYNKCNQW-UHFFFAOYSA-N	144.124	0.819	0	50	ACAA	in-vitro
CC(C)[C@H]1CNCCO1	57935229	DNBOOEPFXFVICE-SSDOTTSWSA-N	129.203	0.631	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CNCCS1	90470900	VJRQGYGWAYZJHI-ZCFIWIBFSA-N	175.253	0.255	0	50	ACAA	
CCOC(=O)[C@@]1(CC)COCCN1	96024858	RSBDKXOBRNCNMQ-SECBINFHSA-N	187.239	0.318	0	50	ACAA	in-vitro
Nc1cccc2cncn12	98179705	QQSATNYMMQZPGR-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
CC(C)(C)n1ncc(C(=O)O)c1N	137316859	JHRWOZRHVYZOBZ-UHFFFAOYSA-N	183.211	0.919	0	50	ACAA	in-vitro
COC(=O)CC[C@@H]1CO1	138576335	XCRNWWBUCYZWRL-RXMQYKEDSA-N	130.143	0.338	0	50	ACAA	
COCC1(C(=O)O)CCNCC1	160587082	WAUZGQVUPPBDED-UHFFFAOYSA-N	173.212	0.087	0	50	ACAA	in-vitro
COC(=O)[C@H]1c2ccccc2C[C@@H]1O	211622193	JLOISLZLPYEDAM-UWVGGRQHSA-N	192.214	0.860	0	50	ACAA	
Cc1noc(CC2(N)CC2)n1	306959955	ANMCLSVCZDFXMA-UHFFFAOYSA-N	153.185	0.412	0	50	ACAA	
N[C@@]12CCC[C@@H](C1)OC2	1536221900	SFMAUUPUQTZBRK-BQBZGAKWSA-N	127.187	0.657	0	50	ACAA	
CC(=O)Nc1ccc(C(=O)O)cn1	334037	RXSLHYTZMIUANX-UHFFFAOYSA-N	180.163	0.738	0	50	ACAA	in-vitro
CSc1ncc(O)cn1	392495	VVTBLRLLKIDVKB-UHFFFAOYSA-N	142.183	0.904	0	50	ACAA	in-vitro
O=c1occcc1O	1433173	LIPRKYKMVQPYPG-UHFFFAOYSA-N	112.084	0.345	0	50	ACAA	endogenous,in-man
Cn1nnc2cc(N)ccc21	1734074	QSESSKWYDOHYAW-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	in-vitro
OCCCCCCC[C@H](O)CO	2386047	CUUVVDHSUIKLPH-VIFPVBQESA-N	176.256	0.673	0	50	ACAA	in-vitro
Cc1cc(C)n(C[C@H](C)N)n1	2537939	FODFRQFRJYJPSO-LURJTMIESA-N	153.229	0.847	0	50	ACAA	in-vitro
N[C@@H]1CCCCC1=O	5839970	KMLPEYHLAKSCGX-RXMQYKEDSA-N	113.160	0.457	0	50	ACAA	in-vitro
Cc1nc(CO)cs1	8614807	KRCIFTBSQKDYMH-UHFFFAOYSA-N	129.184	0.944	0	50	ACAA	in-vitro
CC[C@@H](C)N1C[C@@H](C(N)=O)CC1=O	12404669	LEKCWODOYZKEOP-RQJHMYQMSA-N	184.239	0.119	0	50	ACAA	in-vitro
O=c1ccc(O)nn1-c1ccccc1	13396335	KJEBAQNNTMWJJI-UHFFFAOYSA-N	188.186	0.938	0	50	ACAA	in-vitro
Nc1cc(N2CCCCC2)nc(N)n1	13543041	IPFIEHIRBSTAKA-UHFFFAOYSA-N	193.254	0.631	0	50	ACAA	in-vitro
CNC[C@@H]1CC(=O)N(C2CCCC2)C1	15635491	HZBAEZTWEGMIPQ-VIFPVBQESA-N	196.294	0.997	0	50	ACAA	
Cc1ncc2c(n1)CNC2	18531882	RAAFDHOWTMRUEA-UHFFFAOYSA-N	135.170	0.388	0	50	ACAA	
CC(C)[C@@H](CN)N1CCOCC1	22921480	KUZCEYDTUIJKLG-SECBINFHSA-N	172.272	0.302	0	50	ACAA	in-vitro
Cc1c[nH]nc1N	35655479	KIHDRFDQWVMKES-UHFFFAOYSA-N	97.121	0.300	0	50	ACAA	in-vitro
Oc1cnc2c(c1)OCCO2	66054339	SKESGGPLKXRSFG-UHFFFAOYSA-N	153.137	0.558	0	50	ACAA	in-vitro
COc1cc(O)c(OC)c(OC)n1	78494409	HGIKKUWKZCDXLQ-UHFFFAOYSA-N	185.179	0.813	0	50	ACAA	in-vitro
O[C@@H]1CCOC[C@@H]1F	84239467	MSXRZCAECMOKSR-CRCLSJGQSA-N	120.123	0.106	0	50	ACAA	in-vitro
CC(C)c1noc([C@H]2C[C@H](O)CN2)n1	163670291	UHVLXRZCDLJRHO-NKWVEPMBSA-N	197.238	0.588	0	50	ACAA	
CC(C)C(=O)CS(=O)(=O)N(C)C	225472302	GCTPFDCFESNIQW-UHFFFAOYSA-N	193.268	0.103	0	50	ACAA	in-vitro
O=C1[C@H]2OC[C@@H](O2)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	245236944	WWJUWUYPLQLOEI-VTCYPYTCSA-N	192.214	0.749	0	50	ACAA	
CC(C)(O)[C@@H](N)c1cncnc1	958528504	PEZNHACEIGJIPA-ZETCQYMHSA-N	167.212	0.247	0	50	ACAA	
COC(=O)[C@@]1(CF)CCNC1	1535543606	FMMWRAHOXZPUBE-SSDOTTSWSA-N	161.176	0.109	0	50	ACAA	
O=C1CC(=O)N2C=CC=CC2=N1	62265	QPMFOBIBWGLUKY-UHFFFAOYSA-N	162.148	0.227	0	50	ACAA	
Cc1ccc(S(=O)(=O)NN)cc1	154720	ICGLPKIVTVWCFT-UHFFFAOYSA-N	186.236	0.147	0	50	ACAA	in-vitro
O=C(O)c1cncnc1	1494997	IIVUJUOJERNGQX-UHFFFAOYSA-N	124.099	0.175	0	50	ACAA	in-vitro
COC(=O)CCCC(OC)OC	2557042	YOFAONQHOIRLCQ-UHFFFAOYSA-N	176.212	0.949	0	50	ACAA	
CC1(C)C(=O)C[C@H]1C(=O)O	5049396	MGZMYBGVLXPPOG-BYPYZUCNSA-N	142.154	0.686	0	50	ACAA	in-vitro
C[C@@H](N)Cc1ccccn1	11570828	OKWKKGILOAMUGL-SSDOTTSWSA-N	136.198	0.971	0	50	ACAA	in-vitro
Oc1nc2ncccc2o1	14989119	OVLXOTUWFLHWQT-UHFFFAOYSA-N	136.110	0.928	0	50	ACAA	in-vitro
O=c1[nH]cnc2c1CCCC2	16855232	VLGSBIJEQBQFCJ-UHFFFAOYSA-N	150.181	0.649	0	50	ACAA	in-vitro
Cc1cnccc1NN	19089984	ZRQKPOSFUIQAPH-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
C[C@H](C1CC1)N1CCNCC1	22581861	AXJIJAULSKAVAR-MRVPVSSYSA-N	154.257	0.690	0	50	ACAA	in-vitro
CCOCC12COCN1COC2	30836207	IDQMTLBKKMOHQY-UHFFFAOYSA-N	173.212	0.039	0	50	ACAA	
CC(=O)c1c[nH]ccc1=O	39068791	SQMXUZSEOQCHCH-UHFFFAOYSA-N	137.138	0.578	0	50	ACAA	
Nc1nc(Cl)cc2nncn12	66324424	UQNMBTMDTZKFKO-UHFFFAOYSA-N	169.575	0.360	0	50	ACAA	in-vitro
OCc1cnccc1F	88189817	SZYBZNUPRFGFPP-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	
COC(=O)c1n[nH]c2cccnc12	89219807	OWIHNHBYZCKVCP-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)[C@H](O)C[C@H]1O	100696441	WGXSWJYIAWIGBQ-ULAWRXDQSA-N	144.214	0.774	0	50	ACAA	
N[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	104828900	FCYFJGGJCJDCPB-AXMZGBSTSA-N	153.181	0.220	0	50	ACAA	
O[C@H]1CCNCC[C@@H]1F	110915938	TZQHBKPSQPSMGM-WDSKDSINSA-N	133.166	0.069	0	50	ACAA	
N[C@@H]1CC[C@H](C(F)(F)F)NC1	141179561	DTYKPJTZKOJUHO-RFZPGFLSSA-N	168.162	0.628	0	50	ACAA	
CNC(=O)C1(OC)CCC1	141782402	FOKPJDQHFJAQDQ-UHFFFAOYSA-N	143.186	0.302	0	50	ACAA	
C[C@@H]1NC(=O)[C@@H](C)[C@@H]1C	147703577	SOPHRCJZGNBNCM-ZLUOBGJFSA-N	127.187	0.777	0	50	ACAA	
CC1(C)C[C@@H](CC(=O)O)CN1	221171540	FDPNRYKTLPAQJW-ZCFIWIBFSA-N	157.213	0.849	0	50	ACAA	
C[C@]12[C@H]3C=C[C@H](C=C[C@H]31)S2(=O)=O	253597074	ZSGOZKAWRKMKDJ-SPJNRGJMSA-N	182.244	0.914	0	50	ACAA	
N[C@H](C1CC1)C1(O)C[C@@H]2CC[C@H](C1)N2	958528280	PQRLPLMHYVJEET-GZBOUJLJSA-N	196.294	0.369	0	50	ACAA	
COC(=O)c1cocc1C(=O)OC	155267	SEVRCIAIDGNMFY-UHFFFAOYSA-N	184.147	0.853	0	50	ACAA	
COc1ccc(CC(N)=O)cc1OC	300830	CUWOZWFDSYIYHL-UHFFFAOYSA-N	195.218	0.732	0	50	ACAA	in-vitro
NC1(CO)CCCCC1	1561940	VDPLLINNMXFNQX-UHFFFAOYSA-N	129.203	0.640	0	50	ACAA	in-vitro
O=c1[nH]c2ccc(O)cc2o1	1608403	XIYXDPMPFOQCFW-UHFFFAOYSA-N	151.121	0.827	0	50	ACAA	in-vitro
CCN(CC)C(=O)[C@H](C)O	1698675	QEDKUQXNXOLGMP-LURJTMIESA-N	145.202	0.236	0	50	ACAA	
OCCN(CCO)C[C@@H]1CC=CCC1	2489878	HGUDHCKQWSFJIO-LLVKDONJSA-N	199.294	0.629	0	50	ACAA	
O=C1CS(=O)(=O)Oc2ccccc21	2569704	LWRIFZQUNPLIMF-UHFFFAOYSA-N	198.199	0.592	0	50	ACAA	in-vitro
Cc1ccc(S(N)(=O)=O)cc1N	4202297	HCZDHXMDYWZPPN-UHFFFAOYSA-N	186.236	0.225	0	50	ACAA	in-vitro
COCC(C)(C)CO	5356784	BEQOBRGLAAGQDU-UHFFFAOYSA-N	118.176	0.651	0	50	ACAA	in-vitro
C[C@@H]1C[C@H]1CO	6031530	SHEINYPABNPRPM-UHNVWZDZSA-N	86.134	0.635	0	50	ACAA	in-vitro
Cc1c(Cl)[nH]c(=O)[nH]c1=O	25495009	HOCVPMXPWHBCSK-UHFFFAOYSA-N	160.560	0.025	0	50	ACAA	
O=C1CCC[C@H]1Cn1cncn1	34276895	GPRWMSVIDJJDLK-ZETCQYMHSA-N	165.196	0.647	0	50	ACAA	
N[C@H]1CC1(F)F	35598502	ZZZWPZNCTRVYMD-REOHCLBHSA-N	93.076	0.353	0	50	ACAA	in-vitro
O=c1[nH]c2cccc(F)c2[nH]1	45238565	VVYKWGJCWMEJHV-UHFFFAOYSA-N	152.128	0.995	0	50	ACAA	in-vitro
Cc1ccn2c(N)nnc2n1	66323473	FUICAGGXPFXELW-UHFFFAOYSA-N	149.157	0.015	0	50	ACAA	in-vitro
CC(C)(C(=O)O)S(=O)(=O)C1CC1	166570657	SJZBDENKOGOQAH-UHFFFAOYSA-N	192.236	0.427	0	50	ACAA	in-vitro
CCc1n[nH]c(N)c1C(=O)OC	259614097	FEQJMXRCMTUNOJ-UHFFFAOYSA-N	169.184	0.341	0	50	ACAA	
CCOC(=O)[C@]1(CN)CCCOC1	261275752	RIQWMYAACFWKGJ-VIFPVBQESA-N	187.239	0.305	0	50	ACAA	in-vitro
CCC1(CNC(=O)C2CC2)COC1	393994464	OGKMPWDPCZOTBB-UHFFFAOYSA-N	183.251	0.939	0	50	ACAA	
C=CC(=O)N[C@H]1CO[C@H](C)C1	402234515	VZIMORNZQBLLAL-RNFRBKRXSA-N	155.197	0.466	0	50	ACAA	
C[C@@H]1CCC(F)(F)C(=O)N1	685944373	WVMVYOZWXBWHGN-SCSAIBSYSA-N	149.140	0.920	0	50	ACAA	
CC12CC(CN)(CO1)C2	719336252	RGYYYSXDSXEOKX-UHFFFAOYSA-N	127.187	0.514	0	50	ACAA	
CC[C@H](N)[C@]1(O)CCCSC1	958528724	SLQRHUVFNBMBHV-YUMQZZPRSA-N	175.297	0.982	0	50	ACAA	
N[C@H]1C[C@@H](Cn2ccnn2)C1	1536220124	OEURBUBEWIXBKU-KNVOCYPGSA-N	152.201	0.015	0	50	ACAA	
N[C@H]1C[C@H]2CO[C@H](C3CC3)CN2C1	1800412449	ZUFVOLHONABSTA-GUBZILKMSA-N	182.267	0.197	0	50	ACAA	
NCCCc1cc(C(=O)O)no1	1857781126	NCTNUWRPEZWQCK-UHFFFAOYSA-N	170.168	0.264	0	50	ACAA	
CCOC(C)=O	895412	XEKOWRVHYACXOJ-UHFFFAOYSA-N	88.106	0.569	0	50	ACAA	endogenous,in-man
C[C@@H](CO)CC[C@@](C)(O)CO	1631199	ZLCKVFFTASJQTA-HTQZYQBOSA-N	162.229	0.138	0	50	ACAA	
NC(=O)C1=Cc2ccccc2OC1	2023861	UVEVMKODWDQIAN-UHFFFAOYSA-N	175.187	0.948	0	50	ACAA	
CCO[C@@H](O)C(F)(F)F	2040616	KLXJPQNHFFMLIG-GSVOUGTGSA-N	144.092	0.904	0	50	ACAA	in-vitro
CCN1CCC(O)CC1	2567875	AHOJTPZHHMJMCW-UHFFFAOYSA-N	129.203	0.463	0	50	ACAA	in-vitro
Cc1cc(N)nc(N)c1	2582068	HUQGLWLBOCSVMD-UHFFFAOYSA-N	123.159	0.554	0	50	ACAA	in-vitro
C[C@H](N)c1ccon1	4299072	UDFNSNRUEHXXNW-BYPYZUCNSA-N	112.132	0.694	0	50	ACAA	in-vitro
CN1CCCC[C@H]1CC(=O)O	4384410	IGBQBRPEHILFLU-ZETCQYMHSA-N	157.213	0.945	0	50	ACAA	in-vitro
O=C(CO)N1CCCCCC1	11638851	WLAFVVDXJLJATJ-UHFFFAOYSA-N	157.213	0.381	0	50	ACAA	in-vitro
COc1cc(C=O)c(O)cc1O	16194805	ZFZAFNQYRZGWNK-UHFFFAOYSA-N	168.148	0.919	0	50	ACAA	in-vitro
CCOC(=O)CNC[C@@H]1CCCO1	20055721	OHJSXMVSFDTZAT-QMMMGPOBSA-N	187.239	0.318	0	50	ACAA	in-vitro
Cc1cnc(CNC[C@@H](C)O)s1	22862424	REXJGWBGXZDNSH-ZCFIWIBFSA-N	186.280	0.922	0	50	ACAA	
Cn1ncc2c(Cl)nc(N)nc21	66322905	LSZNUJWHYLMPRG-UHFFFAOYSA-N	183.602	0.599	0	50	ACAA	in-vitro
CCOC(=O)c1cnc2cnccn12	95698601	SQLWTMXBSLVISZ-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
C[C@@]1(O)C[C@H]2C=C[C@H]1CC2=O	101053542	IUZSAIYLGRLJCW-BKPPORCPSA-N	152.193	0.903	0	50	ACAA	
C[C@@H]1CCO[C@H](C)CN1	133853566	DAPGSXNRQPHDAL-RNFRBKRXSA-N	129.203	0.773	0	50	ACAA	
N[C@]1(C(=O)O)CCC[C@H]2C[C@H]21	238855118	QNXAZDGQFJIRLB-SHYZEUOFSA-N	155.197	0.589	0	50	ACAA	
COC(=O)[C@]12[C@H]3[C@@H]4[C@@H]5C(=O)[C@H]3[C@H]1[C@H]5[C@H]42	247841683	OFERGRUSLLQMDR-ZBSKBFFJSA-N	190.198	0.096	0	50	ACAA	
Cc1n[nH]cc1-c1cnc(N)nc1	725271220	AGOOWIFJVWUHBU-UHFFFAOYSA-N	175.195	0.757	0	50	ACAA	
COC(=O)[C@H]1C[N@]1Cc1cccnc1	1857666567	QPAZTECHRLWDHV-SKDRFNHKSA-N	192.218	0.439	0	50	ACAA	
CC1(C)C[C@](C)(C(=O)O)CN1	1857782096	NVUBLNFXIPPHEV-QMMMGPOBSA-N	157.213	0.849	0	50	ACAA	
COC(=O)COc1ccc(CO)cc1	59946	KHUZRBIZTBWIIR-UHFFFAOYSA-N	196.202	0.731	0	50	ACAA	
NC(=O)C[C@@H]1NC(=O)c2ccccc21	3995742	AJEGLPHDCIMJPT-QMMMGPOBSA-N	190.202	0.347	0	50	ACAA	
O=C(NC1CC1)C(F)(F)F	5382452	JTJCUEJOVGHRAU-UHFFFAOYSA-N	153.103	0.827	0	50	ACAA	in-vitro
CCOC(=O)C(=O)NCC(C)C	5592097	JODSSURYJLEFOI-UHFFFAOYSA-N	173.212	0.322	0	50	ACAA	
Cc1cncc(N)n1	16124478	UAOOJJPSCLNTOP-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
CCc1nnc2cnccn12	24550879	FWGLTJTVQUURRX-UHFFFAOYSA-N	148.169	0.687	0	50	ACAA	
COc1ccc(N)c(C(N)=O)c1	36075373	NWZIAOBMRQYTTD-UHFFFAOYSA-N	166.180	0.376	0	50	ACAA	in-vitro
C1=CN2C=NNC2=CN=C1	39078109	MIBXSOAJXOSVRS-UHFFFAOYSA-N	134.142	0.232	0	50	ACAA	
O=c1cc2ccccn2[nH]1	39201193	WZCJFNVSGQSWLF-UHFFFAOYSA-N	134.138	0.628	0	50	ACAA	in-vitro
Cc1ncc(C(=O)O)n1C	40448696	GHSZJLADCHKTGG-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	in-vitro
Cc1cncnc1N1CCC[C@@H](O)C1	40449721	HAJVWQAWPRPGCM-SECBINFHSA-N	193.250	0.746	0	50	ACAA	
Cc1ccn2c(C(=O)O)nnc2n1	54957036	OKHCRVRHLQRYGZ-UHFFFAOYSA-N	178.151	0.131	0	50	ACAA	in-vitro
COC(=O)c1cnc2c(c1)OCCO2	66054365	QVOOFWUQUIZYAS-UHFFFAOYSA-N	195.174	0.639	0	50	ACAA	in-vitro
CN(C)[C@H]1CC[C@H](O)CC1	100005493	STNVXNYQNKDYBT-OCAPTIKFSA-N	143.230	0.852	0	50	ACAA	
CNCc1c[nH]c(C)c(OC)c1=O	137048619	SMLJGBJJUOOBCT-UHFFFAOYSA-N	182.223	0.411	0	50	ACAA	
Oc1ccnc2c1CNC2	140706980	AAVDGYGIVMGCDZ-UHFFFAOYSA-N	136.154	0.390	0	50	ACAA	
CN[C@H]1CCN(C(=O)OC(C)C)C1	150126828	VYJKGRHBRIKLMJ-QMMMGPOBSA-N	186.255	0.825	0	50	ACAA	in-vitro
CC1(C)COCC[C@H]1O	575436272	CQJFCJPBJHSCFI-ZCFIWIBFSA-N	130.187	0.794	0	50	ACAA	
CC(C)C[C@H](N)C1(O)COC1	575624103	GNKGNQHUDNYECL-ZETCQYMHSA-N	159.229	0.121	0	50	ACAA	
OCc1cn2ncccc2n1	601204334	ZTPKMMUXEZDXBA-UHFFFAOYSA-N	149.153	0.222	0	50	ACAA	
COC(=O)C1([C@@]2(O)CCNC2)CCC1	725343638	ZWEHSFLUDXMQCP-SNVBAGLBSA-N	199.250	0.054	0	50	ACAA	
F[C@]12CC[C@@H]1CNC2	1083803678	MUTADNJOTHJWLX-RITPCOANSA-N	115.151	0.708	0	50	ACAA	
C=CS(C)(=O)=O	1604628	WUIJTQZXUURFQU-UHFFFAOYSA-N	106.146	0.175	0	50	ACAA	
CC(C)(C)Cc1n[nH]c(N)n1	3723219	NTBRNFIJXCWKOY-UHFFFAOYSA-N	154.217	0.976	0	50	ACAA	in-vitro
Cc1cccnc1CN	4202958	QNLAYSBIWHHNIT-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCOC1=O	5650671	JVRMSXLSEPWFIT-RXMQYKEDSA-N	158.153	0.113	0	50	ACAA	
CCOCCNC	14628659	QWEJWXUAXUMVFU-UHFFFAOYSA-N	103.165	0.242	0	50	ACAA	
CC(=O)Nc1cccc(N)n1	19117698	CCVCJYWIEHEXOR-UHFFFAOYSA-N	151.169	0.622	0	50	ACAA	in-vitro
C[C@@H](CO)NC(=O)Cc1ccccc1	19781228	CTTMWKWOBDZOJW-VIFPVBQESA-N	193.246	0.726	0	50	ACAA	
COC(=O)CNC1CCCC1	19885218	VZKNHSCVKNDVHG-UHFFFAOYSA-N	157.213	0.692	0	50	ACAA	in-vitro
O=C(O)Cc1ccncn1	20417426	INKXJLOOBMPRMB-UHFFFAOYSA-N	138.126	0.104	0	50	ACAA	in-vitro
CN1CCCC[C@H]1CN	32445551	PPUMJZMVFCLQBI-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
CCOC(=O)C[C@@H](C)NC	34925151	BCDWUXYUMDIPLB-ZCFIWIBFSA-N	145.202	0.548	0	50	ACAA	in-vitro
O=c1[nH]nc2n1-c1ccccc1OC2	39650985	LXJNNHYVXIBGJI-UHFFFAOYSA-N	189.174	0.453	0	50	ACAA	
Cc1cc(N)cc2c1OCC(=O)N2	42383662	DHVWELQEBVAAJQ-UHFFFAOYSA-N	178.191	0.908	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCCOC1=O	43199066	DWCVWNCZNNRCKZ-LURJTMIESA-N	172.180	0.503	0	50	ACAA	
COCn1cnc(Cl)n1	96032086	IJUMWERNHPPLGT-UHFFFAOYSA-N	147.565	0.535	0	50	ACAA	in-vitro
O[C@@H]1CNCC2(CC2)C1	202681092	PZVHOYQWDXQPIB-LURJTMIESA-N	127.187	0.121	0	50	ACAA	
COC(=O)/C=C(\N)C1CCC1	222573489	MRUZJIPRDLAZTO-ALCCZGGFSA-N	155.197	0.802	0	50	ACAA	
Cn1cnc(CNCC2CC2)c1	236129970	GWHCHXZOFDWSRP-UHFFFAOYSA-N	165.240	0.920	0	50	ACAA	
C[C@@H]1CC[C@@H](C(=O)O)C[C@H]1N	306399979	KUPBCZPXBMTAOQ-FSDSQADBSA-N	157.213	0.835	0	50	ACAA	in-vitro
C[C@@H]1CC[C@@H](C(=O)O)N[C@@H]1C	307112420	PPMABERJXVCMJH-QYNIQEEDSA-N	157.213	0.848	0	50	ACAA	
COCC(=O)c1ccc(O)cc1O	157846	LEBDSTPTUMQDQU-UHFFFAOYSA-N	182.175	0.927	0	50	ACAA	
Cn1cc(Br)c(C=O)n1	163212	KGIYMMPLYIITLL-UHFFFAOYSA-N	189.012	0.995	0	50	ACAA	in-vitro
CC[n+]1csc(CCO)c1C	404660	NFDLWKHZVUNLME-UHFFFAOYSA-N	172.273	0.899	0	50	ACAA	in-vitro
Nc1ccc(S(=O)(=O)O)cc1	1530397	HVBSAKJJOYLTQU-UHFFFAOYSA-N	173.193	0.516	0	50	ACAA	biogenic,in-man
COC(=O)N1CCCC1	1661117	UWHWNFVVODLFIQ-UHFFFAOYSA-N	129.159	0.849	0	50	ACAA	in-vitro
NCCC1CCOCC1	2577848	BZMADPOGYCRPAI-UHFFFAOYSA-N	129.203	0.762	0	50	ACAA	in-vitro
NC[C@H](O)c1ccc2c(c1)OCCO2	4601729	PNXFUGHWZSOHMC-QMMMGPOBSA-N	195.218	0.450	0	50	ACAA	in-vitro
COc1cc(CO)cc2c1OCO2	8727726	JASXSSFBMBHXIS-UHFFFAOYSA-N	182.175	0.916	0	50	ACAA	
CC(C)N1CC[C@H](CO)C1	11892475	AAHDGWGNYJVYMG-QMMMGPOBSA-N	143.230	0.709	0	50	ACAA	in-vitro
NC(=O)c1cc(Br)c[nH]1	13379815	ZDOSNCDGCSOFIE-UHFFFAOYSA-N	189.012	0.876	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)c(C(=O)O)c1	14985552	XIGSLVIYSSSYNA-UHFFFAOYSA-N	195.174	0.754	0	50	ACAA	in-vitro
CNCc1ncc(C)[nH]1	19093456	VWPUDWHRYBWJRG-UHFFFAOYSA-N	125.175	0.438	0	50	ACAA	
CCOC(=O)[C@H](C)N1CCOCC1	19797625	MYHDUJKDRGLQBN-QMMMGPOBSA-N	187.239	0.270	0	50	ACAA	in-vitro
COC(=O)[C@@H](C(C)=O)C(=O)C(C)C	33369297	UGFKWOCXKADXIP-ZETCQYMHSA-N	186.207	0.590	0	50	ACAA	
Cn1cc2c(n1)CCNC2	34764688	PXFVJRYQSXKFJX-UHFFFAOYSA-N	137.186	0.066	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C[C@@H]1C	35100092	KHHQNCNOFKTABM-CRCLSJGQSA-N	114.144	0.815	0	50	ACAA	in-vitro
O=C1CC2(N1)C1C=CC2C=C1	45070280	TWXSAPNCUZVESP-UHFFFAOYSA-N	147.177	0.617	0	50	ACAA	
CN1C[C@@]2(CCCNCC2)OC1=O	67425256	JRXNPMMTBWQQMF-VIFPVBQESA-N	184.239	0.581	0	50	ACAA	in-vitro
N[C@@H](CN1CCOCC1)C1CC1	68893449	QVTRIXCQUMHEDH-VIFPVBQESA-N	170.256	0.056	0	50	ACAA	
Cc1nonc1CN[C@H]1CCCOC1	69795260	TZRJVZDADQJYBF-QMMMGPOBSA-N	197.238	0.647	0	50	ACAA	
COc1ccc([C@@H]2CNCCN2)cc1	95067851	INKLSJITWMAFRT-NSHDSACASA-N	192.262	0.929	0	50	ACAA	in-vitro
COc1nc(C(C)=O)ncc1F	95836377	NNCISZCPOKGYDS-UHFFFAOYSA-N	170.143	0.827	0	50	ACAA	
COC(=O)C12C3[C@H]4C5C(=O)C([C@H]41)[C@@H]2[C@H]53	104280707	OFERGRUSLLQMDR-KTXSSMFPSA-N	190.198	0.096	0	50	ACAA	
CN(C)[C@@H](C(=O)O)c1cscn1	126720704	JWRTXRBABLLRJO-ZCFIWIBFSA-N	186.236	0.830	0	50	ACAA	
C[C@@H](C(=O)O)[C@H]1CCC(=O)N1C	213860066	IBOSQAKVRCLCMJ-PHDIDXHHSA-N	171.196	0.328	0	50	ACAA	
NC[C@@H](CC(=O)O)C(F)F	225413221	DKICLHIPRMMYGM-GSVOUGTGSA-N	153.128	0.301	0	50	ACAA	in-vitro
O=C1[C@@H]2[C@@H](C(=O)[C@@H]3O[C@H]13)[C@H]1C=C[C@H]2C1	239030631	CDIVHOHRKOWDBQ-WADLWDLXSA-N	190.198	0.344	0	50	ACAA	
CO[C@@H]1CCN(C(=O)CSC)C1	335584094	GWYCWGPSFNXSNJ-SSDOTTSWSA-N	189.280	0.597	0	50	ACAA	
CC1(C)C=C[C@H](N[C@@H]2COC[C@H]2O)C1	1615057367	SHOUWLUNMKCNNI-IVZWLZJFSA-N	197.278	0.690	0	50	ACAA	
O=C1NC(=S)CS1	1469722	XTSVDOIDJDJMDS-UHFFFAOYSA-N	133.197	0.770	0	50	ACAA	
O=Cc1ccc(S(=O)(=O)O)cc1	1530536	XSAOGXMGZVFIIE-UHFFFAOYSA-N	186.188	0.746	0	50	ACAA	in-vitro
O=c1[nH]cc(-c2ccccc2)c(=O)[nH]1	1728786	UIKIQOAXFYAWPW-UHFFFAOYSA-N	188.186	0.730	0	50	ACAA	biogenic
Nc1ccc(C(=O)O)nc1	2584046	WDJARUKOMOGTHA-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
C[C@@H]1CN(c2ccccn2)CCN1	4204036	JOONLELIXITVDH-SECBINFHSA-N	177.251	0.880	0	50	ACAA	
COC(=O)[C@@H](C)CN1CCCC1	6020731	CKYVYVAZNCMKAO-QMMMGPOBSA-N	171.240	0.891	0	50	ACAA	
CC(C)(C)OC(=O)NCC(N)=S	12370901	AGBIUUFZUPNDTM-UHFFFAOYSA-N	190.268	0.797	0	50	ACAA	
C[C@@H](N)CCN1CCOCC1	12383411	GWAZLPJZKQFTRM-MRVPVSSYSA-N	158.245	0.056	0	50	ACAA	in-vitro
Oc1nc(O)c2cc[nH]c2n1	13516897	HASUWNAFLUMMFI-UHFFFAOYSA-N	151.125	0.369	0	50	ACAA	in-vitro
Cc1c[nH]c(=O)cn1	16955422	MJJNWPBBFIRYCW-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	
NC[C@]1(O)CCOc2ccccc21	20398360	LJIMCZDPGHYLKP-SNVBAGLBSA-N	179.219	0.615	0	50	ACAA	
CCC1=NO[C@H](C(=O)O)C1	21953061	SSLVFWYSBQXENA-YFKPBYRVSA-N	143.142	0.626	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCc2nccn2C1	34413930	CGQWLRYEFCJWMN-ZETCQYMHSA-N	180.207	0.619	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](CC)N(C)C	34924965	UEVIBTFAJWWRKS-SSDOTTSWSA-N	159.229	0.890	0	50	ACAA	
CSc1ncc(CO)cn1	35322961	ZEIJWLQVULZDCE-UHFFFAOYSA-N	156.210	0.691	0	50	ACAA	
FC1(F)CCN(C2CNC2)C1	72267094	XHHYGYVKHQAJTJ-UHFFFAOYSA-N	162.183	0.299	0	50	ACAA	
CO[C@@H]1C[C@@H](O)C1(C)C	85508501	KPEQWKNUQXHLHA-PHDIDXHHSA-N	130.187	0.792	0	50	ACAA	
COC(=O)c1sc(CO)nc1C	125155951	DUMGEYJJANRQNA-UHFFFAOYSA-N	187.220	0.730	0	50	ACAA	
Cc1cc(=O)n2[nH]c(=S)nc2[nH]1	138762928	RAVIAPJFRJKKSL-UHFFFAOYSA-N	182.208	0.389	0	50	ACAA	
CCCC(=O)NCc1cccnn1	144385448	RRKWOZSHWBTRPK-UHFFFAOYSA-N	179.223	0.893	0	50	ACAA	
NC(=O)c1ncnc2ccsc12	145513415	XZABMAYYRSLKKT-UHFFFAOYSA-N	179.204	0.790	0	50	ACAA	
N[C@H]1CCC[C@@H](CO)CC1	215024303	XAFJXJQBPYHUDY-SFYZADRCSA-N	143.230	0.886	0	50	ACAA	
N[C@@H]1CCC[C@@H]2OCC[C@H]21	216453147	RPBKHWWRNPJZLF-RNJXMRFFSA-N	141.214	0.903	0	50	ACAA	in-vitro
C[C@@H]1NC[C@H]1F	307065740	UXEHOOOMCCXWNZ-IUYQGCFVSA-N	89.113	0.316	0	50	ACAA	
CC[C@H]1NCC[C@H]1N1CCOCC1	575548273	CLLNYPFUSOTJHW-NXEZZACHSA-N	184.283	0.459	0	50	ACAA	
CC[C@H](N)C1(O)CCN(C)CC1	958528457	SSKVUYDZHUSOPX-QMMMGPOBSA-N	172.272	0.180	0	50	ACAA	
C=CC(=O)N1CCN(C2CC2)C(=O)C1	1335287865	SZXNNPOZOPBHPR-UHFFFAOYSA-N	194.234	0.006	0	50	ACAA	
OC1CCC2(CC1)CNCCO2	1857779952	HVPXYMYPIWIGKX-UHFFFAOYSA-N	171.240	0.280	0	50	ACAA	
CCOC(=O)[C@@H]1CCCN(C)C1	155206	VFJJNMLPRDRTCO-MRVPVSSYSA-N	171.240	0.891	0	50	ACAA	biogenic,in-vitro
NCc1ccccc1N	389679	GVOYKJPMUUJXBS-UHFFFAOYSA-N	122.171	0.728	0	50	ACAA	in-vitro
C[C@H]1C=C[C@@H](C)N1	2140986	TXQDHQBSNAJSHQ-OLQVQODUSA-N	97.161	0.923	0	50	ACAA	in-vitro
Oc1c[n+](-c2ccccc2F)no1	4542232	VSCOQPNPCSTWBZ-UHFFFAOYSA-O	181.146	0.796	0	50	ACAA	
COc1ccc2[nH]c(=O)c(=O)[nH]c2c1	17995150	CHTYMWBYHAIEOF-UHFFFAOYSA-N	192.174	0.225	0	50	ACAA	in-vitro
Cc1cccc(CNN)c1	19171864	LRDZBVAFUXSPGH-UHFFFAOYSA-N	136.198	0.958	0	50	ACAA	in-vitro
NC(=O)Cc1cccc(F)c1	19934846	JZILDWCYKQFLGV-UHFFFAOYSA-N	153.156	0.854	0	50	ACAA	
CCOC(=O)c1cnc(N)cn1	23528987	BLPDHDYKCBRILY-UHFFFAOYSA-N	167.168	0.236	0	50	ACAA	in-vitro
COC(=O)c1c(C)n[nH]c1N	34164909	CXAHIUONPHHSTL-UHFFFAOYSA-N	155.157	0.087	0	50	ACAA	in-vitro
OCC12CCCN1CCC2	98209897	AHPVHEAQLFAZOC-UHFFFAOYSA-N	141.214	0.607	0	50	ACAA	
CCC[C@H](N)[C@]1(O)CCN(C)C1	958528690	SBZFDUYVZPSYGI-IUCAKERBSA-N	172.272	0.180	0	50	ACAA	
C[C@@H]1NC(=O)[C@H](C2CCCC2)NC1=O	1875290171	CEYFXHVPJMFNAS-XPUUQOCRSA-N	196.250	0.180	0	50	ACAA	
N[C@@H](C(=O)O)[C@@H](O)c1ccccc1	34163	VHVGNTVUSQUXPS-SFYZADRCSA-N	181.191	0.132	0	50	ACAA	biogenic,in-vitro
O=C(O)c1ccoc1	158556	IHCCAYCGZOLTEU-UHFFFAOYSA-N	112.084	0.978	0	50	ACAA	endogenous,in-man
NC(=O)c1ccsc1	2548216	DAUYIKBTMNZABP-UHFFFAOYSA-N	127.168	0.847	0	50	ACAA	in-vitro
OCc1nccs1	4277257	JNHDLNXNYPLBMJ-UHFFFAOYSA-N	115.157	0.635	0	50	ACAA	in-vitro
CCCOCCO	4283944	YEYKMVJDLWJFOA-UHFFFAOYSA-N	104.149	0.405	0	50	ACAA	
CCOc1nccc(=O)[nH]1	5285461	CAMDHKGJRSRSJR-UHFFFAOYSA-N	140.142	0.169	0	50	ACAA	
NC(=S)SCCC(=O)O	5410890	WIJJWWIBCIACQL-UHFFFAOYSA-N	165.239	0.438	0	50	ACAA	in-vitro
Cc1cc(C(=O)NCCN(C)C)no1	7871595	KOJLAWJGLNTWHG-UHFFFAOYSA-N	197.238	0.274	0	50	ACAA	
NC[C@H]1CCCN(C(=O)C2CC2)C1	12343445	HABOPQWLLMHQMP-MRVPVSSYSA-N	182.267	0.594	0	50	ACAA	in-vitro
Nc1c(C=O)cccc1C(=O)O	12648485	VENQUFMWOGHOCF-UHFFFAOYSA-N	165.148	0.780	0	50	ACAA	in-vitro
Cn1ccnc1[C@@H](O)C1CCNCC1	14807853	BJMLIKMTFQKDFH-VIFPVBQESA-N	195.266	0.453	0	50	ACAA	
Cc1nc(=O)[nH]c(C)c1CCC(=O)O	19091576	ONPLCUHLIAMYCI-UHFFFAOYSA-N	196.206	0.404	0	50	ACAA	in-vitro
C[C@H]1CNC[C@H](C)N1C1CC1	19801201	CXULSVFOEQUSKU-YUMQZZPRSA-N	154.257	0.831	0	50	ACAA	
CCSCC(=O)OC	20297784	HYUFQFLUDXBUOU-UHFFFAOYSA-N	134.200	0.913	0	50	ACAA	
C[C@@H]1NC(=O)[C@@H]1C	34200455	HUCDNALJLARZTQ-DMTCNVIQSA-N	99.133	0.141	0	50	ACAA	
CC(=O)c1c(C)n[nH]c1N	38844038	XYPSOOKVMCUCIY-UHFFFAOYSA-N	139.158	0.503	0	50	ACAA	
CN(C)[C@@H]1CCC/C=C\C(=O)NC1	43214861	OSFRXVZCANLJKB-WILPJHFFSA-N	182.267	0.773	0	50	ACAA	
COc1cc(C(=O)O)cnn1	82842870	ACWLCPFWPSECST-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
OCc1c(F)cncc1F	114697252	JMCNMYQVKLDHLI-UHFFFAOYSA-N	145.108	0.852	0	50	ACAA	
NC(=O)[C@H]1NCCOc2ccccc21	142323657	NMTFYGKGHFARFD-VIFPVBQESA-N	192.218	0.195	0	50	ACAA	
Cc1cc(NCCN)n(C)n1	170090549	CEFUSQUILPCBQX-UHFFFAOYSA-N	154.217	0.099	0	50	ACAA	in-vitro
CC[C@]1(C)NC(=O)CC1=O	238306047	HWSHUOINEGVPNB-ZETCQYMHSA-N	141.170	0.244	0	50	ACAA	
CN1CCNC[C@@H](COCC2CC2)C1	238317871	OEQDNZGLDJRVAV-LLVKDONJSA-N	198.310	0.564	0	50	ACAA	
O[C@H]1C[C@@H]2[C@H]3[C@@H]4C[C@H]2[C@H]1[C@@H]43	245228171	IKWYOOBSVGMXEE-GIXZHHPNSA-N	136.194	0.879	0	50	ACAA	
CNC(=O)c1cc(=O)cc(C)o1	1857704427	RODIVVVNUSMPCW-UHFFFAOYSA-N	167.164	0.308	0	50	ACAA	
CCOC(=O)[C@H]1CCCNC1	57098	XIWBSOUNZWSFKU-ZETCQYMHSA-N	157.213	0.549	0	50	ACAA	in-vitro
Cc1nc(Cl)nc(N)c1N	1711126	KSGKEVCHVYUUDN-UHFFFAOYSA-N	158.592	0.603	0	50	ACAA	in-vitro
CC(=O)c1cc(C)nn1C	2537022	GQDPHXPGTIMNQR-UHFFFAOYSA-N	138.170	0.931	0	50	ACAA	
Cc1ccc(N)cn1	8294948	UENBBJXGCWILBM-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
Cc1ccc(CN)cn1	19420999	NZPFQOXRHLUPRT-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
NCc1ccno1	20417401	OYNWFDBANWIYDA-UHFFFAOYSA-N	98.105	0.133	0	50	ACAA	in-vitro
Cc1c([C@H](C)O)cnn1C	26546653	XTDMIVDJHBYFPN-LURJTMIESA-N	140.186	0.782	0	50	ACAA	
CC(C)C[C@@H]1CN2C[C@H](O)C[C@H]2CN1	32914950	CASLEHXZTHAYRN-OUAUKWLOSA-N	198.310	0.440	0	50	ACAA	
CC(C)(C)N1CCCS1(=O)=O	38537078	COUNGRLYRIRQRC-UHFFFAOYSA-N	177.269	0.820	0	50	ACAA	in-vitro
COCCOCO[C@@H]1C=CC(=O)C1	43763092	YASUGSPPOWBAEY-SECBINFHSA-N	186.207	0.521	0	50	ACAA	
CSc1ncc2c(n1)CNCC2	50888582	IZZLWBRHISLWME-UHFFFAOYSA-N	181.264	0.844	0	50	ACAA	in-vitro
O=C(O)CCc1cnc[nH]1	91688852	ZCKYOWGFRHAZIQ-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	endogenous,in-man
Cc1cc2c(cn1)OCC2=O	97447431	RBYHYRGXPNETBK-UHFFFAOYSA-N	149.149	0.965	0	50	ACAA	
COC(=O)CC(=O)CC(C)=O	100007658	JUKCTOHWTHYRPF-UHFFFAOYSA-N	158.153	0.098	0	50	ACAA	
COC(=O)C[C@@H]1C[C@H](N)C1(C)C	141355177	KAGAVYWDCRKZEB-BQBZGAKWSA-N	171.240	0.923	0	50	ACAA	
Cn1nnc2ccc(Cl)cc2c1=O	142601884	CPWYEQCDUVRXPG-UHFFFAOYSA-N	195.609	0.982	0	50	ACAA	
O=C(O)[C@H]1CC2(CC2)CN1	144063603	HWOAMAASOUOLEG-RXMQYKEDSA-N	141.170	0.213	0	50	ACAA	
C[C@H]1C=C[C@H]2COC(=O)[C@H]2[C@H]1C(=O)O	169641503	RWDXHRNUDNBBLT-DKXJUACHSA-N	196.202	0.682	0	50	ACAA	
O[C@@]1(CN2CCCCC2)CCNC1	212045487	XFKBUDUPBBULRW-JTQLQIEISA-N	184.283	0.197	0	50	ACAA	
Nc1cnc(N2CCOCC2)cc1N	217860133	VUSCTPFBIVERCQ-UHFFFAOYSA-N	194.238	0.083	0	50	ACAA	
COC(=O)c1nn(C(F)F)cc1N	229722966	NIDNZBIVWSNHNT-UHFFFAOYSA-N	191.137	0.647	0	50	ACAA	
COC(=O)c1ccn2c(N)cnc2c1	238414300	QAAQCCZXLNWSPS-UHFFFAOYSA-N	191.190	0.703	0	50	ACAA	
CCN1CCO[C@H](C(F)F)C1	306291864	UIYQJQDSODOBAI-LURJTMIESA-N	165.183	0.972	0	50	ACAA	
COC[C@@]1(CO)C=CCC1	1536220380	CBKSYECDLUZCLR-QMMMGPOBSA-N	142.198	0.962	0	50	ACAA	
CS(=O)(=O)[C@@H]1CCNC2(CC2)C1	1875370780	DAUBKYVMAIEPJF-SSDOTTSWSA-N	189.280	0.316	0	50	ACAA	
CC(C)(CC(=O)O)CC(=O)O	388609	DUHQIGLHYXLKAE-UHFFFAOYSA-N	160.169	0.962	0	50	ACAA	endogenous,in-man
COc1cc(CCC(=O)O)on1	810178	XWBIAAGRBWFOCT-UHFFFAOYSA-N	171.152	0.700	0	50	ACAA	in-vitro
Cc1oc2nc[nH]c(=O)c2c1C(=O)O	3888365	FUUXILGTYMNJST-UHFFFAOYSA-N	194.146	0.523	0	50	ACAA	
CC(=O)n1cccn1	5383527	PGFTUYZICNEFJQ-UHFFFAOYSA-N	110.116	0.543	0	50	ACAA	in-vitro
Cn1ncnc1Br	6072287	ZYLIOXAULQKGII-UHFFFAOYSA-N	161.990	0.578	0	50	ACAA	in-vitro
CCN1CCC(C(=O)O)CC1	16941811	IDHMTYNXPJWISA-UHFFFAOYSA-N	157.213	0.803	0	50	ACAA	
O=C1C[C@@H]2CC[C@H]1CC2=O	21192106	WMJKUNDVKHUCMV-WDSKDSINSA-N	138.166	0.945	0	50	ACAA	
C[C@H]1C=C[C@@H](C)[C@H]2NC(=O)[C@H]12	45069797	PBSLTWLFGSEETL-LXGUWJNJSA-N	151.209	0.943	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2C=C[C@H]1NC2	101539832	MTVFVWNOZKFGNF-DSYKOEDSSA-N	153.181	0.235	0	50	ACAA	
CC[C@@H]1C(=O)Nc2cc(C)nn2C1=O	129037089	PPZVNLALHUAVBU-ZCFIWIBFSA-N	193.206	0.810	0	50	ACAA	
O[C@@H]1CCOC[C@H]1[C@@H]1CCCN1	216486887	PKKMWSSDRQBNKG-XHNCKOQMSA-N	171.240	0.136	0	50	ACAA	in-vitro
CN1Cc2c(CN)cccc2C1=O	219481381	RFAJSRJOKXNYCH-UHFFFAOYSA-N	176.219	0.731	0	50	ACAA	
O[C@H]1CNCC12CCC2	238701513	FRGDHFVRTNWQJF-LURJTMIESA-N	127.187	0.121	0	50	ACAA	
CC(C)(O)[C@@H](N)C1CCOCC1	259328279	IYMPVXABROETDG-QMMMGPOBSA-N	173.256	0.511	0	50	ACAA	
OC[C@H]1CC2(CC2)CO1	536957606	HXILTEWRWINVLW-ZCFIWIBFSA-N	128.171	0.548	0	50	ACAA	
NC[C@]1(C(=O)O)CC1(F)F	585672926	QFBUGPACSDATGF-BYPYZUCNSA-N	151.112	0.055	0	50	ACAA	
c1cc2n(c1)CCNC21COC1	1535645709	GYNGQBTYLSNIOG-UHFFFAOYSA-N	164.208	0.317	0	50	ACAA	
Cc1n[nH]cc1-c1nn(C)cc1CO	2325759901	TXKKUBWXJZIPCN-UHFFFAOYSA-N	192.222	0.611	0	50	ACAA	
Cn1cc(C=O)cn1	109495	MYFZXSOYJVWTBL-UHFFFAOYSA-N	110.116	0.233	0	50	ACAA	in-vitro
NC(=O)Cc1ccccc1O	397417	NPEGHCREQHYERS-UHFFFAOYSA-N	151.165	0.420	0	50	ACAA	in-vitro
COCc1c(CN)cnc(C)c1N	3683886	MGESDKOHGQHZFN-UHFFFAOYSA-N	181.239	0.577	0	50	ACAA	biogenic
COC(=O)CSCC(C)=O	4105560	BMYZBKVJSRJYEY-UHFFFAOYSA-N	162.210	0.482	0	50	ACAA	
CNC[C@@H]1CCN(C)C1	4384256	ZLDWGNZSKNMPRQ-ZETCQYMHSA-N	128.219	0.158	0	50	ACAA	in-vitro
CC(=O)N1CCCCCC1=O	4521104	QISSLHPKTCLLDL-UHFFFAOYSA-N	155.197	0.936	0	50	ACAA	
OCc1cnco1	12471797	CRPXMLXYMBLZEP-UHFFFAOYSA-N	99.089	0.167	0	50	ACAA	in-vitro
CCN(C)[C@H](C)CO	19092673	VDKVVJABFRJUOS-ZCFIWIBFSA-N	117.192	0.319	0	50	ACAA	in-vitro
CNC(=O)c1cccc(C)c1N	21953408	FBOWFVWOCBTBPH-UHFFFAOYSA-N	164.208	0.937	0	50	ACAA	in-vitro
CNCCC(=O)OC(C)(C)C	34361286	QFMOPRNLDIPINY-UHFFFAOYSA-N	159.229	0.938	0	50	ACAA	
CC(=O)Nc1ccc(O)cn1	38531498	NOHYOJBXOLFMHD-UHFFFAOYSA-N	152.153	0.746	0	50	ACAA	in-vitro
O=c1ccc2nccnc2[nH]1	39651322	KGCASACLSNTYGM-UHFFFAOYSA-N	147.137	0.318	0	50	ACAA	in-vitro
C[C@@H]1C=CS1(=O)=O	45069828	YIUXRPYMYDPFAS-SCSAIBSYSA-N	118.157	0.317	0	50	ACAA	
COC(=O)c1cnc2nc[nH]c2c1	80443010	UBEWQOSTWIOOIX-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
CC(C)(F)CNN	196739316	JGTKHAFCELOYPU-UHFFFAOYSA-N	106.144	0.198	0	50	ACAA	
O[C@H]1CC[C@H]2CCN[C@H]1C2	687805957	NMJCBQIZYTXLTC-FXQIFTODSA-N	141.214	0.509	0	50	ACAA	
Oc1cc(C2CNC2)on1	1536221438	HXXGOTPKFAOZEW-UHFFFAOYSA-N	140.142	0.067	0	50	ACAA	
N[C@H]1C[C@@](C(=O)O)(C(F)(F)F)C1	1772795323	MAGLGMKVLWBGLV-YUOXXFAHSA-N	183.129	0.741	0	50	ACAA	
CC(C)C[C@@H]1NC(=O)[C@@H](C)NC1=O	402832	DBJPZCJQDRPOME-RQJHMYQMSA-N	184.239	0.036	0	50	ACAA	biogenic,in-vitro
CCc1c(O)nc2ccccn2c1=O	8829171	SYFDFBQHKIWJBB-UHFFFAOYSA-N	190.202	0.963	0	50	ACAA	
NC[C@H](Cc1ccccc1)C(=O)O	11979053	DJYVEBBGKNAHKE-VIFPVBQESA-N	179.219	0.889	0	50	ACAA	in-vitro
O=C(O)[C@H]1C=CCO1	12649722	WZYOOTIVROCFMO-SCSAIBSYSA-N	114.100	0.026	0	50	ACAA	in-vitro
Nc1cccnc1N1CCOCC1	18217818	DHYQHRDXKCKJAN-UHFFFAOYSA-N	179.223	0.500	0	50	ACAA	in-vitro
c1ccc(N2CCCNCC2)nc1	19015194	YIVVBOYHOANILT-UHFFFAOYSA-N	177.251	0.881	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCCN1C(=O)C1CC1	19092613	GUNLOHPZEAYUID-QMMMGPOBSA-N	197.234	0.862	0	50	ACAA	in-vitro
O=C(C1CNC1)N1CCCCC1	19685994	OSAXHPAJGYAHNX-UHFFFAOYSA-N	168.240	0.218	0	50	ACAA	
CNc1ccc(N)cn1	22141615	XKEDDRXJMAVORI-UHFFFAOYSA-N	123.159	0.706	0	50	ACAA	in-vitro
C1CNC[C@@H](N2CCCC2)C1	32445549	DSRVXZMXCPNZDO-VIFPVBQESA-N	154.257	0.834	0	50	ACAA	in-vitro
O=C(O)c1cccc2c1C(=O)NC2	40834475	SONYZPKBPBFLSS-UHFFFAOYSA-N	177.159	0.628	0	50	ACAA	in-vitro
COC(=O)c1ncc(F)cn1	68675321	BAWZGVWTHJYDFE-UHFFFAOYSA-N	156.116	0.402	0	50	ACAA	in-vitro
NC1CC2(CSC2)C1	95743013	SCTLKHGWPOINAN-UHFFFAOYSA-N	129.228	0.841	0	50	ACAA	in-vitro
COC(=O)c1cc(C=O)n(C)n1	147907755	FTMRMHLZVOYISQ-UHFFFAOYSA-N	168.152	0.019	0	50	ACAA	
Nc1nccc(C(=O)O)c1F	161365879	XDBMKSULKQLTEQ-UHFFFAOYSA-N	156.116	0.501	0	50	ACAA	
Nc1cnn(CC(F)F)c1C(=O)O	223249297	OAEVSGLXUDMENS-UHFFFAOYSA-N	191.137	0.429	0	50	ACAA	
CC1(C)CN[C@](C)(CO)C1	225796188	HNNCKAKREMQYGD-QMMMGPOBSA-N	143.230	0.757	0	50	ACAA	
COC(=O)c1nccnc1F	238364159	YENSZQPOSMPDQW-UHFFFAOYSA-N	156.116	0.402	0	50	ACAA	
O=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@@H]1[C@H]1C=C[C@@H]4[C@H]3[C@@H]12	257346556	QRAUHJYDFILDKP-LQZDVGHJSA-N	186.210	0.678	0	50	ACAA	
C[C@]1([C@H]2CCCNC2)COC(=O)N1	258197599	NLXHQUZERHCORF-IONNQARKSA-N	184.239	0.485	0	50	ACAA	
C=CC(=O)N[C@H]1CCOC[C@H]1C	301036606	UIEDGDYPEYVHTC-SFYZADRCSA-N	169.224	0.714	0	50	ACAA	
Cc1cccc(C(=O)NCC(=O)O)c1	83665	YKAKNMHEIJUKEX-UHFFFAOYSA-N	193.202	0.809	0	50	ACAA	endogenous,in-man
CC1(C)OC[C@@H](CO)O1	155397	RNVYQYLELCKWAN-RXMQYKEDSA-N	132.159	0.130	0	50	ACAA	in-vitro
O=C1C(=O)N(CO)c2ccccc21	1786893	MHGOPQDELUOKPE-UHFFFAOYSA-N	177.159	0.166	0	50	ACAA	biogenic,in-vitro
Nc1ccc2[nH]c(=O)oc(=O)c2c1	2528157	QEQDLBKVHJXPJA-UHFFFAOYSA-N	178.147	0.064	0	50	ACAA	in-vitro
CCCN1CCC[C@H](C(N)=O)C1	4698328	UYRCHWMOBMMMGD-QMMMGPOBSA-N	170.256	0.594	0	50	ACAA	
Nc1c2c(nc3ncnn13)CCC2	7636250	IMQBKTYGTJTOGV-UHFFFAOYSA-N	175.195	0.195	0	50	ACAA	
CC1(C)CNC(=O)C1	14007343	HGVPKAGCVCGRDQ-UHFFFAOYSA-N	113.160	0.533	0	50	ACAA	in-vitro
Fc1cnc2c(c1)CNC2	18531857	OPHBRXJDAMXAAX-UHFFFAOYSA-N	138.145	0.824	0	50	ACAA	
CON(C)C(=O)c1coc(C)n1	31776781	KSZXOXXGUAYWRJ-UHFFFAOYSA-N	170.168	0.616	0	50	ACAA	
C[C@H](O)C(C)(C)N	39598833	RICKMFQXMYMBNY-BYPYZUCNSA-N	103.165	0.105	0	50	ACAA	in-vitro
CCOc1cc[nH]n1	59504369	FERCPYFXAPMDOI-UHFFFAOYSA-N	112.132	0.808	0	50	ACAA	in-vitro
COC(=O)c1nc(OC)ccc1N	71257296	CWCKBZSCEZQVQO-UHFFFAOYSA-N	182.179	0.459	0	50	ACAA	
Nc1ccc(CCC(=O)O)cn1	77028192	DNYMWQXLIYJTIO-UHFFFAOYSA-N	166.180	0.681	0	50	ACAA	in-vitro
NC1C[C@@H]2CC[C@H](C1)C2O	85385933	OQEQDEPUUVCWCA-XEDAXZNXSA-N	141.214	0.495	0	50	ACAA	
OC[C@@]12CCCC[C@]1(CO)CNC2	165718272	XUOGUMUQABQHSY-AOOOYVTPSA-N	185.267	0.121	0	50	ACAA	
O=C1C[C@H]2[C@@H]3O[C@@H]3C[C@H]2O1	221893804	MUIDESAARNCREM-WYWMIBKRSA-N	140.138	0.089	0	50	ACAA	
COC(=O)C12CCC(N)(C1)C2	238375633	BVAFIRLHMVEAMF-UHFFFAOYSA-N	155.197	0.431	0	50	ACAA	
CCOC(=O)[C@@H]1CCC(=O)N[C@H]1C	260179300	PNRXXRIFXZEWAZ-NKWVEPMBSA-N	185.223	0.464	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@](F)(CN)C1	260894696	PYSPAVHHWWZRNE-SVRRBLITSA-N	175.203	0.627	0	50	ACAA	
CCc1nnc(C=O)s1	521399676	FCOAPYBITGETNB-UHFFFAOYSA-N	142.183	0.913	0	50	ACAA	in-vitro
CC1(C)N[N@]1CCCC[N@]1NC1(C)C	1857524650	MIDIHIBUIYDJQQ-OKILXGFUSA-N	198.314	0.879	0	50	ACAA	
C=CC(=O)N(C)CCc1cc[nH]n1	2325898928	FIIVHVVEAGLLES-UHFFFAOYSA-N	179.223	0.597	0	50	ACAA	
CCOC(=O)N(C)OC	389791	QKKFTUDASIMWMP-UHFFFAOYSA-N	133.147	0.636	0	50	ACAA	
NC(=O)Nc1cccc(N)c1	2243583	ZNXSFVXZQBETRJ-UHFFFAOYSA-N	151.169	0.759	0	50	ACAA	in-vitro
CCCN(CCO)CCCCCO	4578728	XJBJEDGBRSPREH-UHFFFAOYSA-N	189.299	0.853	0	50	ACAA	
c1nc(C[C@@H]2CCCNC2)c[nH]1	4626947	KPAJJCMZSUJZLQ-QMMMGPOBSA-N	165.240	0.952	0	50	ACAA	
CC1=CC(C)(C)N=C(N)N1	8659515	BPAJEVCTCJTYKP-UHFFFAOYSA-N	139.202	0.587	0	50	ACAA	
O=C1CCN(C2CC2)CC1	8939748	DTUJRJIWGWTNFQ-UHFFFAOYSA-N	139.198	0.814	0	50	ACAA	in-vitro
COC(=O)C1CC(OC)(OC)C1	38949691	CHNARWNKXNPXOU-UHFFFAOYSA-N	174.196	0.559	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C=C[C@H](N)C1	39083093	ANVYHALMQXHQSG-RITPCOANSA-N	141.170	0.063	0	50	ACAA	in-vitro
Cc1cc(O)c(C)c(=O)[nH]1	44126887	XMUOZGAKXBMOGL-UHFFFAOYSA-N	139.154	0.697	0	50	ACAA	
CCOC(=O)c1ncn2c1CNCC2	89195624	SUXINFAJYGBEMN-UHFFFAOYSA-N	195.222	0.163	0	50	ACAA	in-vitro
CN1C[C@H]2CC[C@H]1[C@H](N)C2	257793274	UWXQHWISDZPGAA-RNJXMRFFSA-N	140.230	0.428	0	50	ACAA	
COC(=O)[C@@H]1NC[C@@H]2CC[C@@H]21	257913524	AUXJVEXUKVGUQG-LYFYHCNISA-N	155.197	0.157	0	50	ACAA	
CNC(=O)c1cncc(COC)c1	307070443	VQMYLUSURPSHFS-UHFFFAOYSA-N	180.207	0.588	0	50	ACAA	
CC(C)Cn1cc(CO)n(C)c1=O	536958182	IGWMJXJCNPTXLV-UHFFFAOYSA-N	184.239	0.335	0	50	ACAA	
O[C@@H]1C[C@@H]2CCC[C@H](C[C@H]1O)N2	601012437	JHTJCSRBJFPJTR-BZNPZCIMSA-N	171.240	0.013	0	50	ACAA	
CC(C)(C)[C@H](N)C1(O)COC1	958528079	JBMPRZLPYWGLJP-LURJTMIESA-N	159.229	0.121	0	50	ACAA	
C=CC(=O)N1CCc2ncncc2C1	1338395822	XMFXVVIBYMWGIA-UHFFFAOYSA-N	189.218	0.547	0	50	ACAA	
O[C@H]1C[C@H](n2ccnc2)C1	1857778198	MWYRMETUPZGTRP-LJGSYFOKSA-N	138.170	0.579	0	50	ACAA	
O=C(O)Cc1cccc(CC(=O)O)c1	157058	GDYYIJNDPMFMTB-UHFFFAOYSA-N	194.186	0.941	0	50	ACAA	in-vitro
Cn1c(NN)nc2ccccc2c1=O	292456	BQDOAXFBKRUNTF-UHFFFAOYSA-N	190.206	0.219	0	50	ACAA	in-vivo
NC(=S)c1cccc(C(N)=S)n1	410011	GTGKXQDPPFSLQO-UHFFFAOYSA-N	197.288	0.350	0	50	ACAA	
CN1CC[C@@H](C(=O)O)C1	1563502	LJGFIWDOHOWUOY-RXMQYKEDSA-N	129.159	0.023	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1[C@H](N)C(=O)O	2559668	LLUFIONGXCUZRI-LURJTMIESA-N	169.184	0.111	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CSCC1=O	5831215	FHZHUDGRHVZVTF-RXMQYKEDSA-N	174.221	0.482	0	50	ACAA	in-vitro
C[C@H](C1CCNCC1)N1CCOCC1	19088549	GUDPYLAMWCTVNN-SNVBAGLBSA-N	198.310	0.707	0	50	ACAA	in-vitro
Cc1cccc2c1N(C)C(=O)[C@@H]2N	19944108	HGQLMLMRKXWVJO-MRVPVSSYSA-N	176.219	0.971	0	50	ACAA	in-vitro
COc1cc(N)c(C(=O)O)c(OC)c1	21994738	HZBQKANLOSWJLU-UHFFFAOYSA-N	197.190	0.984	0	50	ACAA	
Cc1ccc(C(=N)N)nn1	67425348	WOFXPZGXPMDYAD-UHFFFAOYSA-N	136.158	0.069	0	50	ACAA	
CCCNC(=O)c1ccc(N)cn1	83964064	UCAAZCOQJRAGDI-UHFFFAOYSA-N	179.223	0.804	0	50	ACAA	in-vitro
CC[C@@H]1CC(=O)NN1C	96027578	SBFFETNTDIKMGI-RXMQYKEDSA-N	128.175	0.132	0	50	ACAA	
O=c1[nH]c(=S)[nH]n2cccc12	114008261	LJVGPQVQNTZJLD-UHFFFAOYSA-N	167.193	0.685	0	50	ACAA	
O=[S@]1CCNCC12CCC2	140621358	VTAJJDYVZGCYME-SNVBAGLBSA-N	159.254	0.261	0	50	ACAA	
COC(=O)c1cc(N)cc2c1OCO2	213821500	HJDDXTWLNDMDRA-UHFFFAOYSA-N	195.174	0.784	0	50	ACAA	
O=C1N[C@@H]([C@H]2CCCO2)C12CCC2	225513760	CPGKQFZFXFUWGH-SFYZADRCSA-N	181.235	0.834	0	50	ACAA	in-vitro
Cc1nccn2c(C(=O)O)nnc12	255190230	VTAHKYGVXXDYGN-UHFFFAOYSA-N	178.151	0.131	0	50	ACAA	
O=S1(=O)C[C@@H]2CCCC[C@@H]2CN1	307160739	KASCEXGVDUUFJA-SFYZADRCSA-N	189.280	0.726	0	50	ACAA	
CC1(C)[C@@H](O)C[C@H]1CN	1535542619	FAGMXVLCFMWUFE-WDSKDSINSA-N	129.203	0.352	0	50	ACAA	
COC(=O)c1ncc2[nH]ncc2n1	1857782942	FAGPFVPFNQKFBT-UHFFFAOYSA-N	178.151	0.140	0	50	ACAA	
OCCc1ccc(CCO)cc1	401242	LBZZJNPUANNABV-UHFFFAOYSA-N	166.220	0.756	0	50	ACAA	
CCNc1nc(N)nc(Cl)n1	896276	IVENSCMCQBJAKW-UHFFFAOYSA-N	173.607	0.539	0	50	ACAA	in-vitro
CN(C)CCCC[C@H](N)C(=O)O	2579066	XXEWFEBMSGLYBY-ZETCQYMHSA-N	174.244	0.130	0	50	ACAA	endogenous,in-man
C[C@@H](O)CF	2579185	WPUWNCWLDZMYSC-GSVOUGTGSA-N	78.086	0.337	0	50	ACAA	in-vitro
CC1=CC2=NS(=O)(=O)CCN2C=C1	3285381	YPCZZJLZVDJALZ-UHFFFAOYSA-N	198.247	0.504	0	50	ACAA	
NC(=O)C(F)(F)F	3861120	NRKYWOKHZRQRJR-UHFFFAOYSA-N	113.038	0.034	0	50	ACAA	in-vitro
NCCCc1cccnc1	11570838	CORPZWBVJRCLMW-UHFFFAOYSA-N	136.198	0.973	0	50	ACAA	in-vitro
CCc1cc(N)n[nH]1	12359712	AXDGPQLEVYSXNL-UHFFFAOYSA-N	111.148	0.554	0	50	ACAA	in-vitro
CCN1CCC[C@H](C(=O)O)C1	16941833	AUAARCSKNLPQTM-ZETCQYMHSA-N	157.213	0.803	0	50	ACAA	in-vitro
CN(C)CCN(C)C	19230126	KWYHDKDOAIKMQN-UHFFFAOYSA-N	116.208	0.110	0	50	ACAA	in-vitro
CC(C)OC(N)=S	33844376	XOOVLDXDHKQPCR-UHFFFAOYSA-N	119.189	0.655	0	50	ACAA	
N[C@@H]1CC[C@H](CO)C1	34206360	HVQDOKDLGGYIOY-NTSWFWBYSA-N	115.176	0.106	0	50	ACAA	in-vitro
Nc1cnn(C2CCOCC2)c1	40447841	GZZNBQLBGSVOOZ-UHFFFAOYSA-N	167.212	0.817	0	50	ACAA	in-vitro
O=C1NCCN[C@@H]1c1cccs1	58438005	BBACKDMGYMXYLE-SSDOTTSWSA-N	182.248	0.509	0	50	ACAA	in-man
N/C(=C\O)c1nccnc1Cl	100757544	SBKGGHBDRNXMIV-ARJAWSKDSA-N	171.587	0.945	0	50	ACAA	
N[C@@H]1C[C@H]2C=C[C@H]1C2	102205425	CYMRDAUUJQRTGL-LYFYHCNISA-N	109.172	0.910	0	50	ACAA	
O=c1nn[nH]c2ccc(F)cc12	114747896	RCLQFKLASUKMCG-UHFFFAOYSA-N	165.127	0.457	0	50	ACAA	
CC1(C)C[C@@H](N)CC[C@H]1O	116748647	WZDISXGBYPFZIO-NKWVEPMBSA-N	143.230	0.885	0	50	ACAA	
CCOC(=O)c1cc(F)cnc1N	238257725	CBWWBCIOCIMACS-UHFFFAOYSA-N	184.170	0.980	0	50	ACAA	
O=C([C@H]1[C@@H]2CC[C@H]1CN2)N1CC=CC1	1857706835	SILYCOWXJHVGOU-LPEHRKFASA-N	192.262	0.383	0	50	ACAA	
CCN1CCC[C@@]12CCCNC2=O	2356161894	OFEJWJHHUOBMBG-SNVBAGLBSA-N	182.267	0.751	0	50	ACAA	
Cc1c(=O)n(O)c2ccccc2[n+]1[O-]	506881	SRRXNHVIQLCYMO-UHFFFAOYSA-N	192.174	0.181	0	50	ACAA	
Nn1c(S)nnc1C(F)(F)F	5124989	CTUZXHZTENNONS-UHFFFAOYSA-N	184.146	0.299	0	50	ACAA	in-vitro
C[C@@H]1CCNC1	6030934	KYINPWAJIVTFBW-RXMQYKEDSA-N	85.150	0.616	0	50	ACAA	in-vitro
CC(=O)Cc1nc(C)no1	19087917	XKFDUYKXNYZXQR-UHFFFAOYSA-N	140.142	0.510	0	50	ACAA	in-vitro
COc1ccnc(C)n1	34781160	XTRAWORUGOJWSH-UHFFFAOYSA-N	124.143	0.794	0	50	ACAA	in-vitro
CCN1CC[C@H]1C(=O)O	39077744	WSXZOQFRPRFFSL-YFKPBYRVSA-N	129.159	0.165	0	50	ACAA	in-vitro
CN[C@H](C)c1nc(C)no1	42384100	LZOUKPQZKZNAIN-SCSAIBSYSA-N	141.174	0.658	0	50	ACAA	in-vitro
CN1CC2(CC2)CNC1=O	95629620	WWBNTINDTBIBQQ-UHFFFAOYSA-N	140.186	0.422	0	50	ACAA	
CO[C@@H](C(=O)O)C1CCOCC1	147853252	ORZOOVJFLSECKW-SSDOTTSWSA-N	174.196	0.513	0	50	ACAA	
COc1ccc(OC)c(C(=O)O)n1	148006800	QFKQRRSTFZHRJC-UHFFFAOYSA-N	183.163	0.797	0	50	ACAA	
O[C@@H]1CNCC12CCC2	238669977	FRGDHFVRTNWQJF-ZCFIWIBFSA-N	127.187	0.121	0	50	ACAA	
CON(C)C(=O)C1(F)CCC1	306279013	HANZJYHULPUBAQ-UHFFFAOYSA-N	161.176	0.898	0	50	ACAA	
C[C@@H]1NCC[C@H]1N1CCC(O)CC1	601012407	FWWANGSNOPNAEA-WCBMZHEXSA-N	184.283	0.194	0	50	ACAA	
C[C@H]1Cc2n[nH]cc2C[C@@H]1N	757137401	KISKRMOAJAELRC-FSPLSTOPSA-N	151.213	0.472	0	50	ACAA	
Cc1cc(CN)no1	158683	AZVWIMLQRLKLHH-UHFFFAOYSA-N	112.132	0.442	0	50	ACAA	in-vitro
Nc1ccc2c(c1)OCC(=O)N2	3884154	RUZXDTHZHJTTRO-UHFFFAOYSA-N	164.164	0.600	0	50	ACAA	in-vitro
C[C@H]1CNCC[C@@H]1C(=O)O	4202441	WLGOHASCUQHBRC-WDSKDSINSA-N	143.186	0.317	0	50	ACAA	
O=C(O)[C@H]1CC[C@H](C(=O)O)C1	5134434	LNGJOYPCXLOTKL-WHFBIAKZSA-N	158.153	0.572	0	50	ACAA	in-vitro
COc1ncnc(OC)c1C=O	5720081	WQGFZQFGVYDFOP-UHFFFAOYSA-N	168.152	0.306	0	50	ACAA	
Cc1cnn([C@@H](C)CN)c1	12398155	XESDWQGZKSJTMM-ZETCQYMHSA-N	139.202	0.711	0	50	ACAA	in-vitro
O=C(O)CCN1C(=O)CCCC1=O	13382323	LRSYPIMZSNLPLN-UHFFFAOYSA-N	185.179	0.000	0	50	ACAA	in-vitro
CCc1noc(CO)n1	19089789	XCFHOYKWHOGMNG-UHFFFAOYSA-N	128.131	0.124	0	50	ACAA	in-vitro
C[C@@H]1OCO[C@H]1C	32162402	GGQOXKOHMFKMLR-WHFBIAKZSA-N	102.133	0.768	0	50	ACAA	
CCN1CCC[C@@H](N)C1	32445542	WAKUKXKZEXFXJP-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
C1CC2(CCOCC2)CN1	34925469	JVBOTGLQUHBBCV-UHFFFAOYSA-N	141.214	0.777	0	50	ACAA	in-vitro
CSCCN1CCC(N)CC1	49478733	XDNZLJFOKWVEEZ-UHFFFAOYSA-N	174.313	0.773	0	50	ACAA	in-vitro
CC(C)(C)[C@H]1CN2C[C@H](O)C[C@H]2CN1	72233296	FEFJZNJHJVEBIJ-IVZWLZJFSA-N	198.310	0.440	0	50	ACAA	
NCc1ccc(-c2nncnn2)cc1	86029507	JGCOJRPYFRRONJ-UHFFFAOYSA-N	187.206	0.392	0	50	ACAA	in-vitro
O=C(O)c1cc(Cl)nc(CO)c1	145826675	XJPGPQOESPWFKD-UHFFFAOYSA-N	187.582	0.926	0	50	ACAA	
CN1C[C@H]2C[C@H](CN)CC[C@H]2C1	169794908	KMKLGROJUUVCRC-KXUCPTDWSA-N	168.284	0.923	0	50	ACAA	
COC(=O)c1ccn2nccc2n1	222498032	FCZKDRQJWFMUNZ-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	
CNC(=O)CCN1CCC(C)CC1	238325064	BJJSZZFRAWHLRE-UHFFFAOYSA-N	184.283	0.854	0	50	ACAA	
OC[C@]12[C@H]3[C@H]4[C@@H]5C[C@H]([C@H]41)[C@@H]2[C@@H]53	247964049	YRPDBVIWODXMKW-UGDOAIIHSA-N	148.205	0.737	0	50	ACAA	
CC(C)c1nnc(N2CC[C@H](O)C2)o1	872442722	NPYSQRQVRCSCEL-ZETCQYMHSA-N	197.238	0.764	0	50	ACAA	
CC(=O)N=c1c(F)c[nH]cc1F	1772572643	GQJNBDXUDBHAEW-UHFFFAOYSA-N	172.134	0.740	0	50	ACAA	
Cc1cc(C)n(-c2nnn[nH]2)n1	51450	AASVQOULNCQDKJ-UHFFFAOYSA-N	164.172	0.002	0	50	ACAA	
CNC[C@@H]1CCCN(C)C1	2559684	OUBNEVZXIXKNJE-QMMMGPOBSA-N	142.246	0.548	0	50	ACAA	in-vitro
O=Cc1ccc(N2CCNCC2)cc1	2563689	BTTAIIUFVILNAC-UHFFFAOYSA-N	190.246	0.909	0	50	ACAA	in-vitro
c1ccc2nc(C3=NCCN3)cnc2c1	3995690	MQSSFHXQKUSFIW-UHFFFAOYSA-N	198.229	0.980	0	50	ACAA	in-vitro
N=C(N)C(F)(F)F	4290130	NITMACBPVVUGOJ-UHFFFAOYSA-N	112.054	0.485	0	50	ACAA	in-vitro
NNCc1ccc(F)cc1	19171876	YMMCBGIHBVKZGD-UHFFFAOYSA-N	140.161	0.789	0	50	ACAA	in-vitro
O=c1[nH]c(=O)c2cccc(F)c2[nH]1	26894377	FWGXKHUKBVXXCD-UHFFFAOYSA-N	180.138	0.356	0	50	ACAA	in-vitro
CC[S@@](=O)(O)=S	33734719	YLEAHEKEZRNPIM-UHFFFAOYSA-N	126.202	0.226	0	50	ACAA	in-vitro
O[C@@]1(C(F)(F)F)CCOC1	60280089	NVLSAHOBEPICNX-BYPYZUCNSA-N	156.103	0.700	0	50	ACAA	in-vitro
C[C@@H](N)Cc1ccnn1C	72339740	WSEPNFHKQUELMV-ZCFIWIBFSA-N	139.202	0.310	0	50	ACAA	in-vitro
C1COCC2(CC2)N1	83428580	UPJCBQLITBUPMD-UHFFFAOYSA-N	113.160	0.139	0	50	ACAA	
OCc1ccnc(CO)c1	89228900	RPJOPOIUCLTJPN-UHFFFAOYSA-N	139.154	0.066	0	50	ACAA	
COC(=O)c1ncc2cc[nH]c2n1	95742607	XVZJSGZZYLFRSZ-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
CCOC(=O)Cc1ccnc(N)n1	95911156	BAOXHPPKUAJHEM-UHFFFAOYSA-N	181.195	0.164	0	50	ACAA	in-vitro
CN1[C@H]2CCC[C@H]1CC(=O)NC2	105225241	DHKKBHBCCBNHNA-YUMQZZPRSA-N	168.240	0.359	0	50	ACAA	
C[C@]1(C2CC2)N=C(S)NC1=O	133313083	ZLZWRJRAXHFANC-SSDOTTSWSA-N	170.237	0.571	0	50	ACAA	
C[C@@]1(CNC(=O)C2CC2)CCNC1	238487201	MYNAVSGBYRXONC-SNVBAGLBSA-N	182.267	0.512	0	50	ACAA	
CCOC(=O)[C@@H]1[C@H]2C[C@H](O)C[C@H]21	242687498	UJQGBLCKEKGWPH-ODANAHCNSA-N	170.208	0.566	0	50	ACAA	
Nc1cnn(C2CCC2)n1	685951132	MAMARICQGRMBSU-UHFFFAOYSA-N	138.174	0.585	0	50	ACAA	
Cn1ncc2c1CC[C@H](F)C2=O	1535541368	IEXBJUSXEWNOJC-LURJTMIESA-N	168.171	0.887	0	50	ACAA	
CS(=O)(=O)c1csc(C=O)c1	1772715725	AWBWQHARDBXULF-UHFFFAOYSA-N	190.245	0.964	0	50	ACAA	
CC12CC(CN)(CCO1)C2	1857781033	HNSFHZKYXQFQCH-UHFFFAOYSA-N	141.214	0.904	0	50	ACAA	
COC(=O)c1ncccc1C(=O)O	93300	OSSIORZYXTUXBL-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	biogenic,in-vitro
Cc1cccc(S(N)(=O)=O)c1	151233	NVZINPVISUVPHW-UHFFFAOYSA-N	171.221	0.642	0	50	ACAA	in-vitro
COc1ncnc(OC)c1N	162778	SYIABKXOJVXKDU-UHFFFAOYSA-N	155.157	0.076	0	50	ACAA	
Cc1ccc2c(c1)C(=O)NC2=O	403394	UKRUJPIJOJHCOB-UHFFFAOYSA-N	161.160	0.879	0	50	ACAA	in-vitro
CC(=O)NCCc1c[nH]cn1	404262	XJWPISBUKWZALE-UHFFFAOYSA-N	153.185	0.088	0	50	ACAA	endogenous,in-man
CN(C)Cc1ncccc1O	404374	NUMYETXZBQVFDX-UHFFFAOYSA-N	152.197	0.849	0	50	ACAA	in-vitro
CCCCCNCCO	1716840	SALYKAIZVOFAEJ-UHFFFAOYSA-N	131.219	0.759	0	50	ACAA	
C1CC[C@H](CCN2CCOCC2)NC1	3882651	FUJBQZFRRCQXTB-LLVKDONJSA-N	198.310	0.851	0	50	ACAA	in-vitro
O=c1[nH]ncn2cccc12	8584258	SVMRIWUVQVPFTQ-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	in-vitro
Oc1ncnc2c1N1CCC2CC1	8607282	NSZLSZUYGCHLLY-UHFFFAOYSA-N	177.207	0.880	0	50	ACAA	aggregator
CC(C)Cc1n[nH]c(=S)n1N	9280295	VMECUCZJLBBLIY-UHFFFAOYSA-N	172.257	0.853	0	50	ACAA	
O=C(c1ccoc1)N1CCCNCC1	15635441	HVPYRRBZJNYSJM-UHFFFAOYSA-N	194.234	0.715	0	50	ACAA	in-vitro
Cc1cnc(C=O)cn1	20443803	JUPFEWGPEBACJP-UHFFFAOYSA-N	122.127	0.598	0	50	ACAA	in-vitro
CN1CCN([C@H]2CCSC2)CC1	22586947	HLTFNMSHGMDKJD-VIFPVBQESA-N	186.324	0.739	0	50	ACAA	
C[C@H]1CN(C)CCCN1	23093931	CPZHVHQMQBDZMW-ZETCQYMHSA-N	128.219	0.300	0	50	ACAA	in-vitro
O=C(O)c1cn2ccncc2n1	26250952	KVRLBPBHYUWTAR-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
C[C@H](CO)NC(=O)Cc1ccccc1	31870313	CTTMWKWOBDZOJW-SECBINFHSA-N	193.246	0.726	0	50	ACAA	
Cc1ncc(F)cn1	34497561	PHMCZHCYHMGMLP-UHFFFAOYSA-N	112.107	0.924	0	50	ACAA	in-vitro
Clc1ncnn2ccnc12	40448463	FNGVVEJUMKPTSK-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
NCCc1ccc(CO)cc1	40448676	MRJUPJKYBZVMCR-UHFFFAOYSA-N	151.209	0.680	0	50	ACAA	in-vitro
O=CNC(=O)c1ccccc1O	43179070	GNIFQFSQXIJJSP-UHFFFAOYSA-N	165.148	0.278	0	50	ACAA	
NCc1cc(N)ccn1	44547431	AURGEKGUIZVWLL-UHFFFAOYSA-N	123.159	0.123	0	50	ACAA	
CO[C@H]1CC[C@@H](N)C1	66351442	BVILPGWUKJERFN-RITPCOANSA-N	115.176	0.513	0	50	ACAA	in-vitro
C1CNC[C@@]2(C1)CCOC2	70063806	ARDULWLULNPQBX-MRVPVSSYSA-N	141.214	0.777	0	50	ACAA	
CN(C)c1cnn(C2CCNCC2)c1	86679294	SWLJPOMJKPKIQW-UHFFFAOYSA-N	194.282	0.874	0	50	ACAA	
COc1cc(C(=O)O)ccc1CCN	147914124	UOOHYBOJPDLXGU-UHFFFAOYSA-N	195.218	0.895	0	50	ACAA	
CC(C)Cc1cc(C(N)=O)no1	168568675	KUBOFQXTJOGRIT-UHFFFAOYSA-N	168.196	0.972	0	50	ACAA	
Nc1cnc(C(F)F)cn1	211805214	PXPPWWNZWGBCEL-UHFFFAOYSA-N	145.112	0.996	0	50	ACAA	in-vitro
O=C(O)CN1N=C(C2CCC2)CC1=O	219877823	PIXHXVVAVIZJNI-UHFFFAOYSA-N	196.206	0.459	0	50	ACAA	
COC(=O)[C@@H]1CNCC12CC2	228774703	QYHOLGUPXIEPCO-LURJTMIESA-N	155.197	0.159	0	50	ACAA	
O=C(O)[C@@H]1ON=C(c2ccccc2)O1	238638819	PWOPVELVXHDBAI-VIFPVBQESA-N	193.158	0.806	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CCS[C@@H]1C	958527913	IPABFLYTPSEFMB-GJMOJQLCSA-N	175.297	0.980	0	50	ACAA	
c1cnc(-c2ncccn2)nc1	85626	HKOAFLAGUQUJQG-UHFFFAOYSA-N	158.164	0.934	0	50	ACAA	in-vitro
COc1cnc(C(=O)O)o1	1383617	URQPUUJFEKIRQP-UHFFFAOYSA-N	143.098	0.381	0	50	ACAA	in-vitro
C[C@H]1CN[C@@H](C(=O)O)C1	1605764	KKJQZEWNZXRJFG-RFZPGFLSSA-N	129.159	0.069	0	50	ACAA	endogenous,in-man
O=C(COc1ccccc1)NCCO	1663820	VJNXHIAICRNKAE-UHFFFAOYSA-N	195.218	0.174	0	50	ACAA	in-vitro
CC[n+]1ccc(C(=O)OC)cc1	1673560	CXUZILQYXHNBRR-UHFFFAOYSA-N	166.200	0.781	0	50	ACAA	
O=C1N[C@H]2Cc3ccccc3C[C@H]12	1711515	SIBLEHJQKNTWKH-UWVGGRQHSA-N	173.215	0.900	0	50	ACAA	
OCCC[C@@H]1CCCO1	2031139	XVYHFICIWQBZDI-SSDOTTSWSA-N	130.187	0.938	0	50	ACAA	
CC(=O)OC[C@H](C)OC(C)=O	2034328	MLHOXUWWKVQEJB-YFKPBYRVSA-N	160.169	0.501	0	50	ACAA	endogenous,in-man
O=C(O)[C@H]1[C@H](C(=O)O)C1(Cl)Cl	3121383	RPCDSJZGXPPDGQ-JCYAYHJZSA-N	198.989	0.576	0	50	ACAA	
CN(CC(=O)O)Cc1ccccn1	4478359	ZWHPSRPVBRXIJM-UHFFFAOYSA-N	180.207	0.598	0	50	ACAA	in-vitro
CC(C)C(=O)N1CCC[C@@H]1C(=O)O	11890638	WKQUFVTUGGLNNO-SSDOTTSWSA-N	185.223	0.718	0	50	ACAA	in-vitro
C[C@H](N)C(=O)NC1CCCC1	11957334	FKQVZJBUPCYIJN-LURJTMIESA-N	156.229	0.392	0	50	ACAA	in-vitro
CCO[C@H](C)C(=O)O	19483797	XBHQOMRKOUANQQ-SCSAIBSYSA-N	118.132	0.496	0	50	ACAA	in-vitro
COC(=O)[C@H](N)C1CCC1	26896530	WPMQPLHPHZACOB-ZCFIWIBFSA-N	143.186	0.287	0	50	ACAA	in-vitro
Nc1ccsc1CO	30678144	OWSDIEUZWGLGAG-UHFFFAOYSA-N	129.184	0.823	0	50	ACAA	
COC(=O)[C@H]1CC2CCN1CC2	33947506	FAQLMHAFLWKSHD-MRVPVSSYSA-N	169.224	0.644	0	50	ACAA	
C1C[C@H]2CNC[C@@H]12	72208618	NEOIOGUWEUTYIH-OLQVQODUSA-N	97.161	0.616	0	50	ACAA	in-vitro
CCOC(=O)C1(F)[C@H]2CC(N)C[C@@H]21	100771254	ZUQKXXIHAPJOLT-BASCLOEGSA-N	187.214	0.625	0	50	ACAA	
C[C@@H]1CNCC1(F)F	107263036	RFVCPSBRCPBAFS-SCSAIBSYSA-N	121.130	0.861	0	50	ACAA	in-vitro
C[C@H](N)CCC(=O)N[C@H](C)CCO	133262759	IZPAZPHKMZRUNP-JGVFFNPUSA-N	188.271	0.001	0	50	ACAA	
CC[C@H]1CN(C)[C@@H]1C(=O)O	200619138	GIYAAEWDHLFROB-WDSKDSINSA-N	143.186	0.411	0	50	ACAA	
NCC[C@@H]1CN(CC2CCC2)CCO1	216070059	CUKQLBPGKFRLFP-LLVKDONJSA-N	198.310	0.836	0	50	ACAA	
C[C@H]1CN([C@H](C)CO)C[C@@H](C)O1	306176076	NEIWJLPHCXCFIN-HLTSFMKQSA-N	173.256	0.476	0	50	ACAA	
CN(C)[C@@H]1C[C@H](N)C1(C)C	307667892	POOAEGFASWJIKL-NKWVEPMBSA-N	142.246	0.674	0	50	ACAA	
Nc1cnc(-n2nccn2)c(Cl)c1	328578696	SPVSXXFBKUTYGT-UHFFFAOYSA-N	195.613	0.898	0	50	ACAA	
CNC12CC(C1)C2	669370837	ZSDHJVSLDBAWFH-UHFFFAOYSA-N	97.161	0.758	0	50	ACAA	
CCC(=O)Nc1ncc(C(=O)O)o1	725256320	DNACABDTGQHQDK-UHFFFAOYSA-N	184.151	0.721	0	50	ACAA	
N[C@@H](c1ccsc1)[C@@]1(O)CCOC1	958527665	CSUKPXGISKQULG-DTWKUNHWSA-N	199.275	0.899	0	50	ACAA	
C[C@@H](O)Cn1ccnc1-c1cnc[nH]1	1875250828	KNJASABEYCPBQZ-SSDOTTSWSA-N	192.222	0.654	0	50	ACAA	
N[C@H](C(=O)O)[C@H](O)c1ccccc1	34162	VHVGNTVUSQUXPS-JGVFFNPUSA-N	181.191	0.132	0	50	ACAA	endogenous,in-man
Cc1ccccc1C(=O)NCC(=O)O	389513	YOEBAVRJHRCKRE-UHFFFAOYSA-N	193.202	0.809	0	50	ACAA	endogenous,in-man
CCc1cc(N)nc(C)n1	1736158	ZFZGZMGKKUHSTG-UHFFFAOYSA-N	137.186	0.930	0	50	ACAA	in-vitro
C1CSCCN1	1847752	BRNULMACUQOKMR-UHFFFAOYSA-N	103.190	0.323	0	50	ACAA	in-vitro
COC(=O)[C@@H](O)CC(C)C	1849640	JOSNYUDSMPILKL-LURJTMIESA-N	146.186	0.566	0	50	ACAA	endogenous,in-man
CCCCCCNC(=S)NN	2169726	JYGCXTZCHMEVCG-UHFFFAOYSA-N	175.301	0.905	0	50	ACAA	in-vitro
Nc1nnc(-c2ccco2)o1	2383174	RNARLYVZVOWYHW-UHFFFAOYSA-N	151.125	0.912	0	50	ACAA	
N[C@@H]1CC=CC[C@@H]1C(=O)O	2526821	CQINMZNDBYQHKR-NTSWFWBYSA-N	141.170	0.365	0	50	ACAA	in-vitro
CC(C)CN[C@H]1CCS(=O)(=O)C1	3865821	QODRMDYLPGFPRH-QMMMGPOBSA-N	191.296	0.419	0	50	ACAA	in-vitro
COc1cccc(C(N)=O)c1	4521662	VKPLPDIMEREJJF-UHFFFAOYSA-N	151.165	0.794	0	50	ACAA	in-vivo
NC(=O)C12CC3C[C@H]1[C@H]2C3	4558273	ARRMFGCGCHTSDF-UHIJFOHLSA-N	137.182	0.518	0	50	ACAA	
C[C@H]1C[C@H]1CO	6066669	SHEINYPABNPRPM-WHFBIAKZSA-N	86.134	0.635	0	50	ACAA	in-vitro
Cn1cnc2cccnc21	6397251	XAUBEYHIVLSHOG-UHFFFAOYSA-N	133.154	0.968	0	50	ACAA	in-vitro
CNC(=O)c1cccc(F)c1N	16696894	XUPIMWRWXRQZEO-UHFFFAOYSA-N	168.171	0.768	0	50	ACAA	in-vitro
C[C@H]1CO[C@H](C)CN1	20282330	RPSYMAMREDJAES-NTSWFWBYSA-N	115.176	0.383	0	50	ACAA	in-vitro
CN1CC[C@@H](CC(=O)O)C1	20438831	GXZULSXLGWEQFS-LURJTMIESA-N	143.186	0.413	0	50	ACAA	in-vitro
O=C(NC1CC1)n1ccnc1	32628584	LTAYWLLTFNNMDQ-UHFFFAOYSA-N	151.169	0.603	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCC[C@@H]1O	34239675	XMPIOOIEGQJDKJ-WDSKDSINSA-N	144.170	0.320	0	50	ACAA	in-vitro
NCc1cnc(C(F)(F)F)nc1	35322952	SQBUZKFCCIEMGY-UHFFFAOYSA-N	177.129	0.954	0	50	ACAA	
O=C(CO)C1(O)CCCCC1	43199248	WDUYKKAPKIGBCK-UHFFFAOYSA-N	158.197	0.243	0	50	ACAA	
COC(=O)c1cnc2c(c1)CC(=O)N2	44712785	PPNWTWTYMLDULE-UHFFFAOYSA-N	192.174	0.363	0	50	ACAA	in-vitro
CS(=O)(=O)c1cccc(CCN)c1	57937761	OIWYCAKEVPDNNP-UHFFFAOYSA-N	199.275	0.591	0	50	ACAA	in-vitro
Cc1nn(C)c(C(=O)O)c1C	82842942	WOPRYIVMIKGIGV-UHFFFAOYSA-N	154.169	0.735	0	50	ACAA	in-vitro
C[C@@H]1COC[C@@H](CC(=O)O)O1	137254662	DULDIFHRRJDMTR-PHDIDXHHSA-N	160.169	0.265	0	50	ACAA	
C[C@@H](C(=O)O)N1CCC1	140704257	UFAWZEXRUMEVNX-YFKPBYRVSA-N	129.159	0.165	0	50	ACAA	
CC(C)n1ncc(N)c1C(=O)O	223249126	VSNMZZJQVHOMGV-UHFFFAOYSA-N	169.184	0.744	0	50	ACAA	
C1CC2(C1)CN[C@@H]1COC[C@H]12	299805304	HSHQTJIPOQZBLR-HTQZYQBOSA-N	153.225	0.775	0	50	ACAA	
CCN1[C@@H](C)CN(C(C)=O)C[C@H]1C	640609221	LUPIIWFNAMXCHM-DTORHVGOSA-N	184.283	0.947	0	50	ACAA	
COC(=O)[C@H]1C[C@@H]2[C@@H](N)C[C@H]2C1	675070480	ZOGXLRQFAOGUOU-NGJRWZKOSA-N	169.224	0.533	0	50	ACAA	
COC[C@@H](N)C1(O)CC(C)(C)C1	958528361	QEOCEUIPZCXIMB-SSDOTTSWSA-N	173.256	0.511	0	50	ACAA	
F[C@@]12CC[C@H]1CNC2	1083803676	MUTADNJOTHJWLX-NTSWFWBYSA-N	115.151	0.708	0	50	ACAA	
CCNc1nnc(-c2cccnn2)[nH]1	1775985728	NPOMSIGTMXILDG-UHFFFAOYSA-N	190.210	0.694	0	50	ACAA	
COC[C@@]12CCCO[C@@H]1CNC2	1875329219	KUQBDEZCETZNEJ-BDAKNGLRSA-N	171.240	0.401	0	50	ACAA	
CC(C)(C)NC(N)=S	167242	RYOCWONLFFPYMN-UHFFFAOYSA-N	132.232	0.618	0	50	ACAA	in-vitro
N[C@@H](CC(=O)O)c1cccnc1	1471037	QOTCEJINJFHMLO-ZETCQYMHSA-N	166.180	0.556	0	50	ACAA	biogenic,in-vitro
Cc1cc(S(=O)(=O)O)ccc1N	1683627	WQTCZINVPXJNEL-UHFFFAOYSA-N	187.220	0.824	0	50	ACAA	in-vitro
O=C(O)[C@@]12CC[C@@H](CC1=O)C2	1854901	ZKMOOBXRINLMKZ-YLWLKBPMSA-N	154.165	0.830	0	50	ACAA	
Nc1ccnc(C(=O)O)c1	2456180	JRZBTJVSAANBEV-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
CNc1ncccc1C(=O)O	4228119	SMYTUBMIBZOXTH-UHFFFAOYSA-N	152.153	0.822	0	50	ACAA	in-vitro
C[C@@H]1CN(CCC(=O)O)C[C@@H](C)O1	4502686	LVBUHTVOMGQXPA-HTQZYQBOSA-N	187.239	0.570	0	50	ACAA	
C1CC[C@H]2OCCN[C@@H]2C1	6658108	AGYZKRGPZJEWPN-HTQZYQBOSA-N	141.214	0.917	0	50	ACAA	
O=c1[nH]c2cccnc2[nH]1	11919566	PGDIPOWQYRAOSK-UHFFFAOYSA-N	135.126	0.251	0	50	ACAA	in-vitro
COC(=O)c1ccc(C(=O)O)cn1	12370912	QRSXLMSDECGEOU-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	biogenic,in-vitro
CC(C)(C)OC(=O)N1CC[C@@H]1CN	16083193	XTIGSUFOTRCYOO-SSDOTTSWSA-N	186.255	0.955	0	50	ACAA	in-vitro
Nc1cc(C2CC2)ncn1	18899215	HYXLQVUEUHPYGV-UHFFFAOYSA-N	135.170	0.936	0	50	ACAA	
COc1ncccc1C(=N)NO	19471102	RAYUQMMNNYGOOE-UHFFFAOYSA-N	167.168	0.394	0	50	ACAA	
CNc1nc2ccccc2[nH]c1=O	20096055	BODZXBWSMXLOKB-UHFFFAOYSA-N	175.191	0.965	0	50	ACAA	
O=C1CC[C@@H](C(=O)O)S1	34570050	PYSNMSYPRJCMOU-VKHMYHEASA-N	146.167	0.493	0	50	ACAA	in-vitro
O=Cc1ccnc(C=O)c1	38881651	ZZULRCCPNVVEFS-UHFFFAOYSA-N	135.122	0.707	0	50	ACAA	in-vitro
COc1cnc(C(=O)O)cn1	40448539	YVGVOPNUEFTVQO-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
CNc1cc(C)n(C)n1	66339084	AQUXBPZGVWSPHB-UHFFFAOYSA-N	125.175	0.770	0	50	ACAA	in-vitro
O=C1NCc2nc(Cl)ccc21	77054730	HEXPQVGOXFMHOA-UHFFFAOYSA-N	168.583	0.978	0	50	ACAA	in-vitro
Cn1cc([N+](=O)[O-])c(C=O)n1	144172452	LTDRJEUPCWOBPP-UHFFFAOYSA-N	155.113	0.141	0	50	ACAA	
CC(C)O[C@]1(CN)CCOC1	161753436	AXNQBOKXLKRJLX-QMMMGPOBSA-N	159.229	0.529	0	50	ACAA	
CC[C@H](O)CNC(=O)c1cccn1C	230021989	HCXLDNYITAZOJD-QMMMGPOBSA-N	196.250	0.526	0	50	ACAA	
Nc1ccccc1O[C@H]1CC(=O)N1	299805164	APNCFNIALBXINB-VIFPVBQESA-N	178.191	0.494	0	50	ACAA	
Cc1cc(=O)n(C(C)(C)C)c(=O)[nH]1	392971	ZXURPSNWUDKNAH-UHFFFAOYSA-N	182.223	0.600	0	50	ACAA	
O=C(O)C[C@H]1CCCC1=O	403346	OLLLIBGOZUPLOK-RXMQYKEDSA-N	142.154	0.830	0	50	ACAA	in-vitro
N[C@@H](CC1CC1)C(=O)O	405158	XGUXJMWPVJQIHI-YFKPBYRVSA-N	129.159	0.198	0	50	ACAA	in-vitro
C=COC(=O)C=C	1680391	BLCTWBJQROOONQ-UHFFFAOYSA-N	98.101	0.859	0	50	ACAA	
O=C(O)c1cccnn1	1702762	RUUOPSRRIKJHNH-UHFFFAOYSA-N	124.099	0.175	0	50	ACAA	in-vitro
NC(=O)[C@@H](CO)c1ccccc1	2046329	JJCZGVLYNIVKKD-QMMMGPOBSA-N	165.192	0.248	0	50	ACAA	
CCOC(=O)C(F)(F)[C@@H](O)OCC	4255761	DCDGEVPPIDIMON-YFKPBYRVSA-N	198.165	0.540	0	50	ACAA	in-vitro
COc1c(N)cccc1C(=O)O	12956805	ZBQFWVIYNLHFMO-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	in-vitro
COC(=O)c1cccc2c1CC(=O)N2	22005715	FBKDEECWCACPLH-UHFFFAOYSA-N	191.186	0.968	0	50	ACAA	in-vitro
Cn1c(C(=O)O)c[nH]c1=S	33650423	LFWHYTJUOBEPMU-UHFFFAOYSA-N	158.182	0.781	0	50	ACAA	in-vitro
NCc1cc(N)ccc1F	39118537	IAPWZQWCTVUHEA-UHFFFAOYSA-N	140.161	0.867	0	50	ACAA	
CC1(CN)CCOCC1	61673939	ORECGNYKJRNVMQ-UHFFFAOYSA-N	129.203	0.762	0	50	ACAA	in-vitro
CN1CC[C@@]2(CCNC2)C1	88248173	OQHQOOLVQDEIGL-MRVPVSSYSA-N	140.230	0.302	0	50	ACAA	in-vitro
NC(=O)c1ccc(F)c(O)c1	95712967	MSBIOIQQTYCMGS-UHFFFAOYSA-N	155.128	0.630	0	50	ACAA	
O=C(O)[C@H]1CC[C@@H](CO)CC1	100023564	VQMIUUBKKPIDBN-LJGSYFOKSA-N	158.197	0.870	0	50	ACAA	
CCOC(=O)[C@@]1(Cl)C[C@@H]1C(=O)O	220405197	NVMKAMNKYMSYIQ-CLZZGJSISA-N	192.598	0.632	0	50	ACAA	
O=C1[C@@H]2[C@@H]3[C@@H]4C(=O)[C@H]5[C@@H]([C@@H]14)[C@H]2[C@@H]53	247714450	MLZTZTWAMUYKQH-WVTHFLGGSA-N	160.172	0.122	0	50	ACAA	
C1CC2(C1)CCNCCO2	958720343	RPSLNWPESDDQRY-UHFFFAOYSA-N	141.214	0.919	0	50	ACAA	
NC(=O)Cc1ccccn1	394911	UXVCEKRAZBZVSL-UHFFFAOYSA-N	136.154	0.109	0	50	ACAA	
Cc1ccccc1C[C@H](N)C(=O)O	406141	NHBKDLSKDKUGSB-VIFPVBQESA-N	179.219	0.949	0	50	ACAA	in-vitro
CC(C)[C@@H](N)C(=O)O	896156	KZSNJWFQEVHDMF-SCSAIBSYSA-N	117.148	0.054	0	50	ACAA	endogenous,in-vitro
CC(C)(C)OC(=O)N1CC(=O)C1	1442943	VMKIXWAFFVLJCK-UHFFFAOYSA-N	171.196	0.806	0	50	ACAA	in-vitro
CNC1=N[C@@H]2CCCC[C@@H]2O1	1694108	BHOYTPLTOGANMK-RQJHMYQMSA-N	154.213	0.903	0	50	ACAA	
Nc1cccccc1=O	2034019	PIOPKWFBKZTUMS-UHFFFAOYSA-N	121.139	0.629	0	50	ACAA	
O[C@H]1CN(Cc2ccccc2)C[C@@H]1O	2572368	QJRIUWQPJVPYSO-QWRGUYRKSA-N	193.246	0.224	0	50	ACAA	in-vitro
O=C([C@@H]1CCCNC1)N1CCCCC1	4287434	OSZRYTYCKGZYLB-SNVBAGLBSA-N	196.294	0.999	0	50	ACAA	in-vitro
CCN1CCC[C@@H](CO)C1	15635478	UFFXQKBVALLYQW-MRVPVSSYSA-N	143.230	0.711	0	50	ACAA	in-vitro
O=C1NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12	16991360	GPIUUMROPXDNRH-UMRXKNAASA-N	163.176	0.081	0	50	ACAA	
CC(C)NC[C@@H]1CCC(=O)N1	19087928	YTMRRRDTUWKIOJ-ZETCQYMHSA-N	156.229	0.263	0	50	ACAA	
CCn1ncnc1[C@@H](N)C1CC1	19092773	PJRQWSHVFFLUPY-ZETCQYMHSA-N	166.228	0.708	0	50	ACAA	in-vitro
CC(C)[C@H]1N[C@@H](C(=O)O)CS1	19517818	MZCNGVXYLYQSTG-RITPCOANSA-N	175.253	0.758	0	50	ACAA	
c1cc([C@@H]2CCNC2)n[nH]1	19686655	NQUKCXGPCOPNRA-ZCFIWIBFSA-N	137.186	0.487	0	50	ACAA	
Cc1c[nH]c(=O)c(N)c1	21981964	LLMWKBGTHYWHGU-UHFFFAOYSA-N	124.143	0.266	0	50	ACAA	in-vitro
Nc1cnoc1	26510219	CVCYZCBJCQXUCN-UHFFFAOYSA-N	84.078	0.257	0	50	ACAA	in-vitro
OCc1nc(-c2ccncc2)no1	29866050	ZINMZWYBMIZQEP-UHFFFAOYSA-N	177.163	0.624	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)CN(CCN)C1	32445486	GQSWLZPKSPRYJI-DTORHVGOSA-N	156.273	0.923	0	50	ACAA	in-vitro
O=Cc1cnc(Cl)cn1	85221111	UIKDIRUDGAKSGG-UHFFFAOYSA-N	142.545	0.943	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H](O)CC[C@H]1O	101365630	LYZMKCWNBRTLTJ-DSYKOEDSSA-N	130.187	0.528	0	50	ACAA	
O=Cc1cc[nH]c1C(=O)O	116336736	NJRUWAYATMLQBR-UHFFFAOYSA-N	139.110	0.525	0	50	ACAA	
NCC[C@H]1CCN(c2ncccn2)C1	160024530	JGUREBGQBOKXDH-VIFPVBQESA-N	192.266	0.652	0	50	ACAA	
O=C(O)Cn1cnc(Cl)n1	216630792	XSFLDYOEYMCYCL-UHFFFAOYSA-N	161.548	0.016	0	50	ACAA	
O=C1[C@@H]2[C@H]3[C@@H]4C(=O)[C@H]5[C@@H]([C@@H]14)[C@H]2[C@H]35	247714445	MLZTZTWAMUYKQH-CXEPUCLZSA-N	160.172	0.122	0	50	ACAA	
CC1(N2CC[C@@H](O)C2)CCNCC1	601012570	NVGPGKPLCXFRNV-SECBINFHSA-N	184.283	0.195	0	50	ACAA	
CCc1n[nH]cc1N1CCC(O)CC1	685948668	SSEDJBVZUCLMQV-UHFFFAOYSA-N	195.266	0.933	0	50	ACAA	
CC(=O)NC[C@@H](O)c1cncs1	1634635296	NJNHSOYPJFBCJS-ZCFIWIBFSA-N	186.236	0.313	0	50	ACAA	
OC[C@@H]1CCNC12CCC2	1857780023	VVVMYLQMFYDXCK-ZETCQYMHSA-N	141.214	0.511	0	50	ACAA	
COc1cc(OC)nc(N)n1	132738	LVFRCHIUUKWBLR-UHFFFAOYSA-N	155.157	0.076	0	50	ACAA	in-vitro
O=C1CN=C(c2ccccc2)O1	270553	QKCKCXFWENOGER-UHFFFAOYSA-N	161.160	0.990	0	50	ACAA	in-vitro
C[C@@H](C[C@H](C)C(=O)O)C(=O)O	401413	VIWYMIDWAOZEAZ-WHFBIAKZSA-N	160.169	0.818	0	50	ACAA	
c1cn[nH]c1	895257	WTKZEGDFNFYCGP-UHFFFAOYSA-N	68.079	0.410	0	50	ACAA	in-vivo
CN(C)CNC(=O)c1ccccc1	1580610	VEROGXNNWXHGRF-UHFFFAOYSA-N	178.235	0.936	0	50	ACAA	
COC(=O)[C@H]1CC[C@H]1C(=O)O	1721559	DLSMGFKPSMYVFW-UHNVWZDZSA-N	158.153	0.270	0	50	ACAA	in-vitro
Cc1cc(O)no1	2030961	KGVPNLBXJKTABS-UHFFFAOYSA-N	99.089	0.689	0	50	ACAA	in-vitro
CC[C@H]1CO[C@H](C)CN1	2650220	MNGOCGNQLBTUAX-RQJHMYQMSA-N	129.203	0.773	0	50	ACAA	in-vitro
Cc1nccc(=O)[nH]1	18038081	QWIDYOLZFAQBOB-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	in-vitro
Cc1nccn1CC(=O)O	19702780	DKLNXONACKSAQI-UHFFFAOYSA-N	140.142	0.276	0	50	ACAA	in-vitro
CC(C)N1CCC[C@H]1CN	19843294	GDRVIRMOAGAAGC-QMMMGPOBSA-N	142.246	0.818	0	50	ACAA	in-vitro
O=C(O)CCNC(=O)c1ccc[nH]1	20214475	WRPNGIQRAJOIRC-UHFFFAOYSA-N	182.179	0.219	0	50	ACAA	
C[C@@H]1CC(=O)CCO1	34268630	MQOPUXINXNVMKJ-RXMQYKEDSA-N	114.144	0.754	0	50	ACAA	in-vitro
Cc1ccc(NCCO)c(N)c1	37401313	UJQWZYXUFJKZSP-UHFFFAOYSA-N	166.224	0.981	0	50	ACAA	
N[C@@H](CO)c1ccc(Cl)nc1	83272026	ZZRYQEVGEQGEAS-LURJTMIESA-N	172.615	0.727	0	50	ACAA	
O=CN[C@H]1C(=O)Nc2ccccc21	100709570	QGLIHMDCODAHHH-MRVPVSSYSA-N	176.175	0.426	0	50	ACAA	
CCCC(=O)[C@@H]1C(=O)C[C@H](C)OC1=O	102942758	WDNSVQDFZXRALY-IMTBSYHQSA-N	198.218	0.876	0	50	ACAA	
O=Cc1cnn2c(O)ccnc12	149411444	QEFUMUFVMQKGDY-UHFFFAOYSA-N	163.136	0.247	0	50	ACAA	
CC(C)c1noc([C@@H]2C[C@H](O)CN2)n1	163670171	UHVLXRZCDLJRHO-BQBZGAKWSA-N	197.238	0.588	0	50	ACAA	
C1CN=C(N2CCNCC2)SC1	169676222	YJSGVNAPXMUDPT-UHFFFAOYSA-N	185.296	0.385	0	50	ACAA	
CS(=O)(=O)c1ccnc(N)c1	170639650	SSXKPDMMYAVGHK-UHFFFAOYSA-N	172.209	0.067	0	50	ACAA	in-vitro
N[C@H]1COCC(F)(F)C1	222508696	RQKUDMMYRXKFBS-SCSAIBSYSA-N	137.129	0.369	0	50	ACAA	
N#CNc1ccc2nccn2n1	253496027	ZGRGWYOCXWPULG-UHFFFAOYSA-N	159.152	0.622	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C	307723757	WENQXHDPCKZFMH-XLPZGREQSA-N	169.224	0.855	0	50	ACAA	
CN1CC[C@@H]2CCNC[C@@H]2C1=O	1875330145	PSSGWNZSTVASHK-YUMQZZPRSA-N	168.240	0.074	0	50	ACAA	
OC[C@H]1CCC[C@@H](CO)C1	394806	LUSFFPXRDZKBMF-OCAPTIKFSA-N	144.214	0.777	0	50	ACAA	
CC1(C)[C@@H]2CCC(=O)[C@@]1(C)NC2=O	402406	IJVVJJPJJAOLKI-LHLIQPBNSA-N	181.235	0.880	0	50	ACAA	
O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1	1036885	LMNPKIOZMGYQIU-UHFFFAOYSA-N	180.085	0.082	0	50	ACAA	
Nc1ncc(Cl)cn1	1402616	OQZMDDKDHRIGDY-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	
COC(C)=O	1597766	KXKVLQRXCPHEJC-UHFFFAOYSA-N	74.079	0.179	0	50	ACAA	endogenous,in-man
C=CC(=O)NC(C)C	1718295	QNILTEGFHQSKFF-UHFFFAOYSA-N	113.160	0.697	0	50	ACAA	in-vitro
NC1(C(=O)O)CCSCC1	4276629	WIPRZHGCPZSPLJ-UHFFFAOYSA-N	161.226	0.296	0	50	ACAA	biogenic
Cc1cccnc1S(=O)(=O)O	6088373	PQDKQNSTGLBIAT-UHFFFAOYSA-N	173.193	0.637	0	50	ACAA	in-vitro
C[C@H]1CN([C@@H](C)C(=O)O)C[C@@H](C)O1	11798215	MXAGXWIBRZPNRW-RNJXMRFFSA-N	187.239	0.569	0	50	ACAA	in-vitro
Cn1nccc1/C=C/C(=O)O	12395557	FLMCGVRZSZMFDQ-NSCUHMNNSA-N	152.153	0.518	0	50	ACAA	in-vitro
Cn1cnc2nc(Cl)nc(O)c21	17820520	HTRDGUDBXFNIOU-UHFFFAOYSA-N	184.586	0.722	0	50	ACAA	
Nc1ncnc2ncncc12	20981217	PSYGVOQINLFTHK-UHFFFAOYSA-N	147.141	0.002	0	50	ACAA	in-vitro
O=C(O)C1CC2(CNC2)C1	32629363	ACGZSACKMXZHNC-UHFFFAOYSA-N	141.170	0.071	0	50	ACAA	in-vitro
O=C1CC[C@H](C(F)(F)F)N1	34626360	BKONNPBZAYHNOV-GSVOUGTGSA-N	153.103	0.827	0	50	ACAA	
CC1(CO)CSC1	34743435	DGKBZCVRJYWBAE-UHFFFAOYSA-N	118.201	0.732	0	50	ACAA	in-vitro
C[C@@H]1CN(C)[C@H](C)C[C@H]1N	36907425	QDZDLPPKTNOOAE-BWZBUEFSSA-N	142.246	0.674	0	50	ACAA	in-vitro
C[C@]1(CO)CC=CC[C@H]1CO	38265485	XJINJMKZLVQZML-DTWKUNHWSA-N	156.225	0.944	0	50	ACAA	
O=C(O)COc1ccncc1	39191456	CXSWUHSEGMQERG-UHFFFAOYSA-N	153.137	0.545	0	50	ACAA	
Nc1ccnnc1Cl	40448770	MCWXCHZBZFOHFB-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
Cc1nc([C@@H]2CCCN2)n[nH]1	48630552	NYWMQSMKGVCQED-LURJTMIESA-N	152.201	0.538	0	50	ACAA	in-vitro
CNc1nc(N)cs1	97436726	OLHBYRXKAZUUMO-UHFFFAOYSA-N	129.188	0.767	0	50	ACAA	
O=S1(=O)[C@H]2CC=C[C@H]1CC[C@@H]2O	102970233	QIVNWKYDTXGSAN-FXQIFTODSA-N	188.248	0.253	0	50	ACAA	
N[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1CO	117833166	PDEGCYLJROJFDB-RULNZFCNSA-N	139.198	0.128	0	50	ACAA	
CN1CC2(CC(N)C2)C1	142832410	IAVHCGQKTSXTSC-UHFFFAOYSA-N	126.203	0.039	0	50	ACAA	
C1=C[C@]2(CCCNC2)OC1	144156613	VOELNRPOSCWWQO-QMMMGPOBSA-N	139.198	0.695	0	50	ACAA	
COC(=O)c1cc([Si](C)(C)C)[nH]n1	169917707	JYQSBWRFQHDWHL-UHFFFAOYSA-N	198.298	0.742	0	50	ACAA	
NCCCNc1nccc(Cl)n1	219735262	YRSLPTSNKSCISN-UHFFFAOYSA-N	186.646	0.891	0	50	ACAA	
CCOC1(c2nccn2C)CNC1	720405279	NSJCDZHVJNYRSE-UHFFFAOYSA-N	181.239	0.255	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@@H]1COC	1875379774	WNDPPTIWJHFIGU-RQJHMYQMSA-N	155.197	0.324	0	50	ACAA	
N[C@@H]1CCCC[C@H]1O	152724	PQMCFTMVQORYJC-PHDIDXHHSA-N	115.176	0.249	0	50	ACAA	in-vitro
NC(=O)c1cccc(N)c1	157165	GSCPDZHWVNUUFI-UHFFFAOYSA-N	136.154	0.368	0	50	ACAA	in-vivo
CCOC(=O)CN(C)C	388610	BGCNBOFPABQGNG-UHFFFAOYSA-N	131.175	0.111	0	50	ACAA	in-vitro
O=C(O)[C@H](O)c1cccc(F)c1	1699455	HNUJOYMRHWMPOM-SSDOTTSWSA-N	170.139	0.944	0	50	ACAA	
O=C(O)CCn1ccccc1=O	1729753	FGXRKDZZPDMPAQ-UHFFFAOYSA-N	167.164	0.323	0	50	ACAA	in-vitro
COc1ccc(C(=O)O)cn1	3880836	NVDJVEQITUWZDT-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	in-man
CC(=O)C(C)(C)N	4343299	KNDSDAUZINPACQ-UHFFFAOYSA-N	101.149	0.313	0	50	ACAA	in-vitro
COC(=O)CSCC(=O)OC	5700874	ZQUQLLPRRJVUES-UHFFFAOYSA-N	178.209	0.066	0	50	ACAA	
COC(=O)C[C@H]1CCCN1	14684367	QVQOWGPBRKRAOW-ZCFIWIBFSA-N	143.186	0.302	0	50	ACAA	in-vitro
C[C@H](N)C1CCN(C)CC1	19091008	YYBLKINSGHLYAR-ZETCQYMHSA-N	142.246	0.675	0	50	ACAA	in-vitro
COCC1(CN)CC1	19091823	GLLBCNNWOPIIOD-UHFFFAOYSA-N	115.176	0.372	0	50	ACAA	in-vitro
CN(C)[C@@H](CN)c1ccco1	19362026	AZJFCUDCKGDHOQ-ZETCQYMHSA-N	154.213	0.841	0	50	ACAA	in-vitro
C1C[C@@]2(CCOC2)CN1	20439296	UGQAXUDFJWQPHM-SSDOTTSWSA-N	127.187	0.386	0	50	ACAA	in-vitro
Cc1nc(C(=O)NC2CC2)co1	22606269	FSCOQNUMSUWOOT-UHFFFAOYSA-N	166.180	0.875	0	50	ACAA	
c1cc([C@H]2CNCCO2)ccn1	28531660	GFTUMNQJJFHZIQ-SECBINFHSA-N	164.208	0.743	0	50	ACAA	
O=C(O)c1cccc2n[nH]nc12	34064733	KFJDQPJLANOOOB-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
O=C(O)/C=C/c1c[nH]cn1	34633903	LOIYMIARKYCTBW-OWOJBTEDSA-N	138.126	0.508	0	50	ACAA	endogenous,investigational
Nc1ccccc1/C=C/S(N)(=O)=O	71773665	SPRKIHUOEGKQAL-AATRIKPKSA-N	198.247	0.528	0	50	ACAA	
Cc1cnncc1C(=O)O	76914606	JGJUEUVYZDSDES-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
O=C(O)[C@H]1Cc2nccn2C1	82407836	LVDIWOAWCUVNEP-YFKPBYRVSA-N	152.153	0.140	0	50	ACAA	
c1c[nH]c([C@H]2CNCCO2)n1	82842366	KMGHOGSBGFJQQC-ZCFIWIBFSA-N	153.185	0.071	0	50	ACAA	in-vitro
O[C@@H]1CNCCC12CC2	84309746	UTLJTKFPIYWIRV-ZCFIWIBFSA-N	127.187	0.121	0	50	ACAA	in-vitro
CCOC(=O)c1ncccc1O	95201960	NNYREQBXDUEBDD-UHFFFAOYSA-N	167.164	0.964	0	50	ACAA	
N#C[C@H]1C[C@@H]1C(=O)O	118355465	MFCBCXRMDAOFOT-DMTCNVIQSA-N	111.100	0.231	0	50	ACAA	in-vitro
N[C@@H]1C[C@@H]2CC[C@@H]21	143614548	GXYVVNBJMUBALU-HCWXCVPCSA-N	97.161	0.744	0	50	ACAA	
CC(C)(C)S(=O)(=O)C1CNC1	147928879	GZAMRSKAEHMFHG-UHFFFAOYSA-N	177.269	0.172	0	50	ACAA	
COC(=O)C[C@@H]1CNCC[C@@H]1C	260976887	MGOYZIYHCVPAJF-JGVFFNPUSA-N	171.240	0.795	0	50	ACAA	
NCC12C3C4C1C1C2C3C41F	329780368	PNRQQYFLVSRYQH-UHFFFAOYSA-N	151.184	0.405	0	50	ACAA	
Cn1cccc1C(=O)N[C@H]1C[C@@H](O)C1	334813624	SJLRZHRYMNITLJ-OCAPTIKFSA-N	194.234	0.278	0	50	ACAA	
CCc1n[nH]cc1N(C)C[C@H](C)O	685948461	OMJUAZAOCQNBNH-ZETCQYMHSA-N	183.255	0.789	0	50	ACAA	
O=C(O)[C@]12CC[C@H]1CCCN2	1857779914	ZYABWMLKBNRGTI-SVRRBLITSA-N	155.197	0.603	0	50	ACAA	
CCCNC(=O)C1CC1	2171118	ATADNMCXCXUSOW-UHFFFAOYSA-N	127.187	0.923	0	50	ACAA	
Cc1cccc(S(=O)(=O)N2CC2)c1	3122825	DFNSRHLHJWUDTH-UHFFFAOYSA-N	197.259	0.999	0	50	ACAA	
C=CN1CCCC1=O	3590964	WHNWPMSKXPGLAX-UHFFFAOYSA-N	111.144	0.752	0	50	ACAA	in-vitro
NCCC1(C(=O)O)CC1	4202472	BFKGCGPIFIWAKG-UHFFFAOYSA-N	129.159	0.200	0	50	ACAA	in-vitro
N[C@H](CC(=O)O)c1ccco1	4240807	YIKVKIOGYSPIMP-RXMQYKEDSA-N	155.153	0.754	0	50	ACAA	in-vitro
Cc1nc(CCN)nc2c1CCC2	19088226	TYKMYROQWMRDOW-UHFFFAOYSA-N	177.251	0.775	0	50	ACAA	in-vitro
CCNCC(=O)OCC	20033079	NRMPJIHWGVBZBB-UHFFFAOYSA-N	131.175	0.159	0	50	ACAA	in-vitro
COC1(OC)CC(C(=O)O)C1	39066897	FUBIHPWDLJCHSB-UHFFFAOYSA-N	160.169	0.470	0	50	ACAA	in-vitro
O=c1[nH]cnc2sncc12	82407492	HIYCYXBDQNHAGJ-UHFFFAOYSA-N	153.166	0.380	0	50	ACAA	in-vitro
CC(C)(C)NC(=O)/C=C\C(=O)O	101122887	SATFHIXOSISRKW-PLNGDYQASA-N	171.196	0.542	0	50	ACAA	
O=C1O[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@@H]3CO	104309299	PLQZGYNJIGZRKY-PVFLNQBWSA-N	168.192	0.176	0	50	ACAA	
CC1(C)COC(=O)N1C1CCNCC1	149193966	ACEFAAYVGLZSAY-UHFFFAOYSA-N	198.266	0.969	0	50	ACAA	
CC(=O)NCc1cncs1	164564358	RJXVMUHIPJEEJM-UHFFFAOYSA-N	156.210	0.779	0	50	ACAA	
C[C@@H]1NC[C@@H]1NC(=O)OC(C)(C)C	197355834	LXXPLHYWFLINDJ-BQBZGAKWSA-N	186.255	0.871	0	50	ACAA	
CC1(N)CC(F)C1	201246527	BUZKXSHHVXPYOY-UHFFFAOYSA-N	103.140	0.836	0	50	ACAA	
O=COC[C@H]1[C@H]2C[C@@H]3[C@H]([C@H]2OC=O)[C@H]31	257355810	CTYNJJUUOTVMEB-NESWFBESSA-N	196.202	0.213	0	50	ACAA	
N[C@H]1CC[C@H]2CC[C@H]1OC2	685939330	AJPGPURBPUNETK-BIIVOSGPSA-N	141.214	0.903	0	50	ACAA	
CON(C)C1CN(c2cnccn2)C1	952995394	KUJWIFWZHCFAMK-UHFFFAOYSA-N	194.238	0.158	0	50	ACAA	
COC(=O)[C@@H]1CCSC12CNC2	1535642502	JNOUHTWNJSHIKM-LURJTMIESA-N	187.264	0.255	0	50	ACAA	
C[C@](N)(CO)CC(F)F	1536092095	QQMURTWSKDHIDV-RXMQYKEDSA-N	139.145	0.351	0	50	ACAA	
CC(C)(C)[N@@]1N[C@@H]1[C@H]1N[N@@]1C(C)(C)C	1857524846	PCVCMPOFRFEMRA-WKYFLPQNSA-N	198.314	0.876	0	50	ACAA	
O=C([C@@H]1C=CCN1)N1CCSCC1	1857707292	LVWREZNSTDDMSQ-QMMMGPOBSA-N	198.291	0.090	0	50	ACAA	
C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	1580833	XFGVJLGVINCWDP-IMJSIDKUSA-N	185.145	0.987	0	50	ACAA	in-vitro
Nc1cccn2cnnc12	1705761	VIEMYQNTSLRXDJ-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
CCc1ccc(OC[C@@H](O)CN)cc1	2454814	NTWCZHYXSNPMKQ-JTQLQIEISA-N	195.262	0.947	0	50	ACAA	in-vitro
CNCCCCCCO	2507935	RURWAYHDLRPVAE-UHFFFAOYSA-N	131.219	0.759	0	50	ACAA	
COC(=O)c1cnc(N(C)C)nc1C	2584124	LQMPKYUECBDAGI-UHFFFAOYSA-N	195.222	0.638	0	50	ACAA	
N[C@@H]1Cc2ccccc2[C@H]1O	3634980	HRWCWYGWEVVDLT-RKDXNWHRSA-N	149.193	0.603	0	50	ACAA	in-vitro
O=C(O)CCC1CCNCC1	4204051	AUYQMCCWFNSFGV-UHFFFAOYSA-N	157.213	0.851	0	50	ACAA	in-vitro
Nc1cc(N)[nH]c(=S)n1	4284766	QCAWOHUJKPKOMD-UHFFFAOYSA-N	142.187	0.304	0	50	ACAA	in-vitro
C[C@H](C(N)=O)n1nnc2ccccc21	5370436	ACNUXHCSCYARSE-ZCFIWIBFSA-N	190.206	0.478	0	50	ACAA	
CN[C@@H](C)Cc1cnccn1	12397655	ITYOKRJDUQGDII-ZETCQYMHSA-N	151.213	0.627	0	50	ACAA	in-vitro
COCc1cc(=O)[nH]c(=S)[nH]1	17950920	YNVMVIUSRGXSEN-UHFFFAOYSA-N	172.209	0.579	0	50	ACAA	in-vitro
O=C(O)c1ccc(=O)[nH]c1Cl	21982211	BSCFFOOWFVZSSK-UHFFFAOYSA-N	173.555	0.727	0	50	ACAA	in-vitro
O=C(O)C[C@H]1CCCOC1	26461274	FXLVHFGMKHRPIU-ZCFIWIBFSA-N	144.170	0.888	0	50	ACAA	in-vitro
COCCCN(C)C1CCNCC1	34928834	IMJQAFDJHRCDGP-UHFFFAOYSA-N	186.299	0.707	0	50	ACAA	
CC(=O)N(C)[C@H]1CCCNC1	37653903	RRYLJOLAPLXTEM-QMMMGPOBSA-N	156.229	0.217	0	50	ACAA	
NCCCn1cc(Cl)cn1	44786774	KDYCSGUDPHYMFA-UHFFFAOYSA-N	159.620	0.885	0	50	ACAA	in-vitro
COC(=O)[C@H](N)CC(C)C	54954739	QVDXUKJJGUSGLS-ZCFIWIBFSA-N	145.202	0.533	0	50	ACAA	in-vitro
C1C[C@H](NC2CC2)CN1	62963622	DIYAZAUDWLXIIE-ZETCQYMHSA-N	126.203	0.100	0	50	ACAA	in-vitro
COC(=O)C1C[C@@H]2CC[C@H](C1)N2	85224643	RYWPBJUZHWNQGP-IEESLHIDSA-N	169.224	0.690	0	50	ACAA	in-vitro
CCOC(OCC)C(=O)CC(C)=O	100156499	QITFDNSIJJTVIZ-UHFFFAOYSA-N	188.223	0.934	0	50	ACAA	
C[C@]1(F)C[C@H](N)C1	145886082	AOYYTLOIJHHVQS-URHBZAFASA-N	103.140	0.836	0	50	ACAA	
O[C@@H]1CNCC2(CCCC2)C1	257913264	ASUPKTARQKYDFX-QMMMGPOBSA-N	155.241	0.901	0	50	ACAA	
CC(=O)OCC1(CO)CCC1	261493466	BTNVLCWJQHRVIM-UHFFFAOYSA-N	158.197	0.712	0	50	ACAA	
NCc1noc([C@H](N)C(F)(F)F)n1	306893637	IOJJLJFBNUSWFP-VKHMYHEASA-N	196.132	0.090	0	50	ACAA	
C=CC(=O)N[C@H]1CCOC[C@H]1OC	307382958	IEECGXMPLHGUCF-JGVFFNPUSA-N	185.223	0.093	0	50	ACAA	
C=CC(=O)N1[C@H]2CCC[C@H]1COC2	888098804	UPQXHVZGMRECCL-IUCAKERBSA-N	181.235	0.952	0	50	ACAA	
O=C(O)CCc1cnc2n1CCNC2	1857783970	XAXPZTSMCHGFCR-UHFFFAOYSA-N	195.222	0.004	0	50	ACAA	
N[C@@H]1CCC[C@@H]1C(=O)O	4161	JWYOAMOZLZXDER-CRCLSJGQSA-N	129.159	0.198	0	50	ACAA	in-vitro
CCOC(=O)C1=C(N)CCC1	162152	FMEHILPGLKGSCA-UHFFFAOYSA-N	155.197	0.946	0	50	ACAA	in-vitro
COC(=O)c1cc[n+]([O-])cc1	393250	XSGNXRNOZMUURC-UHFFFAOYSA-N	153.137	0.107	0	50	ACAA	in-vitro
C[C@@H](O)CCC[C@@H](C)O	1571613	OZIMXLFSRSPFAS-RNFRBKRXSA-N	132.203	0.918	0	50	ACAA	
O=C(O)c1cncc(F)c1	2244270	BXZSBDDOYIWMGC-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
COC(=O)C(Cl)(Cl)OC	2539451	FWIGIASHGJFYOL-UHFFFAOYSA-N	172.995	0.937	0	50	ACAA	in-vitro
COC(=O)[C@H](C)CN(C)C	2548966	DDLJXUCYCFDNCA-ZCFIWIBFSA-N	145.202	0.357	0	50	ACAA	in-vitro
O=C1CC=CC1	2569653	KQAVUGAZLAPNJY-UHFFFAOYSA-N	82.102	0.906	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CSC(=O)N1	5473328	YIXFAUAZZLBCMW-BYPYZUCNSA-N	175.209	0.375	0	50	ACAA	
CCc1nccn1CCCN	6677584	QWBQWONZMPWCIT-UHFFFAOYSA-N	153.229	0.794	0	50	ACAA	in-vitro
O=c1[nH]cnc2c1CCC2	16855224	RCTLNIIGJAMFQP-UHFFFAOYSA-N	136.154	0.259	0	50	ACAA	in-vitro
COC(=O)c1cccnc1N	19702544	NZZDEODTCXHCRS-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	
CC1(C)CNCC[C@H]1O	40448343	ZCCBPOMEIUZJMR-ZCFIWIBFSA-N	129.203	0.367	0	50	ACAA	in-vitro
O=C1CC2(CCNCC2)C1	66348778	RQQHBATVNAPEIV-UHFFFAOYSA-N	139.198	0.719	0	50	ACAA	in-vitro
CNC1=NC(C(F)(F)F)=NO[C@H]1C	70461109	JEAMWJXRFXGHEU-VKHMYHEASA-N	195.144	0.899	0	50	ACAA	
CC1(C)C[C@@H](CO)O1	72267060	CDONQJJPVGPKQE-YFKPBYRVSA-N	116.160	0.546	0	50	ACAA	in-vitro
C[C@@]1(CCC(=O)O)CCC(=O)N1	75560844	IYZLKGGASXHCNA-QMMMGPOBSA-N	171.196	0.520	0	50	ACAA	in-vitro
C1CCN(C2[C@H]3CNC[C@H]23)C1	118872858	RULHAHRMDKTQFQ-YUMQZZPRSA-N	152.241	0.300	0	50	ACAA	
COc1ncnc(N)c1Cl	234893931	HUCCLULXRQPXGS-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	
C[C@@H]1CC[C@H](N2CCC(=O)CC2)CN1	669382994	QGRHQSMFAVDLJV-ZJUUUORDSA-N	196.294	0.792	0	50	ACAA	
O=C(O)c1ccccc1-c1nnn[nH]1	129384	QRKJBXMXOAQYEC-UHFFFAOYSA-N	190.162	0.565	0	50	ACAA	in-vitro
COC(=O)C(C)(OC)OC	1610700	KHQQDBIXHUJARJ-UHFFFAOYSA-N	148.158	0.168	0	50	ACAA	in-vitro
CC[C@H](C)N[C@@H]1CCS(=O)(=O)C1	2458649	IYMHRCANDIVXEC-JGVFFNPUSA-N	191.296	0.562	0	50	ACAA	
Cc1cnn([C@H](C)C(=O)O)c1	2549508	SZJMPHMZGHRQRZ-ZCFIWIBFSA-N	154.169	0.837	0	50	ACAA	in-vitro
CC(=O)N[C@@H]1CCSC1=O	3860152	NRFJZTXWLKPZAV-RXMQYKEDSA-N	159.210	0.155	0	50	ACAA	world
CNC[C@H]1CC(=O)N(C2CCCC2)C1	15635488	HZBAEZTWEGMIPQ-SECBINFHSA-N	196.294	0.997	0	50	ACAA	
Cc1c[nH]c(CN)n1	19093454	WNGIFGULXSOHIO-UHFFFAOYSA-N	111.148	0.177	0	50	ACAA	in-vitro
O=C(O)c1ccc2[nH]nnc2c1	19702063	GUOVBFFLXKJFEE-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
Nc1ncccc1C=O	19702477	NXMFJCRMSDRXLD-UHFFFAOYSA-N	122.127	0.476	0	50	ACAA	
CN1C[C@@H]2CCCN[C@@H]2C1	22015847	ACSQOHDWJKTBRH-JGVFFNPUSA-N	140.230	0.300	0	50	ACAA	
O=Cc1cncc(Cl)n1	38258358	NWLIHAPBHUZMAD-UHFFFAOYSA-N	142.545	0.943	0	50	ACAA	in-vitro
CC(C)n1ccnc1CN	39078483	VEFRQAANQSZUOV-UHFFFAOYSA-N	139.202	0.923	0	50	ACAA	in-vitro
CCn1nccc1CCN	69026990	FGIBXJBTJBRRHX-UHFFFAOYSA-N	139.202	0.404	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C(=O)O)N(C)C1	79110008	FAKNQOZVXKYTPZ-WDSKDSINSA-N	143.186	0.411	0	50	ACAA	in-vitro
OCC1CSC1	82212682	WTRVLKQKYDECIP-UHFFFAOYSA-N	104.174	0.342	0	50	ACAA	in-vitro
NCc1ccc(F)c(O)c1	82410097	MITDKCUPBXYTCM-UHFFFAOYSA-N	141.145	0.990	0	50	ACAA	
Cn1c(C2CC2)cnc1C(=N)N	95644234	PQAZILHXUDQSHE-UHFFFAOYSA-N	164.212	0.582	0	50	ACAA	
O=C1C[C@@H](C(F)(F)F)CN1	97455149	KXAVNCLUOSJVJV-GSVOUGTGSA-N	153.103	0.685	0	50	ACAA	in-vitro
O[C@@H]1CCNCC[C@H]1F	110915941	TZQHBKPSQPSMGM-PHDIDXHHSA-N	133.166	0.069	0	50	ACAA	
NCC[C@@]1(O)C[C@H]2CC[C@H]1C2	159145297	WGGNLGARTIFMDC-XHNCKOQMSA-N	155.241	0.886	0	50	ACAA	in-vitro
COCn1cc(C)cn1	204742702	WSTFFWKWDPXUJD-UHFFFAOYSA-N	126.159	0.795	0	50	ACAA	in-vitro
CC1(C)COC[C@@](C)(CO)N1	215162105	LWYQTMBGENEFEO-MRVPVSSYSA-N	159.229	0.136	0	50	ACAA	
O[C@@H]1[C@H]2[C@@H]3[C@H]4[C@@H]2[C@H](O)[C@@H]2[C@H]4C[C@H]3[C@H]12	239403231	RQPANVDSQXLBNR-WYMGJWOOSA-N	178.231	0.096	0	50	ACAA	
C[C@@H]1CN[C@@H](C(=O)O)[C@H](C)C1	306950860	CZAMZRBOJUAGTO-RRKCRQDMSA-N	157.213	0.705	0	50	ACAA	
CC(C)C(=O)N1CC[C@@H]2CCN[C@@H]2C1	307325743	LVRAHCHBQFYRJO-VHSXEESVSA-N	196.294	0.853	0	50	ACAA	
N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21	584880009	VCSMEGCTNQNUCY-UIAUGNHASA-N	123.199	0.990	0	50	ACAA	
N[C@H](C1CCCC1)C1(O)COC1	958528394	OFGJUUITMPWRPT-MRVPVSSYSA-N	171.240	0.265	0	50	ACAA	
Nc1cncc(-c2cncc(O)c2)n1	2356166678	INJJHVMZFYHSRB-UHFFFAOYSA-N	188.190	0.826	0	50	ACAA	
NC(=O)c1ccc[nH]1	331859	RLOQBKJCOAXOLR-UHFFFAOYSA-N	110.116	0.114	0	50	ACAA	in-vitro
CCN(CC)COC	394566	QGRBGPKKFIYPSW-UHFFFAOYSA-N	117.192	0.932	0	50	ACAA	in-vitro
Cc1cccc[n+]1C	967290	UMZDENILBZKMFY-UHFFFAOYSA-N	108.164	0.820	0	50	ACAA	
CC(C)OC(N)=O	1690286	OVPLZYJGTGDFNB-UHFFFAOYSA-N	103.121	0.490	0	50	ACAA	
C[C@@](N)(C(=O)O)C1CC1	2043216	VRFYYCFVOBCXDL-LURJTMIESA-N	129.159	0.198	0	50	ACAA	biogenic,in-vitro
NCc1cc(Br)no1	2577996	LCFSQWLCIUITOH-UHFFFAOYSA-N	177.001	0.896	0	50	ACAA	in-vitro
NCCOC(F)(F)F	15442520	IJAQSERNJJEFFD-UHFFFAOYSA-N	129.081	0.482	0	50	ACAA	in-vitro
C1C[C@H]2CNCCN2C1	19735171	FTTATHOUSOIFOQ-ZETCQYMHSA-N	126.203	0.054	0	50	ACAA	in-vitro
C[C@H]1CNCCS1	19875245	MHHCLPHGZOISFK-YFKPBYRVSA-N	117.217	0.711	0	50	ACAA	in-vitro
Cc1cccc(C(=N)N)n1	34257769	PIZYALZCFPRXAD-UHFFFAOYSA-N	135.170	0.674	0	50	ACAA	in-vitro
C[C@@]12CCCN1CCNC2	60091238	IPGPAUBAGCJNHI-QMMMGPOBSA-N	140.230	0.444	0	50	ACAA	in-vitro
CNC[C@H]1CCN(C)C1(C)C	67425180	WZIIYQYDVDZSFI-MRVPVSSYSA-N	156.273	0.936	0	50	ACAA	in-vitro
Cc1nc(S(C)(=O)=O)ccc1N	68675325	UFMCZYUTXQRFKR-UHFFFAOYSA-N	186.236	0.376	0	50	ACAA	
CN(C)C(=O)[C@H]1CC[C@H]2O[C@H]2C1	113592429	QHORMZHJCCLTMA-RNJXMRFFSA-N	169.224	0.642	0	50	ACAA	in-vitro
CC12CCN(CC1)CC2=O	116168325	LAINWKHIMOCWRM-UHFFFAOYSA-N	139.198	0.671	0	50	ACAA	
Cn1ncc2cc(C(N)=O)ccc21	144803965	YLWWBERTYCXGPD-UHFFFAOYSA-N	175.191	0.672	0	50	ACAA	
O=C1N[C@@H](c2ccccc2)C[C@@H]1O	146930866	DOPBZSBDIOOTRP-BDAKNGLRSA-N	177.203	0.609	0	50	ACAA	
O=C(O)c1ncc(Cl)[nH]c1=O	147041479	AVFMENMETODLQX-UHFFFAOYSA-N	174.543	0.122	0	50	ACAA	
CN1CCC[C@H]2NCC[C@H]21	148695385	UVIBURNTGPPPMV-HTQZYQBOSA-N	140.230	0.443	0	50	ACAA	
OC1(C2CCC2)CCNCC1	159711379	OJPQMGKCCKNIOF-UHFFFAOYSA-N	155.241	0.901	0	50	ACAA	
CC(C)n1cc([C@]2(O)CCNC2)nn1	225472999	BVNNOSNAGUKDDR-VIFPVBQESA-N	196.254	0.040	0	50	ACAA	
CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1	225473079	BWXPSNQOWXFCJF-KXUCPTDWSA-N	185.267	0.790	0	50	ACAA	in-vitro
COC(=O)c1cc(C(C)(C)N)no1	238850895	DHWNKZVNXLZHIY-UHFFFAOYSA-N	184.195	0.655	0	50	ACAA	in-vitro
CNC(=O)[C@H]1CC[C@H](CN)CC1	247721543	AVWTXYWHGFHGQD-ZKCHVHJHSA-N	170.256	0.498	0	50	ACAA	
O[C@]1(CF)CCCCNC1	261508240	QSMYDBXQIWBHLI-ZETCQYMHSA-N	147.193	0.461	0	50	ACAA	
CC1(C)OC2(CN)CC1(C(=O)O)C2	1535643782	NPZYXLUYDPBOQH-UHFFFAOYSA-N	185.223	0.358	0	50	ACAA	
Cn1ccc(C(=O)O)cc1=O	335970	XUKWOJNDLIOXSC-UHFFFAOYSA-N	153.137	0.084	0	50	ACAA	in-vitro
CC(C)(C)SC[C@H](N)C(=O)O	402734	VADVRIAPCDFQJU-YFKPBYRVSA-N	177.269	0.930	0	50	ACAA	in-vitro
CC(C)CCNCCO	1716711	VHQWELIDTIYJIJ-UHFFFAOYSA-N	131.219	0.614	0	50	ACAA	
C[C@@](O)(CO)c1ccccc1	2044493	LNCZPZFNQQFXPT-SECBINFHSA-N	152.193	0.886	0	50	ACAA	in-vitro
COC(=O)c1ccno1	2381208	ILPCPKZAAQXHKL-UHFFFAOYSA-N	127.099	0.461	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1CC(=O)O	2707791	HHILOQLQBYEUTP-UHFFFAOYSA-N	154.169	0.654	0	50	ACAA	in-vitro
C=CN1CC[C@H](C(=O)CSC)C1=O	6658261	GWZMDRBKVVICHC-SSDOTTSWSA-N	199.275	0.911	0	50	ACAA	in-vitro
Oc1cnc(Br)cn1	12356940	ITTXBHQAWOFJAI-UHFFFAOYSA-N	174.985	0.945	0	50	ACAA	in-vitro
Cc1noc(C)c1CN1CCNCC1	19362178	LJPFGGDQLGMPPG-UHFFFAOYSA-N	195.266	0.697	0	50	ACAA	
CC(C)C[C@@H](CC(N)=O)CC(=O)O	22005632	NPDKTSLVWGFPQG-ZETCQYMHSA-N	187.239	0.999	0	50	ACAA	in-vitro
COCc1cc(N)ccc1N	33961431	AVKBLCWBDLLVRL-UHFFFAOYSA-N	152.197	0.997	0	50	ACAA	
Brc1cn2ncnc2cn1	63772304	NSBUNHOQZFWJHM-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	in-vitro
COC(=O)c1cnc2[nH]ncc2c1	66054428	WAYSJYROSIMXRC-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
COC(=O)c1cc(F)cnc1N	91296949	VGRWKPZLCURFIP-UHFFFAOYSA-N	170.143	0.590	0	50	ACAA	
CC(C)(C)OC(=O)[C@@H]1COCC1=O	91305488	VAYGRVNWVNMUQL-ZCFIWIBFSA-N	186.207	0.544	0	50	ACAA	
COC(=O)c1nccc2cn[nH]c12	95698622	WRYACANPZDGITA-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
CC1(CO)CC(=O)C1	96372404	IJYXWHKZTMPPFH-UHFFFAOYSA-N	114.144	0.348	0	50	ACAA	in-vitro
O=C1N[C@H]2C=C[C@H]1C2	100002446	DDUFYKNOXPZZIW-WHFBIAKZSA-N	109.128	0.061	0	50	ACAA	in-vitro
O=C(O)c1cn2[nH]ccc2n1	100028672	BSHRFDLYTAKECP-UHFFFAOYSA-N	151.125	0.361	0	50	ACAA	
CN(CCO)[C@H]1CCNC1(C)C	205361713	VEKXBZLLYLQTPO-QMMMGPOBSA-N	172.272	0.051	0	50	ACAA	
C[C@H](CC(=O)O)N1CCC[C@@H](N)C1	217518566	LGHNCFBUACNWBQ-HTQZYQBOSA-N	186.255	0.273	0	50	ACAA	
CCOC(=O)[C@H]1CNCc2c[nH]nc21	238266029	IGZOLUHFUSMSFB-ZETCQYMHSA-N	195.222	0.160	0	50	ACAA	
NCc1ccc2c(c1)COC2=O	238627910	NQXITLCDIWDXFW-UHFFFAOYSA-N	163.176	0.816	0	50	ACAA	
O[C@H]1C2C[C@@H]3C[C@H](C2)CN1C3	238722826	ITNMCVJZVNTAPY-CUIKDFOKSA-N	153.225	0.667	0	50	ACAA	
CN1CCCC[C@@H](CO)C1=O	521399302	DARJEPOQRGOEIL-ZETCQYMHSA-N	157.213	0.237	0	50	ACAA	
O=C(O)c1coc2c1C(=O)NCCC2	584636395	XMAFHZFPHLWMBZ-UHFFFAOYSA-N	195.174	0.654	0	50	ACAA	
C[C@@H]1C=NN(C)[C@H]1C	822347122	QZXPNIFNBFPOML-RITPCOANSA-N	112.176	0.942	0	50	ACAA	
NC1CC(CCC(=O)O)C1	958720339	PGMDZASUISLECW-UHFFFAOYSA-N	143.186	0.589	0	50	ACAA	
O=C(O)C1=NO[C@@H]2[C@H]3CC[C@H](C3)[C@H]12	1875391670	RCRUBCADZAQKLQ-BYPJNBLXSA-N	181.191	0.872	0	50	ACAA	
Cc1cc(C[C@H](C)N)n[nH]1	1304675	OHGJHBXVKFERPR-YFKPBYRVSA-N	139.202	0.608	0	50	ACAA	in-vitro
CC(C)(N)CC(=O)O	1494940	NFQAIWOMJQWGSS-UHFFFAOYSA-N	117.148	0.198	0	50	ACAA	in-vitro
CCOC(=O)C1CCN(C)CC1	2504552	JWXOOQCMGJBSML-UHFFFAOYSA-N	171.240	0.891	0	50	ACAA	in-vitro
O=CNCCc1ccc2c(c1)OCO2	3136358	FZPNJFAYBFREGP-UHFFFAOYSA-N	193.202	0.704	0	50	ACAA	in-vitro
NC(=O)C[C@H]1NC(=O)c2ccccc21	3995743	AJEGLPHDCIMJPT-MRVPVSSYSA-N	190.202	0.347	0	50	ACAA	
CNCc1nonc1C	4344067	ZKIQDRNNXDSBAF-UHFFFAOYSA-N	127.147	0.097	0	50	ACAA	in-vitro
Cc1cc(C)n(C)c(=O)c1C(=O)O	4993453	GIKBELMYOXKJOC-UHFFFAOYSA-N	181.191	0.700	0	50	ACAA	in-vitro
COCCn1cncc1CO	19090585	NOUNXVFUSBTKML-UHFFFAOYSA-N	156.185	0.022	0	50	ACAA	
CC(C)N(C)CCC(=O)O	19092838	ZOGOTIIKBRFGIO-UHFFFAOYSA-N	145.202	0.801	0	50	ACAA	
N[C@H]1CNCc2ccccc21	20971897	NMDRYJXTOWQUBS-VIFPVBQESA-N	148.209	0.790	0	50	ACAA	
N[C@@H]1CC1(F)F	35598503	ZZZWPZNCTRVYMD-UWTATZPHSA-N	93.076	0.353	0	50	ACAA	in-vitro
COc1ncc(C(=O)O)s1	39066816	GXPOIOYVYNLHLX-UHFFFAOYSA-N	159.166	0.850	0	50	ACAA	
O=C(O)c1[nH]nc2nccnc12	76594653	MWPWLVCWUBHDTP-UHFFFAOYSA-N	164.124	0.051	0	50	ACAA	in-vitro
CC1=NNC(=O)C[C@@H]1C	142043300	FGEANSWWJRZKDX-BYPYZUCNSA-N	126.159	0.518	0	50	ACAA	
O=c1ccn(C2CCC2)c(=O)[nH]1	147468581	SLPFWTICZXFMKC-UHFFFAOYSA-N	166.180	0.262	0	50	ACAA	
N=C1NC(=O)C(=O)[C@H](C2CC2)S1	170622298	HLIWXWUVMACYRB-YFKPBYRVSA-N	184.220	0.132	0	50	ACAA	
O[C@H]1C[C@@H]2[C@@H]3C[C@H]4[C@@H]([C@@H]13)[C@H](O)C[C@H]24	248004322	SGJHAJIYHXLQSR-NPQLUEORSA-N	180.247	0.630	0	50	ACAA	
CONC(=O)c1cc(O)ccc1F	261494262	SZCOISMMIFBEBR-UHFFFAOYSA-N	185.154	0.823	0	50	ACAA	
CN1CCC[C@@H]1CNCc1ccon1	386477533	VWKICHXCABLMGC-SNVBAGLBSA-N	195.266	0.858	0	50	ACAA	
CCC[C@H](N)[C@@]1(O)CCN(C)C1	958528679	SBZFDUYVZPSYGI-DTWKUNHWSA-N	172.272	0.180	0	50	ACAA	
C=CC(=O)NC[C@H]1CC(=O)N(CC)C1	1335286728	GZRMKOGCQRNETQ-MRVPVSSYSA-N	196.250	0.157	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2	403198	UXAWXZDXVOYLII-YUMQZZPRSA-N	198.266	0.968	0	50	ACAA	in-vitro
CC1=C(C)C(=O)N(CCC(=O)O)C1=O	2848786	FBYUKWLOYLEBCO-UHFFFAOYSA-N	197.190	0.166	0	50	ACAA	
O[C@]1(c2ccccc2)CCNC1	4384403	AFQYBBFSDHKQJV-SNVBAGLBSA-N	163.220	0.868	0	50	ACAA	in-vitro
Cc1ccc(C(=O)O)c(O)n1	8580768	XRIHTJYXIHOBDQ-UHFFFAOYSA-N	153.137	0.794	0	50	ACAA	in-vitro
NCCn1cnc2ccccc21	11920175	LXZGUUDIJIOTJB-UHFFFAOYSA-N	161.208	0.995	0	50	ACAA	in-vitro
c1ccc(CCN2CCNCC2)nc1	19229966	NJUNCRDVGUBYCB-UHFFFAOYSA-N	191.278	0.529	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCCN(C)C1=O	19770089	RCFIDKPBGWQLTE-ZETCQYMHSA-N	185.223	0.418	0	50	ACAA	in-vitro
CN(C)C(=O)Cc1ccccc1N	20155678	BHPJSFPAIYHSEA-UHFFFAOYSA-N	178.235	0.900	0	50	ACAA	in-vitro
CC(C)CN1CCCNCC1	23070499	JYVUQGFHFSVKFX-UHFFFAOYSA-N	156.273	0.938	0	50	ACAA	
CC1=NO[C@@](C)(CN)C1	33414646	GDFCBGWOVRCZAD-ZCFIWIBFSA-N	128.175	0.500	0	50	ACAA	
Cc1cnnc(N)c1	34354816	NDPKVJZZCMFBIO-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
O=C(O)c1cn2cccc(O)c2n1	36222598	DKBGVMMVMVMZNL-UHFFFAOYSA-N	178.147	0.738	0	50	ACAA	
N[C@H]1CCCC[C@@H]1N	38174299	SSJXIUAHEKJCMH-WDSKDSINSA-N	114.192	0.215	0	50	ACAA	world
COCc1cccc(C(=O)O)n1	39058595	BDQUDJXZABWDHW-UHFFFAOYSA-N	167.164	0.926	0	50	ACAA	
O=C1C[C@H](C2CC2)CN1	39094776	AZWHGFBEGDLZCY-LURJTMIESA-N	125.171	0.533	0	50	ACAA	in-vitro
NC1(c2ncccn2)CC1	54404886	OBSRDFSSNGPUIY-UHFFFAOYSA-N	135.170	0.424	0	50	ACAA	in-vitro
CCn1nccc1C[C@H](C)N	74941324	YFECFVSHIOZYME-ZETCQYMHSA-N	153.229	0.793	0	50	ACAA	
C[C@@H](CN)[C@@H]1CCCN1C	82028002	BDFFLNPSIJVLES-YUMQZZPRSA-N	142.246	0.675	0	50	ACAA	in-vitro
COC1=C(OC)C(=O)[C@@H](C)[C@H](C)C1=O	138085918	OTGRRZBXIQUVOS-WDSKDSINSA-N	198.218	0.915	0	50	ACAA	
NC(=O)C1(c2cccc(N)c2)CC1	147503765	YQCJLPQSTQGHAH-UHFFFAOYSA-N	176.219	0.786	0	50	ACAA	
N[C@@H]1[C@@H]2C[C@@H]3[C@@H]1OC[C@@H]3C2	196474973	JPCBVKFUWMYCBT-ZXVYDBTHSA-N	139.198	0.369	0	50	ACAA	in-vitro
O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@@H]5[C@H]3C[C@H]2[C@H]5[C@@H]41	247715191	MQOQCAIOFDSDDH-RAWAQVERSA-N	180.272	0.973	0	50	ACAA	
NC1CC(n2ccnc2)C1	687806580	GDNOHTJWLXNKMA-UHFFFAOYSA-N	137.186	0.545	0	50	ACAA	
OC[C@]1(F)CNCC12CCC2	1535642558	OQHGWEJQCNWJEZ-MRVPVSSYSA-N	159.204	0.461	0	50	ACAA	
Nc1cccc2c1C(=O)NC2=O	66148	GQBONCZDJQXPLV-UHFFFAOYSA-N	162.148	0.152	0	50	ACAA	
N#CN1CCCCC1	407019	NVPICXQHSYQKGM-UHFFFAOYSA-N	110.160	0.953	0	50	ACAA	in-vitro
Cc1ccccc1OC[C@@H](O)CN	792386	DEWXUJSUQQMEGM-VIFPVBQESA-N	181.235	0.693	0	50	ACAA	
O=Cc1cc(O)ccc1O	895809	CLFRCXCBWIQVRN-UHFFFAOYSA-N	138.122	0.910	0	50	ACAA	endogenous,in-man
O=C(O)[C@H]1CC12CC2	2525593	WAHIIXTYAWFIFE-SCSAIBSYSA-N	112.128	0.871	0	50	ACAA	in-vitro
COC(=O)Cc1c(C)n[nH]c1C	4218843	WHKGHOQWAPGILZ-UHFFFAOYSA-N	168.196	0.742	0	50	ACAA	in-vitro
O=C1CCNC(=O)c2[nH]ccc21	13310235	AAPGLCCSVSGLFH-UHFFFAOYSA-N	164.164	0.331	0	50	ACAA	in-vivo
CCc1nnc(N)o1	16942992	XHSTYRIUVMKGDX-UHFFFAOYSA-N	113.120	0.214	0	50	ACAA	
N=C(N)NCc1cccnc1	19090436	IRXOVUKSPWZRJB-UHFFFAOYSA-N	150.185	0.065	0	50	ACAA	
COC(=O)N1CCC[C@H]1C(=O)O	19815733	PNXXTNFAEIJNDV-YFKPBYRVSA-N	173.168	0.302	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCOC1	39087515	RWQWURYBHIADGX-ZCFIWIBFSA-N	144.170	0.586	0	50	ACAA	in-vitro
O=C(O)c1ccc2nncn2c1	40448674	GWQOULMRAFJVRD-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
CC[C@@]1(C(=O)OC)CCCNC1	59270604	AQMVNIAPISYBIJ-SECBINFHSA-N	171.240	0.939	0	50	ACAA	in-vitro
CC(=O)c1cc(N)n[nH]1	82411482	RZYZVEIAHDTLSA-UHFFFAOYSA-N	125.131	0.195	0	50	ACAA	in-vitro
O=Cc1nc2ccccn2n1	95930487	YYSJSIASDICNQF-UHFFFAOYSA-N	147.137	0.542	0	50	ACAA	
O[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)N2	100191322	GDXRKFUTKCESNH-WKALFLHCSA-N	153.225	0.857	0	50	ACAA	
NCCC[C@@H]1CC[C@H](C(=O)O)O1	145177650	CBFBFIYBRJOLRQ-RNFRBKRXSA-N	173.212	0.358	0	50	ACAA	
O=Cc1ccc2ccc(=O)[nH]c2n1	168852669	SPNVSTBHQCEKOL-UHFFFAOYSA-N	174.159	0.736	0	50	ACAA	
COC(=O)C1([C@]2(O)CCNC2)CCC1	725343637	ZWEHSFLUDXMQCP-JTQLQIEISA-N	199.250	0.054	0	50	ACAA	
C1C[C@]23CNC[C@@]12COC3	757068794	LLAPRJPLHRPUPR-HTQZYQBOSA-N	139.198	0.386	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@H](OCC)C1	1346091302	VLSJZCMGUZSUHG-ZKCHVHJHSA-N	169.224	0.856	0	50	ACAA	
c1[nH]nc2c1CC[C@]21CCCNC1	1800408336	DHBKJUDFJPYYFQ-JTQLQIEISA-N	177.251	0.977	0	50	ACAA	
CN(C)c1cc(C(=O)O)c(C=O)cn1	1857780430	GBRDLZLINAXOJC-UHFFFAOYSA-N	194.190	0.658	0	50	ACAA	
O=C(O)c1n[nH]c(=O)c2ccccc12	266969	YHNOBCUFJJRVOP-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	in-vitro
CN1C(=O)C(Cl)=C(Cl)C1=O	1756251	PYOLPWAVSYVLMM-UHFFFAOYSA-N	179.990	0.674	0	50	ACAA	
CCC[C@H](C)C(N)=O	2043305	NTLKAXQBFYZMAH-YFKPBYRVSA-N	115.176	0.908	0	50	ACAA	
CCn1nccc1[C@@H](C)N	4298931	PRSOTDKUNIQGKW-ZCFIWIBFSA-N	139.202	0.923	0	50	ACAA	
CCC[C@@H](NC(C)=O)C(=O)O	4763053	BSYFPUSAWVWWDG-ZCFIWIBFSA-N	159.185	0.376	0	50	ACAA	in-vitro
COc1ccc([C@H](O)CN)cc1	5201504	LQEPONWCAMNCOY-SECBINFHSA-N	167.208	0.687	0	50	ACAA	in-vitro
Cc1ncc(F)c(=O)[nH]1	8462068	DMTSFVIMARJLRP-UHFFFAOYSA-N	128.106	0.217	0	50	ACAA	in-vitro
CCOC(=O)c1cnc2ncccn12	13207443	FGZMTIBNGQUEDE-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
CCC[C@H]1COCCN1	19091142	ACDQSRFDVDVZRK-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
CNCc1nccn1C(F)F	19254811	PCACBZDNEUJGCO-UHFFFAOYSA-N	161.155	0.998	0	50	ACAA	in-vitro
O=C1CCCc2n[nH]cc21	20216475	FUVZDXDCPRQZSQ-UHFFFAOYSA-N	136.154	0.929	0	50	ACAA	in-vitro
COC(=O)C(=O)c1ccc[nH]1	37624696	LXHFRGJQRNUGQE-UHFFFAOYSA-N	153.137	0.370	0	50	ACAA	in-vitro
CCCNC(=O)CC(=O)NCCC	39256851	YTYMZPXISZYWPS-UHFFFAOYSA-N	186.255	0.429	0	50	ACAA	
O=S1(=O)C[C@H]2CC=CC[C@@H]21	45070039	CKDNDHLCFIKKLX-RQJHMYQMSA-N	158.222	0.750	0	50	ACAA	
Cn1c([C@@H](O)CO)nc2ccccc21	55382749	HDBUBUGHVUZMHK-VIFPVBQESA-N	192.218	0.599	0	50	ACAA	
O[C@H](C1CCNCC1)C(F)(F)F	57219141	AWHZGSFJGAXLAR-ZCFIWIBFSA-N	183.173	0.909	0	50	ACAA	in-vitro
COC(=O)CC[C@@H]1CCNC1	77020738	IGDJQOWNEAVMDD-SSDOTTSWSA-N	157.213	0.549	0	50	ACAA	in-vitro
FC(F)(F)c1cn[nH]n1	85344459	DIBFBUQGVMZWTM-UHFFFAOYSA-N	137.064	0.824	0	50	ACAA	
CCOC(=O)c1cnc2ccncn12	91305433	SPZXYJWWMVJUBG-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
CN1C(=O)[C@@H]2CCC[C@@H]1CNC2	100295919	XVEWOCXKHJFPCH-HTQZYQBOSA-N	168.240	0.217	0	50	ACAA	
CC1(C)NC(=O)[C@H]2C[C@@]21C	100970686	WYNYHWDCLXGEKC-XRGYYRRGSA-N	139.198	0.921	0	50	ACAA	
CCOC(=O)[C@H]1C=CCNC1	115720100	VXSLGLOXYJJLLO-ZETCQYMHSA-N	155.197	0.325	0	50	ACAA	
C=CC(=O)NCCc1ccnn1C	230776294	RTDAGDDLHBOXMQ-UHFFFAOYSA-N	179.223	0.265	0	50	ACAA	
COC1(C(=O)O)CC(C)C1	234574082	BSKLUKABMMZNPY-UHFFFAOYSA-N	144.170	0.886	0	50	ACAA	
CC[C@](C)(O)CNC1=NCCCCN1	521396914	DODWPTUMCQNJNA-JTQLQIEISA-N	199.298	0.476	0	50	ACAA	
C[C@@H]1C[C@@H]1CNC1=NCCCCN1	521396937	JBMRYBPAUPYHEH-RKDXNWHRSA-N	181.283	0.971	0	50	ACAA	
C=CC(=O)N[C@H]1CCn2c(C)cnc21	2325899285	YYOAAUREGVZRPB-QMMMGPOBSA-N	191.234	0.939	0	50	ACAA	
CC[C@H](C)[C@H](N)CO	402998	VTQHAQXFSHDMHT-NTSWFWBYSA-N	117.192	0.352	0	50	ACAA	in-vitro
CCSCCO	1687820	LNRIEBFNWGMXKP-UHFFFAOYSA-N	106.190	0.732	0	50	ACAA	
CC(=O)CC(=O)N1CCCCC1	1690110	OVIHQCKYIOKFFX-UHFFFAOYSA-N	169.224	0.978	0	50	ACAA	in-vitro
O=P(O)(O)[C@H](O)c1ccccc1	1693057	YLVXPXINUWURSG-ZETCQYMHSA-N	188.119	0.855	0	50	ACAA	
Cc1ccccc1[C@@H](O)CN	2529131	CZDCJURGLKNBIV-VIFPVBQESA-N	151.209	0.987	0	50	ACAA	in-vitro
O=C(O)C[C@@H]1CCNC1	4202508	OUENRUZPZZFMCA-YFKPBYRVSA-N	129.159	0.071	0	50	ACAA	in-vivo
NC[C@H](O)c1ccco1	4240322	JWQAFPHYLSGNSK-YFKPBYRVSA-N	127.143	0.272	0	50	ACAA	
Cc1nnnn1-c1cccc(N)c1	4821532	LRZJCDOGEFFSDN-UHFFFAOYSA-N	175.195	0.553	0	50	ACAA	in-vitro
Nc1cncc(F)c1	8698158	ZRORIJXOWXYPMO-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	in-vitro
Cc1cc(COCCN)n(C)n1	12398987	RCLYSKDGWQJIPK-UHFFFAOYSA-N	169.228	0.204	0	50	ACAA	in-vitro
Cc1ccc([C@H]2NC(=O)NC2=O)cc1	13550810	CSJOIZOYRMNZDL-MRVPVSSYSA-N	190.202	0.876	0	50	ACAA	
CCNC1CCN(C)CC1	19439814	GJCMPLHRWWWPHN-UHFFFAOYSA-N	142.246	0.690	0	50	ACAA	in-vitro
OCCCCCC[C@@H](O)CO	34567089	GKCGJDQACNSNBB-MRVPVSSYSA-N	162.229	0.282	0	50	ACAA	in-vitro
COc1ccc(C(=O)O)nc1OC	35270391	KUYQYZCJTXNORX-UHFFFAOYSA-N	183.163	0.797	0	50	ACAA	in-vitro
O=C1OCCN1C1CCNCC1	39384269	SQGSXVBOGZMGFV-UHFFFAOYSA-N	170.212	0.191	0	50	ACAA	in-vitro
NC1(C(F)(F)F)COC1	60280118	RQGIAUXGSWYJGE-UHFFFAOYSA-N	141.092	0.276	0	50	ACAA	in-vitro
Cn1nc(C(F)(F)F)cc1CO	72209595	XUGWMMNKIODMEA-UHFFFAOYSA-N	180.129	0.931	0	50	ACAA	in-vitro
COc1cc(N)c(F)cn1	79052266	XDKPXRURANQQLJ-UHFFFAOYSA-N	142.133	0.812	0	50	ACAA	
Cn1cnc2ccc(O)cc2c1=O	85223733	IAARRMOBNGVINM-UHFFFAOYSA-N	176.175	0.639	0	50	ACAA	in-vitro
O=C1CCCNC[C@@H]1F	90659364	LFBODVGGZGUBCL-YFKPBYRVSA-N	131.150	0.277	0	50	ACAA	in-vitro
O=C(O)c1csc2c(=O)[nH]cnc12	91692477	NEKNKGJIFDPCPB-UHFFFAOYSA-N	196.187	0.683	0	50	ACAA	in-vitro
CC(=O)OCC(F)(F)COC(C)=O	145794290	DNQFOVSOAYKUCT-UHFFFAOYSA-N	196.149	0.748	0	50	ACAA	
O=C1CC(c2ncc[nH]2)C1	958720316	JIZAWIQQSHFNCM-UHFFFAOYSA-N	136.154	0.856	0	50	ACAA	
N=[S@@]1(=O)CCC2(CCNCC2)C1	1857783343	FXVJZAABNLAUQN-GFCCVEGCSA-N	188.296	0.807	0	50	ACAA	
CC[C@H]1N[C@@H](C(=O)O)CS1	86734	RSZVGLFPGDKTDK-UHNVWZDZSA-N	161.226	0.512	0	50	ACAA	
c1cncc(CC2=NCCN2)c1	1574928	QARDLIPNCAPWCY-UHFFFAOYSA-N	161.208	0.626	0	50	ACAA	
CCOC[C@@H](C)O	2039437	JOLQKTGDSGKSKJ-RXMQYKEDSA-N	104.149	0.404	0	50	ACAA	in-vitro
Cc1cc(C)[n+]2c(n1)CCC2	3125018	IFRXDJGAHMYAQS-UHFFFAOYSA-N	149.217	0.932	0	50	ACAA	
O=C(O)c1cnccc1O	8672850	CHCUBGPSZDGABM-UHFFFAOYSA-N	139.110	0.485	0	50	ACAA	in-vitro
CCN1C[C@@H](C(=O)OC)CC1=O	12404681	YGAROMNNYOLXKI-LURJTMIESA-N	171.196	0.028	0	50	ACAA	
CN1CC[C@@H]2CNC[C@@H]2C1	18505181	BNLKJYVQFIOOTE-HTQZYQBOSA-N	140.230	0.158	0	50	ACAA	in-vitro
CCC(C)(C)[S@](N)=O	44139400	XMGHCOUHHPRMOH-QMMMGPOBSA-N	135.232	0.797	0	50	ACAA	
Nc1cnncc1Br	88189749	KYXLLQKHVRNCCS-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
COCc1cn[nH]c1	143625397	RICVUYMRSBUEKB-UHFFFAOYSA-N	112.132	0.556	0	50	ACAA	
CN1C[C@@H]2CCC[C@H](C1)[C@@H]2O	146986866	GTSORJFWHKEXQH-BRPSZJMVSA-N	155.241	0.709	0	50	ACAA	
CO[C@H](C(=O)O)C1CCOCC1	147853028	ORZOOVJFLSECKW-ZETCQYMHSA-N	174.196	0.513	0	50	ACAA	
Cn1nccc1[C@@H]1C[C@@H](N)CCO1	164796169	FSYSYUOZJAUBEU-CBAPKCEASA-N	181.239	0.599	0	50	ACAA	
COC(=O)c1cncc2cn[nH]c12	206024465	MONOGFRRZIGFQZ-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
OC[C@@H]1CCCN1C[C@H]1CCCN1	206096832	WQFNLMMCEOJFQE-ZJUUUORDSA-N	184.283	0.195	0	50	ACAA	in-vitro
CN1C[C@@]2(CCCNC2)CC1=O	212341922	NVADBDJZYQWMGW-VIFPVBQESA-N	168.240	0.218	0	50	ACAA	
CN(C)Cc1cc2n(n1)CCCNC2	238334554	PHHWYFFNYJMVNX-UHFFFAOYSA-N	194.282	0.438	0	50	ACAA	
COC(=O)c1nc(C)n2cccnc12	260824686	VRSZEZYXFXSFSH-UHFFFAOYSA-N	191.190	0.824	0	50	ACAA	
C=CC(=O)N(C[C@@H](C)O)C1CC1	691388860	VDQNUEPBNXISLG-SSDOTTSWSA-N	169.224	0.544	0	50	ACAA	
C/C=C/C(=O)Nc1cnnn1C	1157100310	SQXDZSDVMOXLCK-ONEGZZNKSA-N	166.184	0.330	0	50	ACAA	
NC[C@@]12CC[C@@H](CO1)C2	1857781190	VGVIVKGUIHDIKO-RQJHMYQMSA-N	127.187	0.514	0	50	ACAA	
NC[C@]12CC=CCN1CCC2	1875326939	MOSBNTVTFNTUEJ-SECBINFHSA-N	152.241	0.740	0	50	ACAA	
c1nc(CC2CCNCC2)c[nH]1	5777	MCNGUYXRBCIGOV-UHFFFAOYSA-N	165.240	0.952	0	50	ACAA	in-vitro
NC[C@H](O)c1cccc(O)c1	119286	LRCXRAABFLIVAI-QMMMGPOBSA-N	153.181	0.384	0	50	ACAA	in-man
COc1ccc(N)cc1O	409187	BLQFHJKRTDIZLX-UHFFFAOYSA-N	139.154	0.983	0	50	ACAA	in-vitro
Cc1nc(C)n([C@@H](C)CC(=O)O)n1	818924	MCTPUSHEGYKPKV-YFKPBYRVSA-N	183.211	0.931	0	50	ACAA	
CCc1cc(CN)on1	6667695	LZSPQVFNMYRNEU-UHFFFAOYSA-N	126.159	0.696	0	50	ACAA	in-vitro
COC(=O)c1ccc(=O)[nH]c1	12471637	JTVVPKLHKMKWNN-UHFFFAOYSA-N	153.137	0.162	0	50	ACAA	in-vitro
O=c1ccc(C2CC2)n[nH]1	18854789	DFNMWYPHXDMYBS-UHFFFAOYSA-N	136.154	0.647	0	50	ACAA	in-vitro
Cc1nc(N)nn1C(C)C	19090909	UVRLGILFHWSWKE-UHFFFAOYSA-N	140.190	0.750	0	50	ACAA	in-vitro
COC(N(C)C)N(C)C	19324734	NCIMAYPZWJQYGN-UHFFFAOYSA-N	132.207	0.040	0	50	ACAA	in-vitro
C[C@@H]1CCCCN1CCN	19735201	DBSDZVMWEMKFCH-MRVPVSSYSA-N	142.246	0.820	0	50	ACAA	in-vitro
CCOC(=O)C1CC(O)C1	31829545	KTVUZBJHOAPDGC-UHFFFAOYSA-N	144.170	0.320	0	50	ACAA	in-vitro
CCOC(=O)/C=C/C(OC)OC	34187404	SIRJFJKWVNTUKV-AATRIKPKSA-N	174.196	0.725	0	50	ACAA	
COC(=O)c1nc(Cl)n[nH]1	42384036	NDZVUEAMBRJIIJ-UHFFFAOYSA-N	161.548	0.245	0	50	ACAA	in-vitro
Nc1nnc2ccc(C(=O)O)cn12	66324318	PYFBZFHVWCARRH-UHFFFAOYSA-N	178.151	0.010	0	50	ACAA	
N[C@@H]1CCOC2(CCOCC2)C1	67425198	PJWRZNHJMHNNFJ-MRVPVSSYSA-N	171.240	0.673	0	50	ACAA	in-vitro
O=C(O)c1cc2n[nH]cc2cn1	80442959	OAQMLQAXJBDDDJ-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
COC(=O)c1cccc(=O)n1C	95093075	INFQCCFXGFIXCI-UHFFFAOYSA-N	167.164	0.172	0	50	ACAA	in-vitro
COC(=O)[C@]1(C)CCOC1	95743234	OLEJMBKZVNRMOF-SSDOTTSWSA-N	144.170	0.586	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@@H]2C=C[C@@H]1C2=O	169398157	PDOOJMWVHLSMOZ-ZLUOBGJFSA-N	152.149	0.462	0	50	ACAA	in-vitro
Cn1cnc([C@@H]2CNC(=O)C2)c1	238521082	TUVQEGJDHDOGCJ-LURJTMIESA-N	165.196	0.024	0	50	ACAA	
O=C1O[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@H]3CO	257357696	PLQZGYNJIGZRKY-JAJWTYFOSA-N	168.192	0.176	0	50	ACAA	
Cn1nc(C(=O)O)cc1[C@@H]1CCCO1	258019147	HWTXYSANGDKRDD-QMMMGPOBSA-N	196.206	0.970	0	50	ACAA	
CCOC(=O)[C@H]1[C@H]2COC[C@H]21	261508801	XAESUVRCRNJFDR-KVSKUHBBSA-N	156.181	0.442	0	50	ACAA	in-vitro
COC[C@]1(N)COc2ccccc2C1	306195172	HVTCHUZKMRUOCB-NSHDSACASA-N	193.246	0.965	0	50	ACAA	
O=C(O)[C@]1(F)CNC[C@@H]1C1CC1	575535089	RDDUUZWOOPFMOO-SVRRBLITSA-N	173.187	0.409	0	50	ACAA	
OC[C@]1(F)CNC[C@@H]1C1CC1	1857780150	OIEODOAQPDBNLD-HTQZYQBOSA-N	159.204	0.316	0	50	ACAA	
O=C1NCCN1C(=O)c1ccccc1	37040	AJSFBSYWKIBTGP-UHFFFAOYSA-N	190.202	0.852	0	50	ACAA	
O=C(O)c1ccnnc1	154089	JUSIWJONLKBPDU-UHFFFAOYSA-N	124.099	0.175	0	50	ACAA	in-vitro
Nc1ncnc2cc[nH]c12	1575342	YRVFQPBPZCRUDX-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vivo
CN1CCC[C@@H](O)C1	1695063	UKANCZCEGQDKGF-ZCFIWIBFSA-N	115.176	0.073	0	50	ACAA	in-vitro
O=C(O)CCCn1cncn1	4503339	CHXJINAQOAKBSQ-UHFFFAOYSA-N	155.157	0.143	0	50	ACAA	in-vitro
C[C@@H](CO)C1=NCCO1	5019779	SWYMJLYPXAXHBJ-YFKPBYRVSA-N	129.159	0.044	0	50	ACAA	
COC(=O)CSc1ncn[nH]1	5660255	KLFSTRVXOZDNGG-UHFFFAOYSA-N	173.197	0.070	0	50	ACAA	
NCCC(=O)N1CCCCC1	6679790	WXNXYKNQQCRFSR-UHFFFAOYSA-N	156.229	0.348	0	50	ACAA	in-vitro
COCCSCC(=O)O	12480284	HYHUSCQKLIRJRS-UHFFFAOYSA-N	150.199	0.451	0	50	ACAA	in-vitro
Cc1nc(=O)n(CC(=O)O)c(C)c1C	14001661	WNAGWIJNNDCRBD-UHFFFAOYSA-N	196.206	0.253	0	50	ACAA	in-vitro
COCCNC(=O)c1cc(C)on1	16604420	WHAHETPIGXTEGK-UHFFFAOYSA-N	184.195	0.359	0	50	ACAA	
CN(CC(=O)O)Cc1ccncc1	19088321	WWHDOMCGMCEFJO-UHFFFAOYSA-N	180.207	0.598	0	50	ACAA	
Nc1cc(Br)ncn1	40448440	ZHTZYBZECZEMFQ-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	
COc1ccc(CCN)nc1	75085056	KDPHKMWTZDRIQU-UHFFFAOYSA-N	152.197	0.591	0	50	ACAA	in-vitro
C[C@H]1CNCCCC1=O	76571773	ITSNSGVYIGJVRI-LURJTMIESA-N	127.187	0.575	0	50	ACAA	in-vitro
O[C@@H]1CCC[C@@]12CCCN2	76574672	XQEIGYONVMVHCT-HTQZYQBOSA-N	141.214	0.653	0	50	ACAA	
COC(=O)C[C@H](N)c1ccc(O)cc1	95638298	NNIQEIHSKHWXLM-VIFPVBQESA-N	195.218	0.955	0	50	ACAA	in-vitro
Nc1ncnn2ccc(C(=O)O)c12	95707224	LDGURUYQUUPXPF-UHFFFAOYSA-N	178.151	0.010	0	50	ACAA	in-vitro
CCCC(=O)[C@@H]1C(=O)C[C@@H](C)OC1=O	102942763	WDNSVQDFZXRALY-HZGVNTEJSA-N	198.218	0.876	0	50	ACAA	
O=C1[C@H]2C=C[C@H]3C(=O)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23	104299465	BIRCTSWEBQJWAN-VNQPEFDQSA-N	186.210	0.989	0	50	ACAA	
CC(C)N1C[C@H](C)[C@H](N)C1	147349942	GUDNKWNWSKSETH-JGVFFNPUSA-N	142.246	0.674	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@H]2CCCN(C1)C2	149601865	JISBQNKQGWIOQM-SFYZADRCSA-N	169.224	0.803	0	50	ACAA	
C=CC(=O)N(C)[C@@H](C)C[S@@](C)=O	307946267	JMSVCBBKNHZCQE-JVXZTZIISA-N	189.280	0.398	0	50	ACAA	
COC[C@@H](N)C1(O)CCCC1	958528409	RCQJOVCQWOBTIJ-SSDOTTSWSA-N	159.229	0.265	0	50	ACAA	
N[C@H]1CCC[C@H](C(=O)O)C1	2169606	CKTUXQBZPWBFDX-WDSKDSINSA-N	143.186	0.589	0	50	ACAA	
NNc1cc(C(=O)O)ccc1C(=O)O	2533967	NPDGXVBAYQWWPO-UHFFFAOYSA-N	196.162	0.369	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)c(O)c1	2566107	OCZXDVNSNDITBS-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	in-vitro
CCCCN[N+](=O)[O-]	5309281	FCLOSAGZCUDMFV-UHFFFAOYSA-N	118.136	0.568	0	50	ACAA	
CC[C@H]1COCCN1	19091136	JBQWQBSRIAGTJT-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
NCCc1cnoc1	20417449	RQHDCARIPQMUKF-UHFFFAOYSA-N	112.132	0.176	0	50	ACAA	in-vitro
Nc1ccc(CO)nc1	21985574	FLSFZTQIYGDVFB-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
C1CC[C@@H]2CNCCN2CC1	22467700	ZKGVJAGQEZBTMV-SECBINFHSA-N	154.257	0.834	0	50	ACAA	
NCc1ncccc1F	26894061	QLRSPKRGYAGOEC-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	in-vitro
NC1CCN([C@@H]2CCCC[C@H]2O)CC1	37690844	RZZMYIRPKVMLDC-GHMZBOCLSA-N	198.310	0.713	0	50	ACAA	in-vitro
O=c1[nH]c2ncccc2s1	39134707	QNBCOTKTUBAHOD-UHFFFAOYSA-N	152.178	0.985	0	50	ACAA	
Nc1cncc(Cl)c1N	39325636	MRKXLZNVFZMVML-UHFFFAOYSA-N	143.577	0.899	0	50	ACAA	in-vitro
O=C(O)[C@@H]1COc2ccc(O)cc2O1	136685128	UHFWGCAZLOZOPK-QMMMGPOBSA-N	196.158	0.617	0	50	ACAA	in-vitro
O=C1NC=N[C@@H]2SC=C[C@@H]12	143764339	HMBHCKZRUIUKPK-UJURSFKZSA-N	154.194	0.347	0	50	ACAA	
COC(=O)C1CCN(C#N)CC1	168160502	PWQFHIFFLAYUPQ-UHFFFAOYSA-N	168.196	0.352	0	50	ACAA	
Nc1ccc([C@H]2CCOC2)nn1	229666228	RBIUSFYFEFYCIL-LURJTMIESA-N	165.196	0.563	0	50	ACAA	
COc1cccc2c(C(N)=O)n[nH]c12	238401871	LKEWBODRZZHNKB-UHFFFAOYSA-N	191.190	0.670	0	50	ACAA	
CC(=O)c1cnc2cc(C)nn2c1O	255963460	AWOXTOSIGLCWAM-UHFFFAOYSA-N	191.190	0.946	0	50	ACAA	
C=CC(=O)N[C@H]1COC[C@@H]1CC	699439925	JSWOHNBOWGWQHC-YUMQZZPRSA-N	169.224	0.714	0	50	ACAA	
FC1CC2(CCN2)C1	710673608	RZJRVBONAFLXTM-UHFFFAOYSA-N	115.151	0.850	0	50	ACAA	
O=C1C[C@H]2CC[C@H]1[C@H]1CNC[C@@H]12	1857780999	CUGRJJBSAKOYFA-BZNPZCIMSA-N	165.236	0.821	0	50	ACAA	
CC[C@@H]1CNC[C@@H]1NCCCF	1875339146	AYCZXLPSNNCVBW-BDAKNGLRSA-N	174.263	0.934	0	50	ACAA	
NC(=O)NC1CCCCC1	162621	WUESWDIHTKHGQA-UHFFFAOYSA-N	142.202	0.987	0	50	ACAA	in-vitro
O=C(O)C1(O)CCCCC1	390990	BPOVRAAUERBWFK-UHFFFAOYSA-N	144.170	0.766	0	50	ACAA	in-vitro
CNc1nnc(C)s1	1510477	VJRHHVGPZXCQSS-UHFFFAOYSA-N	129.188	0.888	0	50	ACAA	in-vitro
CCCCOCCN	1672246	BFBKUYFMLNOLOQ-UHFFFAOYSA-N	117.192	0.762	0	50	ACAA	
Cc1cccc(CN)n1	1690010	HXFYXLLVIVSPLT-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
O=C(O)CCCCN1C(=O)C=CC1=O	2527723	ACVAAFHNDGTZLL-UHFFFAOYSA-N	197.190	0.166	0	50	ACAA	
c1cncc(-c2ncn[nH]2)c1	3616799	PFUBXXBFRUAXCG-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	
CCOC(=O)[C@@H]1CC=CC[C@H]1N	4262535	PTXUIEXYXGXMEU-HTQZYQBOSA-N	169.224	0.843	0	50	ACAA	
O=C([C@H]1CCCNC1)N1CCCCC1	4287438	OSZRYTYCKGZYLB-JTQLQIEISA-N	196.294	0.999	0	50	ACAA	in-vitro
CC(=O)C[C@H]1C[C@H](C)C(=O)O1	4973102	XDZZBQYRCAUXGG-CAHLUQPWSA-N	156.181	0.917	0	50	ACAA	
O=[N+]([O-])n1nnc2ccccc21	6603300	LVLGHKHYCQJDIH-UHFFFAOYSA-N	164.124	0.471	0	50	ACAA	
O=C(O)CN1CCCCC1=O	15771725	LKYYGCNRZKZWLZ-UHFFFAOYSA-N	157.169	0.084	0	50	ACAA	in-vitro
Nc1nc[nH]c(=O)c1Br	18153660	HZDFWPAVCWGZPV-UHFFFAOYSA-N	190.000	0.115	0	50	ACAA	
Nc1cc(F)cnc1N	21981774	MGBUJACQIBNLAU-UHFFFAOYSA-N	127.122	0.385	0	50	ACAA	
c1csc(N2CC[C@H]3CNC[C@H]32)n1	36268490	YSPIZOUVFAZFIE-JGVFFNPUSA-N	195.291	0.941	0	50	ACAA	
COC(=O)C12CC(N)(C1)C2	38847100	IIYIKAGIHQBRNZ-UHFFFAOYSA-N	141.170	0.041	0	50	ACAA	in-vitro
Clc1cn2cnnc2cn1	77054734	AEYXOXKPWJKVTB-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
COc1cc(CO)c(F)cn1	98181697	GESKOFMAAHVWFR-UHFFFAOYSA-N	157.144	0.722	0	50	ACAA	in-vitro
O=C(O)Cn1cnc(C(F)(F)F)n1	108341620	NVZGAIYKTMFGHH-UHFFFAOYSA-N	195.100	0.382	0	50	ACAA	
CONCCNC(=O)OC(C)(C)C	158127520	CGTHSTBSJGODTF-UHFFFAOYSA-N	190.243	0.662	0	50	ACAA	in-vitro
CN1C(=O)NCc2cccc(N)c21	200977320	IRNNNUOJKHBGLS-UHFFFAOYSA-N	177.207	0.928	0	50	ACAA	
C=CC(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2	227747691	RXUAFRYXMGIROA-FXQIFTODSA-N	195.218	0.637	0	50	ACAA	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	245204371	AIMKQBORRFFXGP-HSNKUXOKSA-N	198.218	0.906	0	50	ACAA	
OC[C@H]1[C@H]2[C@H]3[C@H]4[C@H]([C@H]1CO)[C@@H]1[C@H]4[C@H]3[C@@H]21	247938397	OTOALFRAOJIXOA-GZSRWFMOSA-N	192.258	0.201	0	50	ACAA	
C1CC2(C1)CN[C@@H]1COC[C@@H]12	299805305	HSHQTJIPOQZBLR-JGVFFNPUSA-N	153.225	0.775	0	50	ACAA	
Fc1cnc(Cl)n2ncnc12	584904548	AHNKQZVQUORKNR-UHFFFAOYSA-N	172.550	0.917	0	50	ACAA	
C=CC(=O)N1C[C@H]2COC[C@H]2C1	718368656	ZBVPGCUQJXECAI-OCAPTIKFSA-N	167.208	0.277	0	50	ACAA	
OC[C@@H]1COC2(CCC2)C1	953119842	MQEVNJGAJHVBPR-SSDOTTSWSA-N	142.198	0.938	0	50	ACAA	
CC(C)(C)CN=c1nc(O)[nH]c(O)n1	1690169285	NNTGXVJZNOSNQZ-UHFFFAOYSA-N	198.226	0.163	0	50	ACAA	
COc1ccc(OCC(N)=O)cc1	128146	KUPMGNARMIATFA-UHFFFAOYSA-N	181.191	0.559	0	50	ACAA	
O=C(O)[C@@H](O)c1ccc(F)cc1	394705	RWCMOQXHIDWDDJ-ZETCQYMHSA-N	170.139	0.944	0	50	ACAA	in-vitro
CC(C)(C)OCC(=O)O	1494964	HQLILHPGWSURBT-UHFFFAOYSA-N	132.159	0.886	0	50	ACAA	in-vitro
CCC[C@]1(C)CC(=O)NC1=O	2003966	VXXGMHKGORIRTK-MRVPVSSYSA-N	155.197	0.839	0	50	ACAA	
COCOCOC	2031613	NSPJNIDYTSSIIY-UHFFFAOYSA-N	106.121	0.211	0	50	ACAA	
COCCNC(C)C	2516941	UMCVTLHNNUEZDO-UHFFFAOYSA-N	117.192	0.631	0	50	ACAA	in-vitro
NC(=O)CCc1ccc(O)cc1	2556352	OEHZEBOCZWCVMK-UHFFFAOYSA-N	165.192	0.810	0	50	ACAA	in-vitro
CCOC(=O)/C(O)=C/C(C)=O	3861646	JTJFWJIHXKWLNS-XQRVVYSFSA-N	158.153	0.580	0	50	ACAA	
CNC(=O)c1cccc(C(=O)OC)c1	10291801	YHIDWINLPJYINB-UHFFFAOYSA-N	193.202	0.833	0	50	ACAA	
O=C(O)/C=C\C=C\C(=O)O	13509058	TXXHDPDFNKHHGW-HSFFGMMNSA-N	142.110	0.268	0	50	ACAA	endogenous,in-vitro
O=S(=O)(O)C(F)(F)C(F)F	15442244	KZWJWYFPLXRYIL-UHFFFAOYSA-N	182.094	0.732	0	50	ACAA	
CNCc1nc(-c2ccncc2)no1	19089555	RZCOOSAGMYPSOK-UHFFFAOYSA-N	190.206	0.851	0	50	ACAA	in-vitro
C[C@@H](CO)n1cccn1	19092029	CMPLWMNHSXWAPK-LURJTMIESA-N	126.159	0.436	0	50	ACAA	in-vitro
NCCCCNC(=S)S	33649605	PDNFAKPDBGFCHJ-UHFFFAOYSA-N	164.299	0.530	0	50	ACAA	
O=C1CCCCNC1	34744940	XYGKKJHGZOGVBL-UHFFFAOYSA-N	113.160	0.329	0	50	ACAA	in-vitro
COC(=O)c1cccnc1CN	38433939	PIKGZGDTIQDIGI-UHFFFAOYSA-N	166.180	0.327	0	50	ACAA	
c1cn2c(n1)CCC2	38864208	ZWETXQBHVRWLPW-UHFFFAOYSA-N	108.144	0.829	0	50	ACAA	in-vitro
c1nnc([C@H]2CCCNC2)[nH]1	42040985	IZHAMQUVVWJULL-LURJTMIESA-N	152.201	0.272	0	50	ACAA	in-vitro
C[C@@H](CO)C1CCNCC1	42384141	SELWGLUXAIGHLL-ZETCQYMHSA-N	143.230	0.614	0	50	ACAA	in-vitro
O=c1[nH]nc(C2CC2)o1	49584948	XQEHJYQOJAPJSG-UHFFFAOYSA-N	126.115	0.240	0	50	ACAA	in-vitro
N=C(N)NCCOC1CCCCC1	70168475	SHALVFBAIPWGTB-UHFFFAOYSA-N	185.271	0.819	0	50	ACAA	
CC(=O)NCc1cncnc1	96300842	YCOYGPOQCNGNNJ-UHFFFAOYSA-N	151.169	0.113	0	50	ACAA	
N[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	101743136	FCYFJGGJCJDCPB-ZTYPAOSTSA-N	153.181	0.220	0	50	ACAA	
CC(C)N1C[C@H]2C[C@H]1CN2	149676239	FUMTXFNRSOTREL-SFYZADRCSA-N	140.230	0.441	0	50	ACAA	
Cc1nc(C)n(CC2OCCO2)n1	170592233	QBFFNTRPDPQSOL-UHFFFAOYSA-N	183.211	0.268	0	50	ACAA	
O=C1OCc2cn[nH]c21	196156121	PHNPUYVDCUKBCL-UHFFFAOYSA-N	124.099	0.080	0	50	ACAA	
CCn1nc(C)c(CN)n1	306658605	IWRGUHWOJAGIEM-UHFFFAOYSA-N	140.190	0.065	0	50	ACAA	
CN(C)Nc1ccc(C(N)=O)nc1	536954210	OQWNEOKJPLKTTM-UHFFFAOYSA-N	180.211	0.069	0	50	ACAA	
C=CC(=O)N1C[C@@H]2[C@@H](COC)[C@@H]2C1	888098523	MZPQRXCXMUELRS-BRPSZJMVSA-N	181.235	0.523	0	50	ACAA	
O=C1NC(=O)C2(CCCCC2)N1	78235	NERNEXMEYQFFHU-UHFFFAOYSA-N	168.196	0.529	0	50	ACAA	in-vitro
N[C@@H]1c2ccccc2C[C@@H]1O	154815	LOPKSXMQWBYUOI-DTWKUNHWSA-N	149.193	0.603	0	50	ACAA	in-vitro
Cc1ccc(C(=O)C(O)O)cc1	1595135	XYZCEPPNDUWKPE-UHFFFAOYSA-N	166.176	0.488	0	50	ACAA	
N[C@@H](C(=O)O)[C@@H](O)c1cccs1	1702613	GNUCLSFLDHLOBV-RITPCOANSA-N	187.220	0.193	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](OC)C(=O)C(F)F	4255127	LMNQHSHJXFKRQY-YFKPBYRVSA-N	196.149	0.399	0	50	ACAA	
CCCCN1C[C@H](C(=O)O)CC1=O	5487870	LLPSQGIRADJCIU-SSDOTTSWSA-N	185.223	0.720	0	50	ACAA	in-vitro
COC(C)(C)CN	12953557	ZSTYQALWKOGXOV-UHFFFAOYSA-N	103.165	0.370	0	50	ACAA	in-vitro
O=C(O)C(=O)NC1CCCC1	19092854	XYYFQOQNHIZVBG-UHFFFAOYSA-N	157.169	0.130	0	50	ACAA	in-vitro
CCOC(=O)CN1CCC(=O)CC1	19472306	PIYSHWJITBULOI-UHFFFAOYSA-N	185.223	0.214	0	50	ACAA	in-vitro
Cc1coc(C=O)n1	20443719	WQFUYXRLSRTPKS-UHFFFAOYSA-N	111.100	0.796	0	50	ACAA	in-vitro
CC(C)(CO[N+](=O)[O-])C(=O)O	28358176	AOADQMBSEJVBHG-UHFFFAOYSA-N	163.129	0.306	0	50	ACAA	
Clc1ncc2c(n1)CCNC2	35269973	AFGGDJZHKDARGC-UHFFFAOYSA-N	169.615	0.776	0	50	ACAA	in-vitro
C[C@H](O)c1cncnc1	39052855	LHBKMPNNYVQNRE-YFKPBYRVSA-N	124.143	0.530	0	50	ACAA	in-vitro
COC(=O)[C@H]1C=C[C@@H](N)C1	39083074	ANVYHALMQXHQSG-NTSWFWBYSA-N	141.170	0.063	0	50	ACAA	in-vitro
N[C@@H](CO)c1ccncc1Cl	74309838	PUAQERXTBTYTIB-ZETCQYMHSA-N	172.615	0.727	0	50	ACAA	
Cc1cncc(NN)n1	75759764	AATYMXZXBKVLJW-UHFFFAOYSA-N	124.147	0.071	0	50	ACAA	
CC1(C)C(=O)N=C2NC=CC=C21	91252460	CLQOBOAKNXTWQK-UHFFFAOYSA-N	162.192	0.995	0	50	ACAA	in-vitro
CN1CCC(F)(F)[C@@H](O)C1	222831137	FRNCYUTVQQCONL-YFKPBYRVSA-N	151.156	0.318	0	50	ACAA	
O=C1OCCN1[C@@H]1CCCNCC1	226482791	LFEZAYZKVYITKA-MRVPVSSYSA-N	184.239	0.581	0	50	ACAA	
COC(=O)[C@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@H]42	247860955	VZNFAXUDGDVVBT-MXGAMYKTSA-N	176.215	0.917	0	50	ACAA	
C[C@H]1C[C@@H]2C[C@@H](C)C(=O)N2C1=O	253740447	VCVOSMKSUIWFPH-ZMONIFLSSA-N	167.208	0.790	0	50	ACAA	
CNC(=O)c1cccc2c1nnn2C	1875354839	QJSHNJVQOCWXQD-UHFFFAOYSA-N	190.206	0.328	0	50	ACAA	
O=C(O)[C@H]1COc2ccccc2O1	54812	HMBHAQMOBKLWRX-MRVPVSSYSA-N	180.159	0.911	0	50	ACAA	in-vitro
CC[C@@H](C)[C@H](N)C(=O)O	388312	AGPKZVBTJJNPAG-UHNVWZDZSA-N	131.175	0.444	0	50	ACAA	endogenous,in-man
CCOC(=O)/C=C(/C)N1CCOCC1	402210	CENCNIGVANECFS-HJWRWDBZSA-N	199.250	0.786	0	50	ACAA	in-vitro
COc1ccccc1C(N)=O	410136	MNWSGMTUGXNYHJ-UHFFFAOYSA-N	151.165	0.794	0	50	ACAA	
CSCCO	1577077	WBBPRCNXBQTYLF-UHFFFAOYSA-N	92.163	0.342	0	50	ACAA	endogenous,in-man
CC(=O)C1CC1	1577097	HVCFCNAITDHQFX-UHFFFAOYSA-N	84.118	0.985	0	50	ACAA	
COC(=O)CC(=O)C(C)C	2389939	HNNFDXWDCFCVDM-UHFFFAOYSA-N	144.170	0.775	0	50	ACAA	in-vitro
C[C@@H]1CCC(=O)N1C	5020021	FILVIKOEJGORQS-RXMQYKEDSA-N	113.160	0.627	0	50	ACAA	
CN1C(=S)NC(C)(C)C[C@@]1(C)O	5496740	PHZPZOCEZRPCMC-MRVPVSSYSA-N	188.296	0.684	0	50	ACAA	
C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O	6066875	VMLNPJDEXLLCQG-DGCAKLBHSA-N	184.191	0.006	0	50	ACAA	biogenic,in-vitro
CC(C)N1CC[C@@H](C(=O)O)C1	15635622	OIBRWNMZOQFCTH-SSDOTTSWSA-N	157.213	0.801	0	50	ACAA	
Cc1noc2nc[nH]c(=O)c12	17061891	KEKKJTWWTYIYGB-UHFFFAOYSA-N	151.125	0.220	0	50	ACAA	in-vitro
COC[C@H](N)c1ccnn1C	19091512	GVXSNDGQVGYILF-LURJTMIESA-N	155.201	0.066	0	50	ACAA	in-vitro
O=C1c2ccccc2C2=NCCN12	25629393	KBYGABSMKUYDEM-UHFFFAOYSA-N	172.187	0.903	0	50	ACAA	
CO[C@@H](C)[C@@H](C)O	32210937	HJHFJCUIVDTESF-UHNVWZDZSA-N	104.149	0.402	0	50	ACAA	in-vitro
CCc1nc(N)sc1C(=O)O	42384191	OHUPJQLYQCVDHP-UHFFFAOYSA-N	172.209	0.986	0	50	ACAA	in-vitro
COC(=O)[C@H]1Cc2ccc(N)cc2N1	44138708	HEEIYQARUDOUMI-SECBINFHSA-N	192.218	0.778	0	50	ACAA	in-vitro
OCc1nccc(C(F)(F)F)n1	62701792	UAUKCOHAEJTUND-UHFFFAOYSA-N	178.113	0.988	0	50	ACAA	in-vitro
c1ccc([C@H]2CNCCN2)cc1	94986202	RIMRLBGNCLMSNH-SNVBAGLBSA-N	162.236	0.921	0	50	ACAA	in-vitro
N#CN1CCCC[C@H]1CCO	168159490	SALJWGGAEVGWRM-QMMMGPOBSA-N	154.213	0.704	0	50	ACAA	
CO[C@@H](C(=O)O)C(=O)OC(C)(C)C	200328290	GYIFQIIXFNIGSW-YFKPBYRVSA-N	190.195	0.428	0	50	ACAA	in-vitro
CCOCCOc1nccnc1N	230669985	DKVCIIPGKCHDAK-UHFFFAOYSA-N	183.211	0.474	0	50	ACAA	
Cc1n[nH]cc1S(C)(=O)=O	238476391	DXWNTDPQIPHBGH-UHFFFAOYSA-N	160.198	0.122	0	50	ACAA	
CCN1CC(C)(C)NCCC1=O	259205397	JHBYWJKGCRNFQM-UHFFFAOYSA-N	170.256	0.607	0	50	ACAA	
NC[C@H]1C[C@@H](C(F)(F)F)CO1	536956695	ALFFQQPFGVFERR-RFZPGFLSSA-N	169.146	0.913	0	50	ACAA	
Nc1nc2cc(C(=O)O)c(O)cc2o1	606241682	VUOMXEBQVDHRFQ-UHFFFAOYSA-N	194.146	0.814	0	50	ACAA	
C[C@H](CNC(=O)C1CC1)c1ncon1	1472029227	LVPJEXOUKQNJLU-ZCFIWIBFSA-N	195.222	0.699	0	50	ACAA	
CN(C)P(N(C)C)N(C)C	154689	XVDBWWRIXBMVJV-UHFFFAOYSA-N	163.205	0.898	0	50	ACAA	in-vitro
C=CC(=O)N1CCOCC1	1623625	XLPJNCYCZORXHG-UHFFFAOYSA-N	141.170	0.031	0	50	ACAA	in-vitro
COC(=O)CCC(C(C)=O)C(C)=O	1721255	XFUDNZLAPUHONL-UHFFFAOYSA-N	186.207	0.734	0	50	ACAA	in-vitro
COc1cc(N)c(N)cc1OC	1724193	SKIUVOVOIJBJPN-UHFFFAOYSA-N	168.196	0.868	0	50	ACAA	in-vitro
NC[C@@H]1CCCCO1	2044239	NYGCBQKDTGBHSC-LURJTMIESA-N	115.176	0.514	0	50	ACAA	in-vitro
CCCn1nccc1C(=O)O	2537967	WGJWTCXVNOHDSG-UHFFFAOYSA-N	154.169	0.991	0	50	ACAA	in-vitro
Nc1cc(C(F)(F)F)c[nH]c1=O	3181875	UKJVAYOQXPDMHO-UHFFFAOYSA-N	178.113	0.976	0	50	ACAA	
NC(=O)c1cc(=O)c2ccccc2o1	3608876	MAKIKFDCXZZVDX-UHFFFAOYSA-N	189.170	0.892	0	50	ACAA	
Nc1cc2c(cc1N)OCCO2	4499180	FJRUWRJAJNEIKD-UHFFFAOYSA-N	166.180	0.622	0	50	ACAA	in-vitro
C[C@@H]1C=CC[C@@H](C(=O)O)[C@H]1C(=O)O	6130014	ZPRXNOLDOXHXIQ-QYNIQEEDSA-N	184.191	0.984	0	50	ACAA	in-vitro
CCCNC(=O)N1CCN(C)CC1	6704616	FMYNCYDORCRGJY-UHFFFAOYSA-N	185.271	0.353	0	50	ACAA	
Cc1ccc(S(=O)(=O)NO)cc1	13813791	XMJJPCJUQLGGND-UHFFFAOYSA-N	187.220	0.663	0	50	ACAA	in-vitro
Cc1cc(=O)n2ncc(C(=O)O)c2[nH]1	18206057	MVGJSQSIGDDWRK-UHFFFAOYSA-N	193.162	0.029	0	50	ACAA	
C1C[C@@H]2CNCCN2C1	19370339	FTTATHOUSOIFOQ-SSDOTTSWSA-N	126.203	0.054	0	50	ACAA	in-vitro
Nc1cc(CC(=O)O)ccn1	21985032	MAPLKZRJKHIYAZ-UHFFFAOYSA-N	152.153	0.291	0	50	ACAA	in-vitro
CN1C(=O)Cc2c(Cl)ncnc21	95707950	JQIYVPLKHMHJLP-UHFFFAOYSA-N	183.598	0.649	0	50	ACAA	in-vitro
CCOC(=O)N1CC=C[C@H](O)C1	96032164	HDWVZWCHYNYDFC-ZETCQYMHSA-N	171.196	0.376	0	50	ACAA	biogenic
COC(=O)CCc1nocc1C=O	199094760	RWIJNCSNMKKZTL-UHFFFAOYSA-N	183.163	0.593	0	50	ACAA	
N[C@@]12CCCN(CC1)C2	211635247	YTPKQQNPBLHPPM-ZETCQYMHSA-N	126.203	0.183	0	50	ACAA	
NCC1CC2(CC(O)C2)C1	253496073	BGYRPUGBZRCIOG-UHFFFAOYSA-N	141.214	0.496	0	50	ACAA	
N[C@H]1CCCn2nc(C(=O)O)cc21	675050593	BSPOWRZGODBTPH-YFKPBYRVSA-N	181.195	0.375	0	50	ACAA	
N[C@@H](C1CCC1)[C@@]1(O)CCCOC1	958528139	MRRRARUUOLWLTJ-VHSXEESVSA-N	185.267	0.655	0	50	ACAA	
O=C(O)[C@]12CC=CCN1CCC2	1536219801	DSKLQNSOWRTDJM-SECBINFHSA-N	167.208	0.866	0	50	ACAA	
O=C(O)C[C@H]1CNC2(CCOCC2)C1	1775954804	KVUFLCQNWQSWCG-MRVPVSSYSA-N	199.250	0.620	0	50	ACAA	
CC[C@@H](C)[C@@H]1NC(=O)NC1=O	449362	ZUYPRBNQYTZYIK-UHNVWZDZSA-N	156.185	0.241	0	50	ACAA	
CCOC(=O)CCCCC(N)=O	1700501	VUDYJOYXJZTFPG-UHFFFAOYSA-N	173.212	0.595	0	50	ACAA	
C[C@@H]1CCC(=O)NC1=O	2011500	DKCRDQKHMMPWPG-SCSAIBSYSA-N	127.143	0.059	0	50	ACAA	
N[C@H](Cc1cscn1)C(=O)O	2568080	WBZIGVCQRXJYQD-RXMQYKEDSA-N	172.209	0.098	0	50	ACAA	in-vitro
C[C@]1(O)CCOC(=O)C1	4202722	JYVXNLLUYHCIIH-LURJTMIESA-N	130.143	0.074	0	50	ACAA	endogenous,in-man
C[C@@H](CN)CCCN	4521361	JZUHIOJYCPIVLQ-ZCFIWIBFSA-N	116.208	0.320	0	50	ACAA	in-vitro
COc1cccc2c1CCNC2=O	4851104	OESOLVOZJGIVMY-UHFFFAOYSA-N	177.203	0.981	0	50	ACAA	in-vitro
CNCCn1nc(C)cc1C	6667696	FWJJGNBLVKMBKU-UHFFFAOYSA-N	153.229	0.719	0	50	ACAA	in-vitro
Cc1nc2c(N)cccn2n1	32189568	JNANRNUHYLQPFB-UHFFFAOYSA-N	148.169	0.620	0	50	ACAA	in-vitro
COc1ccc2c(c1)CC(=O)NCC2	32628483	WUNQZFYRIABBKP-UHFFFAOYSA-N	191.230	0.910	0	50	ACAA	in-vitro
O=Cc1nc(C(=O)O)cs1	39063130	DWYUJPDNWBOFEI-UHFFFAOYSA-N	157.150	0.654	0	50	ACAA	
COC(=O)Cc1ncccn1	39225042	ZDUBLLCAMMIGFH-UHFFFAOYSA-N	152.153	0.192	0	50	ACAA	in-vitro
O=CO[C@H]1C=CCOCC1	45070153	PAQNCFYNXDXUCA-ZETCQYMHSA-N	142.154	0.505	0	50	ACAA	
Cn1ccc2cc[nH]c(=O)c21	62152053	MKLDTQZQFAGIBR-UHFFFAOYSA-N	148.165	0.867	0	50	ACAA	in-vitro
NCC1(CCO)CCC1	78903802	WSWCSURNOQMPRC-UHFFFAOYSA-N	129.203	0.498	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1OC12CCC2	88120827	UWDSUEYRJVSLEZ-ZCFIWIBFSA-N	156.181	0.871	0	50	ACAA	
O=C1[C@@H]2C[C@@H]2C2(OCCO2)[C@H]2C[C@@H]12	247703762	BXEPXNJZQDKLGV-NGJRWZKOSA-N	180.203	0.584	0	50	ACAA	
NC[C@]1(CC(F)F)CCCN1	261507404	ICYDMKLCGNFEEL-SSDOTTSWSA-N	164.199	0.723	0	50	ACAA	
Nc1cccc2nonc12	158119	IPCMVRZVNJHUHR-UHFFFAOYSA-N	135.126	0.805	0	50	ACAA	in-vitro
CC1(C(=O)O)CC1	2140840	DIZKLZKLNKQFGB-UHFFFAOYSA-N	100.117	0.871	0	50	ACAA	in-vitro
Cc1cc(N)n2ncnc2n1	4129688	WCHZTJMYPRSTPF-UHFFFAOYSA-N	149.157	0.015	0	50	ACAA	in-vitro
O=[S@@](O)O[C@@H](O)c1ccccn1	5572607	ILZKBZJNRBAFHJ-ZCFIWIBFSA-N	189.192	0.226	0	50	ACAA	
COC(=O)c1cccc(OCCN)c1	16652293	LUJWVFVJBGPTQJ-UHFFFAOYSA-N	195.218	0.811	0	50	ACAA	in-vitro
NCc1noc(C2CC2)n1	19092796	OHHMKIRNPAHPPV-UHFFFAOYSA-N	139.158	0.406	0	50	ACAA	in-vitro
C[C@@H]1CN(CCCCN)C[C@@H](C)O1	19402116	ODJBPQYPAKLTSU-NXEZZACHSA-N	186.299	0.835	0	50	ACAA	in-vitro
COCc1csc(N)n1	31772050	YLYDMVVGZJUBDE-UHFFFAOYSA-N	144.199	0.872	0	50	ACAA	in-vitro
CNc1nccc(C=O)n1	39052399	HGTHYMOKILRDHL-UHFFFAOYSA-N	137.142	0.331	0	50	ACAA	in-vitro
CO[C@@H](C)CCN	41042689	IQKTYAYBZRHHJI-YFKPBYRVSA-N	103.165	0.370	0	50	ACAA	
COc1ccc2nc(N)nn2c1	66352050	BLGYAIWJMVWVDS-UHFFFAOYSA-N	164.168	0.320	0	50	ACAA	in-vitro
O=C1C[C@H]2C[C@H]1[C@H](C(=O)O)C2	101645650	RUOYCLYBCGDWPG-HCWXCVPCSA-N	154.165	0.686	0	50	ACAA	
CCN1N=CCC1=O	113172910	NZFRIOGEBLHAST-UHFFFAOYSA-N	112.132	0.224	0	50	ACAA	
COc1cc(CN)c(F)cn1	211990863	RKRMSVQGAOWYLT-UHFFFAOYSA-N	156.160	0.688	0	50	ACAA	
COC(=O)[C@]1(C)C[C@H](N)CCO1	642885468	KZROLUVOBXVEDP-SVRRBLITSA-N	173.212	0.056	0	50	ACAA	
C[C@]1(C(=O)O)C=CCCN1	1857783476	SKORHEVQAGELLS-SSDOTTSWSA-N	141.170	0.379	0	50	ACAA	
COCc1ncn(CC2CC2)n1	1875281291	ZVLHGAXIVREBKK-UHFFFAOYSA-N	167.212	0.835	0	50	ACAA	
C[n+]1cccc(C(=O)O)c1	1082	WWNNZCOKKKDOPX-UHFFFAOYSA-O	138.146	0.209	0	50	ACAA	endogenous,in-man
Cn1cccc1C(=O)O	158566	ILAOVOOZLVGAJF-UHFFFAOYSA-N	125.127	0.723	0	50	ACAA	in-vitro
Nc1cc(C(=O)O)c(N)cc1C(=O)O	330106	WIOZZYWDYUOMAY-UHFFFAOYSA-N	196.162	0.247	0	50	ACAA	
CCOCC(=O)OC	1566417	PPFNAOBWGRMDLL-UHFFFAOYSA-N	118.132	0.196	0	50	ACAA	
Fc1cc(F)nc(F)n1	1845800	NTSYSQNAPGMSIH-UHFFFAOYSA-N	134.060	0.894	0	50	ACAA	in-vitro
O[C@H]1CCCCO1	3606317	CELWCAITJAEQNL-RXMQYKEDSA-N	102.133	0.505	0	50	ACAA	in-vitro
CC(=O)Nc1ncc[nH]1	13354633	VBMWKMUTTTVHTM-UHFFFAOYSA-N	125.131	0.368	0	50	ACAA	in-vitro
Cc1cc(=O)[nH]c(C)n1	18077160	UQFHLJKWYIJISA-UHFFFAOYSA-N	124.143	0.387	0	50	ACAA	in-vitro
COC1CC(C(=O)O)C1	20446499	PRADZEMZRCCINO-UHFFFAOYSA-N	130.143	0.496	0	50	ACAA	
CNC[C@@H](C)N1CCCC1	22073558	ICMKVQKZELETEM-MRVPVSSYSA-N	142.246	0.690	0	50	ACAA	in-vitro
O=C1N=C(O)CC12CCNCC2	34625909	WODIALSWFWKWMM-UHFFFAOYSA-N	168.196	0.243	0	50	ACAA	
NC(=S)c1ncccn1	36378515	QAUHVPUYFSGVME-UHFFFAOYSA-N	139.183	0.111	0	50	ACAA	in-vitro
C[C@@H](Cn1cncn1)C(N)=S	36987050	GSTZKEVDDFIVIZ-YFKPBYRVSA-N	170.241	0.200	0	50	ACAA	in-vitro
O=C1OCC2(CCNCC2)O1	49584879	LWUMZEBRKKPBIR-UHFFFAOYSA-N	157.169	0.275	0	50	ACAA	in-vitro
O=C(O)C(=O)CC(F)(F)F	80170593	IXGAKEYUIVMAER-UHFFFAOYSA-N	156.059	0.593	0	50	ACAA	
NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2	101021347	VVIRPKPFCUBDFV-XAMCCFCMSA-N	195.218	0.385	0	50	ACAA	
Cc1c(Cl)cn[nH]c1=O	147879199	KFYSTBCKLBQPON-UHFFFAOYSA-N	144.561	0.732	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC[C@H]2CCC[C@H]2N1	210183580	VMJPPYUFINHOCR-PRJMDXOYSA-N	169.224	0.992	0	50	ACAA	
N[C@@H]1CC[C@]2(C(=O)O)C[C@H]12	211743048	LPKHURXIHOULID-XAHCXIQSSA-N	141.170	0.198	0	50	ACAA	
O=C1[C@H]2C[C@H]2C2(OCCO2)[C@H]2C[C@@H]12	247703763	BXEPXNJZQDKLGV-SOSBWXJGSA-N	180.203	0.584	0	50	ACAA	
C=CC(=O)N[C@H]1CCCC[C@H]1C(N)=O	791380099	NQFOTHQDQSDHBN-SFYZADRCSA-N	196.250	0.333	0	50	ACAA	
O=C(O)c1ccsc1-n1cnnn1	1857779279	XLZLMBUAPONNQS-UHFFFAOYSA-N	196.191	0.422	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@H]1C[C@H]2O	1875322956	PSHOQIFFKHFFDP-LXGUWJNJSA-N	141.214	0.495	0	50	ACAA	
O=C(O)CNC(=O)c1ccccc1O	125017	ONJSZLXSECQROL-UHFFFAOYSA-N	195.174	0.207	0	50	ACAA	endogenous,in-man
CS(=O)(=O)CC(=O)c1cccnc1	153867	QZDCCDXBVBSBCX-UHFFFAOYSA-N	199.231	0.309	0	50	ACAA	in-vitro
C[C@H]1NCCS1	2014873	DQMLFUMEBNHPPB-BYPYZUCNSA-N	103.190	0.669	0	50	ACAA	endogenous,in-man
COc1cc(O)ccc1CO	2561247	IMPDSJJLYGGTPW-UHFFFAOYSA-N	154.165	0.893	0	50	ACAA	in-vitro
CCOC(=O)C(F)(F)[C@H](O)OCC	2568734	DCDGEVPPIDIMON-RXMQYKEDSA-N	198.165	0.540	0	50	ACAA	in-vitro
CC1=NN2C(=N)CC(=O)N=C2S1	4465141	RJNJZXXILMUNNE-UHFFFAOYSA-N	182.208	0.632	0	50	ACAA	
CC1OCC2(CO1)COC(C)OC2	5458275	WPVDFWYVAPVLEK-UHFFFAOYSA-N	188.223	0.758	0	50	ACAA	
O=C(O)[C@@H]1CC12CC2	6185550	WAHIIXTYAWFIFE-BYPYZUCNSA-N	112.128	0.871	0	50	ACAA	in-vitro
C[C@@H](N)Cc1cccnc1	7277178	PUEWSNLDTZQXLN-SSDOTTSWSA-N	136.198	0.971	0	50	ACAA	in-vitro
CNC[C@H](O)c1ccc(OC)cc1	11802939	IWLPVZQFUJSAKT-JTQLQIEISA-N	181.235	0.948	0	50	ACAA	in-vitro
CC(C)N1CC[C@@H](CO)C1	11892471	AAHDGWGNYJVYMG-MRVPVSSYSA-N	143.230	0.709	0	50	ACAA	in-vitro
CCOC(=O)c1c[nH]ccc1=O	14983011	ADNXCHQUIPXULO-UHFFFAOYSA-N	167.164	0.552	0	50	ACAA	in-vitro
CCCn1cc(N)nn1	19089908	GROQSPMDHNYZBL-UHFFFAOYSA-N	126.163	0.270	0	50	ACAA	in-vitro
OCCNc1ccccn1	19093674	UYLOQLKUWBXBBN-UHFFFAOYSA-N	138.170	0.486	0	50	ACAA	in-vitro
O=Cc1cncc2c1NCCO2	39961387	AVPDOPKJJSOXSJ-UHFFFAOYSA-N	164.164	0.698	0	50	ACAA	in-vitro
CC(=O)CC1(C)O[C@@H]2COC[C@H]2O1	44075528	RGYHEPWCPQAJSI-HTQZYQBOSA-N	186.207	0.496	0	50	ACAA	in-vitro
O=C(O)c1cn(C[C@@H]2CCCO2)nn1	50213536	AJAXVPMCOPZDFD-LURJTMIESA-N	197.194	0.155	0	50	ACAA	
CN(C)[C@H]1CCC[C@H](O)C1	86601794	PYYBPWSWSPMKTL-YUMQZZPRSA-N	143.230	0.852	0	50	ACAA	
CCOC(=O)C1[C@H]2COC[C@H]12	100043713	XAESUVRCRNJFDR-WDSKDSINSA-N	156.181	0.442	0	50	ACAA	
FC1(F)C[C@@H]2CNC[C@H]21	104581402	GETFYARBJRZNMZ-RFZPGFLSSA-N	133.141	0.861	0	50	ACAA	
Cc1nn(C)c2c(O)nncc12	299805447	OPCFDCSZKUXVME-UHFFFAOYSA-N	164.168	0.377	0	50	ACAA	
Cc1c(C)[n+]([O-])cn1C(C)(C)C(=O)O	687728567	MRRBQIOOJHODNL-UHFFFAOYSA-N	198.222	0.558	0	50	ACAA	
C=CC(=O)N1CCc2c(ncn2C)C1	848978992	GKHARZJHDTVITF-UHFFFAOYSA-N	191.234	0.491	0	50	ACAA	
CC[C@H](N)[C@]1(O)CCCOCC1	958527702	FAOABVRWAYXZIG-IUCAKERBSA-N	173.256	0.655	0	50	ACAA	
CCC[C@H]1COC[C@H]2CNCCN12	1800408235	CJCPWDXRYMSYDY-VHSXEESVSA-N	184.283	0.459	0	50	ACAA	
N[C@H]1C2C[C@H]3[C@@H](C2)C13C(=O)O	1857779338	GPYJNGCBGYVLJI-WKMJYAAZSA-N	153.181	0.054	0	50	ACAA	
C[C@@H](N)COc1cc(C(=O)O)ccn1	1875381118	KSVGXSXNISEJPH-ZCFIWIBFSA-N	196.206	0.506	0	50	ACAA	
O=c1cccc2n1C[C@H]1CNC[C@@H]2C1	49583	ANJTVLIZGCUXLD-BDAKNGLRSA-N	190.246	0.555	0	50	ACAA	biogenic,world
CCCOC(N)=O	1680421	YNTOKMNHRPSGFU-UHFFFAOYSA-N	103.121	0.492	0	50	ACAA	in-vitro
COCC(F)(F)C(=O)OC	2559537	GKYYMXQCYVIIJJ-UHFFFAOYSA-N	154.112	0.441	0	50	ACAA	
CN(C)CCCCCN	2563316	ZQEQANWXEQSAGL-UHFFFAOYSA-N	130.235	0.677	0	50	ACAA	
NCCCn1cccc1	5521803	CNRYJJXBFLHSJP-UHFFFAOYSA-N	124.187	0.837	0	50	ACAA	in-vitro
Cc1nc(CCO)cs1	12370500	REKVZAFNJAMAQL-UHFFFAOYSA-N	143.211	0.986	0	50	ACAA	
C=CS(=O)(=O)N(C)C	21297158	AYRRJFSXEOEOOA-UHFFFAOYSA-N	135.188	0.021	0	50	ACAA	
CC(=O)C1(O)CCCC1	32230236	PDCCLRAOJRADOX-UHFFFAOYSA-N	128.171	0.881	0	50	ACAA	
CCOC(=O)[C@@H]1CCCN[C@H]1C	34119834	QRSUHEMVICBCFP-JGVFFNPUSA-N	171.240	0.938	0	50	ACAA	
COc1cc(N)c(C(N)=O)c(OC)c1	60077025	LSDUYZHWQMMNCO-UHFFFAOYSA-N	196.206	0.385	0	50	ACAA	in-vitro
CC(=O)Nc1cccc(C)[n+]1[O-]	71774171	YNLAVDNENBHBMS-UHFFFAOYSA-N	166.180	0.587	0	50	ACAA	
COC(=O)c1nccc2[nH]ncc12	89220011	VWWRQOHUTDDIKQ-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
COC(=O)c1cnc2cn[nH]c2c1	95919953	AQDFNXASXNIENA-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@H]2CC[C@H]1O2	100233186	UYLYISCHTFVYHN-NGJCXOISSA-N	142.154	0.639	0	50	ACAA	in-vitro
OC[C@@H]1[C@@H](CO)[C@H]2C=C[C@H]1C2	100433876	IGHHPVIMEQGKNE-JBDRJPRFSA-N	154.209	0.409	0	50	ACAA	in-vitro
CO[C@@H]1O[C@H](CO)C=C[C@@H]1C	101083657	KIGUVKZUIMCOJZ-BIIVOSGPSA-N	158.197	0.542	0	50	ACAA	
C1C[C@H]2C[C@@H](CO2)N1	147304891	JLTCTKIHRFDBFU-WDSKDSINSA-N	113.160	0.137	0	50	ACAA	
Cn1nccc1[C@@H]1C[C@@H]1C(=O)O	164758246	BVLKCLWYBASUPG-RITPCOANSA-N	166.180	0.608	0	50	ACAA	in-vitro
CCCC[S@](=O)c1nnc(N)[nH]1	225969938	AUWBYIFARHECNY-LBPRGKRZSA-N	188.256	0.295	0	50	ACAA	
COc1ccc(C)c(CN)n1	238362382	JUODMIQCSANQLF-UHFFFAOYSA-N	152.197	0.857	0	50	ACAA	
Cn1nnc(N)c1C(F)F	306182772	YFOCSNKDBXQYMS-UHFFFAOYSA-N	148.116	0.335	0	50	ACAA	
C[C@@H]1CN[C@H](C(=O)O)[C@H](C)C1	306950862	CZAMZRBOJUAGTO-XVMARJQXSA-N	157.213	0.705	0	50	ACAA	
CC1=NN=C(C)C1CCN	575363235	YZRZZIPWJMWOMM-UHFFFAOYSA-N	139.202	0.802	0	50	ACAA	
C[C@@H]1C[C@H](CN)CCS1(=O)=O	1772716932	HTJHILIKRMXLKR-RNFRBKRXSA-N	177.269	0.158	0	50	ACAA	
CO[C@@H]1CCNC2(CC2)C1	1857783905	MHGFAYQHXSQDIS-SSDOTTSWSA-N	141.214	0.917	0	50	ACAA	
OC1CCC(O)CC1	158004	VKONPUDBRVKQLM-UHFFFAOYSA-N	116.160	0.282	0	50	ACAA	in-vitro
Cc1c(N)cc(N)cc1C(=O)O	368775	RKBQPUFPJRCJKE-UHFFFAOYSA-N	166.180	0.858	0	50	ACAA	
CCOC(CN)OCC	404274	HJKLEAOXCZIMPI-UHFFFAOYSA-N	133.191	0.344	0	50	ACAA	in-vitro
N=C(N)[C@@H]1CCCO1	1444929	OUAFMLDGDMRISR-BYPYZUCNSA-N	114.148	0.101	0	50	ACAA	in-vitro
CCCc1nnc(CCC)n1N	2568832	QQHNFZBYCQMAOD-UHFFFAOYSA-N	168.244	0.897	0	50	ACAA	
Cc1ccnc(CN)c1	16124523	QVDFBCYBLHPIOI-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
CCOC(=O)Cn1cc(N)cn1	19810516	PWJOFLJKTWORKR-UHFFFAOYSA-N	169.184	0.028	0	50	ACAA	
CNC(=O)c1cc(C)on1	34627667	UADBLWJCRFUFRY-UHFFFAOYSA-N	140.142	0.343	0	50	ACAA	
C1CN(C2CNC2)CCS1	39081157	WLCRWYQQGNSBBU-UHFFFAOYSA-N	158.270	0.007	0	50	ACAA	
CC1(C)COC[C@](C)(CO)N1	215162154	LWYQTMBGENEFEO-QMMMGPOBSA-N	159.229	0.136	0	50	ACAA	
Cc1nnnn1CCc1cccnc1	408514661	SMOYOSIDJVIOSS-UHFFFAOYSA-N	189.222	0.619	0	50	ACAA	
CC(C)[C@@H](N)C1(O)CCNCC1	958528593	WDSBSZWBNWBIFW-MRVPVSSYSA-N	172.272	0.084	0	50	ACAA	
CC[C@H](C)[C@@H](N)C(=O)O	388314	AGPKZVBTJJNPAG-CRCLSJGQSA-N	131.175	0.444	0	50	ACAA	endogenous,in-man
O=C1CNCCN1C1CCCC1	873818	ARBQQMHPEQJNID-UHFFFAOYSA-N	168.240	0.361	0	50	ACAA	in-vitro
CCN1CCN(c2ncccn2)CC1	2490165	NMGAABCQJFERQI-UHFFFAOYSA-N	192.266	0.619	0	50	ACAA	
O=C(O)c1ncccc1F	2598969	IRERRSXDWUCFIY-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
CCNCCC(=O)OCC	5852946	CNRWEHBBGLCEHG-UHFFFAOYSA-N	145.202	0.549	0	50	ACAA	
CC(=O)NCCOc1ccc(O)cc1	12364272	VGWPFUNCJJEZFJ-UHFFFAOYSA-N	195.218	0.907	0	50	ACAA	
C[C@@]1(O)CS[C@@](C)(O)CS1	12402448	NHKIYYMFGJBOTK-OLQVQODUSA-N	180.294	0.883	0	50	ACAA	endogenous,in-man
CCN1CCC(NC)CC1	12505647	FYPFTVGAZOKJRE-UHFFFAOYSA-N	142.246	0.690	0	50	ACAA	in-vitro
Nc1cc(O)ccc1C(=O)O	13352602	DPELYVFAULJYNX-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	in-vitro
CC(=O)c1ncc[nH]1	16696747	OSMJIXXVEWORDJ-UHFFFAOYSA-N	110.116	0.612	0	50	ACAA	in-vitro
Cc1nccn1[C@H](C)C(=O)O	19090196	ZXVMXMYFWOQFOM-RXMQYKEDSA-N	154.169	0.837	0	50	ACAA	in-vitro
O=C1CCN(C(=O)C(F)(F)F)CC1	19092551	LUOSNGFOANFUES-UHFFFAOYSA-N	195.140	0.740	0	50	ACAA	in-vitro
CNC(=O)Cc1ccccc1N	20155676	RWZSFUHBNNZPJU-UHFFFAOYSA-N	164.208	0.557	0	50	ACAA	in-vitro
O=C1CC[C@H]2CNC[C@@H]12	26897733	VTJCOTZQTGPOSP-NTSWFWBYSA-N	125.171	0.185	0	50	ACAA	in-vitro
CC(C)=C1C[C@H](CO)[C@@H]1CO	45069372	GUOUPFBCAQNXID-APPZFPTMSA-N	156.225	0.944	0	50	ACAA	
Cn1cc([C@H]2CCNC2)cn1	50267025	LLIDKFDJRJTVSN-ZETCQYMHSA-N	151.213	0.497	0	50	ACAA	in-vitro
C[C@@H]1C=CC[C@H](C(=O)O)[C@H]1C(=O)O	100290483	ZPRXNOLDOXHXIQ-VQVTYTSYSA-N	184.191	0.984	0	50	ACAA	in-vitro
O=C(O)c1cnc2c(c1)CCNCC2	238672137	QXLICHJQHLYQKD-UHFFFAOYSA-N	192.218	0.468	0	50	ACAA	
O[C@H]1CCC2(CNC2)C1	238724177	JVEMDMMDFHXQSB-LURJTMIESA-N	127.187	0.121	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]2N[C@@H](C)CC[C@H]2O1	238854576	OKOJKJVMRGFNAN-MAUMQABQSA-N	199.250	0.457	0	50	ACAA	
OC1CC2(CCNC2)C1	606302544	YAHQJPNTTVGVAC-UHFFFAOYSA-N	127.187	0.121	0	50	ACAA	
O=C(O)CNC(=O)c1cccs1	43548	NXTJGIBOVGESBV-UHFFFAOYSA-N	185.204	0.563	0	50	ACAA	in-vitro
CC(C)=O	895111	CSCPPACGZOOCGX-UHFFFAOYSA-N	58.080	0.595	0	50	ACAA	endogenous,in-man
COc1ccccc1CNCCO	1621681	AGPIPNWQAIQDNS-UHFFFAOYSA-N	181.235	0.777	0	50	ACAA	in-vitro
CCSC(=S)NCC(=O)O	2160177	OEVJJBPEVKMYFQ-UHFFFAOYSA-N	179.266	0.699	0	50	ACAA	
CCCn1ccc(CN)n1	2538047	AXPZHWVYVNNIRF-UHFFFAOYSA-N	139.202	0.752	0	50	ACAA	
CC1(C)COC(=O)C1	5447707	LZAKUZBAAQDJCF-UHFFFAOYSA-N	114.144	0.960	0	50	ACAA	in-vitro
O=C(O)C1=NN=C(c2ccncc2)C1	6732079	LEQZHHIFSZKANV-UHFFFAOYSA-N	189.174	0.715	0	50	ACAA	
O=C(O)CCN1CCCCC1=O	19088081	CZDCTKRGYQLASW-UHFFFAOYSA-N	171.196	0.474	0	50	ACAA	in-vitro
NCCOc1ccc(O)cc1	33506784	QSDOKFGRSJQNMX-UHFFFAOYSA-N	153.181	0.730	0	50	ACAA	
Cc1ccc(O)c(C(=O)O)n1	39206616	UHQXFPODUKYDSK-UHFFFAOYSA-N	153.137	0.794	0	50	ACAA	
CCOC(=O)NCC1(CO)CC1	40451268	BEXZQWIDJPDTRN-UHFFFAOYSA-N	173.212	0.505	0	50	ACAA	
Cc1cc2c(=O)[nH]c(=O)[nH]c2s1	41583526	OUUVFLQOPRMEAA-UHFFFAOYSA-N	182.204	0.586	0	50	ACAA	in-vitro
CC1(CCO)COC1	72266142	NFMOAAFJCIYUQR-UHFFFAOYSA-N	116.160	0.405	0	50	ACAA	in-vitro
COC(=O)CC1(C(=O)O)CC1	201930504	SJKISQXOKNLZKS-UHFFFAOYSA-N	158.153	0.414	0	50	ACAA	
Cc1cc2nc(C(=O)O)cn2cn1	212689212	PIJVBIJHQYZFOJ-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
CC1=C[C@@H](C)NC(=O)[C@H]1C(=O)O	261365608	UCDBMPRNJFGNDB-RITPCOANSA-N	169.180	0.152	0	50	ACAA	
COC(=O)[C@H]1CCN=C(OC)C1	521399627	XDXBZLXFNPMLOO-LURJTMIESA-N	171.196	0.614	0	50	ACAA	
CS[C@H]1C[C@@H](O)C1	536957493	KOFROXSEJKSZDG-SYDPRGILSA-N	118.201	0.873	0	50	ACAA	
COC(=O)c1cc(CO)[nH]c1C	585139385	RGFOULXMIZPILO-UHFFFAOYSA-N	169.180	0.602	0	50	ACAA	
CCNC(=O)Nc1ncc(C(=O)O)o1	725256390	IYULHMIPQQSRCH-UHFFFAOYSA-N	199.166	0.514	0	50	ACAA	
C=CC(=O)N1CC(CCOC)C1	888098500	MJCYKUYYCNMPHA-UHFFFAOYSA-N	169.224	0.667	0	50	ACAA	
NS(=O)(=O)[C@@H]1C[C@H]2CCC[C@@H]21	958531736	ZGVCMUNRQPINOG-DSYKOEDSSA-N	175.253	0.464	0	50	ACAA	
CO[C@H]1[C@H]2CCC[C@@H]2[C@H]1N	1536221864	MOTXTPXYTRYOSD-HSNKUXOKSA-N	141.214	0.759	0	50	ACAA	
O=C1CSC2=NCCCN12	1443271	CRNHOHCIRXXMGV-UHFFFAOYSA-N	156.210	0.322	0	50	ACAA	in-vitro
NC(=S)c1ccccc1N	1684445	HPZKAJRFABCGFF-UHFFFAOYSA-N	152.222	0.903	0	50	ACAA	in-vitro
CCSC[C@H](N)C(=O)O	2015711	ULXKXLZEOGLCRJ-BYPYZUCNSA-N	149.215	0.151	0	50	ACAA	in-vitro
CC(C)C(CO)CO	3639323	VVOISBSEMFDYNE-UHFFFAOYSA-N	118.176	0.243	0	50	ACAA	
NC[C@@H]1COc2ccccc2O1	3684479	JHNURUNMNRSGRO-SSDOTTSWSA-N	165.192	0.785	0	50	ACAA	in-vitro
Cc1oc(C(=O)O)cc1CN	5881669	MEBKTEBPFCBDMI-UHFFFAOYSA-N	155.153	0.745	0	50	ACAA	in-vitro
CC1(C)C(=O)NCCN1C(=O)C1CC1	12234718	MXHLLODXGVBZFP-UHFFFAOYSA-N	196.250	0.133	0	50	ACAA	
CC(C)N1C[C@H](C(=O)O)CCC1=O	12382458	AURZNDIACRTZIX-SSDOTTSWSA-N	185.223	0.718	0	50	ACAA	in-vitro
C[C@@H]1CCCN(CCO)C1	19785891	CAMLJDZKPYMXOK-MRVPVSSYSA-N	143.230	0.711	0	50	ACAA	
COc1cccc(O[C@H](C)C(N)=O)c1	19932957	HGZNYYFLVLARQM-SSDOTTSWSA-N	195.218	0.948	0	50	ACAA	
Cc1ccncc1CN	20357681	VLIQJGACTLGWCQ-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
Cc1nnc(C=O)s1	20443813	GCPFDERTUUICNT-UHFFFAOYSA-N	128.156	0.659	0	50	ACAA	in-vitro
CCCNCC(C)(C)O	32005391	BGTOSPGUGMQZPN-UHFFFAOYSA-N	131.219	0.757	0	50	ACAA	in-vitro
COC(=O)C[C@H](O)c1cccc(O)c1	32148463	RJGKHTZHLGBJHK-VIFPVBQESA-N	196.202	0.989	0	50	ACAA	
CN(C)C1CC(O)C1	98210153	ONAWMBIBGQABHD-UHFFFAOYSA-N	115.176	0.071	0	50	ACAA	in-vitro
CC1(C)CC[C@H](C(N)=O)CN1	215384637	QGFFFLASUGAPDM-LURJTMIESA-N	156.229	0.250	0	50	ACAA	
COC1CC2(C1)CC(N)(CO)C2	1857787305	FMSNLDUDLVMJGI-UHFFFAOYSA-N	171.240	0.265	0	50	ACAA	
OC[C@H]1CCC[C@H](CO)C1	394808	LUSFFPXRDZKBMF-YUMQZZPRSA-N	144.214	0.777	0	50	ACAA	
CCOC(=O)CCCN(C)C	1671852	FNOBLETXVSZOGS-UHFFFAOYSA-N	159.229	0.891	0	50	ACAA	
O=C(O)CCc1ncc[nH]1	2527499	LOESLMDNPQYFOG-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	in-vitro
C[C@@H](N)[C@H]1CCCCNC1=O	3191775	CKDIVWATOSYNJT-RNFRBKRXSA-N	156.229	0.250	0	50	ACAA	
O=C1CSC=CN1	3846684	UIRSLBDCOYTZPH-UHFFFAOYSA-N	115.157	0.321	0	50	ACAA	
O=C1Cc2cnc(Cl)nc2N1	4198796	HJWLJBJSDPPAFY-UHFFFAOYSA-N	169.571	0.625	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCC[C@@H](O)C1	13545909	JBZDHFKPEDWWJC-NTSWFWBYSA-N	144.170	0.622	0	50	ACAA	in-vitro
Nc1ncc2[nH]ccc2n1	18556258	PQXCUIJMOXEYQD-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
NCCCc1nnc(N)s1	20206031	RHIXDKZVUOGAJU-UHFFFAOYSA-N	158.230	0.012	0	50	ACAA	
c1cnc2c(c1)CNCC2	20282822	FPEAARFNXIWCTP-UHFFFAOYSA-N	134.182	0.727	0	50	ACAA	in-vitro
C[C@H]1CNC[C@@H](C)N1C	22910953	QHVYJSBQXIIROJ-KNVOCYPGSA-N	128.219	0.298	0	50	ACAA	in-vitro
CC(=O)NCCOc1cccc(N)c1	30834237	GVNLXWVRJKGZLN-UHFFFAOYSA-N	194.234	0.784	0	50	ACAA	
OC[C@H]1COc2cscc2O1	34781157	YFCHAINVYLQVBG-YFKPBYRVSA-N	172.205	0.880	0	50	ACAA	in-vitro
NCc1ccc2ncnn2c1	91690710	BWYNVMZVYPDEIC-UHFFFAOYSA-N	148.169	0.188	0	50	ACAA	in-vitro
Cn1nc([C@H]2CCNC2)cc1O	100379429	PRZRPVXTAMJVAR-LURJTMIESA-N	167.212	0.203	0	50	ACAA	
CN1Cc2cn[nH]c2C1	168094642	YKOOTMZPXIYQED-UHFFFAOYSA-N	123.159	0.355	0	50	ACAA	
CCOC(=O)C1C(=O)CCCC1=O	196050121	ODTIRFKASKDBMG-UHFFFAOYSA-N	184.191	0.488	0	50	ACAA	
CCO[C@@H]1OC(=O)CS1	196238898	IWANCIFZTWVRRE-RXMQYKEDSA-N	148.183	0.597	0	50	ACAA	
OCc1ccn2ncnc2c1	238697433	ANQDEVDDTIZCGN-UHFFFAOYSA-N	149.153	0.222	0	50	ACAA	
O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C12CC2	239309344	HJXSRFATLWUXRN-NGJRWZKOSA-N	189.214	0.471	0	50	ACAA	
COC(=O)c1nc(O)n2ccccc12	259227739	CHGRORNPBJKDOE-UHFFFAOYSA-N	192.174	0.827	0	50	ACAA	
COC(=O)c1ccn2c1COCC2	260038171	HNRPFYZCBHNNEX-UHFFFAOYSA-N	181.191	0.805	0	50	ACAA	
Cc1noc(C[C@]2(O)CCCNC2)n1	306672543	AMHPOXZICNVRTN-SECBINFHSA-N	197.238	0.035	0	50	ACAA	
CCCOC(=O)NCCCNC	307954736	DLFIWYTWQFOSEM-UHFFFAOYSA-N	174.244	0.732	0	50	ACAA	
N[C@H](C1CCOCC1)C1(O)CCC1	958528494	OXTJQIRFJVQPKC-SECBINFHSA-N	185.267	0.655	0	50	ACAA	
O=C1C[C@H](CC2CCNCC2)C(=O)N1	1772717957	MDGGQHJVFZDLJD-QMMMGPOBSA-N	196.250	0.039	0	50	ACAA	
N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1	1800412451	ZUFVOLHONABSTA-KXUCPTDWSA-N	182.267	0.197	0	50	ACAA	
O=C1C[C@H]2CC[C@H]1[C@@H]1CNC[C@H]21	1857781002	CUGRJJBSAKOYFA-XAVMHZPKSA-N	165.236	0.821	0	50	ACAA	
C=CC(=O)N1CCn2cc(C)nc2C1	2325884898	IWAGEFHFMCMZNF-UHFFFAOYSA-N	191.234	0.720	0	50	ACAA	
CCOC(=O)[C@]1(C)CCOC1=O	4582504	ULLFIHABLDWXKW-QMMMGPOBSA-N	172.180	0.503	0	50	ACAA	
C[C@H](OC(C)(C)C)[C@H](N)C(=O)O	4899683	NMJINEMBBQVPGY-WDSKDSINSA-N	175.228	0.602	0	50	ACAA	
OCCC[C@@H]1CCCNC1	6855296	CHCGEJVYCWSXML-QMMMGPOBSA-N	143.230	0.759	0	50	ACAA	in-vitro
CCOC(=O)CNC1CC1	20033074	VOZPZBSGYPGXEE-UHFFFAOYSA-N	143.186	0.302	0	50	ACAA	in-vitro
CC(C)(C)NS(=O)(=O)C1CC1	44137829	JTZIZFSBVOHJQD-UHFFFAOYSA-N	177.269	0.867	0	50	ACAA	in-vitro
CS(=O)(=O)N1C[C@@H]2CC=CC[C@@H]21	45069646	XMIVXTWKAUFGAW-YUMQZZPRSA-N	187.264	0.596	0	50	ACAA	
O=Cc1ncc(Cl)cn1	91366415	ACZIIAYMCSXFNQ-UHFFFAOYSA-N	142.545	0.943	0	50	ACAA	
C[C@H]1CNCC[C@@]1(O)C(F)(F)F	138112180	CIJPNUXVMKKYGX-WDSKDSINSA-N	183.173	0.909	0	50	ACAA	
OC[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1CO	146552620	IGHHPVIMEQGKNE-RBXMUDONSA-N	154.209	0.409	0	50	ACAA	in-vitro
CN(C)[Si](C)(C)N(C)C	169746713	QULMGWCCKILBTO-UHFFFAOYSA-N	146.310	0.811	0	50	ACAA	
CC[C@H]1CNC[C@@H]1CO	215096934	YCHYRTQQCGVNMY-NKWVEPMBSA-N	129.203	0.224	0	50	ACAA	
NCC12CC(CO1)C2	307123753	PNBUAUKWRXPJFK-UHFFFAOYSA-N	113.160	0.124	0	50	ACAA	in-vitro
C[C@H]1C[C@H](SCCO)C(=O)O1	307357139	WBVYKAYJWNRBJA-WDSKDSINSA-N	176.237	0.416	0	50	ACAA	
CCN1C[C@@H](N)C(C)(C)C1	307557672	BSRWLFIONUWNJM-SSDOTTSWSA-N	142.246	0.675	0	50	ACAA	
Cn1ncc(N)c1CCC(=O)O	685944365	RLKGWOFTOKZKGO-UHFFFAOYSA-N	169.184	0.020	0	50	ACAA	
N[C@H](C1CCCC1)C1(O)CCNCC1	958527535	BZQVTNLJWWGYBG-SNVBAGLBSA-N	198.310	0.618	0	50	ACAA	
C=CC(=O)NC(C)(C)c1cn(C)nn1	1335324434	PKUHIVHFLSCULC-UHFFFAOYSA-N	194.238	0.352	0	50	ACAA	
CC(=O)NC[C@H](O)c1cncs1	1634635295	NJNHSOYPJFBCJS-LURJTMIESA-N	186.236	0.313	0	50	ACAA	
COC(=O)C1CCC1	400381	CBTGNLZUIZHUHY-UHFFFAOYSA-N	114.144	0.960	0	50	ACAA	in-vitro
OCCOc1ccccc1O	2024478	AMCOCUDBDKVWRZ-UHFFFAOYSA-N	154.165	0.763	0	50	ACAA	in-vitro
CC(=O)[C@H](C)CO	2026951	VVSRECWZBBJOTG-SCSAIBSYSA-N	102.133	0.204	0	50	ACAA	in-vitro
N[C@@H](CC(=O)O)C1CC1	2511673	IHWFMMMLMIDKCB-YFKPBYRVSA-N	129.159	0.198	0	50	ACAA	in-vitro
CC[C@H](C)Nc1nc(N)nc(OC)n1	5924968	FUNDQXLDYFURSA-YFKPBYRVSA-N	197.242	0.673	0	50	ACAA	
NCc1nc(-c2cccnc2)no1	9927100	YMSAQOZOTRIKJQ-UHFFFAOYSA-N	176.179	0.590	0	50	ACAA	in-vitro
CNCc1cc(C)on1	12370157	RHCMPOAWANNSSR-UHFFFAOYSA-N	126.159	0.702	0	50	ACAA	in-vitro
Nc1nc(CCO)cs1	19091546	UMRNCFRWUPCKPK-UHFFFAOYSA-N	144.199	0.260	0	50	ACAA	in-vitro
Nc1ccc2nccnc2n1	19802571	POUPCZFBDRVLNE-UHFFFAOYSA-N	146.153	0.607	0	50	ACAA	in-vitro
O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2	20283880	BMVVXSIHLQYXJJ-JKUQZMGJSA-N	141.170	0.212	0	50	ACAA	
CN(C)CCN(C)[C@H]1CCSC1	23550027	MHEFUSLDOIOQKY-VIFPVBQESA-N	188.340	0.985	0	50	ACAA	
c1cc2cc[nH]c2nn1	34604147	BXOVRVJPVVRHKP-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
CC(=O)Nc1c[nH]ccc1=O	38534044	DNUQYHWBYXTTIN-UHFFFAOYSA-N	152.153	0.333	0	50	ACAA	
NC[C@H]1CC2CCN1CC2	39277358	XVCFWFMLNSQUKQ-MRVPVSSYSA-N	140.230	0.429	0	50	ACAA	in-vitro
CN1C(=O)Cc2ccc(N)cc21	44682241	ZCWBZPQIYOHKEX-UHFFFAOYSA-N	162.192	0.788	0	50	ACAA	in-vitro
O=C1CCOCC12CC2	71488780	HJPNWJPTKIXRTR-UHFFFAOYSA-N	126.155	0.756	0	50	ACAA	
CCOC(=O)[C@]12CNC[C@H]1C2	95707446	KYOYTSMQIIGIRI-HTRCEHHLSA-N	155.197	0.159	0	50	ACAA	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1N	118094556	QIDKPXAOMOVSBB-DKXJUACHSA-N	169.224	0.533	0	50	ACAA	
CC(C)NC(=O)COc1cnn(C)c1	159056366	KPILYRMEXFMJFR-UHFFFAOYSA-N	197.238	0.324	0	50	ACAA	
CCCNC(=O)NCC(C)(C)N	168382982	JUALAVGULIINLI-UHFFFAOYSA-N	173.260	0.433	0	50	ACAA	
CC(=O)C[C@]1(C)O[C@H]2COC[C@H]2O1	263618106	RGYHEPWCPQAJSI-BRPSZJMVSA-N	186.207	0.496	0	50	ACAA	in-vitro
N[C@@H]1CC[C@@H]2C[C@H]2CC[C@H]1O	536956502	XIRVPCRODSENPT-FNCVBFRFSA-N	155.241	0.885	0	50	ACAA	
C[C@H](N)C12CC(CO1)C2	1535640672	QVXDKXKQPXYPFW-VTSJMVTISA-N	127.187	0.513	0	50	ACAA	
CN1C[C@]23CCC[C@@]2(CNC3)C1	1536221406	CNPMZLTZZBMNLH-NXEZZACHSA-N	166.268	0.692	0	50	ACAA	
C[C@@H]1CNC[C@@H](C)O1	388172	HNVIQLPOGUDBSU-PHDIDXHHSA-N	115.176	0.383	0	50	ACAA	in-vitro
CC(C)[C@H](C)N	2034506	JOZZAIIGWFLONA-YFKPBYRVSA-N	87.166	0.990	0	50	ACAA	in-vitro
Fc1cnccn1	2506842	IJUHIGIZXFLJOY-UHFFFAOYSA-N	98.080	0.616	0	50	ACAA	in-vitro
CCN1CCC(CN)CC1	2541773	ZLODGCYXZYPQKQ-UHFFFAOYSA-N	142.246	0.677	0	50	ACAA	
N[C@H]1Cc2ccccc2[C@@H]1O	3634981	HRWCWYGWEVVDLT-IUCAKERBSA-N	149.193	0.603	0	50	ACAA	in-vitro
COC(=O)c1[nH]ncc1Cl	4243785	AQUQWWCPNUDMIX-UHFFFAOYSA-N	160.560	0.850	0	50	ACAA	in-vitro
CN(C)c1ncc(/C=C/C(=O)O)cn1	8727619	VZFHNNOWTJQTQD-ONEGZZNKSA-N	193.206	0.640	0	50	ACAA	in-vitro
CC(C)c1noc(CN)n1	19088035	PEPBWGGISBCQDW-UHFFFAOYSA-N	141.174	0.652	0	50	ACAA	in-vitro
Nc1cn2ccccc2n1	57791423	CQABHABFPKXGAF-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](N)CCO1	59622646	QPXXGRHIYAAMDU-WDSKDSINSA-N	115.176	0.513	0	50	ACAA	in-vitro
O=C(O)c1cnn(C2CCOCC2)c1	68955588	OTFVSCLQHTZDFX-UHFFFAOYSA-N	196.206	0.933	0	50	ACAA	in-vitro
COc1cccc(C2(CN)COC2)c1	76635777	NICQXLQHWYTNPH-UHFFFAOYSA-N	193.246	0.922	0	50	ACAA	
CCC[C@@H]1C(=O)Nc2ncnn2C1=O	129029268	VHYSBYOHEXHMSN-RXMQYKEDSA-N	194.194	0.287	0	50	ACAA	
COC[C@@]1(C(=O)O)CCOC1	135096514	AZQWKMGQWYFBQJ-ZETCQYMHSA-N	160.169	0.124	0	50	ACAA	
C[C@@H]1CNCC[C@]1(O)C(F)(F)F	138111879	CIJPNUXVMKKYGX-PHDIDXHHSA-N	183.173	0.909	0	50	ACAA	
N[C@]1(C(=O)O)CC[C@@H]2C[C@H]21	166155066	AACSNIQVNXWPQK-WYDQCIBASA-N	141.170	0.198	0	50	ACAA	
O=C(O)C1(C(=O)C2CC2)CC1	196333049	HBPFMUISQDUZOJ-UHFFFAOYSA-N	154.165	0.830	0	50	ACAA	in-vitro
NC[C@]12CCC[C@H]1OCC2	536952306	XNVBUZNZIZXLRH-HTQZYQBOSA-N	141.214	0.904	0	50	ACAA	in-vitro
C=CC(=O)N[C@@H]1COC[C@H]1C1CC1	885392523	GMEDPFQUVRCEMB-DTWKUNHWSA-N	181.235	0.714	0	50	ACAA	
C=CC(=O)NC[C@@H](OC)[C@@H]1CCOC1	1335860516	OQOLBQAWWPEVOS-RKDXNWHRSA-N	199.250	0.340	0	50	ACAA	
N[C@H]1CCOCCC1(F)F	1535421464	HDVREABSYYGAIT-YFKPBYRVSA-N	151.156	0.759	0	50	ACAA	
Cc1[nH]nc(CCC(N)=O)c1C	1857703133	VBZPLQVONRUYDC-UHFFFAOYSA-N	167.212	0.444	0	50	ACAA	
O=C(O)[C@H]1CCC[C@H]1C(=O)O	136659	ASJCSAKCMTWGAH-SYDPRGILSA-N	158.153	0.572	0	50	ACAA	in-vitro
CS(=O)(=O)CC(=O)c1ccccn1	153866	ZGMMUHVILAEGAA-UHFFFAOYSA-N	199.231	0.309	0	50	ACAA	in-vitro
Cc1ncc(C(N)=S)[nH]1	164983	MNYPQSNAWPZXRV-UHFFFAOYSA-N	141.199	0.352	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccccc1O	1390849	ZWTZHHHSRDUVRT-UHFFFAOYSA-N	172.205	0.796	0	50	ACAA	in-vitro
CCC[C@H](NC)C(=O)O	2389620	HCPKYUNZBPVCHC-YFKPBYRVSA-N	131.175	0.459	0	50	ACAA	in-vitro
NC(=O)c1cc(F)ccc1N	2585989	RHJMYIPLYKQZJM-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	in-vitro
O[C@@H]1CC[C@H]2CCCN[C@H]2C1	4005637	CFYDLDXIZVAABZ-HLTSFMKQSA-N	155.241	0.899	0	50	ACAA	
COc1ccccc1NC(=O)C(N)=O	4122252	KDZULTFDTFXALE-UHFFFAOYSA-N	194.190	0.119	0	50	ACAA	
Cc1cc2c(=O)nc[nH]c2[nH]1	8659454	WIEMRSCPESTZFI-UHFFFAOYSA-N	149.153	0.560	0	50	ACAA	
Cc1noc(C)c1CN	9418443	CXRIJWLNQSZJTG-UHFFFAOYSA-N	126.159	0.750	0	50	ACAA	in-vitro
Cc1cccc(CCO)n1	13208860	QJHOHDKABVJMEC-UHFFFAOYSA-N	137.182	0.925	0	50	ACAA	in-vitro
CN/C(C)=C\C(=O)OC	15839430	QAKYFFYZPIPLDN-PLNGDYQASA-N	129.159	0.283	0	50	ACAA	
OC[C@H]1CCCC[C@H]1CO	16137764	XDODWINGEHBYRT-OCAPTIKFSA-N	144.214	0.777	0	50	ACAA	in-vitro
COC(=O)c1[nH]ccc1O	34238091	WDPQPKMCONIREA-UHFFFAOYSA-N	141.126	0.507	0	50	ACAA	in-vitro
CCN[C@H](C(=O)OC)C(C)C	35084852	XATDCKLAMMLRGR-ZETCQYMHSA-N	159.229	0.794	0	50	ACAA	
CC(=O)N1CCCC[C@H]1CC(=O)O	38025536	FMJUSBGJDLWLGD-QMMMGPOBSA-N	185.223	0.862	0	50	ACAA	in-vitro
Oc1cccc(CN2CCNCC2)c1	38086597	APDLKHAYHYJBDP-UHFFFAOYSA-N	192.262	0.797	0	50	ACAA	
COC(=O)[C@@H]1CNCC[C@H]1C	39941191	OGSFGBNZYUWVFP-RNFRBKRXSA-N	157.213	0.405	0	50	ACAA	in-vitro
CCNc1cccnn1	52815837	QBGIFRJRLHNPKH-UHFFFAOYSA-N	123.159	0.908	0	50	ACAA	in-vitro
O=c1[nH]cc(F)cc1CCCO	66054199	RUJNGNFQIPNDCF-UHFFFAOYSA-N	171.171	0.439	0	50	ACAA	in-vitro
COC(=O)c1cc2n(n1)CCCNC2	67688751	ZPFCQMQPPWBKRD-UHFFFAOYSA-N	195.222	0.163	0	50	ACAA	
CCOC(=O)[C@@H](COC)OC	71773215	SUWQNSNALBSSIF-ZCFIWIBFSA-N	162.185	0.211	0	50	ACAA	
O=C(O)C1CN(C(=O)C(F)(F)F)C1	95100061	FMPNGUOKMPVJQV-UHFFFAOYSA-N	197.112	0.092	0	50	ACAA	in-vitro
CC1(C)C[C@H](CN)CO1	96032221	UGPCKAQIDRPZDB-ZCFIWIBFSA-N	129.203	0.760	0	50	ACAA	
O=C1OC[C@@H]2[C@H]3CC[C@@H](O3)[C@H]12	100025549	ZMBDOIYQGZHKEU-DBRKOABJSA-N	154.165	0.337	0	50	ACAA	
O=C(NCCO)[C@@H]1C[C@H]2C=C[C@H]1C2	101543128	SOBKSPRFLXNMAI-XHNCKOQMSA-N	181.235	0.307	0	50	ACAA	in-vitro
O=C(NCCO)[C@H]1C[C@H]2C=C[C@H]1C2	101543134	SOBKSPRFLXNMAI-CIUDSAMLSA-N	181.235	0.307	0	50	ACAA	in-vitro
C[C@@H](CO)[C@H]1CCO1	149845261	LUGYGYBPXWUCRA-NTSWFWBYSA-N	116.160	0.404	0	50	ACAA	
C[C@@H]1OB(O)c2cc(CO)c(F)cc21	238400123	JYBARHCCFSYVDN-YFKPBYRVSA-N	195.986	0.097	0	50	ACAA	
Cn1ccc2c(CO)ncnc21	238550930	AVERXDJETHETQV-UHFFFAOYSA-N	163.180	0.461	0	50	ACAA	
NCC(=O)C1CC(F)(F)C1	307107396	FPEUFPOKVTUWEF-UHFFFAOYSA-N	149.140	0.560	0	50	ACAA	
CC(=O)N1[C@H]2CC[C@H]1CC(CN)C2	307640095	GMAZSBZEPDHVRZ-UWVGGRQHSA-N	182.267	0.735	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C	307723755	WENQXHDPCKZFMH-BWZBUEFSSA-N	169.224	0.855	0	50	ACAA	
N[C@@](CO)(C1CC1)C(F)(F)F	714093698	YNZMPXLPCABUJE-YFKPBYRVSA-N	169.146	0.649	0	50	ACAA	
COC[C@H](N)[C@]1(O)CCC(C)(C)C1	958528475	UFEMGVSLVCUDFL-WPRPVWTQSA-N	187.283	0.901	0	50	ACAA	
OC[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)N2	1772574330	PTDQLWXYBHYDSB-YNFQOJQRSA-N	167.252	0.899	0	50	ACAA	
C[C@@H]1C[C@@H](CCN)CCN1	1875367392	DLVQXWYLWHJXJO-SFYZADRCSA-N	142.246	0.723	0	50	ACAA	
N[C@@H](CC(=O)O)c1cccc(O)c1	170344	NYHNEKBZZXSUNO-QMMMGPOBSA-N	181.191	0.867	0	50	ACAA	in-vitro
c1cnc2ncnn2c1	389493	SRNKZYRMFBGSGE-UHFFFAOYSA-N	120.115	0.124	0	50	ACAA	in-vitro
Nc1ncc(Br)cn1	967319	UHRHPPKWXSNZLR-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
NCCn1cnc2ccccc2c1=O	1595627	SCDNBWPDMOXOEZ-UHFFFAOYSA-N	189.218	0.355	0	50	ACAA	
CCNS(=O)(=O)c1ccccc1	1666836	WNSXUAGCWVZDQC-UHFFFAOYSA-N	185.248	0.985	0	50	ACAA	
CC1(C)CNC[C@@H]1C(=O)O	4203533	FWOHOVIXBANHEB-RXMQYKEDSA-N	143.186	0.317	0	50	ACAA	in-vitro
C[C@@]1(C(=O)O)CCNC1	4203709	JXNPHMVNQPDXQI-ZCFIWIBFSA-N	129.159	0.071	0	50	ACAA	in-vitro
NC1CCN(c2cnccn2)CC1	22150986	YKIUKRCSLWXOOK-UHFFFAOYSA-N	178.239	0.404	0	50	ACAA	
CCOc1cc(N)cc(C(=O)OC)n1	35874476	DBWIZRWXSOJODC-UHFFFAOYSA-N	196.206	0.849	0	50	ACAA	in-vitro
CNC(=O)c1cccc(C=O)c1	36532677	RUAHSNUDSPSSSD-UHFFFAOYSA-N	163.176	0.859	0	50	ACAA	
COc1ccc2cnc(=O)[nH]c2c1	39426375	LYZUHKSZLAMHPX-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	
CCCC1=NNC(=O)C1	100008012	GVUNLYBSNQOHBD-UHFFFAOYSA-N	126.159	0.662	0	50	ACAA	
O=C1CC[C@H]2C[C@H]1O2	101043181	YXLQQLFSEGOUQJ-UJURSFKZSA-N	112.128	0.507	0	50	ACAA	
O=C1[C@H]2C[C@H]2C(=O)[C@@H]2C[C@@H]12	104289426	UUQZQLOXWOXPCR-KAZBKCHUSA-N	136.150	0.410	0	50	ACAA	
NS(=O)(=O)Nc1ccc(F)cc1	115286203	PJCCRMJOMMXOBW-UHFFFAOYSA-N	190.199	0.441	0	50	ACAA	in-vitro
CCC[C@@H](CO)OC	147673159	WGWLUEYOKURLOE-LURJTMIESA-N	118.176	0.794	0	50	ACAA	
Nc1ccnc(F)c1C=O	238658726	VKLNARJCFLEDAA-UHFFFAOYSA-N	140.117	0.615	0	50	ACAA	in-vitro
Cc1cnc(N)nc1[C@@H]1CCCN1	242648972	RNSVCMLKYYOQGL-ZETCQYMHSA-N	178.239	0.792	0	50	ACAA	
C=CC(=O)N[C@@H]1CCN2CCC[C@H]2C1	250524957	OPZVBKMZBVSPTA-ZJUUUORDSA-N	194.278	0.915	0	50	ACAA	
NCCN1CC[C@@H]2OCC[C@@H]2C1	335405411	DJTIUTLCIYWYEO-BDAKNGLRSA-N	170.256	0.056	0	50	ACAA	
CCCC(=O)NCC1(N(C)C)CC1	397843284	RFHMFHNYYODFNU-UHFFFAOYSA-N	184.283	0.997	0	50	ACAA	
CCNC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21	2325771862	WVSFQJDQJJSHFQ-PHDIDXHHSA-N	191.234	0.819	0	50	ACAA	
O=C(O)CCNC(=O)c1cccnc1	206824	YDXHLWILLGRTEB-UHFFFAOYSA-N	194.190	0.286	0	50	ACAA	
CC[C@@H](O)COC	403234	CSZZMFWKAQEMPB-RXMQYKEDSA-N	104.149	0.404	0	50	ACAA	
COC(=O)c1cc(OC)ccn1	1442763	OJDKENGKKYVJLY-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
N[C@H](C(=O)O)c1cccc(O)c1	2568216	DQLYTFPAEVJTFM-ZETCQYMHSA-N	167.164	0.477	0	50	ACAA	biogenic,in-vitro
Cc1nc2[nH]c(C)cc(=O)n2n1	5612133	XHALDIFKSJQPGL-UHFFFAOYSA-N	164.168	0.034	0	50	ACAA	
COc1cncc(N)n1	8488296	YGFNVCMGUHJLRU-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	in-vitro
CCO[C@H](C)CN	12953665	YFBZSYRSVUOGPF-RXMQYKEDSA-N	103.165	0.370	0	50	ACAA	in-vitro
CC(=O)N1CCC[C@H](C(=O)O)CC1	16696778	GJGQKGPMFOLMPB-QMMMGPOBSA-N	185.223	0.720	0	50	ACAA	in-vitro
CCN(C)C[C@H](C)C(=O)O	19092253	OOHPGPJGSYBRKP-LURJTMIESA-N	145.202	0.659	0	50	ACAA	
NN1C[C@@H]2CCC[C@H]2C1	19169972	FJYWNYLUZBMVKI-BQBZGAKWSA-N	126.203	0.592	0	50	ACAA	in-vitro
COc1ccc(C[C@H](N)CO)cc1	20268035	GVLHBFBFUSPHJO-VIFPVBQESA-N	181.235	0.557	0	50	ACAA	
CN(C)Cn1nc2ccccc2n1	33897683	VXTMULGIRHLEKD-UHFFFAOYSA-N	176.223	0.950	0	50	ACAA	
O[C@H]1CCn2ccnc21	34160422	ZNTOIYUPLXOHAS-YFKPBYRVSA-N	124.143	0.320	0	50	ACAA	in-vitro
C1CNC[C@H](C2OCCO2)C1	47844235	QAFXKOPNBQVMIE-SSDOTTSWSA-N	157.213	0.359	0	50	ACAA	in-vitro
CN1CC(F)(F)C[C@@H]1CN	95743140	DCEFDJSAWWFGRW-RXMQYKEDSA-N	150.172	0.285	0	50	ACAA	
CCO[C@]1(C(=O)O)CCOC1	160592089	PXVVXCMOGWWXJR-SSDOTTSWSA-N	160.169	0.267	0	50	ACAA	
CC(C)(O)c1nccc(N)n1	220003166	ULRUQDDLPPKCBD-UHFFFAOYSA-N	153.185	0.286	0	50	ACAA	
C[C@@]12O[C@@]3(O)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@H]42	253591220	PENAUTLHAQSFJP-ARPVRJOBSA-N	190.242	0.852	0	50	ACAA	
CC(=O)OC[C@H]1[C@H]2C[C@H]3[C@@H](C2=O)[C@@H]13	257354237	WOAXKTCKJQSLCB-SYHAXYEDSA-N	180.203	0.631	0	50	ACAA	in-vitro
COCC(=O)c1ncc(CO)s1	757124700	NXVASGPFRKWCKA-UHFFFAOYSA-N	187.220	0.465	0	50	ACAA	
CO[C@@H]1[C@@H](N)CC12CCC2	1857782937	DVCCKIHCUKGOOU-NKWVEPMBSA-N	141.214	0.903	0	50	ACAA	
NC(=O)NC(=O)c1ccccc1	156273	HRYILSDLIGTCOP-UHFFFAOYSA-N	164.164	0.495	0	50	ACAA	in-vitro
CO[C@@H](C)CO	2039420	YTTFFPATQICAQN-BYPYZUCNSA-N	90.122	0.014	0	50	ACAA	in-vitro
CO[C@H](O)C(F)(F)F	2040620	GWTBCUWZAVMAQV-REOHCLBHSA-N	130.065	0.514	0	50	ACAA	
CCc1ccc(OC[C@H](O)CN)cc1	2454813	NTWCZHYXSNPMKQ-SNVBAGLBSA-N	195.262	0.947	0	50	ACAA	in-vitro
Cc1cc(=O)[nH]n1C	3260388	ZITWSNQLWBKRBT-UHFFFAOYSA-N	112.132	0.022	0	50	ACAA	in-vitro
COc1cccc(C(N)=O)c1O	3394296	DPIPILRTESRLHA-UHFFFAOYSA-N	167.164	0.500	0	50	ACAA	in-vitro
CC1(C)COC(=O)C1=O	3869222	HRTOQFBQOFIFEE-UHFFFAOYSA-N	128.127	0.139	0	50	ACAA	in-vitro,metabolite
CCOc1nc(N)ns1	4290485	IXAWHRSYSKUNOL-UHFFFAOYSA-N	145.187	0.519	0	50	ACAA	
O=C(O)[C@H]1C[C@@H]2CC[C@H]1O2	5134571	UYLYISCHTFVYHN-HCWXCVPCSA-N	142.154	0.639	0	50	ACAA	
NCc1ccccc1CN	6567878	GKXVJHDEWHKBFH-UHFFFAOYSA-N	136.198	0.604	0	50	ACAA	in-vitro
CCC(=O)N1CCCC[C@@H]1C(=O)O	11638262	VKARCZKZPJUTSF-SSDOTTSWSA-N	185.223	0.862	0	50	ACAA	in-vitro
CC(C)(C)N1C[C@H](CN)CC1=O	19089200	OEXQKGOAZYILFN-ZETCQYMHSA-N	170.256	0.592	0	50	ACAA	in-vitro
c1ccn(CCN2CCNCC2)c1	19850319	JEDZVCLTESTPSI-UHFFFAOYSA-N	179.267	0.393	0	50	ACAA	in-vitro
O=C(O)c1ccc2nc[nH]c(=O)c2c1	35270044	WARFZQDQEUGANF-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	in-vitro
CN1CCC2(CC1)C[C@H]2N	76574456	OSJIDMBLQNTFLE-SSDOTTSWSA-N	140.230	0.429	0	50	ACAA	
OCc1ccn2nccc2c1	85221361	JZDRYPJLENDYQU-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	in-vitro
CC1(C)C[C@H](N)CO1	96032219	KBEFRPWLPUMNCO-YFKPBYRVSA-N	115.176	0.513	0	50	ACAA	
O=C(O)[C@@H]1N[C@H]2CC[C@H]1C2	100129937	BMVVXSIHLQYXJJ-HCWXCVPCSA-N	141.170	0.212	0	50	ACAA	in-vitro
COC(=O)c1c(Cl)c(N)nn1C	211727399	BOUDSIAXSUTVGG-UHFFFAOYSA-N	189.602	0.442	0	50	ACAA	
CC[C@@H](C(=O)O)n1ncnc1Cl	223250322	DCLSNINBWBKJAX-BYPYZUCNSA-N	189.602	0.967	0	50	ACAA	
CN(C)CC(=O)N[C@@H]1CC[C@H](F)C1	306544968	ZTTWXOSKOPRNHF-JGVFFNPUSA-N	188.246	0.555	0	50	ACAA	
C[C@@H]1CNCc2c[nH]nc2C1	675049987	FAUZOEOMBAPFKI-LURJTMIESA-N	151.213	0.692	0	50	ACAA	
NC1(c2cnc(C(=O)O)nc2)CCC1	675069455	HHSMJQFXMGSNKO-UHFFFAOYSA-N	193.206	0.513	0	50	ACAA	
N[C@H](c1ccsc1)C1(O)CNC1	958527898	IJBKEDLANRPBET-SSDOTTSWSA-N	184.264	0.082	0	50	ACAA	
NCc1ccncc1-c1cc[nH]n1	1857778402	GKNPVCYAIIVADM-UHFFFAOYSA-N	174.207	0.930	0	50	ACAA	
CC(=O)N[C@H](O)C(=O)c1cccs1	190707	CMFKKNPWGIDVLS-MRVPVSSYSA-N	199.231	0.385	0	50	ACAA	
COCCC(OC)OC	1563673	FKZYYYDRLJCHGL-UHFFFAOYSA-N	134.175	0.642	0	50	ACAA	
COc1ncc(OC)c(N)n1	1695825	XOJPOIGPYBYDJF-UHFFFAOYSA-N	155.157	0.076	0	50	ACAA	in-vitro
C1CNC[C@@H](CN2CCOCC2)C1	4312797	ALFVQZQTMWKLKX-JTQLQIEISA-N	184.283	0.318	0	50	ACAA	in-vitro
CC(=O)OCCCN1CCOCC1	19338379	TYCZAWDPURGQQJ-UHFFFAOYSA-N	187.239	0.272	0	50	ACAA	
NC(=O)C1(N)CCCCCC1	20281011	KMIKLGPOGVJVPI-UHFFFAOYSA-N	156.229	0.523	0	50	ACAA	in-vitro
Cn1cccc1O	33836219	BIHFUWCZQLDCIB-UHFFFAOYSA-N	97.117	0.731	0	50	ACAA	
NC(=O)OC[C@H](N)Cc1ccccc1	34278783	UCTRAOBQFUDCSR-SECBINFHSA-N	194.234	0.652	0	50	ACAA	in-vitro
O=C1CNC[C@H](Cc2ccccc2)N1	39115394	PGNYGDAFMUYUNJ-JTQLQIEISA-N	190.246	0.317	0	50	ACAA	
COC(=O)[C@H]1CS[C@H](C(C)C)N1	95221313	HFAMQEIRUQNGKY-RNFRBKRXSA-N	189.280	0.847	0	50	ACAA	
O=S(=O)(c1ccccc1)C1CNC1	95908784	ZAKRJACOZVLRFD-UHFFFAOYSA-N	197.259	0.432	0	50	ACAA	
C[C@@]1(O)CS(=O)(=O)c2ccccc21	196030685	FFPSODOPRLCEAD-SECBINFHSA-N	198.243	0.681	0	50	ACAA	
C[C@H](N)c1ccc(O)c(C(N)=O)c1	211502691	UGFNILNKUMTDML-YFKPBYRVSA-N	180.207	0.511	0	50	ACAA	
CN(C)[C@H](C(=O)O)c1ccn(C)n1	218776694	VUHOPSXHXVYCNZ-ZETCQYMHSA-N	183.211	0.107	0	50	ACAA	biogenic
Cc1cc2cnc(N)nc2[nH]1	230570210	GOCNRYDZTVESBF-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	
Cc1nn2c(c1C(=O)O)NCCC2	238537677	QOLQARFCYBMCDQ-UHFFFAOYSA-N	181.195	0.705	0	50	ACAA	
Cn1ccnc1[C@H]1C[C@@H](N)CCO1	299805189	BZFBHNLGVKEULM-JGVFFNPUSA-N	181.239	0.599	0	50	ACAA	
CC(C)(C)OC[C@H](N)CC(=O)O	514251190	JPWXPSWESBCLDA-ZCFIWIBFSA-N	175.228	0.604	0	50	ACAA	
CC(C)(O)[C@H]1C[C@H](C(=O)O)C1	584600318	ICEGZBJHMBTOFV-IZLXSQMJSA-N	158.197	0.868	0	50	ACAA	
O=C1OCCN[C@H]1c1cccnc1	584880186	GHOZEHMPGSZTCB-QMMMGPOBSA-N	178.191	0.269	0	50	ACAA	
Cc1ncnc(CO)c1C	1857778023	MBIMPRFWEKFELX-UHFFFAOYSA-N	138.170	0.586	0	50	ACAA	
OC[C@@]1(F)CNC[C@H]1C1CC1	1857780153	OIEODOAQPDBNLD-YUMQZZPRSA-N	159.204	0.316	0	50	ACAA	
O=C(O)c1cnc(O)c2cncn12	1857784867	QFKNKFUGDIBHHE-UHFFFAOYSA-N	179.135	0.133	0	50	ACAA	
O=C(O)[C@@H]1COc2ccccc2O1	54811	HMBHAQMOBKLWRX-QMMMGPOBSA-N	180.159	0.911	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC=CC[C@@H]1C(=O)OC	389693	DVVAGRMJGUQHLI-YUMQZZPRSA-N	198.218	0.915	0	50	ACAA	
CC1=C[C@H](C)S(=O)(=O)C1	394803	GVVBJZATNQKABB-LURJTMIESA-N	146.211	0.750	0	50	ACAA	
c1cc2n(c1)CCNC2	1540515	YZBDXDPBLIQCJY-UHFFFAOYSA-N	122.171	0.591	0	50	ACAA	in-vitro
CC(C)SCC(=O)NCC(=O)O	3053199	YERIBNYNQJLMTF-UHFFFAOYSA-N	191.252	0.329	0	50	ACAA	
Cc1cc(C)c(CN)c(=O)[nH]1	3888524	PCJPGNCABBDNJU-UHFFFAOYSA-N	152.197	0.450	0	50	ACAA	in-vitro
O=C(O)c1[nH]c(=O)ccc1Cl	4934801	BTAGJDZXVOQNNP-UHFFFAOYSA-N	173.555	0.727	0	50	ACAA	
CC[C@H](CO)NCc1cccnc1	5823251	MZEYJPLETFKZSH-SNVBAGLBSA-N	180.251	0.942	0	50	ACAA	in-vitro
NCc1ccc(CN)cc1	12359926	ISKQADXMHQSTHK-UHFFFAOYSA-N	136.198	0.604	0	50	ACAA	in-vitro
C[C@@H](C(=O)O)n1cccn1	12396105	BIFKSWDIQROCGX-YFKPBYRVSA-N	140.142	0.529	0	50	ACAA	in-vitro
OCCCc1cnc2ncnn2c1	12397967	IQKLNRWUTAAYQD-UHFFFAOYSA-N	178.195	0.049	0	50	ACAA	in-vitro
Cc1cc(C)c2c(=O)[nH]cnc2n1	13597645	HWGAGILTAOQBPD-UHFFFAOYSA-N	175.191	0.935	0	50	ACAA	in-vitro
O[C@@H]1CNCc2ccccc21	20971900	HTHIHJJKFYXSOQ-SECBINFHSA-N	149.193	0.823	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)COC(C)(C)C	21297128	MMJPLCPGTJXFNH-LURJTMIESA-N	175.228	0.302	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C[C@H]1CO	21984007	AOQBVPPEXCRXAW-WDSKDSINSA-N	144.170	0.178	0	50	ACAA	biogenic,in-vitro
O=S1(=O)CC(N2CCCCC2)C1	31716368	UKMNEKXCSBOBLC-UHFFFAOYSA-N	189.280	0.269	0	50	ACAA	
CC1(C)C[C@@H](CO)CO1	34478490	CNVRALIOWLIHEP-LURJTMIESA-N	130.187	0.794	0	50	ACAA	in-vitro
CC1=NO[C@@H](CO)C1	34928907	IULDMOIFJXPJQE-RXMQYKEDSA-N	115.132	0.144	0	50	ACAA	in-vitro
Nc1cccc2c1C(=O)OC2	54965491	ZOKRDQGDSFSYSE-UHFFFAOYSA-N	149.149	0.939	0	50	ACAA	
Cc1ccc(F)c(CN)n1	66322828	KDAXRSCAQWYKSL-UHFFFAOYSA-N	140.161	0.988	0	50	ACAA	in-vitro
COCC(F)(F)C(=O)O	72194432	WFSAUHIICKJXSV-UHFFFAOYSA-N	140.085	0.353	0	50	ACAA	
C1CNC[C@@]2(C1)CCCO2	82046507	BLXRCCOYFVHFFD-MRVPVSSYSA-N	141.214	0.919	0	50	ACAA	in-vitro
C[C@H]1CCOB(OCCN(C)C)O1	169808913	NYGGAFJPZFOXAN-QMMMGPOBSA-N	187.048	0.375	0	50	ACAA	
CC1(C)NCC[C@@H]1N1CC[C@H](O)C1	205361541	BSGWXBLKTVSRLJ-IUCAKERBSA-N	184.283	0.194	0	50	ACAA	
O[C@@H]1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@@H]42	239562693	KSRRHRNTPWNNTN-FQMBKVJMSA-N	148.205	0.735	0	50	ACAA	
N[C@H]1CC[C@H]2CC[C@H]1O2	250665517	RRMNYNOYRVQRBY-LYFYHCNISA-N	127.187	0.655	0	50	ACAA	
Cn1nnc(CO)c1C(F)F	725343540	ZWSWDALCSUKOIS-UHFFFAOYSA-N	163.127	0.245	0	50	ACAA	
N[C@H](C1CCC1)[C@]1(O)CCSC1	958528875	XNWHFOFVLVXQKA-BDAKNGLRSA-N	187.308	0.982	0	50	ACAA	
CN1CCNC2(CCOCC2)CC1	1535538961	QSLPNSKYQFINRT-UHFFFAOYSA-N	184.283	0.461	0	50	ACAA	
CC1(C)CNC[C@H]1CC(=O)O	1775955439	SOOPUAMNNLVQAV-ZCFIWIBFSA-N	157.213	0.707	0	50	ACAA	
C=CC(=O)N[C@@H](C)Cc1cnccn1	1776007283	NVMNBEDYIVMUPQ-QMMMGPOBSA-N	191.234	0.710	0	50	ACAA	
CC(=O)c1cc(C(=O)O)n(C)c1	169933	FSBYELBMWQLEOB-UHFFFAOYSA-N	167.164	0.926	0	50	ACAA	in-vitro
Cc1c(/C=C/C(=O)O)cnn1C	2389263	CBOKTROFJZJRKQ-ONEGZZNKSA-N	166.180	0.826	0	50	ACAA	in-vitro
COC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2	2534429	JYZKYCYHXBQTCY-KVPKETBZSA-N	196.202	0.682	0	50	ACAA	
Cc1coc(N)n1	2581942	VCZJVXLWQTXSPQ-UHFFFAOYSA-N	98.105	0.565	0	50	ACAA	in-vitro
N[C@H]1Cc2ccccc2[C@H]1O	3634982	HRWCWYGWEVVDLT-DTWKUNHWSA-N	149.193	0.603	0	50	ACAA	in-vitro
CCOC(=O)CC(C(C)=O)C(C)=O	3888335	NKGFIBABDQHCHZ-UHFFFAOYSA-N	186.207	0.734	0	50	ACAA	
C[C@H]1CCCN(CC(=O)O)C1	4502676	FVULGLRBNFRVTR-ZETCQYMHSA-N	157.213	0.803	0	50	ACAA	in-vitro
CCCC[C@H](C(=O)O)[C@H](O)C(=O)O	4764164	MQVBPERQKIUJRM-WDSKDSINSA-N	190.195	0.323	0	50	ACAA	
COC(=O)c1nn(C)c(C)c1N	12394990	PPPYRJSMLGWDHP-UHFFFAOYSA-N	169.184	0.097	0	50	ACAA	
C[C@H](CN(C)C)C(=O)O	19092761	JZRKIWQSOIPFET-RXMQYKEDSA-N	131.175	0.269	0	50	ACAA	
CCCCCNN	19167149	YVZACCLFRNQBNO-UHFFFAOYSA-N	102.181	0.640	0	50	ACAA	in-vitro
COC(=O)[C@@]1(C)CCN(C)C1	34239367	AJHMLHHIBYJZNW-QMMMGPOBSA-N	157.213	0.501	0	50	ACAA	
Cc1nc2ncccn2n1	38889089	VBVILWHQIWQAQA-UHFFFAOYSA-N	134.142	0.433	0	50	ACAA	
CC(C)(C)N1CCNCC1=O	39080890	TZHWGNAPUMDIQM-UHFFFAOYSA-N	156.229	0.217	0	50	ACAA	in-vitro
CCN1CCN(c2cncnc2)CC1	95093407	YHCSBMRTYDMQAG-UHFFFAOYSA-N	192.266	0.619	0	50	ACAA	
OC[C@@H]1CNCC(F)(F)C1	96028421	CVXFWRHHVYVMOJ-YFKPBYRVSA-N	151.156	0.224	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCC(F)(F)CN1	104679676	DXYRZTZHEAXGOK-RXMQYKEDSA-N	179.166	0.547	0	50	ACAA	
N[C@H]1CC[C@H]2CCCN2C1	116878220	DPBJLNMVJTYHJR-JGVFFNPUSA-N	140.230	0.572	0	50	ACAA	
COc1nccc(CO)c1F	161365338	SSGZHIUJCXEYHQ-UHFFFAOYSA-N	157.144	0.722	0	50	ACAA	
Cc1nnsc1[C@H](C)O	162251401	HYXDRTSSRLFRPC-BYPYZUCNSA-N	144.199	0.900	0	50	ACAA	
O=C1N[C@@H]2[C@@H]1C[C@@H]1CC[C@@H]12	247903793	LNAQANQCWJQPIO-AXMZGBSTSA-N	137.182	0.531	0	50	ACAA	
O[C@H]1CC[C@H]2[C@@H]1[C@H]1C[C@@H]2[C@H](O)C1	307234806	FADYYDJZPDURNG-WBBBMGQGSA-N	168.236	0.774	0	50	ACAA	
N[C@H]1COC2(CCOCC2)C1	575508818	OXRITFOOHSPBEB-SSDOTTSWSA-N	157.213	0.283	0	50	ACAA	
O=C(O)COC1CC=CC1	1225022548	QCRULEXMJMOBFM-UHFFFAOYSA-N	142.154	0.806	0	50	ACAA	
C[C@@]12CCCN[C@@H]1COC2	1772718152	VUGMYTZDDHEGHJ-SFYZADRCSA-N	141.214	0.775	0	50	ACAA	
Cn1c(O)nnc1-c1ccc(O)cc1	1857783598	AYJPHLZTDZHKMK-UHFFFAOYSA-N	191.190	0.893	0	50	ACAA	
O=C(O)[C@@H]1OCC[C@H]1C1CCNCC1	1875335304	AYNLEMPNCPVCSB-DTWKUNHWSA-N	199.250	0.476	0	50	ACAA	
CC[C@H](C)[C@H](N)C(=O)NC(C)C	11959180	VCUPSOZUSVGUIK-YUMQZZPRSA-N	172.272	0.884	0	50	ACAA	
O=Cc1ccc2c(c1)NC(=O)CO2	12650379	VHKABBARGFUYOF-UHFFFAOYSA-N	177.159	0.830	0	50	ACAA	in-vitro
CC(C)Nc1ncc(C(=O)O)cn1	19091557	KHKCJJIQFAWEGW-UHFFFAOYSA-N	181.195	0.995	0	50	ACAA	in-vitro
NC1CCN(CC(F)(F)F)CC1	20282544	JJGAYYBQGNJNJQ-UHFFFAOYSA-N	182.189	0.972	0	50	ACAA	in-vitro
COc1ncc(C(=O)O)c(OC)n1	34171999	JOCGXPSWYGHPDN-UHFFFAOYSA-N	184.151	0.192	0	50	ACAA	
CNCC(=O)c1ccc(O)cc1	34929116	MTQOKMDKQJVMSO-UHFFFAOYSA-N	165.192	0.794	0	50	ACAA	
N=C(N)c1c(F)ccc(F)c1N	60203130	PPENDLRMCJUOOG-UHFFFAOYSA-N	171.150	0.831	0	50	ACAA	
O=Cc1ccc2c(n1)CCO2	141164050	WIYKHZRYISKDML-UHFFFAOYSA-N	149.149	0.829	0	50	ACAA	
Cc1ccc(C(N)=O)cc1C(=O)O	167650798	LZMONZCDSLCIAC-UHFFFAOYSA-N	179.175	0.792	0	50	ACAA	
C[C@H](C(=O)O)[C@@H]1CCC(=O)N1C	213859893	IBOSQAKVRCLCMJ-WDSKDSINSA-N	171.196	0.328	0	50	ACAA	
CC[C@H](NC(C)=O)c1nc(C)n[nH]1	306424777	CBRULPVKPAVXSD-ZETCQYMHSA-N	182.227	0.700	0	50	ACAA	
NCCN1CC[C@]2(CCOC2)C1	306526085	SPXTWNMAJYKTMS-VIFPVBQESA-N	170.256	0.058	0	50	ACAA	
NCc1cc(F)n[nH]1	575441097	XEJJOYIBZZHRDU-UHFFFAOYSA-N	115.111	0.008	0	50	ACAA	
O=c1nc(O)ccn1C1CC1	669371576	HMTFPSSCTSJJNX-UHFFFAOYSA-N	152.153	0.284	0	50	ACAA	
CO[C@H]1C[C@H](O)C12CCNCC2	1857529577	MQJGXIJAYPWQGX-YUMQZZPRSA-N	171.240	0.136	0	50	ACAA	
C[C@H](F)CN[C@@H](C(=O)O)C1CC1	2325763466	YFKOVTCACOCBHU-CAHLUQPWSA-N	175.203	0.797	0	50	ACAA	
CC(=O)N[C@@H]1C(=O)SC1(C)C	197808	LFIQZXJVBJYDNW-RXMQYKEDSA-N	173.237	0.543	0	50	ACAA	
O=C(O)c1ccc(OCCO)cc1O	2512489	INEIMLMPQGJCGK-UHFFFAOYSA-N	198.174	0.462	0	50	ACAA	in-vitro
CCn1ncc(CN)c1C	2578430	WYHPBQDJDVJZBQ-UHFFFAOYSA-N	139.202	0.670	0	50	ACAA	
COC(=O)c1cc(C)[nH]n1	3851821	GFEZEVUIYRGWNU-UHFFFAOYSA-N	140.142	0.505	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(=O)[nH]c1C	4003051	UEZSEPUDNLUVNJ-UHFFFAOYSA-N	181.191	0.860	0	50	ACAA	in-vitro
OCC[C@H]1CCCNC1	4202322	OMMMTTWYXWUMNJ-SSDOTTSWSA-N	129.203	0.368	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)[C@H]1C=CCCC1	4411149	PYQPZOZULLHXKK-NKWVEPMBSA-N	155.197	0.755	0	50	ACAA	
Nc1cccc(F)n1	19616089	UZALKVXCOUSWSL-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	in-vitro
NCCCOc1ccc(C(N)=O)cc1	20271544	VELBVKWYMDDNAS-UHFFFAOYSA-N	194.234	0.513	0	50	ACAA	
Cc1ccc(=O)[nH]c1C(=O)O	34235494	WDZFYBWSAROMOO-UHFFFAOYSA-N	153.137	0.382	0	50	ACAA	in-vitro
CCOC(=O)NC[C@@H](C)O	35233720	HWNAVABUTSKYLH-RXMQYKEDSA-N	147.174	0.113	0	50	ACAA	
CN(C)c1ccc(CO)cn1	38540882	BSPSQSDQPGKYRP-UHFFFAOYSA-N	152.197	0.640	0	50	ACAA	in-vitro
Cc1ncc(C=O)c(C)n1	39957348	CXHZFYWWPZMSGJ-UHFFFAOYSA-N	136.154	0.906	0	50	ACAA	in-vitro
NCCCN1Cc2ccccc2C1=O	40449792	RZGRERYMMAWVAF-UHFFFAOYSA-N	190.246	0.991	0	50	ACAA	
CCOC(=O)c1cc(CN)c[nH]1	47818646	UFEMAZIBERUJFP-UHFFFAOYSA-N	168.196	0.650	0	50	ACAA	
Nc1nc(Br)ns1	48056675	OIAWLUSVPFSBCK-UHFFFAOYSA-N	180.030	0.883	0	50	ACAA	in-vitro
CCCCc1cc(=O)n2[nH]cnc2n1	139916066	AWSBUPZHHVAQGZ-UHFFFAOYSA-N	192.222	0.760	0	50	ACAA	
O=C(O)c1cc2n(c1)CCNC2	204690587	NSGYABPWDUKOMQ-UHFFFAOYSA-N	166.180	0.290	0	50	ACAA	
COC(=O)[C@H]1CCNC1(C)C	215525514	TYXLIQMEVVWMHK-ZCFIWIBFSA-N	157.213	0.548	0	50	ACAA	
CNC(=O)NCc1ccno1	231884821	QPEMHCURGCLLOB-UHFFFAOYSA-N	155.157	0.104	0	50	ACAA	
C[C@H](N)[C@H](N)[C@@H](O)c1ccccc1	238804016	DOMCJUZJXSQPNU-HGNGGELXSA-N	180.251	0.395	0	50	ACAA	
O[C@H]1[C@H]2C[C@@H]3[C@@H](O)[C@@H]4C[C@H]1[C@@H]1[C@H]2[C@@H]3[C@@H]14	257357824	QEWPKZUNKWGTPE-WXMDDPLFSA-N	192.258	0.486	0	50	ACAA	
CC1=NOC2(CNC2)C1	261507117	FMEUZPQPPHFEQF-UHFFFAOYSA-N	126.159	0.125	0	50	ACAA	
COc1c(O)nc(SC)nc1O	263624856	USNJZGQBIWEJBL-UHFFFAOYSA-N	188.208	0.618	0	50	ACAA	
COCC(C)(C)C(=N)N	307486212	VHBMZEBQZBPANU-UHFFFAOYSA-N	130.191	0.595	0	50	ACAA	
C=CC(=O)N1CCO[C@](C)(COC)C1	952884907	QTPMHEYFKDEKJQ-JTQLQIEISA-N	199.250	0.436	0	50	ACAA	
N[C@H](CC1CC1)C1(O)CCOCC1	958527586	ALSTVDODGRYEKJ-SECBINFHSA-N	185.267	0.655	0	50	ACAA	
Cc1ccc(S(N)(=O)=O)cc1	388056	LMYRWZFENFIFIT-UHFFFAOYSA-N	171.221	0.642	0	50	ACAA	in-vivo
NCCc1ccc(C(=O)O)cc1	403992	MRBFWTDIRYEDBQ-UHFFFAOYSA-N	165.192	0.886	0	50	ACAA	in-vitro
CCOC(=O)c1nc(C)oc1N	1685311	YXSJNIOOEQDYNO-UHFFFAOYSA-N	170.168	0.742	0	50	ACAA	in-vitro
CCNCCOC	2516949	VGEMYWDUTPQWBN-UHFFFAOYSA-N	103.165	0.242	0	50	ACAA	in-vitro
Cc1oc(C(=O)O)cc(=O)c1C	3120579	FDBZURJIEXDCCQ-UHFFFAOYSA-N	168.148	0.955	0	50	ACAA	
CCSC(=N)N	3806245	VFIZBHJTOHUOEK-UHFFFAOYSA-N	104.178	0.633	0	50	ACAA	in-vivo
CC1(C)C[C@H](N)CCO1	3882005	VXCNRARJXVLHLI-ZCFIWIBFSA-N	129.203	0.903	0	50	ACAA	in-vitro
CNCC(=O)NC(C)(C)C	4206735	PKKPXMPHLXGWQN-UHFFFAOYSA-N	144.218	0.121	0	50	ACAA	in-vitro
CC1(C)CCOC1=O	4353146	UPVAIJPDWVTFKT-UHFFFAOYSA-N	114.144	0.960	0	50	ACAA	in-vivo
CS(=O)(=O)c1ncc(F)cn1	4566579	CGZXTNCFCUZUBZ-UHFFFAOYSA-N	176.172	0.019	0	50	ACAA	
CC(=O)Cn1ccnc1C	19092677	UYYVOWAZMOPUPM-UHFFFAOYSA-N	138.170	0.781	0	50	ACAA	in-vitro
C=Cn1cc(C(=O)O)cn1	29865916	NALOXIKNICPHNW-UHFFFAOYSA-N	138.126	0.682	0	50	ACAA	in-vitro
C[C@@H]1C(=O)[C@@H]2[C@H]1C(C)(C)S2(=O)=O	45027673	MLAJVNIJHVOVTR-VPLCAKHXSA-N	188.248	0.397	0	50	ACAA	
CCOC(=O)c1cccc(CN)n1	49587143	SAHOZFWRWQZFCH-UHFFFAOYSA-N	180.207	0.717	0	50	ACAA	in-vitro
C[C@H]1CNCCOC1	74535960	DYHXKPISQYRSST-LURJTMIESA-N	115.176	0.242	0	50	ACAA	in-vitro
C1CN[C@@]2(C1)CCOC2	83267370	MYBGAQSNYATOKI-ZETCQYMHSA-N	127.187	0.529	0	50	ACAA	in-vitro
COc1cc(O)cnc1F	90411359	DMYYJICLEHJWKL-UHFFFAOYSA-N	143.117	0.935	0	50	ACAA	in-vitro
C1COC2(C1)CNC2	91302544	NRPURYORSRHBCU-UHFFFAOYSA-N	113.160	0.139	0	50	ACAA	in-vitro
OCC1(F)CCC1	96028930	KKIPAQKFWDBCFV-UHFFFAOYSA-N	104.124	0.871	0	50	ACAA	
CN1[C@H]2CC[C@@H](N)[C@H]1CC2	101788192	DVWWFIRHFFEWAP-XLPZGREQSA-N	140.230	0.570	0	50	ACAA	
O=S1(=O)[C@@H]2C=C[C@H]3[C@@H](C=C2)[C@@H]31	247323914	MSTRSPZTFFNPRT-HZFNTPMKSA-N	168.217	0.524	0	50	ACAA	
C[C@@H]1C[C@@H](C)[C@H](C(=O)O)CN1	252216915	ZKTHEMWRLUCOGJ-FSDSQADBSA-N	157.213	0.705	0	50	ACAA	
NC1[C@H]2CC[C@H]3C(N)[C@@H]4CC[C@H]1[C@H]4[C@@H]23	257355791	CRWVMKXCOPKRJS-WFMBRLGWSA-N	192.306	0.953	0	50	ACAA	
Cc1nn(C2CC2)c2c1C(=O)NC2	634618189	JETKLCABQVQAKU-UHFFFAOYSA-N	177.207	0.770	0	50	ACAA	
NC(=O)[C@@H]1CC[C@H](C2CCNCC2)O1	708218115	WRGBFDPTIXOYHZ-BDAKNGLRSA-N	198.266	0.019	0	50	ACAA	
N[C@H](C1CCCC1)[C@]1(O)CCOC1	958527830	FUARUJXZHQRHTE-ZJUUUORDSA-N	185.267	0.655	0	50	ACAA	
NNc1cc(Cl)cnn1	1772574340	LCXAETCUHXNRDY-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	
CCOC(=O)c1cnc(N)nc1C	141549	YBFVMJRSZCVJJP-UHFFFAOYSA-N	181.195	0.544	0	50	ACAA	in-vitro
COC(=O)c1cncc(C(=O)OC)c1	245181	HDTNLHHNQYBOHJ-UHFFFAOYSA-N	195.174	0.655	0	50	ACAA	in-vitro
CC[C@@H](C)[C@H](NC(C)=O)C(N)=O	399499	WFBXRBMLCXMBBM-VDTYLAMSSA-N	172.228	0.023	0	50	ACAA	
CCNCCCNCC	1723260	BEPGHZIEOVULBU-UHFFFAOYSA-N	130.235	0.596	0	50	ACAA	
CC(=O)C(C)C(C)=O	4262594	GSOHKPVFCOWKPU-UHFFFAOYSA-N	114.144	0.801	0	50	ACAA	in-vitro
Cc1ccn[nH]1	4701702	XKVUYEYANWFIJX-UHFFFAOYSA-N	82.106	0.718	0	50	ACAA	in-vitro
CS[C@H](C)[C@@H](N)C(=O)O	5273990	PWDYHRMBGRYCAP-QWWZWVQMSA-N	149.215	0.150	0	50	ACAA	in-vitro
CC[C@@H](C(=O)O)N1CCCC1=O	13559003	IODGAONBTQRGGG-LURJTMIESA-N	171.196	0.472	0	50	ACAA	in-vitro
NN1CCCCC1	19169685	LWMPFIOTEAXAGV-UHFFFAOYSA-N	100.165	0.346	0	50	ACAA	in-vitro
CNC(=O)[C@@]1(C)CCCNC1	19749402	QLWFXVDKQVJTGS-QMMMGPOBSA-N	156.229	0.122	0	50	ACAA	in-vitro
COc1nccnc1N	20357594	MTMGQKFGZHMTTK-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	
O=C(O)C12CC(C(=O)O)(C1)C2	39303978	SBLRPOGZAJTJEG-UHFFFAOYSA-N	156.137	0.326	0	50	ACAA	in-vitro
Cc1ccnc(C(=N)N)n1	72206907	ASDOMZMPSSOFNF-UHFFFAOYSA-N	136.158	0.069	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CC[C@H](O)[C@@H](N)C1	95743213	PIJOTEIYZWNRBX-CSMHCCOUSA-N	187.239	0.038	0	50	ACAA	
O=C1CNCCC[C@@H]1F	110915871	DPXLGZXDOYPIFN-YFKPBYRVSA-N	131.150	0.277	0	50	ACAA	
COC(=O)C(C)(C)CCCN	220467732	BPVXJCHRYGRNPC-UHFFFAOYSA-N	159.229	0.925	0	50	ACAA	
CCOC(=O)[C@@]1(C(C)C)CNC(=O)C1	225797304	PDJJFEISRGETBO-SNVBAGLBSA-N	199.250	0.712	0	50	ACAA	in-vitro
COc1cc(C(=O)O)cc(N)c1N	950756031	CBBTXJAFDBTOKD-UHFFFAOYSA-N	182.179	0.558	0	50	ACAA	
CC[C@H](N)[C@@]1(O)COC(C)(C)C1	958528174	MZTYQBJTODPINY-CBAPKCEASA-N	173.256	0.654	0	50	ACAA	
O[C@@]1(C2CCNCC2)CCOC1	1857783031	KHQFRMKKHNJMGK-VIFPVBQESA-N	171.240	0.137	0	50	ACAA	
O=c1[nH]c(=O)c2ccc(Cl)cc2[nH]1	71339	QEXAYZARVWHJJA-UHFFFAOYSA-N	196.593	0.870	0	50	ACAA	in-vitro
CC(=O)CC(C)(C)N	1510269	CQTRUFMMCCOKTA-UHFFFAOYSA-N	115.176	0.703	0	50	ACAA	biogenic,in-vitro
Cc1ccc[n+]([O-])c1C	2565642	QWLULCKKOHDCIE-UHFFFAOYSA-N	123.155	0.937	0	50	ACAA	
CC(C)N1C[C@H](C(=O)O)CC1=O	3671425	YKWIPHFVESIOGN-ZCFIWIBFSA-N	171.196	0.328	0	50	ACAA	in-vitro
O=C(O)/C=C/C=C/C(=O)O	4521703	TXXHDPDFNKHHGW-ZPUQHVIOSA-N	142.110	0.268	0	50	ACAA	endogenous,in-man
N[C@H](CO)c1ccccc1F	12404644	SZOFSDXTFGOZLA-MRVPVSSYSA-N	155.172	0.818	0	50	ACAA	in-vitro
O[C@H]1Cc2ccccc2C[C@H]1O	12479944	DHTGPMXCRKCPTP-AOOOYVTPSA-N	164.204	0.507	0	50	ACAA	in-vitro
CN(C)CCCNC(=S)S	19909337	VTMATBHAKYANPP-UHFFFAOYSA-N	178.326	0.742	0	50	ACAA	
CCOC(=O)c1cccc(N)n1	20027320	DTYDENRYZSEGNL-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
C[C@H]1CCNCC[C@H]1O	76572464	JKGYQDRFCVQWHQ-NKWVEPMBSA-N	129.203	0.367	0	50	ACAA	
CN1CC[C@H]2NCCC[C@H]2C1	83268608	BMRRCEKQTKZDPU-DTWKUNHWSA-N	154.257	0.690	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2[C@H](N)[C@H]2C1	100014031	UWWZMHWHRBGMIT-JIGDXULJSA-N	198.266	0.810	0	50	ACAA	
CCOC1(C(=O)O)CC1	149087949	AOKRPAVLUNGZQE-UHFFFAOYSA-N	130.143	0.640	0	50	ACAA	in-vitro
CCC1(N)CCS(=O)(=O)CC1	214169125	AWHITMOYUMVXHI-UHFFFAOYSA-N	177.269	0.303	0	50	ACAA	
C[C@]12[C@@H]3[C@H]4[C@H](O)[C@@H]5[C@H]([C@H]41)[C@@H]2[C@H]35	253595441	DKZNKEDWISFGRB-KYITVWDISA-N	148.205	0.735	0	50	ACAA	
CN(C)[C@@H]1C[C@@H](N)C1(C)C	307667893	POOAEGFASWJIKL-RNFRBKRXSA-N	142.246	0.674	0	50	ACAA	
Cc1noc(=O)n1Cc1cccnc1	584908641	SNRROVFWIBRPFY-UHFFFAOYSA-N	191.190	0.588	0	50	ACAA	
COC(=O)/C=C(\C)Cn1ccnn1	585118815	CTFFYWLIBWGHSS-FNORWQNLSA-N	181.195	0.397	0	50	ACAA	
COC[C@@H](N)C1(O)CCSCC1	958527860	GYBFRNARAJBZEZ-SSDOTTSWSA-N	191.296	0.218	0	50	ACAA	
CC[C@H](N)C1(O)CCSCC1	958528171	KLKFUVCWXODMNX-ZETCQYMHSA-N	175.297	0.982	0	50	ACAA	
NCC1CC(O)(C(F)(F)F)C1	1857779710	BSQMIGZJFOQVLW-UHFFFAOYSA-N	169.146	0.649	0	50	ACAA	
C[C@@H]1CNCC[S@]1(=N)=O	1857783951	UXIRIWOEIZOFRL-ANLVUFKYSA-N	148.231	0.025	0	50	ACAA	
OB1OCCc2cc(Cl)ccc21	1857786437	OMIVYFLKQHTVBC-UHFFFAOYSA-N	182.415	0.600	0	50	ACAA	
C=CC(=O)N1CCC[C@H]1[C@@H](O)CC	1875374899	IZQWJBGTYGXBLZ-IUCAKERBSA-N	183.251	0.934	0	50	ACAA	
CC(=O)n1nnc2ncccc21	85304	SDYATKOQVBKTLQ-UHFFFAOYSA-N	162.152	0.486	0	50	ACAA	in-vitro
COC(=O)[C@@H]1COc2ccccc2O1	151880	SNLAAGHHNZECPE-VIFPVBQESA-N	194.186	0.999	0	50	ACAA	
CC(C)[C@@](C)(N)C(=O)O	1602524	GPYTYOMSQHBYTK-ZCFIWIBFSA-N	131.175	0.444	0	50	ACAA	in-vitro
Cn1cc(Br)cnc1=O	1607269	PTRMFRSWZCJCSP-UHFFFAOYSA-N	189.012	0.543	0	50	ACAA	in-vitro
Cc1nc2c(N)ncnc2[nH]1	1845421	ORUIZIXJCCIGAI-UHFFFAOYSA-N	149.157	0.244	0	50	ACAA	
C[C@H]1OCCC1=O	3880801	FCWYQRVIQDNGBI-SCSAIBSYSA-N	100.117	0.364	0	50	ACAA	endogenous,in-man
C[C@H]1CNC(C)(C)C(=O)C1	4343771	PGAQZIHGDJNNQZ-ZCFIWIBFSA-N	141.214	0.964	0	50	ACAA	
CNCc1snnc1C	19093379	QNLGXALTUJAMMA-UHFFFAOYSA-N	143.215	0.566	0	50	ACAA	in-vitro
CC(=O)N1CCC[C@H](CO)C1	19780937	SPVDEFLVIBQUIQ-QMMMGPOBSA-N	157.213	0.237	0	50	ACAA	in-vitro
COc1cccnc1CC(=O)O	35569305	OPKXCVNZKVPQFE-UHFFFAOYSA-N	167.164	0.717	0	50	ACAA	in-vitro
O[C@H]1CCC[C@]12C=CCO2	38948692	QYULFZKAPJCHRV-YUMQZZPRSA-N	140.182	0.856	0	50	ACAA	
COC(=O)[C@@]12CC[C@@H](CC1=O)C2	45072002	VULUTFYLPUHEJB-IMTBSYHQSA-N	168.192	0.919	0	50	ACAA	
CSC1CNC1	54931810	UCCIFFGORAXIFG-UHFFFAOYSA-N	103.190	0.321	0	50	ACAA	
COC(=O)[C@H](O)Cc1cccc(O)c1	87180003	AVQQHMWLBBAQQU-SECBINFHSA-N	196.202	0.469	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCn2c(C)nnc21	115168604	XPCNGGZROZCNFF-ZETCQYMHSA-N	195.222	0.637	0	50	ACAA	
C[C@H](O)C(C)(C)CO	393994	QXKKYNIWAYERHT-YFKPBYRVSA-N	118.176	0.386	0	50	ACAA	
CC(C)(O)C1(C)OCCO1	1663854	RHJVOXVZDICNKG-UHFFFAOYSA-N	146.186	0.520	0	50	ACAA	
Nc1nc(Cl)cc(NCCO)n1	1670213	HCFWGTJOPSZOLK-UHFFFAOYSA-N	188.618	0.116	0	50	ACAA	in-vitro
CC1(C)C=CS1(=O)=O	1725419	QHVXKDLRVSYBIX-UHFFFAOYSA-N	132.184	0.707	0	50	ACAA	
CC(C)(C)OC(=O)NOCC(=O)O	2382530	QBXODCKYUZNZCY-UHFFFAOYSA-N	191.183	0.527	0	50	ACAA	in-vitro
N[C@H]1CCC[C@@H](N)C1	5848558	GEQHKFFSPGPGLN-OLQVQODUSA-N	114.192	0.215	0	50	ACAA	in-vitro
Cn1c(=O)oc2ccc(N)cc21	11632541	JQPPHIWSRUYRAL-UHFFFAOYSA-N	164.164	0.714	0	50	ACAA	in-vitro
NCc1cccc(-n2cncn2)c1	12370243	JIGZDQMQHNQJOM-UHFFFAOYSA-N	174.207	0.726	0	50	ACAA	in-vitro
CCN(C)CC(=O)O	19091941	FOAINFSTWSHMPH-UHFFFAOYSA-N	117.148	0.023	0	50	ACAA	in-vitro
O=C1CC[C@@H]2CNC[C@@H]12	26897732	VTJCOTZQTGPOSP-PHDIDXHHSA-N	125.171	0.185	0	50	ACAA	in-vitro
COc1c(C)occc1=O	32179613	NGGPLHHTRNJSDT-UHFFFAOYSA-N	140.138	0.957	0	50	ACAA	
CCNC(=O)c1cccn1C	39064793	MJDNGXBRXFRKGA-UHFFFAOYSA-N	152.197	0.775	0	50	ACAA	in-vitro
CC(=O)c1cnc(N)o1	39068234	BXULNSJILNIAEU-UHFFFAOYSA-N	126.115	0.459	0	50	ACAA	in-vitro
C[C@@H](N)c1nnc(N)s1	42384387	GSVLRMMVNXHIMU-UWTATZPHSA-N	144.203	0.140	0	50	ACAA	in-vitro
C1C[C@]2(CCOC2)N1	78715305	LZBXQNDOVHLCOH-ZCFIWIBFSA-N	113.160	0.139	0	50	ACAA	
O=C(O)c1ccc2c(c1)C(=O)NC2	80442962	VJAXCBJUBWJIRY-UHFFFAOYSA-N	177.159	0.628	0	50	ACAA	in-vitro
C[C@H]1CCN1CC(=O)O	86683050	PTROXXWETMHPMG-YFKPBYRVSA-N	129.159	0.165	0	50	ACAA	in-vitro
COC(=O)C12CCC(CC1)CN2	140678205	LIRDAPMAYCUAAW-UHFFFAOYSA-N	169.224	0.692	0	50	ACAA	
O=c1cc2c(c[nH]1)COCC2	238642731	CQMWJAIUEUMBQI-UHFFFAOYSA-N	151.165	0.448	0	50	ACAA	
O=C1N[C@@H]2CCC[C@@H]3[C@H]1[C@H]32	245228340	RRYIVCBIOGTZAH-WNJXEPBRSA-N	137.182	0.531	0	50	ACAA	
C[C@@H]1CO[C@H]([C@]2(C)OC[C@@H](C)O2)O1	257356027	FICWTLVEJOMXDX-LURQLKTLSA-N	188.223	0.899	0	50	ACAA	
COc1ccn2cc(CO)nc2c1	257836409	LDQSDPLZMRUDDQ-UHFFFAOYSA-N	178.191	0.835	0	50	ACAA	in-vitro
CC(C)[C@@H]1NC(=O)C12CCOCC2	306791425	XOFNZNBZYRSZLQ-QMMMGPOBSA-N	183.251	0.938	0	50	ACAA	
C=CC(=O)N(C)[C@H](C)C[S@](C)=O	307946269	JMSVCBBKNHZCQE-KRTXAFLBSA-N	189.280	0.398	0	50	ACAA	
C=CC(=O)NC1(CCO)CC1	585122751	PFJSQSXJIBQYBB-UHFFFAOYSA-N	155.197	0.204	0	50	ACAA	
NC[C@@H](C(F)F)n1cccn1	950756060	HRMDZCFDOYJNHY-YFKPBYRVSA-N	161.155	0.648	0	50	ACAA	
CC(C)C[C@H](N)C1(O)CCNCC1	958527533	BVIUDSDRXUEPAN-VIFPVBQESA-N	186.299	0.474	0	50	ACAA	
O=C(O)C[C@@H]1CC2(CCC2)CN1	1535543756	TUKTVJCOXPQYTJ-SSDOTTSWSA-N	169.224	0.993	0	50	ACAA	
COc1ccc(C(=O)O)o1	253676	YKFIGGAALSZSJV-UHFFFAOYSA-N	142.110	0.986	0	50	ACAA	in-vitro
Nc1ccc2oc(=O)[nH]c2c1	369350	GJXXUHGUCBUXSL-UHFFFAOYSA-N	150.137	0.703	0	50	ACAA	in-vitro
OC[C@H](O)Cc1ccc2c(c1)OCO2	402228	FYDVPEVHFUBOJG-MRVPVSSYSA-N	196.202	0.311	0	50	ACAA	endogenous,in-man
CC(C)(C)C(=O)C(=O)O	1747147	IAWVHZJZHDSEOC-UHFFFAOYSA-N	130.143	0.686	0	50	ACAA	in-vitro
NC1CCC(O)CC1	4072653	IMLXLGZJLAOKJN-UHFFFAOYSA-N	115.176	0.249	0	50	ACAA	in-vitro
N[C@H]1CCc2ccccc2NC1=O	4202641	AUAKXRGQXZRTQC-QMMMGPOBSA-N	176.219	0.899	0	50	ACAA	in-vitro
O=C(O)C1=NN=C(c2ccccn2)C1	6732083	VPRSLOWVCMJXHW-UHFFFAOYSA-N	189.174	0.715	0	50	ACAA	
C/C=C\C(N)=O	8603167	NQQRXZOPZBKCNF-IHWYPQMZSA-N	85.106	0.048	0	50	ACAA	in-vitro
Nc1ccc2nc(N)[nH]c(=O)c2c1	15894694	YCRCNZBZUQLULA-UHFFFAOYSA-N	176.179	0.088	0	50	ACAA	in-vivo
CN1CC[C@@](C)(C(=O)O)C1	20418174	NQIXAABODWHHFU-SSDOTTSWSA-N	143.186	0.413	0	50	ACAA	in-vitro
NNc1ccnc(F)c1	21987578	WPUCAFYQYAGPAV-UHFFFAOYSA-N	127.122	0.506	0	50	ACAA	in-vitro
CC(=O)Nc1cnn(C)c1C	22018524	HJUSJZZKOKOSSF-UHFFFAOYSA-N	153.185	0.687	0	50	ACAA	
OCc1cn2nc(Cl)ccc2n1	33359446	NNACWOFKWGHMIQ-UHFFFAOYSA-N	183.598	0.875	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC(OC)=N1	34769281	LZBWETNXIZOALQ-YFKPBYRVSA-N	157.169	0.367	0	50	ACAA	
CC(C)c1cnc(=O)[nH]c1	39053016	HVRFSEPZTBMEAP-UHFFFAOYSA-N	138.170	0.893	0	50	ACAA	in-vitro
C1CN[C@@H]2C[C@@H]2C1	40449194	RMLNAEPKTRCSRH-NTSWFWBYSA-N	97.161	0.758	0	50	ACAA	in-vitro
Brc1cncn2cnnc12	40539403	PWBGVYGIQJQOKQ-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	in-vitro
NCCc1noc([C@@H]2CCCO2)n1	41062015	QAYQAJUXIVKOJD-LURJTMIESA-N	183.211	0.422	0	50	ACAA	in-vitro
COC(=O)c1c[nH]c2ncncc12	89223787	FEHWBWCQKKRFGX-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
C[C@H]1CC2(CCN1)OCCO2	95644180	LUZJZZUAMGFJKW-ZETCQYMHSA-N	157.213	0.501	0	50	ACAA	in-vitro
CN1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1	101019036	STWMHVVDPXYBBX-FNCVBFRFSA-N	153.225	0.725	0	50	ACAA	
CCCn1cc(C(C)=O)nn1	221901663	VKUKACYGMYTTBK-UHFFFAOYSA-N	153.185	0.891	0	50	ACAA	
C[C@@]12CC[C@@H](O1)[C@@H]1CNC[C@H]12	230092642	FYLPMLURDDXKQU-BGZDPUMWSA-N	153.225	0.773	0	50	ACAA	
Cn1ccn2ncc(CN)c12	238516150	UITKRLLSBPFTKK-UHFFFAOYSA-N	150.185	0.132	0	50	ACAA	
O=C(O)[C@H]1C[C@H](n2cnnc2)C1	575485193	LJFVRYVHCGKQJM-IZLXSQMJSA-N	167.168	0.314	0	50	ACAA	
NC[C@H]1COC2(CCC2)CO1	1875350490	PILRYGAQGTWFQW-ZETCQYMHSA-N	157.213	0.283	0	50	ACAA	
NCc1ccccc1N1CCOCC1	159009	RNYURNUANACIKS-UHFFFAOYSA-N	192.262	0.982	0	50	ACAA	in-vitro
CCOC(=O)NCNC(=O)OCC	1571063	QSPOJWMZYOMAEI-UHFFFAOYSA-N	190.199	0.436	0	50	ACAA	in-vitro
CN1C[C@H]2CC[C@@H](CC1=O)N2C	1721915	HNDXTHOYSWHZEI-JGVFFNPUSA-N	168.240	0.311	0	50	ACAA	
CN[C@H]1CCCC[C@H]1O	1765708	HILGAVODIXBHHR-NKWVEPMBSA-N	129.203	0.509	0	50	ACAA	in-vitro
O=C1NCCN1c1ccncc1	4054875	HKCFTGZESMCKJA-UHFFFAOYSA-N	163.180	0.611	0	50	ACAA	in-vitro
S=C1NCCS1	5185169	WGJCBBASTRWVJL-UHFFFAOYSA-N	119.214	0.608	0	50	ACAA	in-vitro
CN1C(=O)[C@H](N)c2ccccc21	19089364	NZWLKZYQAQNZJK-MRVPVSSYSA-N	162.192	0.663	0	50	ACAA	in-vitro
CN1CCC[C@H]1CN	19737033	JUFKJRCMBLLXNH-LURJTMIESA-N	114.192	0.039	0	50	ACAA	in-vitro
Cn1nnc(-c2ccc(O)cc2)n1	20120436	DHVYVFDSGOTDPA-UHFFFAOYSA-N	176.179	0.583	0	50	ACAA	
N[C@@H]1C[C@H]1C(F)(F)F	20380782	UDWSAEWNKJDWHU-PWNYCUMCSA-N	125.093	0.896	0	50	ACAA	in-vitro
CN1CCC[C@H](CN2CCNCC2)C1	22029042	JNRZWBOVQVAUTC-NSHDSACASA-N	197.326	0.233	0	50	ACAA	in-vitro
CC(=O)Nc1ccnc(N)n1	95698495	VHOJKNVSSDFSRR-UHFFFAOYSA-N	152.157	0.017	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@H]2N[C@@H]2C1	100017080	NESJIKNHKZMHND-RNFRBKRXSA-N	184.239	0.578	0	50	ACAA	in-vitro
O=C1CC(C2CC2)=NN1	101038373	NDQDORROJIYSBZ-UHFFFAOYSA-N	124.143	0.272	0	50	ACAA	in-vitro
N[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2	104257891	VFQPATLMWOXSLQ-DKXJUACHSA-N	167.208	0.611	0	50	ACAA	
CNC(=O)NCCc1cccnc1	135913206	FELKPOAYHSGEHJ-UHFFFAOYSA-N	179.223	0.553	0	50	ACAA	
O=C(O)c1cn[nH]c1[C@H]1CCCO1	238688737	NNAGWVJAESEBCH-ZCFIWIBFSA-N	182.179	0.959	0	50	ACAA	
COC(=O)[C@H](N)CCC(C)(F)F	238800094	MIKDVHPLTQDKAM-RXMQYKEDSA-N	181.182	0.922	0	50	ACAA	
Nc1ncc2ccc(C(=O)O)nc2n1	306950122	XZXRUZTUTAONDZ-UHFFFAOYSA-N	190.162	0.305	0	50	ACAA	
C[C@H]1NC(=O)CC12CC2	409432806	PCTNMYJIZQSVCR-RXMQYKEDSA-N	125.171	0.675	0	50	ACAA	
COCn1nccc1C=O	1535640550	PINXQZOIYLFMQY-UHFFFAOYSA-N	140.142	0.300	0	50	ACAA	
CCC[C@H]1CN=C(N2CC[C@H]2CO)N1	1776003908	JSBRBWMKALBZKB-IUCAKERBSA-N	197.282	0.181	0	50	ACAA	
O[C@@H]1CCCC[C@@H](O)CNCC1	1857783353	GLBJAFOEQLYRIM-RKDXNWHRSA-N	173.256	0.262	0	50	ACAA	
CCN(CC)C(=O)N1CCN(C)CC1	1288	RCKMWOKWVGPNJF-UHFFFAOYSA-N	199.298	0.696	0	50	ACAA	biogenic,world
N[C@H](Cc1ccccc1)C(=O)O	1927	COLNVLDHVKWLRT-MRVPVSSYSA-N	165.192	0.641	0	50	ACAA	endogenous,world
CC(=O)c1cnc(N)nc1C	141574	LWZQQJIAMSDELT-UHFFFAOYSA-N	151.169	0.570	0	50	ACAA	in-vitro
CC(C)(C)N1C[C@@H](C(=O)O)CC1=O	151460	VDUOOJKMVVKJKA-LURJTMIESA-N	185.223	0.718	0	50	ACAA	in-vitro
Cc1cccc(N(CCO)CCO)c1	393809	VMNDRLYLEVCGAG-UHFFFAOYSA-N	195.262	0.786	0	50	ACAA	in-vitro
CC(C)C[C@@](C)(N)C(=O)O	403040	ARSWQPLPYROOBG-SSDOTTSWSA-N	145.202	0.835	0	50	ACAA	in-vitro
NCC1CCC(CO)CC1	2004453	WWDKVICMJWBJKJ-UHFFFAOYSA-N	143.230	0.744	0	50	ACAA	
CSc1nc(N)nn1C	2169188	GHBGCSIFUKEXTC-UHFFFAOYSA-N	144.203	0.119	0	50	ACAA	in-vitro
O[C@@H]1CS[C@@H](O)CS1	3861336	YUIOPHXTILULQC-ZXZARUISSA-N	152.240	0.103	0	50	ACAA	endogenous,in-man
C=CS(=O)(=O)O	4216798	NLVXSWCKKBEXTG-UHFFFAOYSA-N	108.118	0.018	0	50	ACAA	in-man
CC[C@H](C)O[C@H]1CCS(=O)(=O)C1	4954839	FMKJXIHFIUPHHN-YUMQZZPRSA-N	192.280	0.989	0	50	ACAA	
CN(C(=N)NC(=N)N)c1ccccc1	6568855	JQKRYDDFEZVDPR-UHFFFAOYSA-N	191.238	0.541	0	50	ACAA	
CNc1cnccn1	14987933	VGKOARVVEXZTPU-UHFFFAOYSA-N	109.132	0.518	0	50	ACAA	
CNC(=O)[C@]1(C)CCCNC1	19749403	QLWFXVDKQVJTGS-MRVPVSSYSA-N	156.229	0.122	0	50	ACAA	in-vitro
Cc1cccnc1S(N)(=O)=O	21982256	ZOEZYLUVSDCJLS-UHFFFAOYSA-N	172.209	0.037	0	50	ACAA	
CC(=O)N1CC[C@@H]2NCCC[C@@H]2C1	34599446	YHOFFCGLSBXFLS-ZJUUUORDSA-N	182.267	0.607	0	50	ACAA	
OCCCc1nc(Cl)n[nH]1	54956978	XSLKVRZOQUPPCE-UHFFFAOYSA-N	161.592	0.383	0	50	ACAA	
COc1c(N)ccnc1C	95496199	BJQUFRZNXLGEGF-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
CC(=O)C1(C)COC1	95627673	QDRLIWDQZUUUGX-UHFFFAOYSA-N	114.144	0.612	0	50	ACAA	in-vitro
F[C@@H]1CCN(C2CNC2)C1	95743378	YFIAGLYBZPKKMO-ZCFIWIBFSA-N	144.193	0.002	0	50	ACAA	in-vitro
O=C1[C@H]2C=C[C@H]3C(=O)[C@@H]4C=C[C@@H]1[C@@H]4[C@H]23	104299473	BIRCTSWEBQJWAN-JQRWTQJCSA-N	186.210	0.989	0	50	ACAA	
CN1CC[C@H]2CNCC[C@H]21	117725896	APQINZAHFHXIRJ-JGVFFNPUSA-N	140.230	0.300	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@H]2C=C[C@H]1O2	143922204	OZONFNLDQRXRGI-DSYKOEDSSA-N	154.165	0.503	0	50	ACAA	
OCc1cccc2c1CNCC2	149289969	AHQDKYSHQFRJQO-UHFFFAOYSA-N	163.220	0.825	0	50	ACAA	
COC(=O)c1c(C)nc(=O)[nH]c1C	238322343	ZNCOGQITVSLMMO-UHFFFAOYSA-N	182.179	0.173	0	50	ACAA	
C[C@@]1(O)CCOC2(CCNCC2)C1	238495834	RQMXELCIEBMWEF-SECBINFHSA-N	185.267	0.670	0	50	ACAA	
CC[C@@H](N)[C@]1(O)CCCOC1	958527528	BRWJNEAYMPTWRM-SFYZADRCSA-N	159.229	0.265	0	50	ACAA	
N[C@H](C1CC1)[C@]1(O)CCCSC1	958528271	LXOWMFVKTZFXEH-BDAKNGLRSA-N	187.308	0.982	0	50	ACAA	
C=CC(=O)N1CC[C@@H](C)C[C@@H]1C(N)=O	1875366611	SZUJFSYYXJETGZ-HTQZYQBOSA-N	196.250	0.285	0	50	ACAA	
CC(=O)c1ccc(-n2cnnn2)cc1	114163	QRBRBXFYBWGBPP-UHFFFAOYSA-N	188.190	0.865	0	50	ACAA	in-vitro
N[C@@H]1CCCC[C@@H]1O	152726	PQMCFTMVQORYJC-RITPCOANSA-N	115.176	0.249	0	50	ACAA	in-vitro
Nc1c(C(=O)O)cccc1C(=O)O	153908	LDOMKUVUXZRECL-UHFFFAOYSA-N	181.147	0.665	0	50	ACAA	in-vitro
C[C@H](N)C(=O)c1ccco1	235784	RPHQQQUBGVAYGH-YFKPBYRVSA-N	139.154	0.810	0	50	ACAA	
CN(C)C(=O)N(C)C	391954	AVQQQNCBBIEMEU-UHFFFAOYSA-N	116.164	0.230	0	50	ACAA	in-vitro
Cc1[nH]c(=O)oc1C	1870614	XFHVEEHRWSWVGA-UHFFFAOYSA-N	113.116	0.585	0	50	ACAA	in-vitro
Nc1nnc(-c2ccccn2)o1	2383176	HXXADNULCQWUAF-UHFFFAOYSA-N	162.152	0.714	0	50	ACAA	in-vitro
NS(=O)(=O)c1ccc(S)nc1	14139528	UEQZJFFYNRNGPO-UHFFFAOYSA-N	190.249	0.018	0	50	ACAA	in-vitro
c1cncc([C@H]2CNCCO2)c1	15020731	PPUJWYHBVHJUKY-SECBINFHSA-N	164.208	0.743	0	50	ACAA	in-vitro
C[C@H](O)CNCc1nccs1	22861964	ZKYIAKPEKJZRFE-LURJTMIESA-N	172.253	0.614	0	50	ACAA	
Nc1noc2cnccc12	25924512	YDWPZZKCLZOZDR-UHFFFAOYSA-N	135.126	0.805	0	50	ACAA	
NC(=O)CCc1ccc2c(c1)OCO2	34407696	WCEYZMWVZAQEPJ-UHFFFAOYSA-N	193.202	0.833	0	50	ACAA	
Cn1nc(N)cc1Br	39434722	UJJBZKBDWUAWKA-UHFFFAOYSA-N	176.017	0.765	0	50	ACAA	in-vitro
NC[C@H]1CC[C@@H](C(=O)O)CC1	100071256	GYDJEQRTZSCIOI-LJGSYFOKSA-N	157.213	0.836	0	50	ACAA	biogenic,fda
NCC(=O)N1CCC(F)(F)CC1	212672042	ZAILTSQNHCUFAH-UHFFFAOYSA-N	178.182	0.203	0	50	ACAA	
C[C@H]1C[C@@H](CC(=O)O)CN1	220040266	KWMUNJBQKNUYKO-WDSKDSINSA-N	143.186	0.459	0	50	ACAA	
CC1(C)O[C@@H]2[C@@H](O1)[C@H]1C[C@H]2NC1=O	229787953	CSGIROCFQXHTKS-JWXFUTCRSA-N	183.207	0.025	0	50	ACAA	
O=S1(=O)[C@H]2CCC[C@H]1[C@H](O)CC2	230109512	UJHKHCFLDHUSLW-RNJXMRFFSA-N	190.264	0.477	0	50	ACAA	
COc1ccc(CO)nc1C	238396225	JPNWNRSSUBQVIY-UHFFFAOYSA-N	153.181	0.891	0	50	ACAA	
N[C@H]1COc2c(cccc2C(=O)O)C1	257821979	GGAAENLTMDRLAJ-SSDOTTSWSA-N	193.202	0.647	0	50	ACAA	
O=C(O)[C@@H]1CNC2(CCOCC2)C1	1772716959	ITWKMEOIZXRHQD-ZETCQYMHSA-N	185.223	0.230	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1CNC2	1775955871	PSDOFMRNUFWEEX-GJMOJQLCSA-N	169.224	0.707	0	50	ACAA	
On1nnc2cccnc21	396136	FPIRBHDGWMWJEP-UHFFFAOYSA-N	136.114	0.064	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@H](N)C1	403624	CMIBWIAICVBURI-ZETCQYMHSA-N	186.255	0.955	0	50	ACAA	in-vitro
NC[C@@H]1Cc2ccccc2O1	4200653	ASPSZCAHOMXPBE-QMMMGPOBSA-N	149.193	0.949	0	50	ACAA	in-vitro
CNc1nc(Cl)ncc1N	4243258	VDGJDQNGSRECJM-UHFFFAOYSA-N	158.592	0.754	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O	8575764	NIDNOXCRFUCAKQ-XZBKPIIZSA-N	182.175	0.594	0	50	ACAA	
Cc1nc2[nH]c(C)c(C)c(=O)n2n1	9189980	YNZCUSROEREQGV-UHFFFAOYSA-N	178.195	0.343	0	50	ACAA	in-vitro
COC(=O)C[C@H](N)C(F)(F)F	16159501	YOBIFUUUJYCCFN-VKHMYHEASA-N	171.118	0.439	0	50	ACAA	in-vitro
FC(F)CN1CCNCC1	22762947	JIARBLBYLGYCBZ-UHFFFAOYSA-N	150.172	0.157	0	50	ACAA	in-vitro
COc1ccc2c(c1)C(=O)NCCO2	32918918	JYJKFOYXMJBNJG-UHFFFAOYSA-N	193.202	0.817	0	50	ACAA	
CCOC(=O)c1ccc(CO)cn1	34078179	IFEFSAVXWIHYIT-UHFFFAOYSA-N	181.191	0.751	0	50	ACAA	
CCOC(=O)[C@H]1CCCN[C@H]1C	34119835	QRSUHEMVICBCFP-YUMQZZPRSA-N	171.240	0.938	0	50	ACAA	
CS(=O)(=O)c1cccc(C(N)=O)c1	36962568	JUXCNQXIDVEUAE-UHFFFAOYSA-N	199.231	0.189	0	50	ACAA	in-vitro
c1onc2c1CNCC2	40442549	YCFOXBVIHVHHJS-UHFFFAOYSA-N	124.143	0.320	0	50	ACAA	in-vitro
Cc1ncc(N)n1C[C@@H](C)O	100202649	VVFIBQVZLQFZSZ-RXMQYKEDSA-N	155.201	0.155	0	50	ACAA	in-vitro
COC[C@H](C)N[C@@H]1C=C[C@H](CO)C1	134810108	SRGUKMQOFLXJDX-LPEHRKFASA-N	185.267	0.548	0	50	ACAA	
O=C1CC[C@]2(CCNC2=O)C1	145737137	MNQURZMLONVAHN-QMMMGPOBSA-N	153.181	0.246	0	50	ACAA	
C[C@@H]1CNCC[C@@]1(C)O	159702784	HWLFFLCRXODCCY-RNFRBKRXSA-N	129.203	0.367	0	50	ACAA	
CN(C)[C@@H]1CC[C@@H]2CNC[C@H]21	167402760	DNBZMSWRBIYIPY-IWSPIJDZSA-N	154.257	0.546	0	50	ACAA	
CC[C@@](C)(CO)CN1CC[C@@H](O)C1	216252731	VLDARPZOBMMLOB-NXEZZACHSA-N	187.283	0.462	0	50	ACAA	in-vitro
CC(F)(F)[C@@H]1C[C@H]1N	219143183	OGYFQNGPKWEQHY-QWWZWVQMSA-N	121.130	0.989	0	50	ACAA	
CNC(=O)c1csc2cncn12	307635409	VEEXXFZDTHVQPC-UHFFFAOYSA-N	181.220	0.755	0	50	ACAA	
NCc1cnn2c1OCC1(CCC1)C2	521396054	OHZMXEWJDUQXPS-UHFFFAOYSA-N	193.250	0.905	0	50	ACAA	
N[C@@H]1CCS(=O)(=O)C2(CCC2)C1	675050590	BPBASQSDFUESOU-SSDOTTSWSA-N	189.280	0.445	0	50	ACAA	
O=C(CNc1ccccn1)N1CCC1	900007732	RYODBXHWAGBSRE-UHFFFAOYSA-N	191.234	0.726	0	50	ACAA	
CCC[C@@H](N)C1(O)CCOCC1	958528828	WBZUEGFWPNIVMQ-MRVPVSSYSA-N	173.256	0.655	0	50	ACAA	
CN1CC(=O)CCCC1=O	1857779755	IPARJUSIFNQTCQ-UHFFFAOYSA-N	141.170	0.198	0	50	ACAA	
O=CNc1cccc2nonc12	291834	WCKATVHXOABQQJ-UHFFFAOYSA-N	163.136	0.791	0	50	ACAA	
Cc1nc(C(=O)O)c[nH]1	1701248	DTUIYOVMTFYCBZ-UHFFFAOYSA-N	126.115	0.416	0	50	ACAA	in-vitro
OCCn1cc(Cl)cn1	4290901	NDSOARMOYKGJDO-UHFFFAOYSA-N	146.577	0.529	0	50	ACAA	in-vitro
Nc1ccccc1[C@@H](N)CCO	12648165	GFFPCBOESULXHQ-VIFPVBQESA-N	166.224	0.651	0	50	ACAA	in-vitro
CCC[C@@H]1COCCN1	19091139	ACDQSRFDVDVZRK-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	in-vitro
CNC1(COC)CC1	19092817	DAUXMNIXOMZOFC-UHFFFAOYSA-N	115.176	0.385	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@@H]1F	33961345	HZQKMZGKYVDMCT-GBXIJSLDSA-N	104.080	0.429	0	50	ACAA	in-vitro
COCCCN1CC[C@H](CN)C1	54956845	FURWGAXOMMXUJR-SECBINFHSA-N	172.272	0.304	0	50	ACAA	in-vitro
O=C(O)C(=O)Nc1ccccc1O	58839748	OKUXQJXAGGTFTM-UHFFFAOYSA-N	181.147	0.415	0	50	ACAA	
OC[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1CO	100002778	IGHHPVIMEQGKNE-XSPKLOCKSA-N	154.209	0.409	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC(F)(F)CN1	104679674	DXYRZTZHEAXGOK-YFKPBYRVSA-N	179.166	0.547	0	50	ACAA	
O=C(O)[C@H]1ON=C(c2ccccc2)O1	238663173	PWOPVELVXHDBAI-SECBINFHSA-N	193.158	0.806	0	50	ACAA	
O[C@@H]1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@H]2[C@H]1[C@H]3[C@@H]42	239562694	KSRRHRNTPWNNTN-ZQVOTPDZSA-N	148.205	0.735	0	50	ACAA	
Cn1nc(C(=O)O)cc1[C@H]1CCCO1	258019144	HWTXYSANGDKRDD-MRVPVSSYSA-N	196.206	0.970	0	50	ACAA	
Cn1cnc(CNCc2cnc[nH]2)c1	393658461	OZXCSBLHOMBSAD-UHFFFAOYSA-N	191.238	0.433	0	50	ACAA	
NC[C@]12CCCCN1CCC2	409433799	TXSRTEWKMAEDHK-SECBINFHSA-N	154.257	0.964	0	50	ACAA	
CCC[C@@H]1CNC(=O)[C@H](C(=O)O)C1	521400676	PCZOSYXMYCHIPZ-NKWVEPMBSA-N	185.223	0.623	0	50	ACAA	
Cc1nn(C)c(C)c1C(=O)O	158801	NOIOGQJFLIPRBI-UHFFFAOYSA-N	154.169	0.735	0	50	ACAA	in-vitro
C[C@@]1(O)CS[C@](C)(O)CS1	1720584	NHKIYYMFGJBOTK-WDSKDSINSA-N	180.294	0.883	0	50	ACAA	endogenous,in-man
CC(C)(C)OC(=O)NCCN	2556977	AOCSUUGBCMTKJH-UHFFFAOYSA-N	160.217	0.470	0	50	ACAA	in-vitro
CCOc1nc(C)nc(N)n1	2565694	WBYRNUWFQADAPF-UHFFFAOYSA-N	154.173	0.161	0	50	ACAA	in-vitro
CCCCO[C@H]1CCS(=O)(=O)C1	4582812	JCVVQHUBXPKCPC-QMMMGPOBSA-N	192.280	0.990	0	50	ACAA	in-vitro
CO[S@](=O)Nc1ccc[n+](C)c1	5377980	VSRRKAOEDFDBKD-GFCCVEGCSA-N	187.244	0.148	0	50	ACAA	
S=c1nc2ncccn2[nH]1	13117765	YAVWDJFVNOVTSX-UHFFFAOYSA-N	152.182	0.787	0	50	ACAA	in-vitro
COC(=O)c1cccnc1OC	14628838	MAHKNPZKAJMOLU-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
Nc1ccc2[nH]nc(O)c2c1	14983615	XAFHVHYSJZHBMY-UHFFFAOYSA-N	149.153	0.851	0	50	ACAA	in-vitro
Nc1ccc2cn[nH]c2n1	18543183	XOXOWZFVBMJORH-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
C[C@@]1(O)CCCNC1	19090464	LLDKGUNKYFJNPV-ZCFIWIBFSA-N	115.176	0.121	0	50	ACAA	in-vitro
c1coc([C@H]2CNCCN2)c1	19370455	LOKVZWIGUJYFLY-SSDOTTSWSA-N	152.197	0.514	0	50	ACAA	
Cc1cnc(N)c(C(=O)O)c1	26441149	ALUDNRSFBWZFSA-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
Nc1nnc(-c2cnccn2)o1	29865999	QQDRJXVMVLJNNN-UHFFFAOYSA-N	163.140	0.109	0	50	ACAA	in-vitro
Nc1ccncc1S	34215876	XLWSHDHXYQCBCK-UHFFFAOYSA-N	126.184	0.953	0	50	ACAA	in-vitro
COc1cccc2c1CNC2=O	38218591	ONNGVKRXGAJQKC-UHFFFAOYSA-N	163.176	0.939	0	50	ACAA	in-vitro
C[C@@H]1CN2CCC[C@H]2CN1	39078664	ZUILOGVUGKBLHW-SFYZADRCSA-N	140.230	0.443	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCNCC1	39088013	BFCUJOACQSXTBK-ZETCQYMHSA-N	157.213	0.549	0	50	ACAA	in-vitro
N[C@@H](CC1CCC1)C(=O)O	44138044	SRGOJUDAJKUDAZ-LURJTMIESA-N	143.186	0.589	0	50	ACAA	in-vitro
C1NC2CC1C2	64034384	HAHYXYKFMHJMIE-UHFFFAOYSA-N	83.134	0.368	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H](CN)CC1	100008432	NSIXHHAVJIMVTD-OCAPTIKFSA-N	171.240	0.925	0	50	ACAA	
COC(=O)C12CCC(N)(CC1)C2	108287976	SLVBGSLDDDRHKZ-UHFFFAOYSA-N	169.224	0.821	0	50	ACAA	in-vitro
CCNCc1c(CO)cnc(C)c1O	126152942	BTVHVZBTZNPPSV-UHFFFAOYSA-N	196.250	0.697	0	50	ACAA	
Cn1nccc1[C@@H]1C[C@H](N)CCO1	164795941	FSYSYUOZJAUBEU-APPZFPTMSA-N	181.239	0.599	0	50	ACAA	
CNC(=O)NCC[C@@H]1CCCN1C	213418002	CFIQSNSIYADIPR-QMMMGPOBSA-N	185.271	0.400	0	50	ACAA	
N[C@@H]1COC[C@@H]1C1CC1	213552979	FPKONFBEIRRWPM-RNFRBKRXSA-N	127.187	0.370	0	50	ACAA	
CO[C@@H]1[C@@H]2C[C@@H]3[C@@H]1NC[C@@H]3C2	225413377	TZOOLEYBBCCZBO-VCQFTWBDSA-N	153.225	0.629	0	50	ACAA	in-vitro
OC[C@@H]1CC2(CCCC2)CN1	258609627	VSXUEKKOQGVIRJ-QMMMGPOBSA-N	155.241	0.901	0	50	ACAA	
CN[C@@H]1CC[C@H]1OC	642857053	GUISHBOZPLPCMJ-PHDIDXHHSA-N	115.176	0.383	0	50	ACAA	
C=CC(=O)N(C)C1CCN(OC)CC1	691984063	AHPVVORJCWOTEJ-UHFFFAOYSA-N	198.266	0.657	0	50	ACAA	
Cc1ncn(O)c1C(=O)O	1775956142	VHAMRMDGPJEZGL-UHFFFAOYSA-N	142.114	0.127	0	50	ACAA	
CSc1cn(C)nc1C(=O)O	1857779615	OOPSHWMOOYXXDU-UHFFFAOYSA-N	172.209	0.840	0	50	ACAA	
NC[C@@H]1OCC[C@H]1C(F)(F)F	1857783332	DPEDQKKDYFNUSO-UHNVWZDZSA-N	169.146	0.913	0	50	ACAA	
CC(=O)[C@H]1CN(C)CC[C@@]1(C)O	195129	OOSYAXKYAOWSCZ-RKDXNWHRSA-N	171.240	0.278	0	50	ACAA	in-vitro
CC(C)(C)N1CC[C@H]1C(=O)O	413889	DGBAPZLVXNOENB-LURJTMIESA-N	157.213	0.944	0	50	ACAA	in-vitro
C[C@@H]1NCCS1	2014874	DQMLFUMEBNHPPB-SCSAIBSYSA-N	103.190	0.669	0	50	ACAA	endogenous,in-man
C1=NCCS1	5134375	CBDKQYKMCICBOF-UHFFFAOYSA-N	87.147	0.762	0	50	ACAA	
CN1C(=O)CCCC1=O	5965957	VUYOLIKWIVQHBC-UHFFFAOYSA-N	127.143	0.155	0	50	ACAA	
CC(=O)N1CCCCC1=O	16696735	UBDLJNPJCXUZGB-UHFFFAOYSA-N	141.170	0.545	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCCN1C(=O)C1CC1	19092616	GUNLOHPZEAYUID-MRVPVSSYSA-N	197.234	0.862	0	50	ACAA	in-vitro
c1cncc(CN2CCCNCC2)c1	22935994	MXQPXVVTZOHEKW-UHFFFAOYSA-N	191.278	0.877	0	50	ACAA	
O=C1CCC[C@@H]1CN1CCOCC1	25624793	YALDANVUGNKEOB-SECBINFHSA-N	183.251	0.688	0	50	ACAA	
FC(F)(F)[C@@H]1CNCCN1	30714945	YNEJOOCZWXGXDU-BYPYZUCNSA-N	154.135	0.110	0	50	ACAA	in-vitro
CC(=O)N(C)[C@@H]1CCCNC1	37653902	RRYLJOLAPLXTEM-MRVPVSSYSA-N	156.229	0.217	0	50	ACAA	
COCc1cc(C(=O)O)no1	39112979	ITLABBGKNGIQTG-UHFFFAOYSA-N	157.125	0.519	0	50	ACAA	
C1CNC2(C1)CCNCC2	44068825	BFAHRLVWYDSXIA-UHFFFAOYSA-N	140.230	0.492	0	50	ACAA	in-vitro
NC(=O)Cc1n[nH]c2ccc(O)cc12	86005552	LVPHFSNWHOCLEJ-UHFFFAOYSA-N	191.190	0.296	0	50	ACAA	
Cn1c(N)nnc1C(F)(F)F	97759050	JRLCOCIDNHEROZ-UHFFFAOYSA-N	166.106	0.416	0	50	ACAA	in-vitro
O=C1OCC[C@H]1C(=O)C(F)(F)F	100195407	UGCNKKXWKVWELR-VKHMYHEASA-N	182.097	0.681	0	50	ACAA	
N=C1N[C@H]2CC[C@H]1[C@H]1CC[C@H]2C(=N)N1	101042179	XSBGHGVOUUVVKG-KVFPUHGPSA-N	192.266	0.691	0	50	ACAA	
CCOC(=O)C[C@@H]1CCCCC(=O)N1	137584467	FEVCYLDALOQTBR-QMMMGPOBSA-N	199.250	0.998	0	50	ACAA	in-vitro
CC1(C)CC[C@@H](CS(N)(=O)=O)O1	165157989	XAJPINAOXMZLRZ-LURJTMIESA-N	193.268	0.233	0	50	ACAA	
CCOC(=O)c1cnnnc1	219251382	IDFQWXAFNYDVPG-UHFFFAOYSA-N	153.141	0.048	0	50	ACAA	
OC[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@@H]32)[C@H]1CO	245228072	BBCVWBYIGLSLER-KTWSDMTRSA-N	192.258	0.821	0	50	ACAA	
C=C=CCNC(=O)c1nnc(C)s1	585109984	BMRBNHGQVILXEI-UHFFFAOYSA-N	195.247	0.917	0	50	ACAA	
C=CC(=O)N[C@H](c1ncon1)C1CC1	1776004341	JNFWWVXSPDCTKY-QMMMGPOBSA-N	193.206	0.823	0	50	ACAA	
C=CC(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21	1776004537	LUIQLOBXHBGKIS-QXFUBDJGSA-N	181.235	0.544	0	50	ACAA	
CC(=S)N(C)C	1702289	LKNQXZAHNDFIQY-UHFFFAOYSA-N	103.190	0.895	0	50	ACAA	
N[C@@H]1CC[C@@H](C(=O)O)C1	4202465	MLLSSTJTARJLHK-RFZPGFLSSA-N	129.159	0.198	0	50	ACAA	in-vitro
O=C(O)C[C@H]1CCOC1	4203849	JSWKBJIKVSXWDJ-RXMQYKEDSA-N	130.143	0.498	0	50	ACAA	in-vitro
C[C@H](N)C(C)(C)O	5641336	OVKDLPZRDQTOJW-BYPYZUCNSA-N	103.165	0.105	0	50	ACAA	in-vitro
C[C@H]1CN(CCN)C[C@H](C)O1	19230036	GLOJLKCUVTZRFO-YUMQZZPRSA-N	158.245	0.054	0	50	ACAA	in-vitro
COc1ccc(C(=N)NO)cn1	19436115	JRJCFYLVBRPFCH-UHFFFAOYSA-N	167.168	0.394	0	50	ACAA	in-vitro
COC(=O)[C@H](N)Cc1ccc(O)cc1	19798342	MWZPENIJLUWBSY-SECBINFHSA-N	195.218	0.435	0	50	ACAA	in-vitro
O=Cc1cccc(CO)n1	20441924	USGRADVWEOYHGX-UHFFFAOYSA-N	137.138	0.386	0	50	ACAA	in-vitro
NCC[C@@H]1CCCOC1	33414695	XKNKOCGKABTGEP-ZETCQYMHSA-N	129.203	0.762	0	50	ACAA	in-vitro
O=C(O)c1nc2cccnc2[nH]1	44667957	BIQRPLMAKJWHIH-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
O=C1Cc2cc(F)cnc2N1	44712681	LXKVLRLIJKXICE-UHFFFAOYSA-N	152.128	0.715	0	50	ACAA	in-vitro
NC1CC2(C1)CC(O)C2	95743416	JQGJXMXVZNOHOQ-UHFFFAOYSA-N	127.187	0.249	0	50	ACAA	
C1CC1CN1C[C@@H]2C[C@@H]1CN2	100211116	ZNBFKYWIFWTWEI-DTWKUNHWSA-N	152.241	0.443	0	50	ACAA	
Cc1nc2nc(N)nn2c(O)c1C	103534053	IGPPRIPYOOLCMT-UHFFFAOYSA-N	179.183	0.029	0	50	ACAA	
CCC[C@@]1(C2CC2)NC(=O)NC1=O	170639661	QBFTZOOEXILROK-VIFPVBQESA-N	182.223	0.775	0	50	ACAA	in-vitro
CCO[C@@H]1OC(=O)[C@@H](C)S1	196238939	QJUIPGBPPKNOID-INEUFUBQSA-N	162.210	0.985	0	50	ACAA	
C[C@@H]1NCC[C@@H]1N1CCOCC1	205361832	ZEIFKQPBVWHIHZ-IUCAKERBSA-N	170.256	0.069	0	50	ACAA	
C1CC2(CCN1)N=N2	224904047	DRYAADGKVSVPOP-UHFFFAOYSA-N	111.148	0.532	0	50	ACAA	in-vitro
COC[C@@H]1CNC[C@H]1c1cnn(C)c1	307009878	IWRQPAYJOAVNLV-UWVGGRQHSA-N	195.266	0.370	0	50	ACAA	
C[B-](C)(C)c1cn[nH]c1	584907830	KGGPMTCRTAXINU-UHFFFAOYSA-N	122.988	0.955	0	50	ACAA	
Nc1cn(CC(F)F)cn1	685951048	DPOWTYXBFLCPLU-UHFFFAOYSA-N	147.128	0.730	0	50	ACAA	
CNC(=O)Cc1ccc(C(=O)O)cc1	1250111672	YPRZYKHZGFQSPK-UHFFFAOYSA-N	193.202	0.673	0	50	ACAA	
N[C@H](Cc1ccc(O)cc1)C(=O)O	2234	OUYCCCASQSFEME-MRVPVSSYSA-N	181.191	0.347	0	50	ACAA	endogenous,in-vivo
CN1CCCN(C)C1=O	157131	GUVUOGQBMYCBQP-UHFFFAOYSA-N	128.175	0.374	0	50	ACAA	in-vitro
NCC1CCC(CN)CC1	394530	OXIKYYJDTWKERT-UHFFFAOYSA-N	142.246	0.710	0	50	ACAA	in-vitro
Clc1cncc(N2CCNCC2)n1	1571800	CJAWPFJGFFNXQI-UHFFFAOYSA-N	198.657	0.540	0	50	ACAA	investigational
COC(=O)C/C=C/CC(=O)OC	1756691	CPSQPCGPYWRIPB-ONEGZZNKSA-N	172.180	0.669	0	50	ACAA	
O=C(O)c1ccn(C(F)F)n1	2521251	IUAGBSGAPCSVAE-UHFFFAOYSA-N	162.095	0.976	0	50	ACAA	in-vitro
CCOC(=O)Cn1nccc1C	2534329	XXVYOOLZCVTNRZ-UHFFFAOYSA-N	168.196	0.755	0	50	ACAA	in-vitro
CNCCc1ccncc1	2558620	QZBUGNURVLWJPK-UHFFFAOYSA-N	136.198	0.844	0	50	ACAA	in-vitro
O=C1C=CCCN1	13480243	OXRRHYRRQWIHIV-UHFFFAOYSA-N	97.117	0.063	0	50	ACAA	biogenic,in-vitro
N[C@H]1CCCN(C(=O)c2ccco2)C1	20479542	ZWCSFKGMAJEDCW-QMMMGPOBSA-N	194.234	0.843	0	50	ACAA	in-vitro
NCc1cccc2c1OCO2	32629439	WOSCKVGRNOPBKO-UHFFFAOYSA-N	151.165	0.874	0	50	ACAA	in-vitro
C1CNCCC2(C1)OCCO2	39325830	FBZXTZIKSOUPGL-UHFFFAOYSA-N	157.213	0.503	0	50	ACAA	in-vitro
Cc1nn(C)nc1Br	51943310	FFQGJCDYFLYVPU-UHFFFAOYSA-N	176.017	0.886	0	50	ACAA	in-vitro
Cc1ccn2c(=O)c(N)cnc2c1	65336795	OGICTPKCAVTBMY-UHFFFAOYSA-N	175.191	0.585	0	50	ACAA	in-vitro
CC(C)n1ccnn1	90770494	BSGWGQQMKGFUPS-UHFFFAOYSA-N	111.148	0.859	0	50	ACAA	
CC(=O)Nc1cc(C=O)ccn1	138643627	CVKTVLVHILBSMO-UHFFFAOYSA-N	164.164	0.853	0	50	ACAA	
COC(=O)c1cccc(CO)c1OC	166918335	DBBFHNRYVKEIMT-UHFFFAOYSA-N	196.202	0.974	0	50	ACAA	
O=S1(=O)C[C@@H](c2ccccc2)CN1	196864792	CAGITIWEIXFGFH-VIFPVBQESA-N	197.259	0.703	0	50	ACAA	in-vitro
N[C@@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	250624989	BBLGFSOKWOCPFL-VWDOSNQTSA-N	127.187	0.105	0	50	ACAA	in-vitro
C=CC(=O)N1CC[C@@H](O)C12CCC2	1875368043	LDHHRMZZVNAESY-MRVPVSSYSA-N	181.235	0.688	0	50	ACAA	
NC(=O)c1ccccc1F	39562	KGGHWIKBOIQEAJ-UHFFFAOYSA-N	139.129	0.925	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CSCC1=O	160859	LEAKUJFYXNILRB-SCSAIBSYSA-N	160.194	0.092	0	50	ACAA	in-vitro
O=C(O)Cn1nnc2ccccc21	286042	QOXXZTPKJWPIDK-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	in-vitro
Nc1ccncc1C(=O)O	333065	IASBMUIXBJNMDW-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
CC1=C(C)CS(=O)(=O)C1	402092	DHOANNNWUWPODE-UHFFFAOYSA-N	146.211	0.751	0	50	ACAA	in-vitro
O=C1COC2(CCNCC2)C1	13741159	HQTYIRUSJRQGBS-UHFFFAOYSA-N	155.197	0.098	0	50	ACAA	in-vitro
NC[C@@H]1CCCN(c2ncccn2)C1	14808559	DVRGIRPTOHSFCO-VIFPVBQESA-N	192.266	0.652	0	50	ACAA	in-vitro
NC(=O)CCNC1CCCCC1	19736916	PQCXYSAZMNHCSS-UHFFFAOYSA-N	170.256	0.784	0	50	ACAA	in-vitro
Cc1noc([C@@H](C)N)n1	20439890	VZKFDBDBHDMKHK-GSVOUGTGSA-N	127.147	0.398	0	50	ACAA	in-vitro
Cc1ccc([S@@](N)=O)cc1	32179039	YNJDSRPIGAUCEE-SNVBAGLBSA-N	155.222	0.976	0	50	ACAA	
CCN[C@H](C)CC(=O)OCC	34925143	BFRMCOWFDUQFMA-SSDOTTSWSA-N	159.229	0.938	0	50	ACAA	in-vitro
CN[C@@H]1CCCC[C@H]1NC	89220030	JRHPOFJADXHYBR-HTQZYQBOSA-N	142.246	0.736	0	50	ACAA	in-vitro
N=C(N)Cl	100007669	RYTLGWCJESCDMY-UHFFFAOYSA-N	78.502	0.119	0	50	ACAA	in-vitro
C1CN[C@H]2C[C@@H]2C1	100646395	RMLNAEPKTRCSRH-WDSKDSINSA-N	97.161	0.758	0	50	ACAA	in-vitro
C[C@H](O)CCN(C)CCC(C)(C)O	129523433	KSAAUNIBBSNBKI-VIFPVBQESA-N	189.299	0.850	0	50	ACAA	
N[C@@H]([C@@H]1CCCNC1)C(F)(F)F	238621476	DLALBAQYIUEZAQ-RITPCOANSA-N	182.189	0.876	0	50	ACAA	
NC[C@H]1CC[C@H](C2CC2)O1	306500443	YCGCLTUHAOEULF-HTQZYQBOSA-N	141.214	0.903	0	50	ACAA	
C=CC(=O)N1CC(n2cccn2)C1	707271244	PTENPXRKKFVMJY-UHFFFAOYSA-N	177.207	0.452	0	50	ACAA	
O=C(O)C[C@@H]1CCNC12CCC2	1857779931	APPOOWCEZSZQFJ-ZETCQYMHSA-N	169.224	0.993	0	50	ACAA	
NC(=S)c1ccco1	159594	OUZNHXMJEBIDSZ-UHFFFAOYSA-N	127.168	0.914	0	50	ACAA	in-vitro
Nc1cccc2n[nH]nc12	372332	ZDWPBMJZDNXTPG-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCS1	900767	MZOYMQRKTJRHGJ-BYPYZUCNSA-N	132.184	0.967	0	50	ACAA	in-vitro
Cc1ncc(C(=O)O)c(C(=O)O)c1O	902118	LVJJEIJOKPHQOU-UHFFFAOYSA-N	197.146	0.492	0	50	ACAA	endogenous,in-man
O=S(=O)(O)c1cccs1	1690230	BSXLLFUSNQCWJP-UHFFFAOYSA-N	164.207	0.995	0	50	ACAA	
Nc1nc(C(=O)O)cs1	4202305	FCLDUALXSYSMFB-UHFFFAOYSA-N	144.155	0.424	0	50	ACAA	in-vitro
Fc1ccc(F)nn1	6093471	RVECZHFENFMRHJ-UHFFFAOYSA-N	116.070	0.755	0	50	ACAA	in-vitro
COCCN1CCC[C@@H](C(=O)O)C1	16941837	KNIRSSPGCMVUBY-MRVPVSSYSA-N	187.239	0.429	0	50	ACAA	
CCN1CCCC[C@H]1C(=O)O	19087807	YTPIYJQYZRVUHW-ZETCQYMHSA-N	157.213	0.945	0	50	ACAA	in-vitro
COC(=O)C1CCN(C)CC1	33721132	KYAOKPRJTMFBTQ-UHFFFAOYSA-N	157.213	0.501	0	50	ACAA	in-vitro
CC(C)NC(=O)NCCCN	35287528	OSYAUENHDLDILG-UHFFFAOYSA-N	159.233	0.043	0	50	ACAA	in-vitro
Cc1c(N)ncn1C	39118338	GAPIQVRJFKCEQQ-UHFFFAOYSA-N	111.148	0.311	0	50	ACAA	in-vitro
Cc1cc(O)n2nccc2n1	100071501	CSVSURSIOXXMGL-UHFFFAOYSA-N	149.153	0.743	0	50	ACAA	in-vitro
C[C@@H]1CC[C@@H](O)[C@H]1O	113652555	KANFKJUPLALTDB-PBXRRBTRSA-N	116.160	0.138	0	50	ACAA	
CCCOc1nccnc1N	230672354	FZVHDWASRWQFIK-UHFFFAOYSA-N	153.185	0.848	0	50	ACAA	
N[C@H]1C[C@@H](c2ncc[nH]2)C1	1536220658	XLBMVNLMNOJUHU-OLQVQODUSA-N	137.186	0.614	0	50	ACAA	
C[C@@H]1Oc2ccncc2NC1=O	1857781088	KCTZTNWUXHRXFG-YFKPBYRVSA-N	164.164	0.801	0	50	ACAA	
N[C@H]1CC2(CCC2)[C@@H]1O	1857783133	SRPWFDSZEDKCPO-NTSWFWBYSA-N	127.187	0.249	0	50	ACAA	
N[C@H]1CCNC2(CC2)C1	1857783936	RFCILLRXBLXBOT-LURJTMIESA-N	126.203	0.230	0	50	ACAA	
Nc1nc(N)c2ccccc2n1	156374	XELRMPRLCPFTBH-UHFFFAOYSA-N	160.180	0.794	0	50	ACAA	in-vitro
O=C(O)C1(C(=O)O)CCC1	404340	CCQPAEQGAVNNIA-UHFFFAOYSA-N	144.126	0.326	0	50	ACAA	investigational
CC(C)C(=O)N1CCNCC1	2540618	JPULDXYXDMNTNT-UHFFFAOYSA-N	156.229	0.074	0	50	ACAA	in-vitro
c1nnco1	5048701	FKASFBLJDCHBNZ-UHFFFAOYSA-N	70.051	0.070	0	50	ACAA	in-vitro
CNC(=O)c1cc(N)ccc1OC	20155989	CMVQJCATQGDCJW-UHFFFAOYSA-N	180.207	0.637	0	50	ACAA	in-vitro
CNC[C@@H](O)Cc1ccccc1	33851969	QKDPDTZVDBRIFG-JTQLQIEISA-N	165.236	0.809	0	50	ACAA	in-vitro
COc1ccc(CO)c(N)c1	39089235	AIRVVOQVTLZCFV-UHFFFAOYSA-N	153.181	0.770	0	50	ACAA	in-vitro
COc1cccc(N)c1O	39338475	QDXORTKZTNOXOP-UHFFFAOYSA-N	139.154	0.983	0	50	ACAA	in-vitro
Cc1c[nH]nc1[C@@H]1CNCCO1	82402493	OQZKZFAZBPHFOE-ZETCQYMHSA-N	167.212	0.379	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C(=O)CC(=O)C[C@H]1C	101052819	TZJGKEPNZDAOES-HZGVNTEJSA-N	198.218	0.734	0	50	ACAA	
Nc1nccc2nccn12	113743352	DQSRDCXTESGYKR-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	
C[Si]1(C)CNC(=O)c2ccccc21	196241707	VCEKLOSJVFDIGK-UHFFFAOYSA-N	191.306	0.885	0	50	ACAA	
CCOC(=O)c1coc(NC)n1	228293367	GPOKTGJSNZQSSA-UHFFFAOYSA-N	170.168	0.893	0	50	ACAA	
Cn1ccnc1[C@H]1NC(=O)C1(C)C	238850645	CGYLDXQRVBHUFT-ZCFIWIBFSA-N	179.223	0.617	0	50	ACAA	
Cc1cc(N)c(N(C)C)nn1	306588931	WFWPTIHJTVIRCZ-UHFFFAOYSA-N	152.201	0.433	0	50	ACAA	
NC[C@@H]1CC2(CCC2)CO1	536959083	XBNRVYDQDZEGRM-ZETCQYMHSA-N	141.214	0.904	0	50	ACAA	
CCC(CC)[C@@H](N)C1(O)COC1	958528323	MRVFPVPCNKZPCD-MRVPVSSYSA-N	173.256	0.511	0	50	ACAA	
O=C(O)[C@H]1C[C@](O)(C2CCNCC2)C1	1775954865	QNXASAIIVRNBHA-WKFQBHICSA-N	199.250	0.212	0	50	ACAA	
C/C=C/C(=O)N1CCn2nncc2C1	1775988884	NWIVWSLWTMJBOE-NSCUHMNNSA-N	192.222	0.196	0	50	ACAA	
CN[C@@H]1CCc2c[nH]nc2C1	2325799004	NLSADDNBPRLSIA-SSDOTTSWSA-N	151.213	0.486	0	50	ACAA	
O=C(O)c1nnc(-n2cccc2)[nH]1	2534183	XIKZTCXYFVSBJT-UHFFFAOYSA-N	178.151	0.294	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC[C@@H](O)C1	2581346	XWWQLKYMTLWXKN-RFZPGFLSSA-N	130.143	0.232	0	50	ACAA	in-vitro
COC(=O)N[C@H](O)C(=O)c1ccco1	2688662	WUSCHTAIJPBBNA-SSDOTTSWSA-N	199.162	0.137	0	50	ACAA	
C[C@@H]1CCNC1=O	5226936	AOCWQPKHSMJWPL-SCSAIBSYSA-N	99.133	0.142	0	50	ACAA	
CCc1cc(N)no1	5341526	INRPZCXQEPGTQB-UHFFFAOYSA-N	112.132	0.819	0	50	ACAA	in-vitro
C[C@@H]1CCCOC1=O	6030878	SPEHEHYVDRYEDX-RXMQYKEDSA-N	114.144	0.960	0	50	ACAA	in-vitro
O=c1cc[nH]cc1O	13521874	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	111.100	0.081	0	50	ACAA	in-vitro
CC1CCN(CC(N)=O)CC1	16957702	ZYKORLGCTVRVOY-UHFFFAOYSA-N	156.229	0.204	0	50	ACAA	
Cc1nc(C=O)n(C)c1C	20445492	RTPPLWUJHUAFLS-UHFFFAOYSA-N	138.170	0.849	0	50	ACAA	in-vitro
O=c1[nH]c2c([nH]1)CCCCC2	34425606	LPDVMKGSVXYVQR-UHFFFAOYSA-N	152.197	0.972	0	50	ACAA	
COC(=O)CCc1cc(OC)no1	34926212	HHLDOLOHISCNGM-UHFFFAOYSA-N	185.179	0.789	0	50	ACAA	
CCOC(=O)c1cc2c([nH]1)CCNC2	40448912	DLTWHLZZIAFDGB-UHFFFAOYSA-N	194.234	0.837	0	50	ACAA	
COC(=O)[C@@H](N)Cc1ccsc1	44326958	LOQJOEVPJCMGKJ-ZETCQYMHSA-N	185.248	0.791	0	50	ACAA	
O=c1[nH]cnc2occc12	45787198	GBRNPUKAAYSNOS-UHFFFAOYSA-N	136.110	0.516	0	50	ACAA	in-vitro
C[C@H]1CC(CO)C[C@H](C)N1	72206924	DEAMSLZUEGXIFC-BQBZGAKWSA-N	143.230	0.755	0	50	ACAA	
CN1C[C@H]2CCCN[C@H]2C1	72266793	ACSQOHDWJKTBRH-SFYZADRCSA-N	140.230	0.300	0	50	ACAA	
OCc1cc(Cl)ncn1	91691824	BODRLAXXPQWIQM-UHFFFAOYSA-N	144.561	0.622	0	50	ACAA	in-vitro
COC(=O)CCc1nnc(S)[nH]1	95479922	RCROTTKUXFXPMB-UHFFFAOYSA-N	187.224	0.199	0	50	ACAA	
O=c1ccnc2cc[nH]n12	100010781	BUEFDJQUUGMUJO-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	
N[C@@H]1C[C@H]2C[C@H]1C[C@H]2O	100134669	VUTVKXUAPAJONV-BDVNFPICSA-N	127.187	0.105	0	50	ACAA	in-vitro
C[C@@H]1C[C@H](O)CC[C@H]1O	101365627	LYZMKCWNBRTLTJ-FSDSQADBSA-N	130.187	0.528	0	50	ACAA	
O=C1CC2(CCCCC2)NN1	147223954	NNFXHNCYQVSTPV-UHFFFAOYSA-N	154.213	0.714	0	50	ACAA	
CCOC(=O)c1ncc(F)cn1	238283030	BPWXTQJDIBVTSK-UHFFFAOYSA-N	170.143	0.792	0	50	ACAA	
O=C(N1CCC=C(F)C1)C1(O)CCC1	336505168	ZCXBLBVFHBLCPG-UHFFFAOYSA-N	199.225	0.987	0	50	ACAA	
C=CC(=O)NCc1cccnc1O	714978687	OAQPPSKXCOVYTQ-UHFFFAOYSA-N	178.191	0.589	0	50	ACAA	
C[C@@H]1CCC2(CNC2)CO1	1857782250	YMRXYHKEUKYQIA-SSDOTTSWSA-N	141.214	0.775	0	50	ACAA	
c1cc[n+](C[n+]2ccccc2)cc1	40373	JOICOUCDZBPSHL-UHFFFAOYSA-N	172.231	0.767	0	50	ACAA	
Nc1nc(N)c2cccc(F)c2n1	1023825	OMZWXLZTWRYIJS-UHFFFAOYSA-N	178.170	0.933	0	50	ACAA	in-vitro
CCOC(=O)c1ccn(C)n1	2534332	QSICLAHSIQPDMB-UHFFFAOYSA-N	154.169	0.597	0	50	ACAA	in-vitro
CCN(CC)CCC(N)=O	3098224	KTUOJDXAHZOFCA-UHFFFAOYSA-N	144.218	0.204	0	50	ACAA	
CC1(C)OC[C@@H](CN)O1	4978347	HXOYWCSTHVTLOW-RXMQYKEDSA-N	131.175	0.097	0	50	ACAA	in-vitro
OCCCC1CCNCC1	5190613	DBIMLJDSPUCGGY-UHFFFAOYSA-N	143.230	0.759	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(=O)[nH]c1	12958611	YYNSXKLGLKOLQZ-UHFFFAOYSA-N	167.164	0.552	0	50	ACAA	in-vitro
CC[S@@](=O)CCC(=O)O	19092428	JINZVIZTKIBBOB-VIFPVBQESA-N	150.199	0.230	0	50	ACAA	in-vitro
COc1cccc(N)n1	19736831	DEUALFRBMNMGDS-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
COCCNC(=O)c1coc(C)n1	22606283	RNUODZZDDJHPFV-UHFFFAOYSA-N	184.195	0.359	0	50	ACAA	
CC(=O)c1cncnc1	26899027	COTYNDRSENVEFI-UHFFFAOYSA-N	122.127	0.679	0	50	ACAA	in-vitro
c1cnc(-c2ncc[nH]2)cn1	37974140	KBXRNBDAFWDLKI-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	in-vitro
Cn1c(=O)[nH]c2ccc(Cl)nc21	40434635	UZWLAZJZNOJQAJ-UHFFFAOYSA-N	183.598	0.915	0	50	ACAA	in-vitro
COC(=O)[C@H](N)Cc1cscn1	44328264	CTDKXYLLGISAHX-ZCFIWIBFSA-N	186.236	0.186	0	50	ACAA	
Nc1cc(C(=O)O)nc(C(=O)O)c1	66327981	IHEBMGYEECNNJH-UHFFFAOYSA-N	182.135	0.060	0	50	ACAA	
CO[C@H](C)C[C@H](C)O	78675992	GXVDVJQTXFTVMP-NTSWFWBYSA-N	118.176	0.792	0	50	ACAA	in-vitro
C[C@H]1CCOCN1	166190296	DERHCVDZYDOLNE-YFKPBYRVSA-N	101.149	0.342	0	50	ACAA	
C[C@H](O)c1ncc(C(=O)O)s1	170687936	YIVPVTFGZULOPO-VKHMYHEASA-N	173.193	0.895	0	50	ACAA	
C[C@@H]1OCC[C@]12CNC[C@@H](C)O2	216612037	VQSCMTULQXPQSY-VGMNWLOBSA-N	171.240	0.542	0	50	ACAA	in-vitro
COC1(OC)CC[C@H]1CO	219730021	HZXZEZWEJQIBOW-LURJTMIESA-N	146.186	0.378	0	50	ACAA	
CC(F)(F)C1CNC1	257875321	ZBGCOQFHTOFOFO-UHFFFAOYSA-N	121.130	0.861	0	50	ACAA	
COCCOC[C@H](N)C(F)(F)F	379318699	MJTVGODLIZMVQQ-YFKPBYRVSA-N	187.161	0.539	0	50	ACAA	
C[C@@]1(C(F)F)COCCN1	575576319	RKIRNHQOBVKQJN-LURJTMIESA-N	151.156	0.630	0	50	ACAA	
C[C@@H]1CC[C@@H](C)[C@H](C(=O)O)N1	669385171	GOCVBMFWETZPKW-FSDSQADBSA-N	157.213	0.848	0	50	ACAA	
C1Cc2[nH]nc(C3CNC3)c2CO1	725343576	XWBFFMWWVCENHS-UHFFFAOYSA-N	179.223	0.169	0	50	ACAA	
CCOC(=O)[C@@H]1CC[C@H](C)N1	14593207	SIHWTRLYXYEMIA-BQBZGAKWSA-N	157.213	0.690	0	50	ACAA	
CCOC(=O)[C@H]1CN(C)CCC1=O	19938814	XZTPUNHHNWXMLJ-ZETCQYMHSA-N	185.223	0.070	0	50	ACAA	in-vitro
Nc1cc(F)c[nH]c1=O	40448530	ZNMZQYAQKSDACX-UHFFFAOYSA-N	128.106	0.096	0	50	ACAA	
Clc1nccn2ncnc12	66322810	VZMFNXVRYOJRMK-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	
CC1(O)CN(C(=O)OC(C)(C)C)C1	72294354	DBJZEDYSQQXOOF-UHFFFAOYSA-N	187.239	0.988	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](N)[C@H]2C1	103536567	UWWZMHWHRBGMIT-RNLVFQAGSA-N	198.266	0.810	0	50	ACAA	
O=C1C[C@@H](Cc2ccncc2)C(=O)N1	112557394	NMOPMNNOMHSQAU-MRVPVSSYSA-N	190.202	0.287	0	50	ACAA	
CCOC(=O)C(C)(C)C(N)=S	114281104	PLIOXFQOVSRRLF-UHFFFAOYSA-N	175.253	0.862	0	50	ACAA	
Nc1cnc(Cl)nc1C(=O)O	144544129	YFZBEXPQXKNNGJ-UHFFFAOYSA-N	173.559	0.410	0	50	ACAA	
Nc1cc(CO)cc(-n2cncn2)c1	144976364	UETIIBMXFIOEOA-UHFFFAOYSA-N	190.206	0.342	0	50	ACAA	in-vitro
CC1(C)CNC[C@H]1CO	198774377	RNLYNQCOUUKVGM-LURJTMIESA-N	129.203	0.224	0	50	ACAA	
NCC1CN(C2CC2)C1	215767699	AAVXZXPGZBIBLS-UHFFFAOYSA-N	126.203	0.039	0	50	ACAA	
OB1OCc2ccc(Cl)cc21	218979107	YXYTZNCLZVURRW-UHFFFAOYSA-N	168.388	0.558	0	50	ACAA	
O=C1CC[C@H]([C@H]2CCCO2)N1	258455024	GMDADVUCDQBYEZ-RNFRBKRXSA-N	155.197	0.444	0	50	ACAA	
CC[C@H](N)C1(O)CCC1	584600738	ZXJZTIHWXYPGTE-LURJTMIESA-N	129.203	0.639	0	50	ACAA	
CCN1C[C@@H](NC(C)=O)C(C)(C)C1	722282718	AKZSRJYOESEXIQ-SECBINFHSA-N	184.283	0.853	0	50	ACAA	
CC1(C)C[C@@](C)(CO)CN1	1857783108	QNAMZYYRIXMUNK-MRVPVSSYSA-N	143.230	0.757	0	50	ACAA	
Cc1cc(C(=O)O)no1	158679	BNMPIJWVMVNSRD-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
CCOCC(=O)OCC	1736014	CKSRFHWWBKRUKA-UHFFFAOYSA-N	132.159	0.586	0	50	ACAA	
N[C@@H](CC(=O)O)Cc1ccc(O)cc1	2504864	VUNPIAMEJXBAFP-MRVPVSSYSA-N	195.218	0.737	0	50	ACAA	
Nc1cccnc1C=O	4352694	QNJCRBZVUFRESB-UHFFFAOYSA-N	122.127	0.476	0	50	ACAA	in-vitro
CC(C)(C)N	4789979	YBRBMKDOPFTVDT-UHFFFAOYSA-N	73.139	0.744	0	50	ACAA	in-vitro
Oc1nc(-c2cccnc2)no1	6536523	XSSFIDOWUWMEBD-UHFFFAOYSA-N	163.136	0.837	0	50	ACAA	in-vitro
O=C(O)c1ncncc1Cl	11804329	AXGQUUGCTSWSMC-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)[C@@H]1COCCO1	12383399	RNUUDXKPUOWEGZ-RQJHMYQMSA-N	174.196	0.513	0	50	ACAA	
COc1ccccc1[C@H](N)CO	12404646	XOHKELIJPISIBB-MRVPVSSYSA-N	167.208	0.687	0	50	ACAA	in-vitro
CC(=O)N[C@H](CC1CC1)C(=O)O	16696742	ZVTFPQYGJPTFQH-SSDOTTSWSA-N	171.196	0.376	0	50	ACAA	in-vitro
CC[C@@]12OCCN1C[C@@H](C)O2	19864948	MZPHFONHVUPESF-SFYZADRCSA-N	157.213	0.801	0	50	ACAA	
O=C(O)C[C@@H]1CCCOC1	26461272	FXLVHFGMKHRPIU-LURJTMIESA-N	144.170	0.888	0	50	ACAA	in-vitro
O=C(O)[C@H]1CN1Cc1ccccc1	35882100	XUBLCYDJFIPOPZ-BFHBGLAWSA-N	177.203	0.955	0	50	ACAA	
CC(=O)OC1COC(C)(C)OC1	43199151	LYJIAUJELOKDNG-UHFFFAOYSA-N	174.196	0.701	0	50	ACAA	
O=C1CCCC[C@@H](CO)N1	68575400	UYKSPIRIZXLWTM-LURJTMIESA-N	143.186	0.038	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)[C@H]1CCCCO1	116673928	WYDIVKOQOYFTFT-HTQZYQBOSA-N	187.239	0.446	0	50	ACAA	
CC1(C)C[C@H](N)CC[C@H]1O	116748649	WZDISXGBYPFZIO-RNFRBKRXSA-N	143.230	0.885	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@]1(C)OC	575462928	OIQYKTBGWPHRHQ-SVRRBLITSA-N	155.197	0.466	0	50	ACAA	
NCC12CCC(CO)(CC1)OC2	1772717044	PSGUGXRSYIUWDV-UHFFFAOYSA-N	171.240	0.267	0	50	ACAA	
OC[C@H](O)COCc1ccccc1	396105	LWCIBYRXSHRIAP-JTQLQIEISA-N	182.219	0.556	0	50	ACAA	in-vitro
COC(=O)[C@H]1[C@H](O)C[C@@H]2CC[C@H]1N2C	1698750	QIQNNBXHAYSQRY-JQCXWYLXSA-N	199.250	0.003	0	50	ACAA	in-vitro
C[C@@H](CCCC(C)(C)O)NCCO	1814626	HXHKBWXEXDBQRY-VIFPVBQESA-N	189.299	0.898	0	50	ACAA	
CC(C)C[C@]1(C)NC(=O)NC1=O	2168278	PGCSVDXEADVLRG-QMMMGPOBSA-N	170.212	0.631	0	50	ACAA	in-vitro
CC(C)N(CCCN)N(O)N=O	3870900	WEHZRCACNLQADC-UHFFFAOYSA-N	176.220	0.333	0	50	ACAA	in-vitro
CCOC(=O)C(=O)N1CCCC1	5592085	BVDJTOBVOOGSIJ-UHFFFAOYSA-N	171.196	0.172	0	50	ACAA	
COc1ccc(OC)c([C@H](N)CO)c1	12404598	ZEXUYASSODBCDB-SECBINFHSA-N	197.234	0.696	0	50	ACAA	
Nc1nnc(S)s1	16382868	GDGIVSREGUOIJZ-UHFFFAOYSA-N	133.201	0.409	0	50	ACAA	investigational
CC[C@]1(O)CCCNC1	19090474	NLVBTAUKMSPTEZ-ZETCQYMHSA-N	129.203	0.511	0	50	ACAA	in-vitro
CNCc1noc(CC(C)C)n1	19090779	HZQMAIHKWDUFCG-UHFFFAOYSA-N	169.228	0.988	0	50	ACAA	
CC[C@@H](N)CN1CCOCC1	19735726	HJMLSYDTXOCXOO-MRVPVSSYSA-N	158.245	0.056	0	50	ACAA	in-vitro
CN1CC[C@@H](CCN)C1	20440493	CQGLYACIZMXCQF-SSDOTTSWSA-N	128.219	0.287	0	50	ACAA	in-vitro
CN(CCO)C1CCC1	122058687	ZRCQQVRVHCCBSC-UHFFFAOYSA-N	129.203	0.463	0	50	ACAA	in-vitro
Oc1cccc(-n2nccn2)c1	148082075	QUHZINPGQOQTQI-UHFFFAOYSA-N	161.164	0.973	0	50	ACAA	
CON(C)C(=O)[C@@H]1C[C@@H]1F	261361481	QHFDQGGIAVWDQC-UHNVWZDZSA-N	147.149	0.364	0	50	ACAA	
Cc1noc([C@@H]2CNC[C@H](C)O2)n1	306613122	NLVBACSJZOOTRS-FSPLSTOPSA-N	183.211	0.427	0	50	ACAA	
CC1=NC=C(C(N)=O)S[C@@H]1C	514251148	TZXLYYKVEYENTM-RXMQYKEDSA-N	170.237	0.909	0	50	ACAA	
COC[C@@H](C)n1ncc(N)n1	685952243	BRKDXGNCYIGRAE-RXMQYKEDSA-N	156.189	0.068	0	50	ACAA	
C=CC(=O)NCc1cnoc1	718884522	UTUJLICZAYEEDB-UHFFFAOYSA-N	152.153	0.477	0	50	ACAA	
N[C@@H](C1CCCC1)[C@]1(O)CCOC1	958527826	FUARUJXZHQRHTE-UWVGGRQHSA-N	185.267	0.655	0	50	ACAA	
O=C(O)C[C@@H]1CC2(CCOCC2)CN1	1535646129	XROYSPDTTOASKZ-MRVPVSSYSA-N	199.250	0.620	0	50	ACAA	
O=C(c1c[nH]nc1F)N1CCC1	2325811384	UYMUUSTWWOSOBI-UHFFFAOYSA-N	169.159	0.395	0	50	ACAA	
O=C(O)c1ccc[n+]([O-])c1	1872	FJCFFCXMEXZEIM-UHFFFAOYSA-N	139.110	0.018	0	50	ACAA	world
CC(=O)N1CCC[C@H]1C(=O)O	119664	GNMSLDIYJOSUSW-LURJTMIESA-N	157.169	0.082	0	50	ACAA	endogenous,in-vivo
CCCC(=N)N	1437872	RXKUYBRRTKRGME-UHFFFAOYSA-N	86.138	0.722	0	50	ACAA	
O=C(O)CCC(=O)NC1CCCC1	1456910	NUNSFUWCFOMRJP-UHFFFAOYSA-N	185.223	0.910	0	50	ACAA	in-vitro
C=C=COC	1585463	RRWJXAJEGRDMQH-UHFFFAOYSA-N	70.091	0.931	0	50	ACAA	
C[C@H](C(=O)O)C(C)(C)C(=O)O	2036243	KJDGGLOKWHMBOX-SCSAIBSYSA-N	160.169	0.818	0	50	ACAA	
NNc1nncc(-c2ccccc2)n1	5086707	XNMHGSWBLYFSHI-UHFFFAOYSA-N	187.206	0.824	0	50	ACAA	in-vitro
CCCCC[C@@H](O)CO	5513435	GCXZDAKFJKCPGK-SSDOTTSWSA-N	132.203	0.920	0	50	ACAA	in-vitro
Cc1cncc(CN)c1	26461312	ZKAUZQFUIATOQP-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
COC[C@H]1OC=C[C@@H](OC)[C@H]1OC	34599520	PZJPNKKRMNFDQJ-IWSPIJDZSA-N	188.223	0.575	0	50	ACAA	
CCC[C@@]1(C(=O)O)CCCN1	39057983	RMRLLCGMNPGCRH-QMMMGPOBSA-N	157.213	0.993	0	50	ACAA	
C[C@@H]1CCN1CC(=O)O	86683048	PTROXXWETMHPMG-RXMQYKEDSA-N	129.159	0.165	0	50	ACAA	in-vitro
COC(=O)Cc1occc1C(=O)O	170615158	PJSWXHMSYOEMNI-UHFFFAOYSA-N	184.147	0.693	0	50	ACAA	in-vitro
COc1cc(N)cc(F)n1	220491740	NSMXXDYRZZBOIH-UHFFFAOYSA-N	142.133	0.812	0	50	ACAA	
O=c1[nH][nH]c2cc(Cl)ncc12	307561421	SHUWQZCKXICWTE-UHFFFAOYSA-N	169.571	0.905	0	50	ACAA	
CN(C)[C@H]1CCCC=CC(=O)NC1	379339321	OSFRXVZCANLJKB-VIFPVBQESA-N	182.267	0.773	0	50	ACAA	
O=C(O)[C@@]12OCCC[C@H]1C2(F)F	407985947	UDPRWNCDCYXBRH-XINAWCOVSA-N	178.134	0.885	0	50	ACAA	
COC(=O)[C@@]12C[C@@H](N)C[C@@H]1C2	584880084	KNJVQXHJDWIZBM-CHKWXVPMSA-N	155.197	0.287	0	50	ACAA	
CCN1CCc2c(ncn2C)C1	591922208	MBNMDHKZNQYSNI-UHFFFAOYSA-N	165.240	0.798	0	50	ACAA	
CC(C)[C@@H](N)[C@@]1(O)CCCOC1	958528647	YFPPRYUBQYQRTK-RKDXNWHRSA-N	173.256	0.511	0	50	ACAA	
CC12COC(C(=O)O)(C1)C2	1535405655	MMIUMWSBCLBMFV-UHFFFAOYSA-N	142.154	0.640	0	50	ACAA	
COc1ccc(CNC(N)=O)cc1	386735	WEYDYKHFODVPIK-UHFFFAOYSA-N	180.207	0.864	0	50	ACAA	in-vitro
Oc1cc(O)cc(O)c1	391883	QCDYQQDYXPDABM-UHFFFAOYSA-N	126.111	0.803	0	50	ACAA	endogenous,investigational
CN1CCC[C@@H](CO)C1	507886	UGXQXVDTGJCQHR-SSDOTTSWSA-N	129.203	0.321	0	50	ACAA	in-vitro
OCC(F)(F)F	3860799	RHQDFWAXVIIEBN-UHFFFAOYSA-N	100.039	0.541	0	50	ACAA	in-man
OC(O)C(F)(F)Cl	4329283	NBVGJCUYDBSJDL-UHFFFAOYSA-N	132.493	0.129	0	50	ACAA	
C[C@H]1CN(CCCN)C[C@@H](C)O1	12505388	NIFZHABTMWBHTG-DTORHVGOSA-N	172.272	0.444	0	50	ACAA	in-vitro
COC(=O)c1nc[nH]c1C	32179732	IDGRFJQRPSMHHP-UHFFFAOYSA-N	140.142	0.505	0	50	ACAA	
CC(=O)c1ccc(=O)[nH]c1	34753649	OMNAPXPEWSOPER-UHFFFAOYSA-N	137.138	0.578	0	50	ACAA	in-vitro
COC(C)(C)CO	36419575	VMPUAIZSESMILD-UHFFFAOYSA-N	104.149	0.404	0	50	ACAA	in-vitro
CCOc1nccnc1N	40448282	ZULCYKWRRGZJJR-UHFFFAOYSA-N	139.158	0.458	0	50	ACAA	in-vitro
C[C@@H]1CNCCC[C@H]1O	76572439	NARICJFPDYCNRD-RNFRBKRXSA-N	129.203	0.367	0	50	ACAA	in-vitro
C[C@H]1[C@H](N)CN1C(=O)OC(C)(C)C	82392156	KMNTYEYDNBONGP-NKWVEPMBSA-N	186.255	0.953	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1[C@@H]2CCO[C@H]21	113408292	WPWZXGZTADPNQW-RRKCRQDMSA-N	156.181	0.584	0	50	ACAA	in-vitro
N[C@@H]1C[C@H]2C[C@H](O)[C@H]1C2	250624992	BBLGFSOKWOCPFL-YTLHQDLWSA-N	127.187	0.105	0	50	ACAA	in-vitro
NC(=O)CN1CCCC[C@@H]1C(F)F	306252487	MKYYBSVGBCMEAP-ZCFIWIBFSA-N	192.209	0.591	0	50	ACAA	
C=CC(=O)N1CC([C@H](C)O)C1	719890423	LAZASGUEGIETKK-LURJTMIESA-N	155.197	0.012	0	50	ACAA	
N[C@@H](C1CCC1)[C@@]1(O)CCSC1	958528876	XNWHFOFVLVXQKA-DTWKUNHWSA-N	187.308	0.982	0	50	ACAA	
CN1C(=O)c2cccc(N)c2C1=O	294973	MQJSMQLGNZNTFD-UHFFFAOYSA-N	176.175	0.495	0	50	ACAA	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)O	1700870	QVHJQCGUWFKTSE-RXMQYKEDSA-N	189.211	0.984	0	50	ACAA	in-vitro
CCCSc1n[nH]c(N)n1	2211935	QHVJBTKSUVKKPP-UHFFFAOYSA-N	158.230	0.889	0	50	ACAA	in-vitro
C[C@H](CO)NC(=O)OC(C)(C)C	2560025	PDAFIZPRSXHMCO-ZCFIWIBFSA-N	175.228	0.892	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC[C@H](O)C1	2581345	XWWQLKYMTLWXKN-UHNVWZDZSA-N	130.143	0.232	0	50	ACAA	in-vitro
COC(=O)/C=C(\C)OC(C)=O	4583015	DEJKBQLJBNGQIU-SNAWJCMRSA-N	158.153	0.626	0	50	ACAA	
O[C@@H]1CCN[C@@H]2CCCC[C@H]12	4955439	MLQARXBFLAEGNM-DJLDLDEBSA-N	155.241	0.899	0	50	ACAA	in-vitro
O=C1CC[C@H]2CC=CN12	34103924	WJMJEDRUCJRJDK-ZCFIWIBFSA-N	123.155	0.895	0	50	ACAA	
[O-][n+]1onc2cc3c(cc21)OCCO3	35324295	YQKUBMGFQVVUDJ-UHFFFAOYSA-N	194.146	0.232	0	50	ACAA	
O=C(O)c1cc(Cl)ncn1	38531948	RWSPRTBXAXZIOS-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(NN)nc1	70461110	SURXNMWQQYCEDX-UHFFFAOYSA-N	181.195	0.544	0	50	ACAA	
C[C@@H]1CCOCCN1	82835623	NTMSMLWLSVNRKL-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
COc1ncc(C(=O)O)cc1F	84229495	OOYCMDNRKZENOR-UHFFFAOYSA-N	171.127	0.928	0	50	ACAA	in-vitro
O=C1NN=C2CCCC[C@@H]12	100000987	RSDWEZRGVYEMJI-RXMQYKEDSA-N	138.170	0.662	0	50	ACAA	
NCCc1nc(Br)n[nH]1	213505085	RBKYBSIHEAQJSX-UHFFFAOYSA-N	191.032	0.068	0	50	ACAA	
N[C@H]1CC[C@H](NC2COC2)CC1	255187819	GYECBXBZPBBMDS-ZKCHVHJHSA-N	170.256	0.245	0	50	ACAA	
FC[C@H]1CNCCCO1	257845496	PZHXKIHZYRBWAP-LURJTMIESA-N	133.166	0.334	0	50	ACAA	
C=CC(=O)N1CCC[C@@H]1c1ncon1	863970784	TWEFIDJGYQZVLO-SSDOTTSWSA-N	193.206	0.919	0	50	ACAA	
Cc1nn(C)cc1C=O	380802	IGJREDVLGVEPFI-UHFFFAOYSA-N	124.143	0.541	0	50	ACAA	in-vitro
O=C1CCC1	1562200	SHQSVMDWKBRBGB-UHFFFAOYSA-N	70.091	0.739	0	50	ACAA	in-vitro
Cc1ccc(F)cc1S(N)(=O)=O	1588722	FOUNRCAARPHIQC-UHFFFAOYSA-N	189.211	0.782	0	50	ACAA	in-vitro
C1=NCCCN1	1698300	VBXZSFNZVNDOPB-UHFFFAOYSA-N	84.122	0.008	0	50	ACAA	in-vitro
COc1cc(CO)cc(OC)c1O	2034898	LUOAEJWSKPQLJD-UHFFFAOYSA-N	184.191	0.902	0	50	ACAA	in-vitro
O=C1CCCCO1	6661193	OZJPLYNZGCXSJM-UHFFFAOYSA-N	100.117	0.714	0	50	ACAA	endogenous,in-vitro
N[C@H]1CCc2ccccc2[C@@H]1O	8699423	IIMSEFZOOYSTDO-UWVGGRQHSA-N	163.220	0.994	0	50	ACAA	in-vivo
CCn1ccc(CO)n1	12398019	ANWZXIXYZAZLPB-UHFFFAOYSA-N	126.159	0.395	0	50	ACAA	in-vitro
COc1cc(CN)cc2c1OCO2	13495667	CFOCTUYLZWEVMZ-UHFFFAOYSA-N	181.191	0.883	0	50	ACAA	
Cc1ccc(CN)nc1	20357695	NXTVBKWLOZSCQE-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
CCNCCN1CCCC1	22917649	FBYCSNRISIMKFX-UHFFFAOYSA-N	142.246	0.692	0	50	ACAA	in-vitro
c1cnc2c(c1)NCCN2	24190261	HOFCYSNYAFJTSI-UHFFFAOYSA-N	135.170	0.919	0	50	ACAA	in-vitro
CN1CCO[C@](O)(c2ccccc2)C1	31318503	OZIXBYYNZARVQJ-NSHDSACASA-N	193.246	0.794	0	50	ACAA	
C[C@@H]1CC(=O)NC1(C)C	39246819	DXWRNWUSWFXALD-RXMQYKEDSA-N	127.187	0.921	0	50	ACAA	in-vitro
CC(C)=C1C[C@H](CO)[C@H]1CO	45069378	GUOUPFBCAQNXID-VXNVDRBHSA-N	156.225	0.944	0	50	ACAA	
OCc1cc(C2CC2)[nH]n1	49581128	IOKIHFGBGDBSBB-UHFFFAOYSA-N	138.170	0.779	0	50	ACAA	in-vitro
CN1C[C@@H](N)CC1(C)C	141685076	WJUYMWGBEFFRMR-LURJTMIESA-N	128.219	0.428	0	50	ACAA	
O=C(O)COC[C@H]1CCCOC1	145307768	JMPQYLPCSCKZRL-ZETCQYMHSA-N	174.196	0.514	0	50	ACAA	
NCC(=O)CCCCC(=O)O	238601135	PLRPAQCXKKMWHU-UHFFFAOYSA-N	159.185	0.159	0	50	ACAA	
N[C@@]1(CO)C[C@H]2CC[C@H]1C2	252672786	CRWXOHXIMYSVCH-BIIVOSGPSA-N	141.214	0.496	0	50	ACAA	
NC(=O)c1ccc2c(n1)NCCC2	306309865	SUNZCNLUYBZYMC-UHFFFAOYSA-N	177.207	0.539	0	50	ACAA	
C1CCN([C@H]2[C@H]3CC[C@H]2NC3)C1	307163793	ZWNSGJDVFNQTDC-AEJSXWLSSA-N	166.268	0.833	0	50	ACAA	
NC[C@@H](O)COCc1ccco1	249239	QRELYEUKSFYFRQ-SSDOTTSWSA-N	171.196	0.116	0	50	ACAA	in-vitro
C[C@](NC=O)(C(=O)O)c1ccccc1	391510	QLRKSVGTYRLLEP-SNVBAGLBSA-N	193.202	0.732	0	50	ACAA	
CNC(=O)c1ccc(C(=O)NC)cc1	393664	VKYXUDRHHMRYIY-UHFFFAOYSA-N	192.218	0.406	0	50	ACAA	in-vitro
CC(=O)CC(=O)OC[C@H]1CCCO1	1684712	GDOYYMOEBDFFIQ-MRVPVSSYSA-N	186.207	0.688	0	50	ACAA	
COC(=O)CC1CC1	1769412	CRBILHZMYDIQRQ-UHFFFAOYSA-N	114.144	0.960	0	50	ACAA	in-vitro
NC(=O)/C=C/Cl	5282285	GDVYZGMAXSNLGM-OWOJBTEDSA-N	105.524	0.224	0	50	ACAA	
OCCc1cc(Br)no1	8614800	DNJLIZMLXUFWFE-UHFFFAOYSA-N	192.012	0.972	0	50	ACAA	in-vitro
Cc1nc(N)nc(C)c1CC(=O)O	13566365	VWMVDEYWTMKUNJ-UHFFFAOYSA-N	181.195	0.303	0	50	ACAA	in-vitro
COc1ccccc1O[C@H](C)C(N)=O	14006780	UBHMNJOIIVFKTM-SSDOTTSWSA-N	195.218	0.948	0	50	ACAA	
CCOC(=O)[C@@H]1CCOC1	14807224	XEQXCAOMSYMYRD-ZCFIWIBFSA-N	144.170	0.586	0	50	ACAA	in-vitro
c1cc([C@@H]2CNCCN2)cs1	22113717	CNCNNYFNOXHYAC-QMMMGPOBSA-N	168.265	0.982	0	50	ACAA	in-vitro
COC(=O)C[C@H]1CCC(=O)C1	38995691	CPXMFVOUUXTIOH-LURJTMIESA-N	156.181	0.919	0	50	ACAA	in-vitro
COCCn1cccc1CO	45205875	ARGWJHUFYZYAIJ-UHFFFAOYSA-N	155.197	0.627	0	50	ACAA	
C1COC[C@]2(C1)CCNC2	69977454	MZOPHAQIKMBQDI-MRVPVSSYSA-N	141.214	0.777	0	50	ACAA	in-vitro
CCCCOC(=O)N1CCNCC1	71773896	AILAQOYFPLQIFN-UHFFFAOYSA-N	186.255	0.828	0	50	ACAA	in-vitro
CNC(=O)c1ccc(N)cn1	83962449	DGJHRTZAESSBHP-UHFFFAOYSA-N	151.169	0.023	0	50	ACAA	
C[C@H](CO)C[C@H](C)CO	112991187	ZJWDJIVISLUQQZ-BQBZGAKWSA-N	132.203	0.633	0	50	ACAA	
Oc1cnnc2[nH]ccc12	116374727	NAJJFOGIBOIKQF-UHFFFAOYSA-N	135.126	0.664	0	50	ACAA	
CS(=O)(=O)c1cncc(N)c1	145634438	JGIVFUZYNGOHHY-UHFFFAOYSA-N	172.209	0.067	0	50	ACAA	
N[C@@H]1CC[C@@H]2C[C@@H]2CC[C@H]1O	536956501	XIRVPCRODSENPT-BZNPZCIMSA-N	155.241	0.885	0	50	ACAA	
CC(C)[C@H](N)[C@]1(O)CCOC1(C)C	958527708	FCFMZYWFCDVSNY-WCBMZHEXSA-N	187.283	0.900	0	50	ACAA	
CC(=O)Nc1cccc(C(=O)O)n1	343414	LOMWKYHCHCZVCC-UHFFFAOYSA-N	180.163	0.738	0	50	ACAA	
NCCCCCN	1529253	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	102.181	0.074	0	50	ACAA	endogenous,in-man
NS(=O)(=O)Oc1ccccc1	1537101	XOIYZMDJFLKIEI-UHFFFAOYSA-N	173.193	0.269	0	50	ACAA	in-vivo
OCc1ccc(F)cc1CO	1595337	VLSOAXRVHARBEQ-UHFFFAOYSA-N	156.156	0.810	0	50	ACAA	
CCc1nnc(S)n1C	2569113	FNWNVPUZNJSFKL-UHFFFAOYSA-N	143.215	0.666	0	50	ACAA	in-vitro
O=C(O)c1cc(C2CC2)[nH]n1	4674343	GNWMHLBUCXEXPE-UHFFFAOYSA-N	152.153	0.985	0	50	ACAA	in-vitro
NC(=O)Cn1cnc2ccccc21	11535784	JGUIKGIYNJGAGH-UHFFFAOYSA-N	175.191	0.522	0	50	ACAA	
Oc1ccccc1-n1cnnc1	14988500	HSPIZLVRFRBKNF-UHFFFAOYSA-N	161.164	0.973	0	50	ACAA	in-vitro
CCCC(=O)N1CCC(=O)CC1	19092823	BMYPHGUYQSUCGQ-UHFFFAOYSA-N	169.224	0.978	0	50	ACAA	in-vitro
CC(=O)N1CCC(CO)CC1	19780833	NBVJYNNOTNTJRX-UHFFFAOYSA-N	157.213	0.237	0	50	ACAA	in-vitro
Cc1nc(C(=O)O)no1	20357823	UGENJCBDFKUWDO-UHFFFAOYSA-N	128.087	0.076	0	50	ACAA	in-vitro
O=C1NCc2ccncc21	25923576	ROSODFDWJFAKQI-UHFFFAOYSA-N	134.138	0.325	0	50	ACAA	in-vitro
CC(C)(C)[C@H](O)CN	26895464	PROOIQLVYNCTIE-RXMQYKEDSA-N	117.192	0.352	0	50	ACAA	in-vitro
Nc1ccc2c(cnn2CCO)c1	35269861	DKIVBAYGSPWLJA-UHFFFAOYSA-N	177.207	0.611	0	50	ACAA	in-vitro
C[S@@](=O)c1ccc(CN)cc1	35287562	OVDPJXUHQXPHIX-NSHDSACASA-N	169.249	0.883	0	50	ACAA	in-vitro
O=C1CNC(=O)N1C1CCCCC1	36756438	SLCFSZHXCYYXLK-UHFFFAOYSA-N	182.223	0.871	0	50	ACAA	
CNC(=O)c1ccc(O)cn1	39140657	VEVQBSJYFWZLQU-UHFFFAOYSA-N	152.153	0.147	0	50	ACAA	in-vitro
Cc1nc(C)c(C(=O)O)o1	49538676	JLSFKHJNJFXGAB-UHFFFAOYSA-N	141.126	0.990	0	50	ACAA	
Cn1c(=O)[nH]c2nc(Cl)ccc21	60058278	CRMDODRROWFDQK-UHFFFAOYSA-N	183.598	0.915	0	50	ACAA	in-vitro
CC12C3[C@@H]4[C@@H]3[C@H]3C(O)[C@H]4[C@@H]1[C@@H]32	101043627	QCRQAKPKBQFYMW-VUDQTKABSA-N	148.205	0.735	0	50	ACAA	
CCOc1ccc([C@@H](N)CO)cn1	104670469	ITEQQVJEKLKGJF-QMMMGPOBSA-N	182.223	0.472	0	50	ACAA	
COc1c(F)ccnc1N	144679519	MCVLJIRGWJOWPX-UHFFFAOYSA-N	142.133	0.812	0	50	ACAA	
COC(=O)[C@H]1CCCN(C#N)C1	168226253	KXUYVPWARVOBFD-ZETCQYMHSA-N	168.196	0.352	0	50	ACAA	
C1CC12CNOC2	219083020	JGKSDWOZVQWSLG-UHFFFAOYSA-N	99.133	0.301	0	50	ACAA	
CN(C)C/C=C/C(=O)N1CCCC1	308283552	YYTVAHFNDJXGDZ-AATRIKPKSA-N	182.267	0.727	0	50	ACAA	
CCO[C@@H](C)c1nc(CN)no1	379362056	GLASCQIZBLDUHP-YFKPBYRVSA-N	171.200	0.626	0	50	ACAA	
O=C1C[C@H]2CCCCN2N1	575626370	HTNHUFINQHDJSS-ZCFIWIBFSA-N	140.186	0.276	0	50	ACAA	
C=CC(=O)N1CC[C@@H]2OCC[C@@H]2C1	724684486	UPFHTSSUBRGCNW-BDAKNGLRSA-N	181.235	0.810	0	50	ACAA	
O=C(c1cccnc1)N1CCOCC1	1797	QLPQPTXSAXQCMR-UHFFFAOYSA-N	192.218	0.554	0	50	ACAA	world
CSc1nnc2n1CCCN2	156765	FVEQZBXJROQHSV-UHFFFAOYSA-N	170.241	0.816	0	50	ACAA	
CC[C@H](N)[C@@H]1CCCCNC1=O	199212	CNVMPJJEJBSDPB-YUMQZZPRSA-N	170.256	0.640	0	50	ACAA	
CN1CCC=C(C(=O)O)C1	898976	DNJFTXKSFAMXQF-UHFFFAOYSA-N	141.170	0.333	0	50	ACAA	endogenous,in-man
Nc1nc(F)cc(F)n1	967445	KJFMZGRMRFLJQR-UHFFFAOYSA-N	131.085	0.337	0	50	ACAA	in-vitro
O=C1N[C@@H]2Cc3ccccc3C[C@H]12	1711514	SIBLEHJQKNTWKH-VHSXEESVSA-N	173.215	0.900	0	50	ACAA	
CNS(=O)(=O)c1ccc(N)cc1	1722947	OISQSDKFWKJEBA-UHFFFAOYSA-N	186.236	0.177	0	50	ACAA	in-vitro
O=Cc1csnn1	2577969	JNEBZFFTOLBIKJ-UHFFFAOYSA-N	114.129	0.351	0	50	ACAA	in-vitro
CC1(C)OC[C@@H](CCO)O1	2583388	YYEZYENJAMOWHW-ZCFIWIBFSA-N	146.186	0.520	0	50	ACAA	in-vitro
C1CNC[C@@H]([C@H]2CCCN2)C1	5848520	QLTZNGNUWYPOSS-DTWKUNHWSA-N	154.257	0.738	0	50	ACAA	
CCc1nnco1	15423457	DHNLWBALDJWTTH-UHFFFAOYSA-N	98.105	0.632	0	50	ACAA	
Cc1nccnc1CN	20418236	UTUQJIYKGCKQHD-UHFFFAOYSA-N	123.159	0.244	0	50	ACAA	in-vitro
COC(=O)[C@@H]1Cc2ccc(O)cc2O1	38973920	PNDFXHIWFFMOFN-VIFPVBQESA-N	194.186	0.869	0	50	ACAA	in-vitro
Cc1c[n+]([O-])ccc1C(=O)O	39066322	OMPBCHVDILLLFU-UHFFFAOYSA-N	153.137	0.327	0	50	ACAA	
COC(=O)c1ccc(OC)nc1OC	39185628	UFHAKDJNDMIPMV-UHFFFAOYSA-N	197.190	0.885	0	50	ACAA	in-vitro
CCOC(=O)c1cnc(OC)cn1	82046671	JTQJUMVUSYTYOF-UHFFFAOYSA-N	182.179	0.662	0	50	ACAA	in-vitro
C1=CC2(CCNCC2)OC1	166186908	PXWNKCLGPPQBRA-UHFFFAOYSA-N	139.198	0.695	0	50	ACAA	
O[C@H]1CC[C@@H]2[C@@H]1[C@H]1C[C@@H]2[C@H](O)C1	307234805	FADYYDJZPDURNG-UCKHGQTESA-N	168.236	0.774	0	50	ACAA	
CC1(C)[C@H](O)N(O)C=C[N+]1=O	334139185	TUYLVZTXFFNOIZ-YFKPBYRVSA-N	159.165	0.038	0	50	ACAA	
NC[C@@H]1CCCO1	151682	YNOGYQAEJGADFJ-YFKPBYRVSA-N	101.149	0.124	0	50	ACAA	in-vitro
CC(=O)Nc1ccccc1C(N)=O	169264	WFKPHYKFAOXUTI-UHFFFAOYSA-N	178.191	0.744	0	50	ACAA	biogenic,in-vitro
O=C(O)CNc1ccc(C(=O)O)cc1	230715	YJEYSNOXMPDLJC-UHFFFAOYSA-N	195.174	0.881	0	50	ACAA	in-vitro
COC(CC(OC)OC)OC	388062	XHTYQFMRBQUCPX-UHFFFAOYSA-N	164.201	0.614	0	50	ACAA	
COC(=O)c1cccc(C(N)=O)c1	1494947	MNDFXDXRMYURMC-UHFFFAOYSA-N	179.175	0.572	0	50	ACAA	in-vitro
N=C(N)NC(=S)Nc1ccccc1	1758061	IKGVILAOZDBXSV-UHFFFAOYSA-N	194.263	0.866	0	50	ACAA	in-vitro
Oc1cccc2n[nH]nc12	2571481	JMTMSDXUXJISAY-UHFFFAOYSA-N	135.126	0.664	0	50	ACAA	in-vitro
NCCCN1CCCC[C@H]1CO	6855176	XVLFXZIUUXPZHR-VIFPVBQESA-N	172.272	0.182	0	50	ACAA	in-vitro
C[C@H]1CCCN(CCO)C1	19785892	CAMLJDZKPYMXOK-QMMMGPOBSA-N	143.230	0.711	0	50	ACAA	
NC1CCN(C[C@H]2CCCO2)CC1	20160252	RQYQSHZQUNROJX-SNVBAGLBSA-N	184.283	0.589	0	50	ACAA	
C1C[C@H]2COC[C@@H](C1)N2	20418218	DVVZRIIREIUXSR-KNVOCYPGSA-N	127.187	0.527	0	50	ACAA	in-vitro
O=C(O)Cc1cn[nH]c1	20438761	PXWJTOHJADWQQO-UHFFFAOYSA-N	126.115	0.037	0	50	ACAA	
COC(=O)[C@H](C)C(OC)OC	33606642	CBFKVFFWFXUWDK-YFKPBYRVSA-N	162.185	0.414	0	50	ACAA	
OC[C@@H]1CCCNCC1	57354213	ICMFRWRTMCSQFV-SSDOTTSWSA-N	129.203	0.368	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCNC[C@@H]1C(F)(F)F	82909819	VJGRMYDXYFSTGD-WHFBIAKZSA-N	197.156	0.859	0	50	ACAA	
OC[C@@H]1[C@@H](CO)[C@H]2C=C[C@H]1CC2	100969561	FYTVZXRDKATZTF-XKNYDFJKSA-N	168.236	0.799	0	50	ACAA	
O=c1cc(C2CCNCC2)cc[nH]1	167029224	NNNDGIVLCUQNKK-UHFFFAOYSA-N	178.235	0.842	0	50	ACAA	
O=C(O)c1cn(C2CCC2)nn1	212272066	BXIOLEMWRZEERI-UHFFFAOYSA-N	167.168	0.701	0	50	ACAA	
O=C(CO)OC1CCC1	225875273	UIULIPYHBIFCID-UHFFFAOYSA-N	130.143	0.074	0	50	ACAA	
O[C@@H]1CCN[C@H]2CCC[C@H]21	230109822	QBJPYDROHNVNAT-GJMOJQLCSA-N	141.214	0.509	0	50	ACAA	
C[C@@H]1CN(C[C@H]2CCCO2)CC[C@@H]1N	238857283	YPBOFUPYTPWEQK-MXWKQRLJSA-N	198.310	0.835	0	50	ACAA	in-vitro
COC(=O)c1ncn(C)c1C=O	259777144	HEUSOAKVBOWOAI-UHFFFAOYSA-N	168.152	0.019	0	50	ACAA	
CNC(=O)Cc1c[nH]c2ncccc12	334214206	GFJHXXKXPCBLPU-UHFFFAOYSA-N	189.218	0.851	0	50	ACAA	
CC1(C)OCC(F)(F)[C@H]1O	665887179	KOTPHIBLCFMDQL-BYPYZUCNSA-N	152.140	0.791	0	50	ACAA	
O[C@@H]1NCCC[C@H]1F	1875308663	QKWNZSUADXSVRP-UHNVWZDZSA-N	119.139	0.026	0	50	ACAA	
C=CC(=O)N[C@]1(C(N)=O)CCC[C@H]1C	1875366429	IXXWJHSNJWBRIA-GMSGAONNSA-N	196.250	0.333	0	50	ACAA	
CN1CCC[C@@H]1CCO	388248	FYVMBPXFPFAECB-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	in-vitro
O=Cc1cnc(N2CCOCC2)s1	1392616	VDZWHWVAMDQEBT-UHFFFAOYSA-N	198.247	0.792	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@@H](O)C1	1676521	ASZRODBLMORHAR-NTSWFWBYSA-N	144.170	0.320	0	50	ACAA	in-vitro
N[C@H](C(=O)O)[C@H](O)c1cccs1	1702612	GNUCLSFLDHLOBV-NTSWFWBYSA-N	187.220	0.193	0	50	ACAA	in-vitro
CC(C)CN1CCO[C@H](CN)C1	4206141	JZLWZSHYJMTUMA-SECBINFHSA-N	172.272	0.302	0	50	ACAA	in-vitro
O=COCC(F)(F)F	5112818	CAFROQYMUICGNO-UHFFFAOYSA-N	128.049	0.722	0	50	ACAA	in-vitro
CNC(=O)NCc1cccnc1	13283705	OTXRQGSWXZPEQF-UHFFFAOYSA-N	165.196	0.511	0	50	ACAA	
Cc1cc(=O)cc[nH]1	14491610	KZDSIZCJICMHJW-UHFFFAOYSA-N	109.128	0.683	0	50	ACAA	
CN(C)CCC(N)=S	19480736	APWATHHHOCAOLI-UHFFFAOYSA-N	132.232	0.224	0	50	ACAA	
COC(=O)[C@@H]1Cc2ccccc2CN1	34781414	YTNGWXICCHJHKA-JTQLQIEISA-N	191.230	0.874	0	50	ACAA	in-vitro
Cc1ncccc1C(N)=O	39063576	JRYYVMDEUJQWRO-UHFFFAOYSA-N	136.154	0.489	0	50	ACAA	in-man
COc1ccc(C(N)=O)nc1	39064810	QKEBKDXTQLXCKW-UHFFFAOYSA-N	152.153	0.189	0	50	ACAA	in-vitro
NCCc1noc(C(F)(F)F)n1	71372354	BZYISIFGPPISQN-UHFFFAOYSA-N	181.117	0.590	0	50	ACAA	in-vitro
CCC1(O)COC1	84327049	QGXMKEGFTNLFQQ-UHFFFAOYSA-N	102.133	0.158	0	50	ACAA	in-vitro
O=C1CC[C@]2(CCCNC2)CN1	96904846	UHCNRACOOIGVSF-VIFPVBQESA-N	168.240	0.266	0	50	ACAA	
CC1(C)[C@H]2CN[C@H](CO)[C@H]21	104618974	XYHWQEDJUAJEAU-XVMARJQXSA-N	141.214	0.223	0	50	ACAA	
COC(=O)C1(N)CC2(CCC2)C1	145468624	GASFARBVOCDRLO-UHFFFAOYSA-N	169.224	0.821	0	50	ACAA	
COC(=O)[C@@]12[C@H]3[C@H]4C[C@@H]([C@@H]31)[C@@H]1[C@H]4[C@H]12	247823071	ISEFHCPKFWTYCF-SHUYTFMCSA-N	176.215	0.917	0	50	ACAA	
CC(=O)N1C[C@@H]2[C@H]3C=C[C@@H](O3)[C@H]2C1	657004082	XFCFSFWPXHLRNY-AXTSPUMRSA-N	179.219	0.418	0	50	ACAA	
COc1ccc([S@](=O)O)c(C)n1	1535370268	OBPVHMGWVGBICJ-UHFFFAOYSA-N	187.220	0.979	0	50	ACAA	
OCCn1ccnc1C1CCOCC1	1875247297	YWXBSJUUNAPNGG-UHFFFAOYSA-N	196.250	0.769	0	50	ACAA	
C=CC(=O)N1CC[C@H](C)C[C@@H]1C(N)=O	1875366612	SZUJFSYYXJETGZ-JGVFFNPUSA-N	196.250	0.285	0	50	ACAA	
CC(=O)CC(=O)Nc1ccccn1	28234	JSYFBSLKZLDZOC-UHFFFAOYSA-N	178.191	0.999	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCCN1	157015	HXEACLLIILLPRG-YFKPBYRVSA-N	129.159	0.213	0	50	ACAA	endogenous,in-man
O=CNc1ccccc1O	393914	DCGLLVNYKPKJDK-UHFFFAOYSA-N	137.138	0.961	0	50	ACAA	in-vitro
NCCc1cccnc1	403368	NAHHNSMHYCLMON-UHFFFAOYSA-N	122.171	0.583	0	50	ACAA	in-vitro
Cn1c(=O)c2ccccc2n(C)c1=O	409910	DHSVUPZSHZKQDA-UHFFFAOYSA-N	190.202	0.237	0	50	ACAA	
CC[C@@](C)(O)C(C)=O	1596792	KHCUSEDRQWYNDS-ZCFIWIBFSA-N	116.160	0.736	0	50	ACAA	
CSc1ncc(C=O)c(N)n1	1644850	FGONQMFYFJRAIG-UHFFFAOYSA-N	169.209	0.593	0	50	ACAA	in-vitro
COCc1cc(=O)c(OC)co1	2532449	XOZREIXAQFKCKP-UHFFFAOYSA-N	170.164	0.795	0	50	ACAA	
CC[C@@H](C)N1C[C@H](C(=O)O)CC1=O	4235135	HHAITVSZLBIGMQ-RNFRBKRXSA-N	185.223	0.718	0	50	ACAA	in-vitro
Nc1cccc(-n2cnnc2)c1	4935518	WPGPBPCIYBWYMQ-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
O=C(O)CCCCCC(=O)C(=O)O	5113008	HAGOOZVJLSSXGZ-UHFFFAOYSA-N	188.179	0.675	0	50	ACAA	in-vitro
Nc1cc(N)nc(N2CCCCC2)n1	8733481	VMRLTXDXQQGXMR-UHFFFAOYSA-N	193.254	0.631	0	50	ACAA	
Cc1cc(C)nc(NC(N)=S)n1	13544398	HRVSCCSCURRUPW-UHFFFAOYSA-N	182.252	0.749	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2CN[C@H]2C1	16697158	YKGWXZRHRQUYTA-YUMQZZPRSA-N	198.266	0.825	0	50	ACAA	
CC(C)c1noc(CCN)n1	19088045	QIZAQAIZJDBTJR-UHFFFAOYSA-N	155.201	0.694	0	50	ACAA	in-vitro
CSCCc1n[nH]c(=S)n1N	32919375	ABMIWFDEGNSCSA-UHFFFAOYSA-N	190.297	0.560	0	50	ACAA	
Cc1cc(C)n2nc(CCN)nc2n1	82530422	YYYIQSDSFJYWOL-UHFFFAOYSA-N	191.238	0.242	0	50	ACAA	
O[C@H]1CCOC[C@H]1F	84239475	MSXRZCAECMOKSR-UHNVWZDZSA-N	120.123	0.106	0	50	ACAA	in-vitro
NC(=O)C1(N)CC2(CCC2)C1	140941787	HUOYPNLZFXHHFM-UHFFFAOYSA-N	154.213	0.133	0	50	ACAA	
O=C1CC2(CCC2)NCCN1	584879965	XKAARPFMQOPKSJ-UHFFFAOYSA-N	154.213	0.019	0	50	ACAA	
CNC(=O)[C@@H]1C[C@@H](C)Cc2c[nH]nc21	646578596	QWGPYNZCBVCNPL-POYBYMJQSA-N	193.250	0.822	0	50	ACAA	
O=C(O)[C@H]1CC[C@H]2C[C@H]1CO2	685944690	POZHNRPZWVLIML-ACZMJKKPSA-N	156.181	0.886	0	50	ACAA	
CCc1n[nH]cc1N1CCN[C@H](C)C1	685948320	HPBJDBFUWFEOPJ-MRVPVSSYSA-N	194.282	0.770	0	50	ACAA	
C[C@H]1CC2(CNC2)CO1	723248573	QKPZIELOYYIHRL-LURJTMIESA-N	127.187	0.385	0	50	ACAA	
N[C@@H](C1CCCCCC1)C1(O)CNC1	958527492	ALIWNPAAYXXXDP-JTQLQIEISA-N	198.310	0.618	0	50	ACAA	
CC(C)(O)[C@@H](N)c1nccs1	958528513	PJRSHMXHFKBMLD-YFKPBYRVSA-N	172.253	0.914	0	50	ACAA	
N[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)O	1857778945	UAPXYUKCIJKJOE-ARQDHWQXSA-N	141.170	0.054	0	50	ACAA	
Cc1ccccc1OC[C@H](O)CO	450	JWDYCNIAQWPBHD-SECBINFHSA-N	182.219	0.727	0	50	ACAA	world
COC(=O)C1CCC(O)CC1	163396	HYDYVXROZHFTGB-UHFFFAOYSA-N	158.197	0.711	0	50	ACAA	in-vitro
N=C(N)Cc1cccnc1	1442802	IMXUROAABBBUOI-UHFFFAOYSA-N	135.170	0.560	0	50	ACAA	in-vitro
CCCOC=O	2041068	KFNNIILCVOLYIR-UHFFFAOYSA-N	88.106	0.569	0	50	ACAA	endogenous,in-man
CCOC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1N	2516889	SMNRHCYSKKEJLS-UYXSQOIJSA-N	181.235	0.699	0	50	ACAA	
CCC(=O)NCC1CCNCC1	4312799	NBXUARPGNMORQJ-UHFFFAOYSA-N	170.256	0.512	0	50	ACAA	
CC(=O)S[C@@H]1CCS(=O)(=O)C1	5186633	XPQLUHYRXBWTNL-ZCFIWIBFSA-N	194.277	0.453	0	50	ACAA	
CC[C@H](CO)NCc1ccccn1	6870798	FWMIVMPEGRQSPH-SECBINFHSA-N	180.251	0.942	0	50	ACAA	
O=C(O)CCN1CCCCO1	19089881	TXVQHYMHVRBHGX-UHFFFAOYSA-N	159.185	0.489	0	50	ACAA	in-vitro
CNC(=O)CCNC(C)(C)C	19736949	BYXWOEOSOZHQLW-UHFFFAOYSA-N	158.245	0.511	0	50	ACAA	
CCOC(=O)[C@@H]1C(=O)C2CCN1CC2	22205327	ZJSQPPLVZFFPOW-QMMMGPOBSA-N	197.234	0.213	0	50	ACAA	
CN(C)C(=O)[C@H]1CCCC[C@@H]1C(=O)O	22222596	UNMKFRRWSPORFR-YUMQZZPRSA-N	199.250	0.966	0	50	ACAA	
O=C(O)C1=COCCC1	34129548	MIBCYYGVLHFYSD-UHFFFAOYSA-N	128.127	0.765	0	50	ACAA	in-vitro
C[C@@H]1N[C@@H](C)[C@@H](C)N[C@H]1C	35052420	ICGDKKACLISIAM-DKXJUACHSA-N	142.246	0.733	0	50	ACAA	
O=C1NCc2ccc(O)cc21	39059125	YGEDYDDFFVHFEA-UHFFFAOYSA-N	149.149	0.636	0	50	ACAA	in-vitro
O=c1cc(O)c2c([nH]1)CCCC2	39340033	OMVNWHCEONTCBZ-UHFFFAOYSA-N	165.192	0.959	0	50	ACAA	in-vitro
COC(=O)c1ccc([C@H](N)CO)cc1	72197717	MFAVCDGFBDRLGW-SECBINFHSA-N	195.218	0.465	0	50	ACAA	
C1CC2(C1)CNCCO2	76571754	AAZVXZWIZSYZLN-UHFFFAOYSA-N	127.187	0.529	0	50	ACAA	in-vitro
CSC(=S)n1cc[n+](C)c1	137733206	PPMVWSVYKALIGF-UHFFFAOYSA-N	173.286	0.809	0	50	ACAA	
COc1cc([C@H](C)O)on1	138973517	IMQBNBRDISHLEL-BYPYZUCNSA-N	143.142	0.737	0	50	ACAA	
COC[C@]1(F)CCNC1	156414267	BWWAJKNTOFNEJZ-LURJTMIESA-N	133.166	0.334	0	50	ACAA	
CN1C(=O)CC[C@H]2CNCC[C@H]21	161633848	CXOXGMBPBCDYNB-JGVFFNPUSA-N	168.240	0.217	0	50	ACAA	in-vitro
CC(=O)N1c2ccccc2C[C@H]1CO	202454035	IDKOKHIHHCVADK-JTQLQIEISA-N	191.230	0.957	0	50	ACAA	
CCOC(=O)C1(F)CCN(C)CC1	204627690	MPJTUCBKTAAKQZ-UHFFFAOYSA-N	189.230	0.983	0	50	ACAA	
Cn1c(C(=O)O)c2n(c1=O)CCCC2	238854010	MBBSCHJVFUXVCV-UHFFFAOYSA-N	196.206	0.221	0	50	ACAA	
COC(=O)C1(N)CC(C)(C)C1	259147303	GSWLREHEETYIPX-UHFFFAOYSA-N	157.213	0.677	0	50	ACAA	
CCOC(=O)Cc1ccc(O)nn1	259830337	OFNRUSMXMMASRZ-UHFFFAOYSA-N	182.179	0.288	0	50	ACAA	
C=CC(=O)N[C@H]1CO[C@@H](C2CC2)C1	691345946	BDILWWKWTUCFKC-RKDXNWHRSA-N	181.235	0.856	0	50	ACAA	
CS(=O)(=O)c1sccc1CN	950756023	AJSBTUJEKCFKAC-UHFFFAOYSA-N	191.277	0.610	0	50	ACAA	
C=CC(=O)NC(C)(C)c1cnn(C)c1	952888002	JIUSVUSFGYRHFS-UHFFFAOYSA-N	193.250	0.957	0	50	ACAA	
C=CC(=O)NC[C@@H]1CC(=O)N(CC)C1	1335286729	GZRMKOGCQRNETQ-QMMMGPOBSA-N	196.250	0.157	0	50	ACAA	
COC(=O)CC1CC2(CNC2)C1	1772801716	XBTVTQJQOYOXGH-UHFFFAOYSA-N	169.224	0.549	0	50	ACAA	
CC(C)[C@@H]1CN2C[C@H](N)C[C@H]2CO1	1800411756	NMULDQBAJUZEQX-UTLUCORTSA-N	184.283	0.443	0	50	ACAA	
COc1nc(N)nc(-c2ccco2)n1	207015	ULWAOEMIYFVUSW-UHFFFAOYSA-N	192.178	0.722	0	50	ACAA	
COc1cccc(NN)c1	1569910	KPIOFCJOKUHZPF-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
CCCCOC(=O)[C@H](C)O	2040992	MRABAEUHTLLEML-LURJTMIESA-N	146.186	0.711	0	50	ACAA	endogenous,in-man
O=C(O)Cc1ccc(CO)cc1	2539238	FWZBPBKAANKOJQ-UHFFFAOYSA-N	166.176	0.806	0	50	ACAA	in-vitro
COC(=O)C1(N)Cc2ccccc2C1	2599278	UVMXRCKHFMQNJZ-UHFFFAOYSA-N	191.230	0.656	0	50	ACAA	biogenic,in-vitro
O=C1CNCCN1Cc1ccccc1	4202922	BNPCRHWMJSUKDM-UHFFFAOYSA-N	190.246	0.618	0	50	ACAA	in-vitro
CN(C)CCCCC(=O)O	4578717	UYZSNVLEDLCWGU-UHFFFAOYSA-N	145.202	0.803	0	50	ACAA	in-vitro
Cc1cc2c(N)ncnc2[nH]1	8764207	WZJGBNLTUIUHME-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	in-vitro
O=C(O)c1[nH]nc2c1CCC2	8996233	FCYBBDFUBSEGMX-UHFFFAOYSA-N	152.153	0.597	0	50	ACAA	
CSc1nc2[nH]cnc2c(=O)[nH]1	18054278	OTLARBCFYJPBDK-UHFFFAOYSA-N	182.208	0.368	0	50	ACAA	
CNCc1cnc(C)nc1	48349129	MKXZINXDIQPONN-UHFFFAOYSA-N	137.186	0.504	0	50	ACAA	in-vitro
COC(=O)C1(N)CCC1	54967478	SGXOPTPGZBLQAY-UHFFFAOYSA-N	129.159	0.041	0	50	ACAA	in-vitro
Cn1ncc(Br)c1CO	66322902	YLTQBUUGYXTAHV-UHFFFAOYSA-N	191.028	0.675	0	50	ACAA	in-vitro
COc1nccc(N2CCOCC2)n1	95495569	DKWWOPITKPJAEE-UHFFFAOYSA-N	195.222	0.322	0	50	ACAA	in-vitro
O=Cc1ccc(-c2nc(=O)o[nH]2)cc1	221133187	XBMSUNCPVYPPTH-UHFFFAOYSA-N	190.158	0.842	0	50	ACAA	
CC1(C)OCc2cnc(N)nc21	306217949	DUCVBBXFYRNNNT-UHFFFAOYSA-N	165.196	0.824	0	50	ACAA	
C1COC2(C[C@@H]3O[C@H]3C2)O1	514287140	UVCABEDLUSSYQX-WDSKDSINSA-N	142.154	0.291	0	50	ACAA	
CC1(c2nocc2C(=O)O)COC1	521400564	LQDDGECSSPCHRQ-UHFFFAOYSA-N	183.163	0.661	0	50	ACAA	
C=CC(=O)NCc1cnnn1CC	863970176	CMKDVRKLLUQQST-UHFFFAOYSA-N	180.211	0.100	0	50	ACAA	
CC1(C)OCC[C@]1(O)[C@@H](N)C1CC1	958527972	JVOGMLAVYOABQR-WPRPVWTQSA-N	185.267	0.654	0	50	ACAA	
OC[C@H]1CCNC12CCC2	1857780022	VVVMYLQMFYDXCK-SSDOTTSWSA-N	141.214	0.511	0	50	ACAA	
C=CC(=O)Nc1cc(C(=O)OC)no1	1875388385	ZCMPRLHXRCAUIR-UHFFFAOYSA-N	196.162	0.586	0	50	ACAA	
CNC1=NS(=O)(=O)c2ccccc21	78699	YETRYHHSQIVPAU-UHFFFAOYSA-N	196.231	0.355	0	50	ACAA	
O=C(O)C(=O)Nc1ccccc1	1679336	PQJZHMCWDKOPQG-UHFFFAOYSA-N	165.148	0.710	0	50	ACAA	
C[C@@H](O)CCCO	2504417	GLOBUAZSRIOKLN-RXMQYKEDSA-N	104.149	0.140	0	50	ACAA	
O=c1[nH]c2c([nH]1)CCCC2	2541034	KITZBYBFZNVHFR-UHFFFAOYSA-N	138.170	0.582	0	50	ACAA	in-vitro
NCc1c(N)cccc1F	4240288	KBIXYFABFIYSAU-UHFFFAOYSA-N	140.161	0.867	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	5134618	LNGJOYPCXLOTKL-RFZPGFLSSA-N	158.153	0.572	0	50	ACAA	in-vitro
O=S1(=O)CCNc2ccccc21	9596230	WYUFHUYMJXPXAO-UHFFFAOYSA-N	183.232	0.886	0	50	ACAA	
Oc1nc(S)c2[nH]cnc2n1	11612535	RJOXFJDOUQJOMQ-UHFFFAOYSA-N	168.181	0.347	0	50	ACAA	biogenic,in-vitro
COC(=O)[C@H](C)Cn1cccn1	12395876	HZAQNPYNRRIGDW-SSDOTTSWSA-N	168.196	0.692	0	50	ACAA	in-vitro
CN(C)CC1CCNCC1	16124104	SWQDHDJAIYSTRF-UHFFFAOYSA-N	142.246	0.548	0	50	ACAA	in-vitro
COCCc1noc([C@H]2CCCN2)n1	19089615	AIOJUNMIGBTXBF-SSDOTTSWSA-N	197.238	0.683	0	50	ACAA	
CC(C)n1cc(CO)cn1	19090273	CZKNSLLDUNVBJQ-UHFFFAOYSA-N	140.186	0.956	0	50	ACAA	in-vitro
CC(C)(C)N1C[C@@H](N)CC1=O	20440502	ZXKDFJHWRPDCJR-LURJTMIESA-N	156.229	0.345	0	50	ACAA	in-vitro
O=S(=O)(O)C1CCCC1	34722803	YAIKGZQRXQYYJZ-UHFFFAOYSA-N	150.199	0.817	0	50	ACAA	in-vitro
CCOC(=O)CC1COC1	45028286	GCHXUULRRZDDFC-UHFFFAOYSA-N	144.170	0.586	0	50	ACAA	in-vitro
CC[C@@H]1C[C@H](O)CCN1	83267434	LIRSPIMIGINGCJ-RNFRBKRXSA-N	129.203	0.509	0	50	ACAA	
OC[C@@]1(C(F)(F)F)CCNC1	83300751	PEQFBLZKNOHWSY-RXMQYKEDSA-N	169.146	0.521	0	50	ACAA	in-vitro
CCOC(=O)c1nc[nH]c1CN	91305671	TWRZLDQFXPGVSE-UHFFFAOYSA-N	169.184	0.045	0	50	ACAA	in-vitro
Nc1cc(F)ncc1C(=O)O	95707580	WNWPRDIDJSDJDG-UHFFFAOYSA-N	156.116	0.501	0	50	ACAA	in-vitro
Cc1noc([C@@H]2C[C@H]3CC[C@H]2N3)n1	136128971	DCXSASGOFIVZCG-BWZBUEFSSA-N	179.223	0.986	0	50	ACAA	
CCNC(=O)[C@@H](CN)C(F)(F)F	685945971	APNYYYSHLXSBRE-SCSAIBSYSA-N	184.161	0.260	0	50	ACAA	
C[C@H](NCCO)[C@H](O)c1ccccc1	1615761	WDGSTBTXYPCSLW-ONGXEEELSA-N	195.262	0.690	0	50	ACAA	in-vitro
N[C@@H]1CCCC1=O	1634144	XBPWUNNYJOLFGX-SCSAIBSYSA-N	99.133	0.067	0	50	ACAA	in-vitro
COC(=O)C[C@H](C)CC(=O)O	2032013	BYBMHSADRRMVHY-RXMQYKEDSA-N	160.169	0.660	0	50	ACAA	in-vitro
O=c1ccocc1	2041085	CVQUWLDCFXOXEN-UHFFFAOYSA-N	96.085	0.640	0	50	ACAA	in-vitro
CC1(C)CNC(=O)O1	4973064	OGUQHFXVADNTBU-UHFFFAOYSA-N	115.132	0.505	0	50	ACAA	in-vitro
Cc1n[nH]c2ncc(C(=O)O)cc12	12559600	LXSNZLZWYNZHEH-UHFFFAOYSA-N	177.163	0.965	0	50	ACAA	in-vitro
COC(=O)c1coc(C(=O)OC)c1	15219941	GZNZEMZRQVMDDH-UHFFFAOYSA-N	184.147	0.853	0	50	ACAA	
Cc1cccc2c1[C@H](N)C(=O)N2	15635530	DXMQUOQQGLIRSR-QMMMGPOBSA-N	162.192	0.947	0	50	ACAA	in-vitro
COc1ncc(O)cn1	19046004	PCZQRJXEHGOEJL-UHFFFAOYSA-N	126.115	0.191	0	50	ACAA	in-vitro
COC(=O)c1cc2cc(N)cnc2[nH]1	32914893	KBOWEPWOSHLMGE-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	
C[C@H]1CCC[C@H](CO)N1	33798842	ZIYHYFOCJMWAQY-NKWVEPMBSA-N	129.203	0.509	0	50	ACAA	
COc1ncc(C)cc1N	39051109	MHUGUFYRWAUTBP-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
CCOC(=O)CN(C)CCOC	39321039	LWNIBZYEXSCBHP-UHFFFAOYSA-N	175.228	0.128	0	50	ACAA	
O[C@@H]1CCOC[C@@H]2C[C@H]12	45070176	IQTOQSMCARQCRS-LYFYHCNISA-N	128.171	0.404	0	50	ACAA	
COC1(OC)CC(CN)C1	95743241	PZTFVEFPAHZROW-UHFFFAOYSA-N	145.202	0.344	0	50	ACAA	
C[C@@H]1CO[C@@H]2CNC[C@H]12	200651537	FGBWIJBYLCZIGJ-FSDSQADBSA-N	127.187	0.241	0	50	ACAA	
C[C@]1(C(F)F)CNC(=O)C1	1775955169	AXUWAPIMIUEVCV-ZCFIWIBFSA-N	149.140	0.778	0	50	ACAA	
O=C(O)c1cnccc1C1OCCO1	1775956652	IHVFMCLPXUUXKG-UHFFFAOYSA-N	195.174	0.825	0	50	ACAA	
OCCCSCCCO	1678123	QRQVZZMTKYXEKC-UHFFFAOYSA-N	150.243	0.484	0	50	ACAA	in-vitro
CCCOC(C)=O	1697403	YKYONYBAUNKHLG-UHFFFAOYSA-N	102.133	0.960	0	50	ACAA	endogenous,world
CCn1ncnc1[C@H](C)N	19092199	BSQRPRIGWJTGNY-YFKPBYRVSA-N	140.190	0.318	0	50	ACAA	in-vitro
CC(=O)NCCc1ccco1	33028532	CFHHYZSJVNNLPO-UHFFFAOYSA-N	153.181	0.958	0	50	ACAA	in-vitro
COC(=O)c1cncc(NC(C)=O)c1	39084050	LUGPHYQLAJRAHM-UHFFFAOYSA-N	194.190	0.827	0	50	ACAA	in-vitro
COC(=O)c1ccc(NN)cc1OC	39084202	MXCKEAQFFHNMTE-UHFFFAOYSA-N	196.206	0.767	0	50	ACAA	in-vitro
COC(=O)C=C1CCN(C)CC1	67175788	SBFUSEORPMHJFT-UHFFFAOYSA-N	169.224	0.811	0	50	ACAA	in-vitro
O=C(O)[C@H]1CNC[C@@H]1c1ccncc1	68949663	HALDKXLCWGGLRJ-BDAKNGLRSA-N	192.218	0.469	0	50	ACAA	
C1COC[C@@]2(C1)CCN2	78715316	YLIPWBZIBAGXLT-SSDOTTSWSA-N	127.187	0.529	0	50	ACAA	
O=C(O)c1cnn2ccc(O)nc12	91366463	BUPOQCSUQCCPAW-UHFFFAOYSA-N	179.135	0.133	0	50	ACAA	
CC(C)N1CCC[C@@H]1CN	95346837	GDRVIRMOAGAAGC-MRVPVSSYSA-N	142.246	0.818	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(CC)COCCN1	96024860	RSBDKXOBRNCNMQ-VIFPVBQESA-N	187.239	0.318	0	50	ACAA	in-vitro
O=C1NC[C@H]2CC[C@H]1C2	100993435	VIJCSXWSAGILRP-WDSKDSINSA-N	125.171	0.533	0	50	ACAA	in-vitro
C[C@H]1[C@@H](O)CN1C(=O)OC(C)(C)C	169804448	OBLFUJCDADLZAJ-BQBZGAKWSA-N	187.239	0.987	0	50	ACAA	in-vitro
O=C1N[C@H](C2CC2)[C@@]12CCCO2	238854778	PIPPXYYKUIIFFE-APPZFPTMSA-N	167.208	0.444	0	50	ACAA	
O=C(O)C1=N[C@@H](c2ncccn2)N=C1	261508571	USNHKOWJNQTSOL-ZETCQYMHSA-N	190.162	0.085	0	50	ACAA	
O=C1NC(=O)C2(CCC3(CC3)CC2)N1	606267413	NDUOXSRYYRPCPW-UHFFFAOYSA-N	194.234	0.919	0	50	ACAA	
NCC12CC(C(=O)O)(C1)C2	710676203	OMSDZSWHARMRFI-UHFFFAOYSA-N	141.170	0.200	0	50	ACAA	
Cc1nonc1CC(=O)N1CCC1	845105596	AKYYOAZNCDMPCC-UHFFFAOYSA-N	181.195	0.153	0	50	ACAA	
O[C@H]1C=C(Br)COC1	953117212	FVPUDSAWBMEFFC-YFKPBYRVSA-N	179.013	0.656	0	50	ACAA	
COC(=O)C12C[C@@H]3CC1(CN)C[C@@H]3C2	1857783407	MBHJOATXJUOLKS-JZVMUCMXSA-N	195.262	0.925	0	50	ACAA	
C[C@@]1(CO)C=CCCN1	1857783560	YBPQCBYWVBNGBS-ZETCQYMHSA-N	127.187	0.287	0	50	ACAA	
CC(=O)c1cnccn1	163730	DBZAKQWXICEWNW-UHFFFAOYSA-N	122.127	0.679	0	50	ACAA	endogenous,in-man
C[C@@](N)(Cc1ccc(O)cc1)C(=O)O	388131	NHTGHBARYWONDQ-SNVBAGLBSA-N	195.218	0.737	0	50	ACAA	aggregator,biogenic,in-man
O=CN1CCCCC1	388699	FEWLNYSYJNLUOO-UHFFFAOYSA-N	113.160	0.629	0	50	ACAA	endogenous,in-man
O=C(O)CCC(=O)N1CCCC1	397852	ADSJBLXBDQWPHY-UHFFFAOYSA-N	171.196	0.474	0	50	ACAA	in-vitro
NC[C@@H](O)c1ccccn1	2513176	FLYWNSMGGSBXLK-SSDOTTSWSA-N	138.170	0.074	0	50	ACAA	in-vitro
NC(=S)c1cnc[nH]1	2559873	CUOPCGNBQZKKNU-UHFFFAOYSA-N	127.172	0.044	0	50	ACAA	in-vitro
C[C@@H](OCc1ccccc1)[C@H](N)CO	2560048	GFXVOWGFPSJLNW-MWLCHTKSSA-N	195.262	0.911	0	50	ACAA	
COc1ccc(NCCO)cc1N	2565783	SBUMIGFDXJIPLE-UHFFFAOYSA-N	182.223	0.682	0	50	ACAA	in-vitro
CC(C)(C)NC1=CC(=O)OC1	5284069	FMUZZZICGRULSD-UHFFFAOYSA-N	155.197	0.815	0	50	ACAA	
COC(=O)c1nnc(-n2cccc2)[nH]1	8378101	WDKFHRLTPGKCHO-UHFFFAOYSA-N	192.178	0.382	0	50	ACAA	in-vitro
Cc1nc2nc(C)c(N)c(O)n2n1	9604815	ISUDSUKPJJOHQO-UHFFFAOYSA-N	179.183	0.029	0	50	ACAA	
COCCCn1cnnc1[C@H](C)N	19090559	KDSWXMLNEKTZHD-ZETCQYMHSA-N	184.243	0.334	0	50	ACAA	
On1cccn1	32603063	QVCIPIYWPSPRFA-UHFFFAOYSA-N	84.078	0.120	0	50	ACAA	
CC1(C)CC[C@@H](CO)O1	39221553	UUEPGNZTCLQDEJ-LURJTMIESA-N	130.187	0.936	0	50	ACAA	in-vitro
O=C(O)c1cccc2nc[nH]c(=O)c12	40448345	PYDJYFCOBRLDMO-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	
CCNc1nccc([C@@H]2CCNC2)n1	63772362	DIPVKVLCSRHYTC-MRVPVSSYSA-N	192.266	0.985	0	50	ACAA	
C[C@H]1COC[C@@H]1CO	66054517	QPINGVLALQINHU-WDSKDSINSA-N	116.160	0.261	0	50	ACAA	in-vitro
COc1ccc2c(n1)NCCN2	71791060	MGGIXOIFXXEQRZ-UHFFFAOYSA-N	165.196	0.928	0	50	ACAA	in-vitro
CC1(C)C=C(C(N)=O)C(C)(C)N1[O]	100020165	RUEXQFPLRRIFTI-UHFFFAOYSA-N	183.231	0.616	0	50	ACAA	
C[C@@H](O)[C]1[CH][CH][CH][CH]1	100090905	SPPDOJSGRIBDDI-ZCFIWIBFSA-N	109.148	0.772	0	50	ACAA	
COC(=O)[C@@H]1CCN[C@@H](C)C1	107455879	LMRCYTXOCDKRRY-NKWVEPMBSA-N	157.213	0.548	0	50	ACAA	
O=C1NCC[C@@]12CCCC21OCCO1	169794956	PQHIVTSPVONKMJ-VIFPVBQESA-N	197.234	0.420	0	50	ACAA	
COc1ccc2c(=O)nc(N)[nH]c2c1	214624266	QDZOJOIJLSSJRF-UHFFFAOYSA-N	191.190	0.514	0	50	ACAA	
CCn1nc(C)c(C=O)n1	238851188	FSOMDUWOVKREMM-UHFFFAOYSA-N	139.158	0.419	0	50	ACAA	
O=C1N[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@H]2C[C@@H]12	247960049	PXVPYHYSHODJCI-MPZDYKMXSA-N	161.204	0.553	0	50	ACAA	
CN1C[C@H]2CC[C@H]1[C@H](CO)C2	250557640	BMOYMDZLGPXCOZ-CIUDSAMLSA-N	155.241	0.709	0	50	ACAA	in-vitro
CCOC(=O)c1ncn2cccnc12	259814846	AAACGYHXZZHSMQ-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
CO[C@@H]1CCC12CNC2	606302419	LUMLTMIGTHQXNL-ZCFIWIBFSA-N	127.187	0.385	0	50	ACAA	
N[C@@H](CC1CC1)[C@@]1(O)CCCOC1	958528245	PCMAXLHZFUODEY-VHSXEESVSA-N	185.267	0.655	0	50	ACAA	
Cn1cc2c(C(N)=O)cccc2n1	1848351626	HMTNRSCZGLVGLC-UHFFFAOYSA-N	175.191	0.672	0	50	ACAA	
Nn1nnc2ccccc21	230381	JCXKHYLLVKZPKE-UHFFFAOYSA-N	134.142	0.145	0	50	ACAA	in-vivo
CCN(CC)C(C)=O	388233	AJFDBNQQDYLMJN-UHFFFAOYSA-N	115.176	0.875	0	50	ACAA	
N[C@H](Cc1cccc(O)c1)C(=O)O	392007	JZKXXXDKRQWDET-MRVPVSSYSA-N	181.191	0.347	0	50	ACAA	in-vitro
C[C@H](O)c1cccc[n+]1C	392600	VBBMNOCFPQTZOX-ZETCQYMHSA-N	138.190	0.564	0	50	ACAA	
C[C@@H]1C=CC[C@H](C(=O)O)[C@@H]1C(=O)O	2384768	ZPRXNOLDOXHXIQ-DSYKOEDSSA-N	184.191	0.984	0	50	ACAA	in-vitro
Cc1cc(S(=O)(=O)O)ccn1	6088379	FCKNSNOLDXDAHG-UHFFFAOYSA-N	173.193	0.637	0	50	ACAA	
C[C@@H]1CON=C1[N+](=O)[O-]	15784735	HWGLFPAIPZCULH-GSVOUGTGSA-N	130.103	0.243	0	50	ACAA	
Cc1nc(NC#N)[nH]c(=O)c1C	16884247	DKOWRUQELBFYFO-UHFFFAOYSA-N	164.168	0.280	0	50	ACAA	
COC(=O)[C@H]1CC(=O)N(C(C)C)C1	26422788	VEDZQKXBBVWZHO-ZETCQYMHSA-N	185.223	0.416	0	50	ACAA	in-vitro
CCC1=C(C(=O)O)C(=O)OC1	43198789	JJTHNLNUDZRWHV-UHFFFAOYSA-N	156.137	0.334	0	50	ACAA	
CCCN1CCC(C(N)=O)CC1	60046874	DNBUALMNLLJERK-UHFFFAOYSA-N	170.256	0.594	0	50	ACAA	
Nc1ncc(F)cc1CCCO	66054240	ZNQMOTDBLGEOIA-UHFFFAOYSA-N	170.187	0.728	0	50	ACAA	
COC(=O)[C@@]1(C)CCCCN1	66323528	ZAPUGMTZFAFQMT-MRVPVSSYSA-N	157.213	0.692	0	50	ACAA	in-vitro
O=C(O)c1n[nH]nc1C(F)(F)F	75395296	KUDUCYMVMGREMJ-UHFFFAOYSA-N	181.073	0.522	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)[C@H]1CCOC2(CCC2)C1	86904099	GNLBTSUUPGNIPG-JGVFFNPUSA-N	199.250	0.748	0	50	ACAA	
Cc1c[n+]([O-])c(Cl)cc1N	95494852	FCNROIASUQCJAC-UHFFFAOYSA-N	158.588	0.864	0	50	ACAA	
NC[C@H]1CC[C@@H](CN)CC1	100055208	OXIKYYJDTWKERT-ZKCHVHJHSA-N	142.246	0.710	0	50	ACAA	
COC(=O)C(C(=O)OC)C1CC1	136821937	JWHDPZQTEMPPLH-UHFFFAOYSA-N	172.180	0.359	0	50	ACAA	
O[C@H]1C[C@@H]2[C@@H]3C=C[C@@H]3[C@H]12	216406166	HJPVPWWTCXGCNP-OMKQZNDVSA-N	122.167	0.799	0	50	ACAA	
CN[C@@H](CC(F)(F)F)C(=O)O	218389422	WGCJSAVBYODFBK-VKHMYHEASA-N	171.118	0.611	0	50	ACAA	
O=C(O)[C@@H]1CC2(CCNCC2)CO1	238682950	NLLPTHLUWIPXCQ-ZETCQYMHSA-N	185.223	0.230	0	50	ACAA	
C[C@@H]1CCNCC[C@@]1(C)O	253612737	IXECQSOXTHJZIH-HTQZYQBOSA-N	143.230	0.757	0	50	ACAA	
Cc1cc(=O)cc(O)n1C[C@H](C)O	1547205782	FVVALDDAIOVOCN-ZETCQYMHSA-N	183.207	0.243	0	50	ACAA	
CC(C)(C)C(=O)NCC(=O)O	3491486	RTRUEBYROMJFNU-UHFFFAOYSA-N	159.185	0.233	0	50	ACAA	in-vitro
OC[C@H]1CC1(F)F	4290578	XOLSMTBBIZDHSG-GSVOUGTGSA-N	108.087	0.634	0	50	ACAA	
N=C(N)NC(=N)Nc1ccc(F)cc1	5785456	NOLAUIXZGNESCX-UHFFFAOYSA-N	195.201	0.655	0	50	ACAA	in-vitro
CNC1=NC[C@H](C)S1	8298841	RMUKYRGITOHRGW-BYPYZUCNSA-N	130.216	0.697	0	50	ACAA	in-vitro
NC(=O)Cc1cnc2ccccn12	31319670	NSJOHWXCJYNOSF-UHFFFAOYSA-N	175.191	0.362	0	50	ACAA	
CC(=O)c1ccncc1O	39068802	REYSBWKWFPSDDR-UHFFFAOYSA-N	137.138	0.990	0	50	ACAA	in-vitro
C[C@]1(C(=O)O)CCCNC1	59270629	DEMOKNSWMVAJPZ-ZETCQYMHSA-N	143.186	0.461	0	50	ACAA	in-vitro
COc1ccc(CO)c(CO)c1	66325578	MGCMGVSCUAVGLK-UHFFFAOYSA-N	168.192	0.680	0	50	ACAA	
O=C1CCC2(CCNCC2)N1	71372402	UXPXPVHFEUNLBQ-UHFFFAOYSA-N	154.213	0.019	0	50	ACAA	in-vitro
CN1CCC[C@@H]2CNC[C@H]21	82410178	QVLUVOZDWSAEIP-HTQZYQBOSA-N	140.230	0.300	0	50	ACAA	in-vitro
CCO[C@H](C(=O)O)C1CCOCC1	147884518	MXDDTFJWCUTOSQ-QMMMGPOBSA-N	188.223	0.903	0	50	ACAA	in-vitro
CO[C@@H]1CCN[C@H]1C	148889693	MYIPSYQOUBCKFD-NTSWFWBYSA-N	115.176	0.383	0	50	ACAA	
COC1(OC)CC(C)(CN)C1	238360226	WUKCGZVFHLHNNA-UHFFFAOYSA-N	159.229	0.734	0	50	ACAA	
CO[C@@H]1[C@@H]2C[C@H]3[C@H](CN[C@H]31)C2	238855901	TZOOLEYBBCCZBO-OAHBRNHXSA-N	153.225	0.629	0	50	ACAA	in-vitro
C=CC(=O)N1CC[C@]12CCOC2	888098808	UXMHVPVTGMNTBF-SECBINFHSA-N	167.208	0.564	0	50	ACAA	
C=CC(=O)NC1(c2nc(C)no2)CC1	1338395490	TVQIEEPKZMTGOX-UHFFFAOYSA-N	193.206	0.669	0	50	ACAA	
NC1CC2(C1)[C@@H](C(=O)O)C2(F)F	1535543583	CTMDPOXILTUJTM-NHTYNGABSA-N	177.150	0.444	0	50	ACAA	
N[C@H]1C[C@H](C(=O)O)C12CCC2	1857783120	RLCGTKRTCZUOOS-RITPCOANSA-N	155.197	0.589	0	50	ACAA	
CCN1CCOC2(CCC(N)CC2)C1	1875284433	ZHFPFMPJOBOHOL-UHFFFAOYSA-N	198.310	0.979	0	50	ACAA	
C[C@](N)(Cc1cccc(O)c1)C(=O)O	85989	CAHPJJJZLQXPKS-JTQLQIEISA-N	195.218	0.737	0	50	ACAA	biogenic,in-vitro
CC[C@@H](C)[C@H](O)C(=O)O	402950	RILPIWOPNGRASR-UHNVWZDZSA-N	132.159	0.478	0	50	ACAA	in-vitro
OC(CF)CF	1577576	PVDLUGWWIOGCNH-UHFFFAOYSA-N	96.076	0.286	0	50	ACAA	in-vitro
COc1nc(N)nc(NC(C)(C)C)n1	2516864	HSYISQLUXXBNFW-UHFFFAOYSA-N	197.242	0.673	0	50	ACAA	in-vitro
Cc1nc(CO)c(C)o1	4271710	YURZVIJMKNBRIC-UHFFFAOYSA-N	127.143	0.784	0	50	ACAA	
CC(C)(C)OC(=O)[C@H]1CCC(=O)N1	14620157	QXGSPAGZWRTTOT-ZCFIWIBFSA-N	185.223	0.607	0	50	ACAA	
CN1CCN(Cc2cccnc2)CC1	19810227	ZKLUNOGQZQZPGA-UHFFFAOYSA-N	191.278	0.829	0	50	ACAA	
Cc1noc(CSCC(=O)O)n1	20253563	PMVBDCGUQYNZPY-UHFFFAOYSA-N	188.208	0.696	0	50	ACAA	in-vitro
CCCN1CC[C@H](N)C1	31996775	QQBSLNKWDXZLKL-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
CCCO[C@H](C)C(=O)O	34305439	CPCVNVLTHQVAPE-RXMQYKEDSA-N	132.159	0.886	0	50	ACAA	in-vitro
COC(=O)[C@]1(C)CCCCN1	39072928	ZAPUGMTZFAFQMT-QMMMGPOBSA-N	157.213	0.692	0	50	ACAA	in-vitro
CCOC(=O)C1=C(C)NN[C@H](C)C1	44124115	QLYPIJORDPJRFY-ZCFIWIBFSA-N	184.239	0.710	0	50	ACAA	
COC(=O)c1nnc(C)o1	85223433	CTSJDHGAPMBMAR-UHFFFAOYSA-N	142.114	0.165	0	50	ACAA	
C[C@H]1COC[C@@H](CC(=O)O)O1	137254710	DULDIFHRRJDMTR-NTSWFWBYSA-N	160.169	0.265	0	50	ACAA	
O=C1O[C@H]2C[C@H]3C[C@@H]1[C@H]2C3	196495250	ARGGOKUVIPUXPJ-GBNDHIKLSA-N	138.166	0.958	0	50	ACAA	
CN1C(=O)[C@@H]2[C@H]3CC[C@@](C)(O3)[C@@H]2C1=O	216259581	PUSDAQCRYSQTSB-QGOVLLJGSA-N	195.218	0.169	0	50	ACAA	
C=CC(=O)N1C[C@@H](O)C[C@@H]1C1CC1	1776005051	YZQJKEFZVLASSW-DTWKUNHWSA-N	181.235	0.544	0	50	ACAA	
Cc1n[nH]c(C)c1C(=O)O	158520	IOOWDXMXZBYKLR-UHFFFAOYSA-N	140.142	0.725	0	50	ACAA	in-vitro
Oc1ccc2nonc2c1	161315	YTXFOSVCYYHADT-UHFFFAOYSA-N	136.110	0.928	0	50	ACAA	
CCOC(=O)[C@H]1CCC[C@H]1O	395632	IIFIGGNBUOZGAB-NKWVEPMBSA-N	158.197	0.711	0	50	ACAA	in-vitro
COc1ccc([C@H](O)C(=O)O)cc1	409302	ITECRQOOEQWFPE-QMMMGPOBSA-N	182.175	0.813	0	50	ACAA	in-vitro
COc1ncnc(OC)c1C(C)=O	436652	LAPSNRHJNYFYPH-UHFFFAOYSA-N	182.179	0.696	0	50	ACAA	
Nc1nc(C2CCC2)n[nH]1	2576105	FZFDWTMNAIGNKZ-UHFFFAOYSA-N	138.174	0.654	0	50	ACAA	
Cc1noc([C@H]2CCCNC2)n1	4520810	MPYNENJKQSNBDF-ZETCQYMHSA-N	167.212	0.845	0	50	ACAA	in-vitro
COC(=O)C1(CN)CCCC1	14007543	OGHFBRUKGNNLRN-UHFFFAOYSA-N	157.213	0.679	0	50	ACAA	in-vitro
Nc1ncnc2nc3ccccc3n12	14988369	OTDQOKVNUPSUAI-UHFFFAOYSA-N	185.190	0.860	0	50	ACAA	
CC(C)(C)CC(=O)N1CCNCC1	20282511	AXTVUKIOKILONV-UHFFFAOYSA-N	184.283	0.854	0	50	ACAA	
CCC1(CCN)OCCO1	34566767	XBJOWTKIJYWPTA-UHFFFAOYSA-N	145.202	0.488	0	50	ACAA	in-vitro
c1cnc(-c2ncn[nH]2)cn1	38876156	UVERQPQFEHVFEB-UHFFFAOYSA-N	147.141	0.262	0	50	ACAA	
CCOC(=O)C1(C)CCNCC1	39351813	YWXSWDQLJWHKMW-UHFFFAOYSA-N	171.240	0.939	0	50	ACAA	in-vitro
OCCCNc1ccnc(Cl)n1	39385983	VKJXZBFICQTCHJ-UHFFFAOYSA-N	187.630	0.924	0	50	ACAA	
O=C(O)CCc1nc(Cl)n[nH]1	49584929	UYZDCYGGFIDYCL-UHFFFAOYSA-N	175.575	0.475	0	50	ACAA	in-vitro
Cc1ncoc1C(=O)O	49585028	ZIXUNDOOBLSXPE-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	
Cc1nnc(O)s1	66324383	FGLWYEULLSTVMA-UHFFFAOYSA-N	116.145	0.552	0	50	ACAA	in-vitro
COC(=O)CC[C@]1(C)CCC(=O)N1	71773432	RHMMGTKQWHTOMG-VIFPVBQESA-N	185.223	0.608	0	50	ACAA	
CNC(=O)c1ccc(O)cc1F	75852465	TVQDSLFVVSYIQF-UHFFFAOYSA-N	169.155	0.891	0	50	ACAA	
O=C(O)c1cnc2cnccn12	82404739	FXBLRUPBVBHCTR-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	
CNNCc1cccnc1	95917788	VHOLJUKUNARXCN-UHFFFAOYSA-N	137.186	0.306	0	50	ACAA	
O=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	100008982	GPIUUMROPXDNRH-VWDOSNQTSA-N	163.176	0.081	0	50	ACAA	in-man
N[C@H]1C[C@@H]2C[C@@H]2C1	104637084	HAEHSFVDBQNHOX-FPFOFBBKSA-N	97.161	0.744	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCC[C@H]2CNC[C@@H]21	205542004	MWWXUPBDUJCOLX-LPEHRKFASA-N	168.284	0.936	0	50	ACAA	
COc1ncnc2cc(C(=O)O)oc12	224970004	BFINEDABYOVUMR-UHFFFAOYSA-N	194.146	0.930	0	50	ACAA	
CC1(C)C[C@@H]1c1nnc2n1CCNC2	232881316	BQPFVUWOYJQVLN-SSDOTTSWSA-N	192.266	0.895	0	50	ACAA	
C[C@H]1CN(C)CC[C@H]1O	238461086	AHALXAANVVOASS-NKWVEPMBSA-N	129.203	0.319	0	50	ACAA	
CC(=O)N1C[C@H]2CC[C@H]2C1	711245562	YRGKIBHEDNLBCW-OCAPTIKFSA-N	139.198	0.875	0	50	ACAA	
COC(=O)C[C@@H]1CC(C)(C)CN1	1535641974	VMNPGGUKQLOZMX-SSDOTTSWSA-N	171.240	0.938	0	50	ACAA	
N[C@@H]1[C@@H](C(=O)O)[C@H]2CCC[C@@H]12	1775955646	NGAOEHCAPJHEPT-VZFHVOOUSA-N	155.197	0.444	0	50	ACAA	
FC1(F)[C@H]2CCNC[C@]21F	1875347823	XNZGWWVUXHWLFZ-WHFBIAKZSA-N	151.131	0.953	0	50	ACAA	
COCc1nc(-c2cc[nH]n2)nn1C	2100545043	ONGKUOOKQQTECK-UHFFFAOYSA-N	193.210	0.352	0	50	ACAA	
NC12CC(C[C@H]1C(=O)O)C2	2325880182	XXMLPBGFWWIWRG-DGLNKRQFSA-N	141.170	0.198	0	50	ACAA	
Cn1cnc2c(N)nc(Cl)nc21	6072445	XBMKMJLOOAHOKH-UHFFFAOYSA-N	183.602	0.599	0	50	ACAA	in-vitro
NC[C@H](CO)Cc1ccco1	11978326	YJBJHOJKHDSICH-SSDOTTSWSA-N	155.197	0.389	0	50	ACAA	in-vitro
NC(=O)CCCCC(=O)O	13538895	NOIZJQMZRULFFO-UHFFFAOYSA-N	145.158	0.117	0	50	ACAA	in-vitro
COC(C)(C)C(=O)O	14000346	BKBZFJRHYSCZQA-UHFFFAOYSA-N	118.132	0.496	0	50	ACAA	in-vitro
CCCN1CCC[C@H](N)C1	32445512	DXTMBWZGZFPDLS-QMMMGPOBSA-N	142.246	0.820	0	50	ACAA	in-vitro
COc1cncnc1OC	34171744	QPVFIUWVJFFMGQ-UHFFFAOYSA-N	140.142	0.494	0	50	ACAA	
CNC[C@H]1CCCOC1	38045929	SFDNBVAIWWHHQN-SSDOTTSWSA-N	129.203	0.632	0	50	ACAA	in-vitro
CON(C)C(=O)C1CCC1	39064237	HKNFUJIVKFTWJB-UHFFFAOYSA-N	143.186	0.806	0	50	ACAA	in-vitro
COC(=O)c1n[nH]c(N)c1Cl	42384311	IMRRCYCWOKFZGG-UHFFFAOYSA-N	175.575	0.432	0	50	ACAA	
CNC(=O)C1CCC1	70186710	IOLREVKITJLZPU-UHFFFAOYSA-N	113.160	0.533	0	50	ACAA	
Cc1cccc2c1NC(=O)[C@@H]2N	85588031	KAOBWWMVOBYGHK-SSDOTTSWSA-N	162.192	0.947	0	50	ACAA	in-vitro
O=C1[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@H]2[C@H]1[C@H]3[C@@H]42	101133031	WTUFOKOJVXNYTJ-CQVRTDEVSA-N	174.199	0.512	0	50	ACAA	
O=C(NCCO)[C@@H]1C[C@@H]2C=C[C@H]1C2	101543143	SOBKSPRFLXNMAI-HRDYMLBCSA-N	181.235	0.307	0	50	ACAA	
CO[C@@H](C(=N)N)C1CC1	131026287	ZHLUOBUQONWVAJ-RXMQYKEDSA-N	128.175	0.347	0	50	ACAA	
COC(=O)c1sc(C=O)cc1N	144849022	NGGDLRMKSBBWKQ-UHFFFAOYSA-N	185.204	0.929	0	50	ACAA	
c1ccc([C@]23CNC[C@H]2C3)nc1	147216065	CRXNWFJQCMBRJA-PSASIEDQSA-N	160.220	0.943	0	50	ACAA	
C[C@]1(O)CS(=O)(=O)c2ccccc21	196030675	FFPSODOPRLCEAD-VIFPVBQESA-N	198.243	0.681	0	50	ACAA	
CCOC1CC2(C1)C[C@H]2N	233734119	CBHDSACRSOYDOU-ZUEIMRROSA-N	141.214	0.903	0	50	ACAA	
C1C[C@H](CC[C@H]2CCNC2)CN1	238033893	ROZPUZSGMPMUQE-UWVGGRQHSA-N	168.284	0.986	0	50	ACAA	
O=C(O)[C@@]1(C(F)F)CCNC1	238853051	IDWOXIDTJICYMU-LURJTMIESA-N	165.139	0.316	0	50	ACAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)[C@H]2O[C@@H]12	239030632	CDIVHOHRKOWDBQ-WVWMLWNASA-N	190.198	0.344	0	50	ACAA	
COC(=O)c1ccc2c(O)ncnn12	259866090	AALWSQGISTWDGK-UHFFFAOYSA-N	193.162	0.222	0	50	ACAA	
C=CC(=O)N[C@@H]1CCOC[C@@H]1C	301036605	UIEDGDYPEYVHTC-JGVFFNPUSA-N	169.224	0.714	0	50	ACAA	
C=CC(=O)NCCc1cn(C)cn1	313262954	CSPSZSVAKPLIIW-UHFFFAOYSA-N	179.223	0.265	0	50	ACAA	
C=CC(=O)NCCc1ccns1	709884374	YINCXNVQQDQBEO-UHFFFAOYSA-N	182.248	0.988	0	50	ACAA	
CN(C)[C@H]1CCNC2(CC2)C1	1536220436	IVRRROFUAAFWON-QMMMGPOBSA-N	154.257	0.833	0	50	ACAA	
NC[C@@H]1CCC2(CCC2)[C@@H]1O	1536221849	KLQMCEOOVRLUGR-JGVFFNPUSA-N	155.241	0.886	0	50	ACAA	
CO[C@H]1C[C@H](NC2=N[C@H](C)CN2C)C1	1776004038	LQVGCMZSEOENGB-IWSPIJDZSA-N	197.282	0.443	0	50	ACAA	
C=CC(=O)N1C[C@@H](CO)[C@H](C2CC2)C1	1776005043	YRZREPYIUPXGEH-UWVGGRQHSA-N	195.262	0.649	0	50	ACAA	
OB1OCCc2ccc(F)cc21	1857786144	WDIKFIATEBVAGQ-UHFFFAOYSA-N	165.960	0.086	0	50	ACAA	
CN(C)[C@H]1CCCC[C@@H]1O	1677382	UFUVLAQFZSUWHR-YUMQZZPRSA-N	143.230	0.852	0	50	ACAA	in-vitro
Cc1noc([C@H]2CCNC2)n1	12359742	AMTJXKSIHPLYQB-LURJTMIESA-N	153.185	0.455	0	50	ACAA	in-vitro
CC[C@@H](CN)n1cccn1	12398175	ZWOBJXUYGIUPGC-ZETCQYMHSA-N	139.202	0.793	0	50	ACAA	
COC(=O)c1cccc(N)n1	15021225	OHIHEJTUXNQOPM-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	
NC1=NCCS1	18354955	REGFWZVTTFGQOJ-UHFFFAOYSA-N	102.162	0.048	0	50	ACAA	in-vivo
CC(C)c1nc(C(N)=O)c(N)[nH]1	36040050	QKQLQQHDKJCDIK-UHFFFAOYSA-N	168.200	0.214	0	50	ACAA	in-vitro
CCCc1cnc(=O)[nH]c1	39053018	MXSNTJDGJBXLHR-UHFFFAOYSA-N	138.170	0.722	0	50	ACAA	
COC(=O)[C@H]1C[C@@H](O)C1(C)C	39060178	CXBVPPWGWUOBMX-PHDIDXHHSA-N	158.197	0.566	0	50	ACAA	in-vitro
Cc1ncc(CN2CCNCC2)s1	49533897	JBVOQOLBRWVANK-UHFFFAOYSA-N	197.307	0.857	0	50	ACAA	in-vitro
Cc1cn2c(n1)CNCC2	62088732	VJISEYLRRDUZHP-UHFFFAOYSA-N	137.186	0.295	0	50	ACAA	in-vitro
NC(=O)CCc1cc(Cl)no1	66442609	GWNCFXTWACWKTR-UHFFFAOYSA-N	174.587	0.746	0	50	ACAA	
CNCc1ccnc(SC)n1	82854677	IKPHLPMXEUSURN-UHFFFAOYSA-N	169.253	0.918	0	50	ACAA	
CC(C)(C)OC(=O)N1CC[C@H]2NC[C@H]21	95630794	WFUBKOZDTGFCJO-HTQZYQBOSA-N	198.266	0.968	0	50	ACAA	in-vitro
Cc1ccnnc1CN	95743166	FKZGBUUSOKEAIC-UHFFFAOYSA-N	123.159	0.244	0	50	ACAA	
Cc1cc(C(=O)O)c(O)cn1	96904985	PZFCGNPCQFHNCX-UHFFFAOYSA-N	153.137	0.794	0	50	ACAA	in-vitro
C[C@H]1CNCC1(F)F	107263040	RFVCPSBRCPBAFS-BYPYZUCNSA-N	121.130	0.861	0	50	ACAA	in-vitro
C#CCOC(=O)C1(C)COC(=O)OC1	113418855	KVFXZMLGZVYVHE-UHFFFAOYSA-N	198.174	0.336	0	50	ACAA	
NCCn1ccc(-c2ccccn2)n1	225521235	AVQGPLFXBWQOJQ-UHFFFAOYSA-N	188.234	0.904	0	50	ACAA	
NCC1(c2ncno2)CC1	230716578	XWFOGRSJKBTDTK-UHFFFAOYSA-N	139.158	0.060	0	50	ACAA	
COCC1(CC(=O)O)CCOCC1	259620997	FJAHMRJGNSETQE-UHFFFAOYSA-N	188.223	0.904	0	50	ACAA	
Cc1ccc(COCC(=O)O)cn1	405535966	DPJIDDWJNGJFNT-UHFFFAOYSA-N	181.191	0.991	0	50	ACAA	
CC(C)C[C@H](N)[C@@]1(O)CCOC1	958528551	QKHPZDOOURNZPT-DTWKUNHWSA-N	173.256	0.511	0	50	ACAA	
O=C1NCCC[C@@]12CC2(F)F	1536221400	BMTDJDNJZHRYBM-ZCFIWIBFSA-N	161.151	0.922	0	50	ACAA	
CN(C)c1nc(-c2cccn2C)n[nH]1	1775987512	MJCCENNIYRAGLX-UHFFFAOYSA-N	191.238	0.876	0	50	ACAA	
C[C@H]1NCCC[C@]12CCCNC2=O	1800411757	NPGJXPJRSDCYDF-SCZZXKLOSA-N	182.267	0.655	0	50	ACAA	
O=Cc1cccc(C=O)n1	160529	PMWXGSWIOOVHEQ-UHFFFAOYSA-N	135.122	0.707	0	50	ACAA	in-vitro
COC(=O)[C@H](NC(C)=O)C(C)C	388907	KCHNPFJMSOGXIT-SSDOTTSWSA-N	173.212	0.320	0	50	ACAA	in-vitro
c1ccn2nnnc2c1	1587624	BPDSGGQFORKTMY-UHFFFAOYSA-N	120.115	0.124	0	50	ACAA	in-vitro
NCCCCCN1CCOCC1	4226780	ZFJWLGSTGJGINS-UHFFFAOYSA-N	172.272	0.448	0	50	ACAA	
Nc1nnc(CCN2CCCC2)s1	4502611	QNKZCBMXVDBJOA-UHFFFAOYSA-N	198.295	0.759	0	50	ACAA	in-vitro
C[C@H](CCCC(=O)O)C(=O)O	6662113	JZUMVFMLJGSMRF-RXMQYKEDSA-N	160.169	0.962	0	50	ACAA	in-man
CCOC(=O)c1cn(C)nc1N	17352066	PVPKAOUYPAEICK-UHFFFAOYSA-N	169.184	0.179	0	50	ACAA	in-vitro
NCC1(CN2CCCC2)CC1	19092435	HKRKCEYPGZUQAP-UHFFFAOYSA-N	154.257	0.821	0	50	ACAA	in-vitro
Cn1c(=N)n(CCO)c2ccccc21	19757600	FEUARHYOXQCMGQ-UHFFFAOYSA-N	191.234	0.452	0	50	ACAA	
CNc1ncccc1N	19770005	COANMWJRJDRXNS-UHFFFAOYSA-N	123.159	0.706	0	50	ACAA	
Cn1[nH]c(C2CC2)cc1=O	20780205	DFMGFFMFDKIPBF-UHFFFAOYSA-N	138.170	0.591	0	50	ACAA	
Nc1cc(-n2cnnc2)ccc1F	21953216	WXILGCWARVMDQB-UHFFFAOYSA-N	178.170	0.989	0	50	ACAA	in-vitro
Cc1cccc2nc(N)[nH]c(=O)c12	25971229	HPKALMHHISYAFQ-UHFFFAOYSA-N	175.191	0.814	0	50	ACAA	
NCCCc1ncc[nH]1	36912373	HQNOODJDSFSURF-UHFFFAOYSA-N	125.175	0.301	0	50	ACAA	
CCOC(=O)[C@@H]1CC[C@H](O)CO1	59330798	ZEJKVCZXCLPEPS-BQBZGAKWSA-N	174.196	0.089	0	50	ACAA	
CC1(C)CCC[C@@]1(O)CN	86866848	YIFCNTAAVCXKBG-MRVPVSSYSA-N	143.230	0.886	0	50	ACAA	
COC1(OC)CC(C)(C(=O)O)C1	95743341	IFTGAPGNKSGXOF-UHFFFAOYSA-N	174.196	0.860	0	50	ACAA	in-vitro
O=C1C[C@@H]2[C@@H]3[C@H]4[C@@H]5CC(=O)[C@@H]([C@H]14)[C@H]2[C@@H]35	104291643	KNGUUABQLYGHKC-MCBGJEBTSA-N	188.226	0.902	0	50	ACAA	
O[C@H]1[C@H]2[C@H]3C[C@H]1[C@H]1C[C@@H]3[C@@H](O)[C@H]21	104291727	SPKXYVYIEGWWOZ-ZCBQYOPASA-N	166.220	0.240	0	50	ACAA	
O=c1[nH]nccc1C(F)(F)F	138628699	HAKAYTVRYJYKGH-UHFFFAOYSA-N	164.086	0.789	0	50	ACAA	
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2CC1	144978591	RKZPDFAYYJDHJH-DKXJUACHSA-N	177.203	0.471	0	50	ACAA	
CC(C)(N)CNC(=O)NC1CCCC1	168380418	RZLWJOPRSGGQAS-UHFFFAOYSA-N	199.298	0.966	0	50	ACAA	
CCOC(=O)[C@H](F)[C@@H]1CCNC1	260944085	ZVUDYIXTIYAWSV-RNFRBKRXSA-N	175.203	0.497	0	50	ACAA	
CCOC(=O)[C@@H](F)[C@@H]1CCNC1	260944642	ZVUDYIXTIYAWSV-RQJHMYQMSA-N	175.203	0.497	0	50	ACAA	
CN(C)[C@@H]1[C@H]2CC[C@H]1NC2	601012609	SKGCQDMEKNFJJD-XLPZGREQSA-N	140.230	0.298	0	50	ACAA	
C[C@@H]1SCC[C@]1(O)[C@H](N)C1CC1	958528004	LUQCRJYGQUNCGS-NBEYISGCSA-N	187.308	0.980	0	50	ACAA	
CN(C)C[C@H]1C=CCN1	1857783311	AQSTVBZAFGRSOA-SSDOTTSWSA-N	126.203	0.076	0	50	ACAA	
CC[C@](C)(O)C(=O)O	330160	MBIQENSCDNJOIY-YFKPBYRVSA-N	118.132	0.232	0	50	ACAA	endogenous,in-man
COCCOCCOCCOC	1693863	YFNKIDBQEZZDLK-UHFFFAOYSA-N	178.228	0.312	0	50	ACAA	in-vivo
NC(=O)/C=C/C(F)(F)F	2556478	UUJWVXVMQOGZID-OWOJBTEDSA-N	139.076	0.590	0	50	ACAA	in-vitro
C[C@@H]1CNCC[C@H]1C(=O)O	4202442	WLGOHASCUQHBRC-PHDIDXHHSA-N	143.186	0.317	0	50	ACAA	
Cn1cc(Cl)c(C(=O)O)n1	4253096	BZFXEYAWDBWTSY-UHFFFAOYSA-N	160.560	0.772	0	50	ACAA	
COc1ccc(N)c(CO)c1	19872886	HWUGOLZPDIJNFX-UHFFFAOYSA-N	153.181	0.770	0	50	ACAA	in-vitro
CNC(=O)c1ccc(OC)c(N)c1	20155880	CVHPIJMGKHFYAZ-UHFFFAOYSA-N	180.207	0.637	0	50	ACAA	in-vitro
O=c1[nH]ccc2c1CCNC2	24624491	JRVUVVBQMXFJTH-UHFFFAOYSA-N	150.181	0.021	0	50	ACAA	in-vitro
O=C1NCCc2[nH]ccc21	28970296	WOELPIAAQNOJDS-UHFFFAOYSA-N	136.154	0.301	0	50	ACAA	in-vitro
OCc1ccc(-n2cccn2)nc1	34841505	VJGBDROPWUIYLD-UHFFFAOYSA-N	175.191	0.760	0	50	ACAA	in-vitro
CNCc1nc(=O)c2sccc2[nH]1	35604901	VAKLVFWIPXBEGM-UHFFFAOYSA-N	195.247	0.704	0	50	ACAA	in-vitro
C[C@@H]1CN(C)[C@H](C)C[C@@H]1N	36907423	QDZDLPPKTNOOAE-PRJMDXOYSA-N	142.246	0.674	0	50	ACAA	in-vitro
CN(C)c1ccc(N)c(C(N)=O)c1	39271609	BKIBPJMQGQSAGT-UHFFFAOYSA-N	179.223	0.434	0	50	ACAA	in-vitro
O=Cc1cnc2c(c1)OCCO2	39617106	OZNRIAMVJSYDHX-UHFFFAOYSA-N	165.148	0.665	0	50	ACAA	in-vitro
O=C1COc2c(cccc2C(=O)O)N1	44068818	GFIIVSMKGXZHJK-UHFFFAOYSA-N	193.158	0.716	0	50	ACAA	in-vitro
CCOC(=O)C1(O)CCOCC1	45027776	AUYSFQYSYIJHAC-UHFFFAOYSA-N	174.196	0.091	0	50	ACAA	
CCc1nccnc1N	60203014	RFYCVSAKGBHBFO-UHFFFAOYSA-N	123.159	0.621	0	50	ACAA	
COC(=O)c1c[nH]c2ncc(N)cc12	96024140	CULRUGBWHKMLGM-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
COc1cnc(OC)c(N)c1	104529592	DNNHEALKXSHMRO-UHFFFAOYSA-N	154.169	0.681	0	50	ACAA	
CO[C@@H](C(=O)O)C1CCNCC1	149088565	RKPIWBBFIWZFQI-SSDOTTSWSA-N	173.212	0.086	0	50	ACAA	
CC[C@@]1(C)N=C(S)NC1=O	169008624	WKFQXOGNHRXJIM-ZCFIWIBFSA-N	158.226	0.571	0	50	ACAA	
CC(=O)O[C@H]1C(=O)O[C@@H]2C=CC[C@H]21	214483055	QNDUHPHZLOTUIJ-BWZBUEFSSA-N	182.175	0.420	0	50	ACAA	
CN(C)C[C@H]1C[C@@H](N)C1	238326894	MHDLYGZGESVSMA-LJGSYFOKSA-N	128.219	0.285	0	50	ACAA	
COC(=O)c1ncoc1CCC(=O)O	238365943	NCCOWKVRSZTZNY-UHFFFAOYSA-N	199.162	0.478	0	50	ACAA	
CO[C@@H]1CC[C@H]1N	238856674	WUELCKYQWFSJNE-RFZPGFLSSA-N	101.149	0.123	0	50	ACAA	
O[C@H]1C[C@@H](N2CCCCC2)C1	307326680	NIOYFQVBELNXQW-DTORHVGOSA-N	155.241	0.996	0	50	ACAA	
N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21	584880008	VCSMEGCTNQNUCY-RZUNNTJFSA-N	123.199	0.990	0	50	ACAA	
CC1(C)CNCC[S@]1(=N)=O	1857780004	ROZBIBMOFQUHTE-JTQLQIEISA-N	162.258	0.415	0	50	ACAA	
OC[C@H]1COc2ccccc2O1	39860	GWQOQQVKVOOHTI-ZETCQYMHSA-N	166.176	0.819	0	50	ACAA	in-vitro
N=C(N)C1CCC1	1433060	YRTJYDRUQDCJKA-UHFFFAOYSA-N	98.149	0.722	0	50	ACAA	in-vitro
CC(C)(C)O	1680021	DKGAVHZHDRPRBM-UHFFFAOYSA-N	74.123	0.777	0	50	ACAA	endogenous,in-man
O[C@@H]1CCSC1	1763631	BJYXNFYVCZIXQC-SCSAIBSYSA-N	104.174	0.484	0	50	ACAA	in-vitro
CC(=O)OC1CCNCC1	2391893	XCOWFHRNGJAHDO-UHFFFAOYSA-N	143.186	0.302	0	50	ACAA	in-vitro
C[C@](O)(C(=O)O)C(F)(F)F	2556480	CTGJACFEVDCYMC-VKHMYHEASA-N	158.075	0.384	0	50	ACAA	in-vitro
CCC(N)=S	5501503	WPZSAUFQHYFIPG-UHFFFAOYSA-N	89.163	0.683	0	50	ACAA	in-vitro
C[C@H](N)Cc1ccncc1	11570831	SCMJZBZLSWJQJO-ZETCQYMHSA-N	136.198	0.971	0	50	ACAA	in-vitro
CC(=O)c1ncnn1C	19091704	ONQBPRJENODVPS-UHFFFAOYSA-N	125.131	0.018	0	50	ACAA	in-vitro
CN[C@H]1CCCC[C@H]1NC	25695618	JRHPOFJADXHYBR-OCAPTIKFSA-N	142.246	0.736	0	50	ACAA	in-vitro
CCOC(=O)c1ccnnc1N	90470855	NUSPBHZJUQSYQZ-UHFFFAOYSA-N	167.168	0.236	0	50	ACAA	in-vitro
OCC[C@@H]1CCN(c2ncccn2)C1	161926769	OHFJJXBKEXJBRK-VIFPVBQESA-N	193.250	0.685	0	50	ACAA	
C[C@@H]1CCC[C@H](COCCO)N1	238418832	NAENMSJEHKJBGT-RKDXNWHRSA-N	173.256	0.526	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]1c1ccn[nH]1	263619703	CKODGFVXRKBHGG-RFZPGFLSSA-N	152.153	0.598	0	50	ACAA	
NC[C@H]1CCC2(CC2)CO1	718914885	BVGDYWSKUBHPBS-SSDOTTSWSA-N	141.214	0.904	0	50	ACAA	
Cn1ncc(Br)c1N	1027574	ODFDZOQJRPDQDF-UHFFFAOYSA-N	176.017	0.765	0	50	ACAA	in-vitro
C1COCCO1	1648204	RYHBNJHYFVUHQT-UHFFFAOYSA-N	88.106	0.033	0	50	ACAA	in-vivo
C[C@@H]1CC2C[C@@H](C)C(=O)N2C1=O	27553680	VCVOSMKSUIWFPH-PHDIDXHHSA-N	167.208	0.790	0	50	ACAA	
COC(=O)[C@H]1CCC[C@@H](O)C1	38888252	OXQRLBFDJMSRMM-NKWVEPMBSA-N	158.197	0.711	0	50	ACAA	in-vitro
C1CC1COC1CNC1	42769723	YNIGCEJFTCIFBV-UHFFFAOYSA-N	127.187	0.385	0	50	ACAA	
C[C@H]1C[C@@H](N)CCN1C	49694173	BVVHNDKLDKPYCI-BQBZGAKWSA-N	128.219	0.428	0	50	ACAA	in-vitro
CCc1cc(C(N)=O)nn1C	95630523	KFWIZKIUVPKZNO-UHFFFAOYSA-N	153.185	0.081	0	50	ACAA	
CC(=O)N1CCC2(CC1)CNC2	95938211	RJBGDSXUIAWZNV-UHFFFAOYSA-N	168.240	0.218	0	50	ACAA	
COC(=O)[C@@H]1CC[C@H]2O[C@@H]2C1	100055311	QCGKUFZYSPBMAY-FSDSQADBSA-N	156.181	0.727	0	50	ACAA	in-vitro
CC(C)(O)c1ccnc(N)c1	115360830	MSUDKROAZXOJRR-UHFFFAOYSA-N	152.197	0.891	0	50	ACAA	
CC(C)(O)[C@H]1CCN1	143873977	CEKVXGHJKQTHHH-RXMQYKEDSA-N	115.176	0.119	0	50	ACAA	
CNC(=O)c1[nH]nc(C)c1C	306464339	MKWFBLOVDPDHNR-UHFFFAOYSA-N	153.185	0.386	0	50	ACAA	
CC1(C)OCC[C@@]1(O)[C@H](N)C1CC1	958527968	JVOGMLAVYOABQR-PSASIEDQSA-N	185.267	0.654	0	50	ACAA	
CO[C@H]1C[C@H](OC)C12CCNCC2	1857781015	FDIOXRJXPSHRAB-IUCAKERBSA-N	185.267	0.790	0	50	ACAA	
C[C@@H](F)CN[C@H](C(=O)O)C1CC1	2325763469	YFKOVTCACOCBHU-VDTYLAMSSA-N	175.203	0.797	0	50	ACAA	
Cc1ccc(N)nn1	153000	KAZMCIGKULUUMR-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
CCOC(=O)CC1C(=O)CCCC1=O	392843	VMYHYDYBTYMYIC-UHFFFAOYSA-N	198.218	0.878	0	50	ACAA	
O=CNc1ccccc1C(=O)O	396530	LLLPDUXGHXIXIW-UHFFFAOYSA-N	165.148	0.953	0	50	ACAA	endogenous,in-man
CN(C)C(=O)C1CCNCC1	1668206	XGABIOSYJHFORX-UHFFFAOYSA-N	156.229	0.074	0	50	ACAA	in-vitro
CN1C(=O)C(=O)c2ccccc21	1675288	VCYBVWFTGAZHGH-UHFFFAOYSA-N	161.160	0.846	0	50	ACAA	biogenic,in-vivo
COC(=O)CCCCC(=O)O	1699959	UOBSVARXACCLLH-UHFFFAOYSA-N	160.169	0.804	0	50	ACAA	in-man
CC(=O)C[C@H]1C[C@@H](C)C(=O)O1	1721909	XDZZBQYRCAUXGG-IYSWYEEDSA-N	156.181	0.917	0	50	ACAA	
CCC1=NCCO1	1722614	NYEZZYQZRQDLEH-UHFFFAOYSA-N	99.133	0.825	0	50	ACAA	
CNCCCCCCNC	2567990	MDKQJOKKKZNQDG-UHFFFAOYSA-N	144.262	0.986	0	50	ACAA	in-vitro
Nc1nc2cc(O)ccc2[nH]1	5117282	FNSYWIPPPFVBAV-UHFFFAOYSA-N	149.153	0.851	0	50	ACAA	in-vivo
CC1(O)CCC1	5762197	DQWVUKFABWSFJD-UHFFFAOYSA-N	86.134	0.921	0	50	ACAA	
CCc1c(C)n[nH]c1N	6197581	YOQGVTQBADVJTC-UHFFFAOYSA-N	125.175	0.863	0	50	ACAA	in-vitro
OCc1ccc(O)cn1	14455323	NESFDGDRYVANBC-UHFFFAOYSA-N	125.127	0.280	0	50	ACAA	biogenic,in-vitro
CN1CCN(C[C@H]2CCCNC2)CC1	19436157	KHESUUBSLVIEBH-NSHDSACASA-N	197.326	0.233	0	50	ACAA	in-vitro
O=Cc1cccnc1N1CCOCC1	19851688	CCPVZIBHRFCNTR-UHFFFAOYSA-N	192.218	0.731	0	50	ACAA	in-vitro
COC(=O)C1(C)CCOCC1	71617732	LWZSTDVWNKMIFQ-UHFFFAOYSA-N	158.197	0.976	0	50	ACAA	in-vitro
COC(=O)c1ncc(F)cc1N	96028882	ZPCNPGDFUPKRNZ-UHFFFAOYSA-N	170.143	0.590	0	50	ACAA	in-vitro
CCN1CCC[C@H]1CNC(=O)NC	135892761	SXIWPRRVNKTRHH-QMMMGPOBSA-N	185.271	0.400	0	50	ACAA	
NCC(=O)c1cccnc1Cl	238609245	IKNNWIBOTFNBOS-UHFFFAOYSA-N	170.599	0.876	0	50	ACAA	in-vitro
Nc1cnn([C@@H]2CCSC2)n1	685953333	WAFNWJKCZMFJIQ-RXMQYKEDSA-N	170.241	0.538	0	50	ACAA	
CCCCN1C[C@@H]2CNC[C@]2(CO)C1	1772709155	HCHOTBAURIMFML-WDEREUQCSA-N	198.310	0.300	0	50	ACAA	
COCc1cc(C(=O)NC2CC2)n[nH]1	1875306562	KIDQNQAJVGSCTA-UHFFFAOYSA-N	195.222	0.448	0	50	ACAA	
O=CNc1cccnc1	392672	CBKFHSNATJJWQK-UHFFFAOYSA-N	122.127	0.650	0	50	ACAA	
CNc1nc(C)nc(OC)n1	404123	MNDSUSQBIDHEJU-UHFFFAOYSA-N	154.173	0.230	0	50	ACAA	in-vitro
O=CNc1ccc(O)cc1	410172	LHMWHZXZMMLYKI-UHFFFAOYSA-N	137.138	0.961	0	50	ACAA	in-vitro
COC(=O)Cc1cnccn1	1435979	LSQOCWXAHKBAOM-UHFFFAOYSA-N	152.153	0.192	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCN1C(C)=O	2384857	WCIXKWOJEMZXMK-SSDOTTSWSA-N	171.196	0.170	0	50	ACAA	in-vitro
CS[C@@H](C)[C@H](N)C(=O)O	2516283	PWDYHRMBGRYCAP-IMJSIDKUSA-N	149.215	0.150	0	50	ACAA	
C[C@@]12CC[C@@H](O1)[C@H]1CNC[C@@H]12	3096656	FYLPMLURDDXKQU-MAUMQABQSA-N	153.225	0.773	0	50	ACAA	
NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	3123165	ZTUUVDYQBLRAAC-DSYKOEDSSA-N	137.182	0.684	0	50	ACAA	
COCCNCc1ccncc1	7274778	VBNYWGQQJIOOFJ-UHFFFAOYSA-N	166.224	0.818	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)N(C)C	13347100	SURVRMRLLSFWHA-RXMQYKEDSA-N	131.175	0.411	0	50	ACAA	in-vitro
CNCc1noc(C(C)C)n1	19089869	VQKNAAAIDMNTME-UHFFFAOYSA-N	155.201	0.912	0	50	ACAA	in-vitro
CCn1ncnc1[C@H](N)C1CC1	19092775	PJRQWSHVFFLUPY-SSDOTTSWSA-N	166.228	0.708	0	50	ACAA	in-vitro
OCc1ccc2[nH]nnc2c1	32600125	UWJOSAIHEQFOID-UHFFFAOYSA-N	149.153	0.450	0	50	ACAA	in-vitro
Oc1nnc(-c2cnccn2)o1	43119872	XZMSQFXKJVQENL-UHFFFAOYSA-N	164.124	0.232	0	50	ACAA	
O=C(O)[C@H]1CC(=O)N(C2CCC2)C1	48056623	GGAIJENHTSZWQA-LURJTMIESA-N	183.207	0.472	0	50	ACAA	
OC[C@@H]1CCc2nccn2C1	116886645	DWYMYNMGSYJRQJ-SSDOTTSWSA-N	152.197	0.438	0	50	ACAA	
CS(=O)(=O)N1C[C@H]2CC=CC[C@H]21	230113605	XMIVXTWKAUFGAW-HTQZYQBOSA-N	187.264	0.596	0	50	ACAA	
O=C1NC2(CO)CCC1CC2	230504097	TWYQQDHZKSEDPD-UHFFFAOYSA-N	155.197	0.038	0	50	ACAA	in-vitro
Cc1cc(CN(C)C[C@H](C)O)n[nH]1	379380719	FNNUUZGGQXEANB-QMMMGPOBSA-N	183.255	0.531	0	50	ACAA	
C=CC(=O)N[C@@]12C[C@H]1COC2(C)C	863947062	RLRRYGYVGHCZSZ-XVKPBYJWSA-N	181.235	0.856	0	50	ACAA	
C=CC(=O)Nc1cnc2ccnn2c1	863970788	UCCTVTHSALXCIY-UHFFFAOYSA-N	188.190	0.854	0	50	ACAA	
CC1(C)N[N@]1CCC[N@]1NC1(C)C	1857524841	HQPOMAMOXMTFCL-BETUJISGSA-N	184.287	0.489	0	50	ACAA	
Cc1csc(=O)[nH]1	4204717	ZMEVDFFLOPFGCR-UHFFFAOYSA-N	115.157	0.745	0	50	ACAA	in-vitro
Cc1ncc(Cl)c(=O)[nH]1	8462065	GHJOKLMPIJLWBU-UHFFFAOYSA-N	144.561	0.732	0	50	ACAA	in-vitro
CON(C)C(=O)c1cncs1	12471759	OHCWGRKUQDBZNM-UHFFFAOYSA-N	172.209	0.777	0	50	ACAA	in-vitro
NNc1cc(C(=O)O)ccn1	16124569	PWRFHRBNLUGPHN-UHFFFAOYSA-N	153.141	0.065	0	50	ACAA	
Cc1nc2c(c(=O)[nH]1)CCCC2	16969269	POZNQGBUFZFKPQ-UHFFFAOYSA-N	164.208	0.957	0	50	ACAA	in-vitro
CNCCC(C)(C)O	19091117	ZULPATVQDRLYAC-UHFFFAOYSA-N	117.192	0.367	0	50	ACAA	in-vitro
CCc1nccn1CCC(=O)O	19523664	OFSBWDCMIJCCSM-UHFFFAOYSA-N	168.196	0.920	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@H]1C	35100087	KHHQNCNOFKTABM-UHNVWZDZSA-N	114.144	0.815	0	50	ACAA	in-vitro
c1n[nH]c2c1COCC2	58827129	BVXUWXXNYXLXCQ-UHFFFAOYSA-N	124.143	0.482	0	50	ACAA	
NC(=O)[C@H]1CNc2ccccc21	68587230	OKFWHWKMNFIVRU-ZETCQYMHSA-N	162.192	0.681	0	50	ACAA	
CCN(CC)C(=O)c1ncccn1	72446745	DBISGKIHINLPGW-UHFFFAOYSA-N	179.223	0.959	0	50	ACAA	
Cn1ccc2cnc(C(=O)O)nc21	75525019	OLOLNOQHRRHRGT-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	
COc1cc(O)c(OC)nc1OC	78494327	RGKGXTYMPJYSGL-UHFFFAOYSA-N	185.179	0.813	0	50	ACAA	in-vitro
CN1CC[C@]2(CCNC2)C1	88248171	OQHQOOLVQDEIGL-QMMMGPOBSA-N	140.230	0.302	0	50	ACAA	in-vitro
O=C1N[C@H]2CCC[C@H]2O1	91351904	BYBIMGJXEDBVDP-CRCLSJGQSA-N	127.143	0.647	0	50	ACAA	
C[C@@H](N)c1ncc(F)cn1	95635239	AHCHUPFJXHQIRC-SCSAIBSYSA-N	141.149	0.635	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C[C@H](O)C1(C)C	95742939	CXBVPPWGWUOBMX-WDSKDSINSA-N	158.197	0.566	0	50	ACAA	in-vitro
COc1cc(OC)[nH]n1	139447358	QXXCDDWJKVBBAF-UHFFFAOYSA-N	128.131	0.427	0	50	ACAA	
OC[C@]12C[C@H]1CCCN2	215169255	ITWKLSYEZRLYDF-RNFRBKRXSA-N	127.187	0.121	0	50	ACAA	
CCn1cc(C(=O)N2CC=CC2)cn1	910010063	PSVSTYRKDCZRRV-UHFFFAOYSA-N	191.234	0.915	0	50	ACAA	
CC(C)[C@H](N)[C@]1(O)CCN(C)C1	958527584	AGTCTBBLSXQNPL-IUCAKERBSA-N	172.272	0.036	0	50	ACAA	
NC[C@@H]1C[C@@H](C(=O)O)C12CCC2	1857781202	WANCAGGUECTWFX-BQBZGAKWSA-N	169.224	0.836	0	50	ACAA	
NC[C@H]1CCCC2(CC(C(=O)O)C2)O1	1857783014	IYFATSKQNMIASC-CCNFQMFXSA-N	199.250	0.748	0	50	ACAA	
NN1C(=O)c2ccccc2C1=O	157180	KSILMCDYDAKOJD-UHFFFAOYSA-N	162.148	0.156	0	50	ACAA	in-vitro
C=Cn1cncn1	1083359	ITUNZCVRYICLQM-UHFFFAOYSA-N	95.105	0.379	0	50	ACAA	
O=C(Cc1ccccc1)NCCO	1665900	QNVPXZQZKQWBJW-UHFFFAOYSA-N	179.219	0.338	0	50	ACAA	in-vitro
CC(C)(C)NCCCN	2005090	NPMAKXHZQFPWHU-UHFFFAOYSA-N	130.235	0.723	0	50	ACAA	
N=C(N)NCCOc1ccccc1	2006060	ZCMYPKSIEFFUBO-UHFFFAOYSA-N	179.223	0.548	0	50	ACAA	
CC(=O)SCC(=O)O	2039793	QSBWDKUBOZHGOU-UHFFFAOYSA-N	134.156	0.351	0	50	ACAA	in-vitro
Cc1nc(Br)nn1C	6072139	JHGLLGYXVAOCFN-UHFFFAOYSA-N	176.017	0.886	0	50	ACAA	in-vitro
NCCc1nc(-c2cccnc2)n[nH]1	6322424	HXOFQVNSADVDNC-UHFFFAOYSA-N	189.222	0.368	0	50	ACAA	in-vitro
Cc1ccc([C@@H](N)CO)cc1	6658341	JTEURNIHEPFUIJ-VIFPVBQESA-N	151.209	0.987	0	50	ACAA	in-vitro
CC[C@@H](C(=O)O)N(C)C	13346991	UNIKQYIJSJGRRS-YFKPBYRVSA-N	131.175	0.411	0	50	ACAA	in-vitro
COCC1(N)CCCC1	19090728	ALMYLABZOCCULD-UHFFFAOYSA-N	129.203	0.904	0	50	ACAA	in-vitro
CCC[C@H](CN)N(C)C	23067950	PLHKKHOLOZDWIB-SSDOTTSWSA-N	130.235	0.675	0	50	ACAA	in-vitro
c1nnc2n1CCCC2	42384352	MKOIWLVTFRQTJW-UHFFFAOYSA-N	123.159	0.614	0	50	ACAA	in-vitro
O[C@H]1CC=CCCOC1	45069539	BWRZOYIBAWFYOA-ZETCQYMHSA-N	128.171	0.714	0	50	ACAA	
COc1cc(N)cc(C)n1	71250448	WVSRIMPQGUMPJZ-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
CCOc1cncc(CO)c1	124059629	LMDRIJRDGZTARJ-UHFFFAOYSA-N	153.181	0.973	0	50	ACAA	
Cn1ncc(CO)c1Cl	168179136	CVFKGUGTNUCDKW-UHFFFAOYSA-N	146.577	0.566	0	50	ACAA	
FC1(F)[C@H]2CNC[C@H]1COC2	211803892	ZGGHCXRVEDILOZ-WDSKDSINSA-N	163.167	0.488	0	50	ACAA	
CCn1nnc2c1CC[C@@H](C(=O)O)C2	213843969	GFANZVGQMFJSBW-ZCFIWIBFSA-N	195.222	0.488	0	50	ACAA	
COC(=O)[C@@H]1CC=C[C@@H](N)C1	238330423	KJLPILQEUYWSML-RNFRBKRXSA-N	155.197	0.453	0	50	ACAA	
O=S1(=O)CC[C@@H]2CCCCN21	238610758	UVOXVZYPIOBZRK-ZETCQYMHSA-N	175.253	0.574	0	50	ACAA	
CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1O[C@H]12	254387346	MZVAVYNBLGDYCB-HXLXBVJFSA-N	168.192	0.725	0	50	ACAA	
Nc1nc2c(n1C1CC1)CCOC2	307145394	GKXYGZHBVUROPC-UHFFFAOYSA-N	179.223	0.873	0	50	ACAA	
N[C@H]1C[C@H]2CC[C@H]1C[C@@H]2C(=O)O	307190100	WLSWKHIKVUKXAW-KVPKETBZSA-N	169.224	0.835	0	50	ACAA	
N[C@H](C(=O)O)C1CC(F)(F)C1	409434268	WBCIBLSVJVPMDK-BYPYZUCNSA-N	165.139	0.444	0	50	ACAA	
NCC12CCC(CC1)OC2	585669962	FFOVFEXQFJSIFV-UHFFFAOYSA-N	141.214	0.904	0	50	ACAA	
CC1(C)OC(=O)[C@H](CC(=O)O)O1	388621	IDQOCLIWDMZKBZ-BYPYZUCNSA-N	174.152	0.139	0	50	ACAA	in-vitro
O=C1COc2cc(O)ccc21	1670006	GBDMODVZBPFQKI-UHFFFAOYSA-N	150.133	0.967	0	50	ACAA	biogenic,in-vitro
O=Cc1ccncc1O	2244273	NVLPDIRQWJSXLZ-UHFFFAOYSA-N	123.111	0.600	0	50	ACAA	in-vitro
CS[C@H](C)C(=O)O	6035953	SBJPKUSFMZKDRZ-GSVOUGTGSA-N	120.173	0.823	0	50	ACAA	in-vitro
CN1C(=O)CNC(=O)c2ccccc21	11919322	MUESRUHFMTYDIT-UHFFFAOYSA-N	190.202	0.393	0	50	ACAA	in-vitro
N=C(N)SCCSC(=N)N	12359948	SWXOUTZSPTXSOB-UHFFFAOYSA-N	178.286	0.240	0	50	ACAA	in-vitro
Cc1ncncc1C(=O)O	13561578	MGRYVXAAUYHOSI-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	
CNC(=O)COc1ccccc1C=O	20030915	XGBGUOKFVIRIKH-UHFFFAOYSA-N	193.202	0.624	0	50	ACAA	in-vitro
CC(=O)c1cnc2ncnn2c1O	20311073	KOTCUUYFMDLLPV-UHFFFAOYSA-N	178.151	0.033	0	50	ACAA	
NCC1(N2CCOCC2)CCCC1	23094274	JNCPKKGFSCOURD-UHFFFAOYSA-N	184.283	0.590	0	50	ACAA	in-vitro
CNC(=O)CNC(=O)OC(C)(C)C	34199799	VHGIDNKIGHDVCB-UHFFFAOYSA-N	188.227	0.257	0	50	ACAA	
CS(=O)(=O)c1ccc(C(N)=O)cc1	34616096	LHKNFPQRVQCNQY-UHFFFAOYSA-N	199.231	0.189	0	50	ACAA	in-vitro
CC(=O)c1cnc(N)s1	39315262	XJKIEXPVXXFORX-UHFFFAOYSA-N	142.183	0.928	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2N	306484209	HMSNDRWYYNZIOH-KDXUFGMBSA-N	183.251	0.923	0	50	ACAA	
Cn1ccnc1[S@](C)(=N)=O	521399829	RUVHBSQYGHZHHQ-SNVBAGLBSA-N	159.214	0.456	0	50	ACAA	
CC1(C)CCCNS1(=O)=O	950756155	UTBXZTHXGSUBPB-UHFFFAOYSA-N	163.242	0.478	0	50	ACAA	
C[C@@H](O)C(=O)N1CCCSC1	1120548122	SVCHWINBEFRITF-ZCFIWIBFSA-N	175.253	0.290	0	50	ACAA	
COC(=O)CC[C@@]1(N)CCOC1	1535640546	PCCNTBZFSSZAEE-MRVPVSSYSA-N	173.212	0.057	0	50	ACAA	
CO[C@H]1C[C@@H](OC)C12CCNCC2	1857780419	FDIOXRJXPSHRAB-DTORHVGOSA-N	185.267	0.790	0	50	ACAA	
CCOC(=O)N1CCC[C@@H]1C(=O)O	106314	IJDOTHRWLOAOAC-ZCFIWIBFSA-N	187.195	0.692	0	50	ACAA	in-vitro
O=C1NC(=O)[C@@H](c2ccccc2)N1	161833	NXQJDVBMMRCKQG-SSDOTTSWSA-N	176.175	0.567	0	50	ACAA	in-vitro,metabolite
N[C@H](CC(=O)O)c1cccc(O)c1	170343	NYHNEKBZZXSUNO-MRVPVSSYSA-N	181.191	0.867	0	50	ACAA	in-vitro
CC1C(=O)CCC1=O	331660	HXZILEQYFQYQCE-UHFFFAOYSA-N	112.128	0.555	0	50	ACAA	
COC(=O)c1ccc(=O)n(C)c1	402370	FXXHEBJCBBMISD-UHFFFAOYSA-N	167.164	0.172	0	50	ACAA	in-vitro
O=C(O)c1ccc(C(=O)O)c(O)c1	1701209	CDOWNLMZVKJRSC-UHFFFAOYSA-N	182.131	0.789	0	50	ACAA	in-vitro
CCC(=O)N(C)OC	2558957	YKVJZSZZQKQJMO-UHFFFAOYSA-N	117.148	0.416	0	50	ACAA	in-vitro
CO[C@@H]1C=C[C@@H](OC)O1	3860393	WXFWXFIWDGJRSC-WDSKDSINSA-N	130.143	0.518	0	50	ACAA	in-vitro
COCCc1ncc(C=O)cn1	4384398	DEKPYWCBWQRQIG-UHFFFAOYSA-N	166.180	0.478	0	50	ACAA	in-vitro
Cc1cc(O)c(C)c(=O)o1	5765084	VVBIGJOVPZMWGU-UHFFFAOYSA-N	140.138	0.962	0	50	ACAA	biogenic,in-vitro
CCNCc1cnn(C)c1C	9303921	HXVHXZXRPXLIIL-UHFFFAOYSA-N	153.229	0.838	0	50	ACAA	
O=C(O)c1cocn1	12471803	JBCFJMYPJJWIRG-UHFFFAOYSA-N	113.072	0.373	0	50	ACAA	in-vitro
CNC[C@@H]1CC(=O)N(C(C)(C)C)C1	14806753	QHCANGFDOHUVAH-QMMMGPOBSA-N	184.283	0.853	0	50	ACAA	in-vitro
Cc1n[nH]c(SCCO)n1	18039857	MDWULDMXKCBNBT-UHFFFAOYSA-N	159.214	0.198	0	50	ACAA	
Cc1cc(=O)cc(C)[nH]1	18107015	PRAFLUMTYHBEHE-UHFFFAOYSA-N	123.155	0.992	0	50	ACAA	in-vitro
Cc1cc(O)nc(C2CCNCC2)n1	19686160	AKRZSTHICZPNEU-UHFFFAOYSA-N	193.250	0.958	0	50	ACAA	
Cn1nc(Br)ccc1=O	29865944	KDZJDTWUSLHWQN-UHFFFAOYSA-N	189.012	0.543	0	50	ACAA	in-vitro
O=C(O)Cc1cncc(Cl)n1	34984419	GKCGKFUOTLQOGO-UHFFFAOYSA-N	172.571	0.757	0	50	ACAA	in-vitro
O=c1[nH]c(C2CC2)nc(O)c1F	38386855	HTHLEQWSIZBZGJ-UHFFFAOYSA-N	170.143	0.492	0	50	ACAA	in-vitro
COc1nnc(N)s1	39218898	DRHLSQJZTGPDMP-UHFFFAOYSA-N	131.160	0.129	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc[nH]1	39290236	DFNJKJJPJAVTNY-UHFFFAOYSA-N	145.183	0.418	0	50	ACAA	in-vitro
O=c1cccc2n1CCN2	100022902	MGUSLUFJIJLMMK-UHFFFAOYSA-N	136.154	0.274	0	50	ACAA	in-vitro
CCC1(F)CNC1	156383063	WTJQNUIHPRZAJV-UHFFFAOYSA-N	103.140	0.708	0	50	ACAA	
N[C@H]1[C@H]2CCCC[C@H]2C[C@H]1O	247691915	WLWLJSCPMJUGAL-MAUMQABQSA-N	155.241	0.885	0	50	ACAA	
O=C(O)C1(C(=O)N2C[C@H]3C[C@H]3C2)CC1	306661521	OGQKOCYKXAYWNW-KNVOCYPGSA-N	195.218	0.330	0	50	ACAA	
CCNC(=O)NC[C@](C)(N)CC	725254910	JOPAOMHYJBRZTK-MRVPVSSYSA-N	173.260	0.433	0	50	ACAA	
O=C1NCCC[C@]12CC2(F)F	1536221399	BMTDJDNJZHRYBM-LURJTMIESA-N	161.151	0.922	0	50	ACAA	
COc1ccc(OC)nn1	330942	HKQOBAGKDBSVEQ-UHFFFAOYSA-N	140.142	0.494	0	50	ACAA	in-vitro
CNC(=O)C(C)(C)C	396168	QMKKJBRRKIKWFK-UHFFFAOYSA-N	115.176	0.779	0	50	ACAA	in-vitro
Cn1nccc1C(=O)O	1049740	JREJQAWGQCMSIY-UHFFFAOYSA-N	126.115	0.118	0	50	ACAA	in-vitro
C[C@H](N)[C@@H]1CCCCNC1=O	3191777	CKDIVWATOSYNJT-BQBZGAKWSA-N	156.229	0.250	0	50	ACAA	
CSCc1nnc(N)s1	3716239	RWPDTJMUZGJQAW-UHFFFAOYSA-N	161.255	0.983	0	50	ACAA	in-vitro
Cn1cnc(Cl)n1	6072436	SPABSISQYPJJLD-UHFFFAOYSA-N	117.539	0.469	0	50	ACAA	in-vitro
CC(C)Cc1n[nH]c(N)n1	8730741	UNPBPOSGHGAKDM-UHFFFAOYSA-N	140.190	0.585	0	50	ACAA	in-vitro
O=C(O)c1nnc2n1CCCCC2	19087914	FLFCMTLBRUFPTL-UHFFFAOYSA-N	181.195	0.703	0	50	ACAA	in-vitro
NCCNCc1ccccc1F	19732670	DJZGMJOPGORZNB-UHFFFAOYSA-N	168.215	0.874	0	50	ACAA	
COc1ccc2c(c1)C(=O)NCC2	34079343	QBEYUVIGABSXEU-UHFFFAOYSA-N	177.203	0.981	0	50	ACAA	in-vitro
CN1CC[C@@H]2NCCC[C@@H]2C1	34468165	BMRRCEKQTKZDPU-BDAKNGLRSA-N	154.257	0.690	0	50	ACAA	in-vitro
C[C@H](O)c1ccnc(N)c1	39325623	GCMMYIYEKSCNRT-YFKPBYRVSA-N	138.170	0.717	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC(C)(C)C[C@H]1O	45071467	LIOQNRJTTDJEAH-NKWVEPMBSA-N	172.224	0.957	0	50	ACAA	
CSC(=S)N(C)CC(=O)O	71774285	JQLVNODEKPLQMH-UHFFFAOYSA-N	179.266	0.651	0	50	ACAA	
O=C1CCC(N2CCOCC2)CC1	71787939	XQSZENOTKVEPEU-UHFFFAOYSA-N	183.251	0.830	0	50	ACAA	
COC(=O)CC[C@H]1CCNC1	77020739	IGDJQOWNEAVMDD-ZETCQYMHSA-N	157.213	0.549	0	50	ACAA	in-vitro
CO[C@@H](C)C[C@H](C)O	78675999	GXVDVJQTXFTVMP-WDSKDSINSA-N	118.176	0.792	0	50	ACAA	in-vitro
O=C(O)c1cccc2ncnn12	82749792	QNNGMDQOCYQRME-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
COC(=O)c1ncc(OC)cn1	83253963	IXSNCJLZKACDOD-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	
NC1C[C@H]2C[C@@H]2C1	102241305	HAEHSFVDBQNHOX-RFZPGFLSSA-N	97.161	0.744	0	50	ACAA	in-vitro
Cc1nc(C2CNC2)no1	117050251	GWUSWHFKUQRWHI-UHFFFAOYSA-N	139.158	0.065	0	50	ACAA	
N[C@@H]1CCC[C@@H](CO)CC1	215024204	XAFJXJQBPYHUDY-HTQZYQBOSA-N	143.230	0.886	0	50	ACAA	
CC(=O)N1CCC[C@@H]1C(=O)O	119667	GNMSLDIYJOSUSW-ZCFIWIBFSA-N	157.169	0.082	0	50	ACAA	endogenous,in-vivo
N=C(NO)c1ccncc1	436634	ZUUATXHRJFHSGO-UHFFFAOYSA-N	137.142	0.386	0	50	ACAA	in-vitro
O[C@H]1C=CCC1	1640968	PSBABBDEUFNFKJ-YFKPBYRVSA-N	84.118	0.697	0	50	ACAA	
Cc1nccnc1N	1731583	VQPHZDDLWFHRHR-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	
CC(C)OC(=O)CC[C@H](N)C(=O)O	1747794	FDVPMGQVGDSDOY-LURJTMIESA-N	189.211	0.130	0	50	ACAA	
Oc1ccc(F)nc1	2572509	HTRLNWYWOKWCLV-UHFFFAOYSA-N	113.091	0.926	0	50	ACAA	in-vitro
O=C1Cc2ccc(C(=O)O)cc2N1	4369346	IIKVTJWRBSYRSA-UHFFFAOYSA-N	177.159	0.879	0	50	ACAA	in-vitro
COc1ccc(C(=O)O)nc1	14628860	YPKUGKJFOOZLHN-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	in-vitro
COc1cccc2c1OC[C@@H](N)C2	16083008	YPFAOXHRMCVHOP-QMMMGPOBSA-N	179.219	0.957	0	50	ACAA	in-vitro
C[C@H](NN)c1ccncc1	19385727	SVFLSEHOOPBOJD-LURJTMIESA-N	137.186	0.606	0	50	ACAA	in-vitro
NC(=O)[C@H](N)Cc1ccccc1	19514483	OBSIQMZKFXFYLV-MRVPVSSYSA-N	164.208	0.042	0	50	ACAA	in-vitro
O=c1[nH]cnc2cnccc12	20981109	QMOPAFMMLWUTKI-UHFFFAOYSA-N	147.137	0.318	0	50	ACAA	in-vitro
O[C@H]1CCN(c2ccnc(Cl)n2)C1	38579659	DLZHVZSXNBBQKW-LURJTMIESA-N	199.641	0.701	0	50	ACAA	in-vitro
CN1CCC(F)(CO)CC1	42689496	ZACQKYSISKMVCF-UHFFFAOYSA-N	147.193	0.413	0	50	ACAA	in-vitro
COCCCCOC(C)=O	44075731	LMLBDDCTBHGHEO-UHFFFAOYSA-N	146.186	0.976	0	50	ACAA	in-vitro
O=C1COc2cnccc2N1	90659888	VFLQBRXQPWSXGJ-UHFFFAOYSA-N	150.137	0.413	0	50	ACAA	in-vitro
CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100378874	WHRYLXXHLFPFNZ-XAMCCFCMSA-N	177.203	0.423	0	50	ACAA	
C=C=CB(O)OC(C)(C)C(C)(C)O	169980780	HUJUJBHKYAXUER-UHFFFAOYSA-N	184.044	0.913	0	50	ACAA	
CCOC(=O)[C@]1(C(C)C)CNC(=O)C1	225797285	PDJJFEISRGETBO-JTQLQIEISA-N	199.250	0.712	0	50	ACAA	in-vitro
CO[C@H](CO)C1CCOCC1	238853166	IMOUWWHRKBFKQI-MRVPVSSYSA-N	160.213	0.420	0	50	ACAA	
CCCNC(=O)N[C@H]1CC[C@H](N)C1	307007592	GHZFVOQOSDGOAP-YUMQZZPRSA-N	185.271	0.575	0	50	ACAA	
CC1(N2CC[C@H](O)C2)CCNCC1	601012571	NVGPGKPLCXFRNV-VIFPVBQESA-N	184.283	0.195	0	50	ACAA	
CC(C)(C)C[C@H](N)C1(O)CNC1	958528396	QUGYPTMJOMFFNZ-ZETCQYMHSA-N	172.272	0.084	0	50	ACAA	
COC(=O)c1ccc[nH]1	165735	VONGYFFEWFJHNP-UHFFFAOYSA-N	125.127	0.801	0	50	ACAA	biogenic
CNC(=O)Cc1ccccc1	168784	RKEXPBCMGJAOLM-UHFFFAOYSA-N	149.193	0.975	0	50	ACAA	
C[n+]1cccc(N)c1	335002	MVZHRMOZEJOWBB-UHFFFAOYSA-N	109.152	0.093	0	50	ACAA	
Cc1c[nH]c2ncnc(N)c12	1556577	ZEWNAJJTKKUMEK-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	
O=C1Cc2cc(O)ccc2O1	1690954	POUITAHNNRJWMA-UHFFFAOYSA-N	150.133	0.854	0	50	ACAA	biogenic,in-vitro
CC(C)C(=O)N1CC1	2169866	ZCYVBYQBOWLNBU-UHFFFAOYSA-N	113.160	0.485	0	50	ACAA	
CNc1nnc(S)s1	2171944	JMRAYTPNXKJWAX-UHFFFAOYSA-N	147.228	0.869	0	50	ACAA	in-vitro
NCCCS(=O)(=O)c1ccccc1	2513172	GHNFGRIDWGVTNH-UHFFFAOYSA-N	199.275	0.809	0	50	ACAA	in-vitro
C1CN[C@@H](C2CCNCC2)C1	4234997	IUZGEJUVHUPYAJ-SECBINFHSA-N	154.257	0.738	0	50	ACAA	in-vitro
C[C@H](O)CN1C[C@H](C)OC1=O	12471009	HJXDCFUIDHJETK-WDSKDSINSA-N	159.185	0.208	0	50	ACAA	in-vitro
CCCNC(=O)C1CCNCC1	12505825	CFJIWUIQOQCGKP-UHFFFAOYSA-N	170.256	0.512	0	50	ACAA	in-vitro
O=C(O)Cc1cnccn1	12650881	PSDADIDIQCPEQC-UHFFFAOYSA-N	138.126	0.104	0	50	ACAA	in-vitro
Cc1cncc(CO)c1	35570012	MRQAYFYTWNIVFN-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
Clc1ccc(-n2cncn2)nn1	37066135	ZDKYCLHKQCVJCK-UHFFFAOYSA-N	181.586	0.711	0	50	ACAA	in-vitro
OCC[C@@H]1CCCN1	88243310	JZXVADSBLRIAIB-LURJTMIESA-N	115.176	0.121	0	50	ACAA	in-vitro
Nc1ccc2c(c1)C(=O)NCCO2	91305562	FILSGOOINMONSL-UHFFFAOYSA-N	178.191	0.391	0	50	ACAA	in-vitro
CC(C)OC(=O)[C@@H](C)N	96094087	QDQVXVRZVCTVHE-RXMQYKEDSA-N	131.175	0.285	0	50	ACAA	
N[C@H]1C(=O)Nc2ccccc21	100002743	KOURBIFKJIEMRK-SSDOTTSWSA-N	148.165	0.639	0	50	ACAA	in-vitro
CC(=O)C1C(=O)CCC1=O	100075344	WYBUYWCJZMQESH-UHFFFAOYSA-N	140.138	0.124	0	50	ACAA	
O=C1N[C@@H]2[C@H]3C=CC=C[C@@H](C3)[C@@H]12	104281159	BEIQTEOUJQTISS-RBXMUDONSA-N	161.204	0.863	0	50	ACAA	
COc1c(O)nc(C)nc1O	113461405	KHNRACJEMJPQRH-UHFFFAOYSA-N	156.141	0.205	0	50	ACAA	
C[C@H]1CO[C@@H](C(=O)O)C1	165194356	GZPNKUJXGUXJMW-RFZPGFLSSA-N	130.143	0.496	0	50	ACAA	
N[C@@H]1C[C@H]2C[C@H]1[C@H](CO)C2	197196301	XPIPZFGIWUIZRP-VGRMVHKJSA-N	141.214	0.352	0	50	ACAA	
COC(=O)CO[C@H]1CCCN(C)C1	212081730	PAHVXYRCEQLZQS-QMMMGPOBSA-N	187.239	0.270	0	50	ACAA	
O=C1N[C@@H]([C@@H]2CCCO2)C12CCC2	225513689	CPGKQFZFXFUWGH-YUMQZZPRSA-N	181.235	0.834	0	50	ACAA	in-vitro
Cc1c(F)ccc2[nH]c(=O)oc(=O)c12	238489966	FOPGFTASWNNYSM-UHFFFAOYSA-N	195.149	0.929	0	50	ACAA	
CC(C)[C@H]1NC(=O)[C@@]12CCCO2	238853757	KSAVLIIUTYGKLS-VXNVDRBHSA-N	169.224	0.690	0	50	ACAA	
CC(C)[C@@H](N)[C@]1(O)CCN(C)C1	958527582	AGTCTBBLSXQNPL-BDAKNGLRSA-N	172.272	0.036	0	50	ACAA	
C=CC(=O)N[C@H]1CCC[C@]1(C)O	1875374618	AMUSYZBFIOPRHO-CBAPKCEASA-N	169.224	0.592	0	50	ACAA	
NCc1ccccc1CC(=O)O	4202816	VLOIVYPDUSVCLZ-UHFFFAOYSA-N	165.192	0.772	0	50	ACAA	in-vitro
OC[C@H]1CC2CCN1CC2	5134172	YUZMBZAYRWUWCN-MRVPVSSYSA-N	141.214	0.463	0	50	ACAA	
O=S(=O)(O)c1cccnc1	6172562	DVECLMOWYVDJRM-UHFFFAOYSA-N	159.166	0.328	0	50	ACAA	in-vitro
COC(=O)c1cnc(N)s1	11535745	UJNNCGWBDJHCEM-UHFFFAOYSA-N	158.182	0.512	0	50	ACAA	in-vitro
Cn1nccc1CCC(=O)O	12351596	BNIMNWBBWQHMIM-UHFFFAOYSA-N	154.169	0.437	0	50	ACAA	in-vitro
C[C@H]1CNCCC[C@@H]1O	76572435	NARICJFPDYCNRD-BQBZGAKWSA-N	129.203	0.367	0	50	ACAA	in-vitro
COC(=O)c1ncc(Cl)cn1	91305621	RGKJCTJQIOYUBM-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
OCc1cnsc1	95803962	OVRPVAZRSIBVJO-UHFFFAOYSA-N	115.157	0.635	0	50	ACAA	in-vitro
C[PH](C)=O	97949940	HGDIHUZVQPKSMO-UHFFFAOYSA-N	78.051	0.806	0	50	ACAA	in-vitro
CCOC(=O)C1[C@@H]2COC[C@@H]12	100043716	XAESUVRCRNJFDR-PHDIDXHHSA-N	156.181	0.442	0	50	ACAA	
COC(=O)[C@]1(C)C[C@@H](O)C1	103537526	KFLCCZPFOPDGLN-IAQIWYKVSA-N	144.170	0.320	0	50	ACAA	
COC(=O)c1ccc(N)c(CO)c1	147147992	SNRVWCSXDWSJBP-UHFFFAOYSA-N	181.191	0.548	0	50	ACAA	
Cc1nnsc1[C@@H](C)O	162251273	HYXDRTSSRLFRPC-SCSAIBSYSA-N	144.199	0.900	0	50	ACAA	
CC(C)(C)n1cnc(C(=O)O)n1	238854303	NMDNBGLZSZSXEI-UHFFFAOYSA-N	169.184	0.731	0	50	ACAA	in-vitro
C[C@@H]1CN([C@H]2CC[C@@H]2C(=O)O)CCO1	251717470	JTNPODXSHIFYSQ-VGMNWLOBSA-N	199.250	0.570	0	50	ACAA	
COc1nc(C)ccc1[S@](=O)O	1535370284	XCQULCKEIHLLCF-UHFFFAOYSA-N	187.220	0.979	0	50	ACAA	
CN1CCN=C1[C@H](N)C1CC1	1535646325	XSCBKMWXVNNUDY-SSDOTTSWSA-N	153.229	0.068	0	50	ACAA	
Cn1cc(N)c(=O)c2c1CCCC2	2325901774	XIYATHDWLJSPOD-UHFFFAOYSA-N	178.235	0.846	0	50	ACAA	
N=C(N)N1CCCCC1	159755	QUUYRYYUKNNNNS-UHFFFAOYSA-N	127.191	0.366	0	50	ACAA	in-vivo
COC(=O)OC	1699944	IEJIGPNLZYLLBP-UHFFFAOYSA-N	90.078	0.399	0	50	ACAA	endogenous,in-man
CCCC[C@H](O)C(=O)O	2033564	NYHNVHGFPZAZGA-YFKPBYRVSA-N	132.159	0.622	0	50	ACAA	endogenous,in-man
CO[C@@H](C)CCOC(C)=O	2037826	QMYGFTJCQFEDST-LURJTMIESA-N	146.186	0.975	0	50	ACAA	
CCOC(=O)C[C@@H](O)C(F)(F)F	2168466	ZWEDFBKLJILTMC-SCSAIBSYSA-N	186.129	0.863	0	50	ACAA	in-vitro
O=Cc1ccncn1	2511465	OKULHRWWYCFJAB-UHFFFAOYSA-N	108.100	0.289	0	50	ACAA	in-vitro
O=Cc1cscn1	2566818	WRFKSVINLIQRKF-UHFFFAOYSA-N	113.141	0.956	0	50	ACAA	in-vitro
O=C1CCCCN1	3860817	XUWHAWMETYGRKB-UHFFFAOYSA-N	99.133	0.287	0	50	ACAA	endogenous,in-man
CC(=O)c1csc(N)n1	3888881	XLYLXMPLFPQUDL-UHFFFAOYSA-N	142.183	0.928	0	50	ACAA	in-vitro
NC(=O)NCCc1cccs1	4206346	OPFZOWWTCYPZND-UHFFFAOYSA-N	170.237	0.959	0	50	ACAA	in-vitro
COC(=O)c1cc(N)ccn1	5355356	YHOVYZINCVIRGK-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	in-vitro
COc1ccccc1S(N)(=O)=O	8496450	MKQNYQGIPARLKO-UHFFFAOYSA-N	187.220	0.343	0	50	ACAA	in-vitro
NC[C@@H]1CC(=O)N(C2CCCC2)C1	12343482	ZOLCWNZDFIUXHL-QMMMGPOBSA-N	182.267	0.736	0	50	ACAA	
CCn1cnnc1[C@@H](C)N	12413869	YQFABFCRGKQFAG-RXMQYKEDSA-N	140.190	0.318	0	50	ACAA	
CCSc1nc2ncnc(N)n2n1	20153930	NWRNGJSUOYNDSQ-UHFFFAOYSA-N	196.239	0.214	0	50	ACAA	
O=C(O)c1cccc(OCCO)c1O	20593713	REOKCQWZJVFHKN-UHFFFAOYSA-N	198.174	0.462	0	50	ACAA	in-vitro
O=C(O)c1ccn2c1[C@H](C(=O)O)CC2	21299889	YVNBPFCIKDDTSM-ZCFIWIBFSA-N	195.174	0.758	0	50	ACAA	
CCNCC(=O)NC(CC)CC	44288816	VNKRMZGRRVXYAY-UHFFFAOYSA-N	172.272	0.901	0	50	ACAA	
C1CNC[C@@H](C2OCCO2)C1	47844233	QAFXKOPNBQVMIE-ZETCQYMHSA-N	157.213	0.359	0	50	ACAA	in-vitro
Cc1c(C(=O)O)ncn1C	66354495	MJWMSFLDPWTOSC-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	
COC(=O)/C=C(/C)N	84843286	XKORCTIIRYKLLG-ARJAWSKDSA-N	115.132	0.022	0	50	ACAA	in-vitro
O=C1Nc2ccccc2[C@H]1O	96085711	SGZFJWQQBHYNNF-SSDOTTSWSA-N	149.149	0.672	0	50	ACAA	in-vitro
N[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1CO	100079397	PDEGCYLJROJFDB-XUTVFYLZSA-N	139.198	0.128	0	50	ACAA	
O[C@@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@H]2[C@H]4[C@H]3[C@@H]21	247715190	MQOQCAIOFDSDDH-GRDZXBIESA-N	180.272	0.973	0	50	ACAA	
C[C@H]1CNCCC[C@]1(C)O	248081955	QKUWXLWUGJTCSX-YUMQZZPRSA-N	143.230	0.757	0	50	ACAA	
CC1(C(=O)N2CCC[C@H](N)C2)CC1	306173245	FLFZQYVCDSQYOU-QMMMGPOBSA-N	182.267	0.736	0	50	ACAA	
NC1CC(Cn2ccnc2)C1	575505115	JRMWEBHEMFJASH-UHFFFAOYSA-N	151.213	0.620	0	50	ACAA	
C[C@]1(C(=O)O)CCCCNC1=O	1772716686	NKTOEZHHQLIENC-QMMMGPOBSA-N	171.196	0.377	0	50	ACAA	
O=Cc1cnn2c1OCC1(COC1)C2	2325904021	FQCFPATUVRDAOQ-UHFFFAOYSA-N	194.190	0.105	0	50	ACAA	
Cc1cc(CO)c(O)c(CO)c1	157908	KUMMBDBTERQYCG-UHFFFAOYSA-N	168.192	0.685	0	50	ACAA	in-vitro
COC(=O)c1cccc(C(=O)OC)n1	190610	SNQQJEJPJMXYTR-UHFFFAOYSA-N	195.174	0.655	0	50	ACAA	in-vitro
OCC(F)(F)C(F)F	1555301	NBUKAOOFKZFCGD-UHFFFAOYSA-N	132.056	0.879	0	50	ACAA	in-vitro
CCOC(=O)CNC(=O)OCC	1747070	ORKAHUKYJCNDDI-UHFFFAOYSA-N	175.184	0.296	0	50	ACAA	
O=c1[nH]cncc1Cl	3209701	JPSKJAPKTIXPSV-UHFFFAOYSA-N	130.534	0.423	0	50	ACAA	in-vitro
CCNCCCN(C)C	5650423	DZHCTHQUBIPMKS-UHFFFAOYSA-N	130.235	0.548	0	50	ACAA	in-vitro
NC1CCN(C[C@@H]2CCCO2)CC1	20160250	RQYQSHZQUNROJX-JTQLQIEISA-N	184.283	0.589	0	50	ACAA	
CN1C[C@@H]2CC[C@H](C1)N2	20443520	OQMSHITZFTVBHN-KNVOCYPGSA-N	126.203	0.052	0	50	ACAA	in-vitro
CCCN1CCCNCC1	23070641	GXRSWAZGYHZTSQ-UHFFFAOYSA-N	142.246	0.692	0	50	ACAA	in-vitro
COC(=O)C1(F)CCOCC1	32915126	MMRSDRAYRVDTJH-UHFFFAOYSA-N	162.160	0.678	0	50	ACAA	in-vitro
O=C1CCCC2(CCNCC2)N1	33414797	ROVQEFKRZNILIZ-UHFFFAOYSA-N	168.240	0.409	0	50	ACAA	in-vitro
NCCNC(=O)Nc1ccccc1	35287544	YZKMURMKJCXVIE-UHFFFAOYSA-N	179.223	0.767	0	50	ACAA	in-vitro
COC1(C)CCNCC1	38540459	NHVNKCKANZAOOC-UHFFFAOYSA-N	129.203	0.775	0	50	ACAA	in-vitro
CC(C)(N)c1nnc(N)s1	54957007	NQDVFRNQGHUBHO-UHFFFAOYSA-N	158.230	0.314	0	50	ACAA	in-vitro
OC1CN(CC(F)(F)F)C1	70840749	XQYSYBCXJJTCJW-UHFFFAOYSA-N	155.119	0.225	0	50	ACAA	
CO[C@H]1CC[C@H](N)C1	86405615	BVILPGWUKJERFN-WDSKDSINSA-N	115.176	0.513	0	50	ACAA	in-vitro
O=C1C[C@H]2C=C[C@H]1CC21OCCO1	101082000	TYGUHAICRMHBGG-JGVFFNPUSA-N	180.203	0.895	0	50	ACAA	
O=C1N[C@H]([C@H]2CCCO2)C12CCC2	225513720	CPGKQFZFXFUWGH-HTQZYQBOSA-N	181.235	0.834	0	50	ACAA	in-vitro
COC(=O)C1=CN2C=CC=C[C@@H]2N1	242581665	OAZALAMPWNSIDQ-MRVPVSSYSA-N	178.191	0.316	0	50	ACAA	
C[C@H](N)CC1(O)CCC1	257908202	IEEPLTQYWQQBDI-LURJTMIESA-N	129.203	0.639	0	50	ACAA	
COC(=O)[C@H](N)C1(C(F)(F)F)CC1	1535054641	GKHFWOLMEUCNEN-BYPYZUCNSA-N	197.156	0.829	0	50	ACAA	
O=C(O)/C=C/CC(=O)O	160274	XVOUMQNXTGKGMA-OWOJBTEDSA-N	130.099	0.102	0	50	ACAA	endogenous,in-man
O=C(O)[C@@H]1CCCC[C@@H]1O	392569	SNKAANHOVFZAMR-RITPCOANSA-N	144.170	0.622	0	50	ACAA	in-vitro
CN(C)C(=O)c1cccc(N)c1	1669210	LZPLRAXAVPPVSX-UHFFFAOYSA-N	164.208	0.971	0	50	ACAA	in-vitro
CN(C=O)Cn1nnc2ccccc21	5342957	IOKZFCRJZNIUNN-UHFFFAOYSA-N	190.206	0.477	0	50	ACAA	
Cc1cccnc1NN	8626507	IRZALWDJCUHVNE-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
CCOC(=O)c1cncnc1C	8700135	VVZGEVKJTLFQQS-UHFFFAOYSA-N	166.180	0.962	0	50	ACAA	
Cn1ccnc1[C@H](O)C1CCNCC1	14807857	BJMLIKMTFQKDFH-SECBINFHSA-N	195.266	0.453	0	50	ACAA	
O=c1[nH]c2ccccc2[nH]c1=O	18182210	ABJFBJGGLJVMAQ-UHFFFAOYSA-N	162.148	0.216	0	50	ACAA	in-vitro
C[C@@H](NN)c1cccnc1	19268437	JJKJLQJCNDVKIC-ZCFIWIBFSA-N	137.186	0.606	0	50	ACAA	
N[C@@H]1CCCC(=O)C1	21986270	ASBBDDWCPOFASB-RXMQYKEDSA-N	113.160	0.457	0	50	ACAA	in-vitro
O=c1cc(C(F)(F)F)cn[nH]1	22067305	QWZSPFRUVNDATO-UHFFFAOYSA-N	164.086	0.789	0	50	ACAA	in-vitro
Cc1cc(C)nc(CO)n1	39053122	FZTVDDYZOWRJJO-UHFFFAOYSA-N	138.170	0.586	0	50	ACAA	in-vitro
CC(C)=C(CO)CCO	43198736	DFMASPMPDALNHN-UHFFFAOYSA-N	130.187	0.698	0	50	ACAA	
CCCn1nc(N)nc1C	49584931	ZZGBQCDYVODUBW-UHFFFAOYSA-N	140.190	0.579	0	50	ACAA	in-vitro
O=C(O)c1ccc2ncnn2c1	72482128	YYUHEGMACRELPY-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
CCc1c(C)n2ncnc2[nH]c1=O	129030471	ZGTUFDTUXXIOQZ-UHFFFAOYSA-N	178.195	0.288	0	50	ACAA	
COC(=O)[C@@H]1CCN1C1CCOCC1	158763459	FJBYOMNTEKKEMJ-VIFPVBQESA-N	199.250	0.413	0	50	ACAA	
C[C@@H]1CCOB(OCCN(C)C)O1	169808915	NYGGAFJPZFOXAN-MRVPVSSYSA-N	187.048	0.375	0	50	ACAA	
COC(=O)c1cc(N)cc(OC)n1	214919874	GSXFUCFDRMXIKB-UHFFFAOYSA-N	182.179	0.459	0	50	ACAA	
CC(C)[C@@H]1OC[C@H]1N	221550798	XLWOTGBMPXQMNS-RITPCOANSA-N	115.176	0.369	0	50	ACAA	
CCC(=O)N[C@H]1CC[C@@H](N)CC1	238214201	JERYOQDBDQDLTG-ZKCHVHJHSA-N	170.256	0.783	0	50	ACAA	
O[C@@H]1CCCN([C@H]2CCCNC2)C1	252619520	VLHVFQLTMXOXJI-VHSXEESVSA-N	184.283	0.195	0	50	ACAA	
NCCNC(=O)[C@H]1CCC[C@@H](F)C1	335624487	FCPZLEUVSBFYKW-JGVFFNPUSA-N	188.246	0.590	0	50	ACAA	
NC[C@H]1CC[C@]12CCCO2	1775954921	XOFJSSNFLZTQGF-HTQZYQBOSA-N	141.214	0.904	0	50	ACAA	
CN[C@@H](CC(C)C)C(=O)O	160405	XJODGRWDFZVTKW-LURJTMIESA-N	145.202	0.705	0	50	ACAA	in-vitro
COc1ccc(-c2n[nH]c(=O)[nH]2)cc1	172706	DRDAFSWEKMYWPK-UHFFFAOYSA-N	191.190	0.774	0	50	ACAA	
CN(CC(=O)O)C(=O)c1ccco1	280872	XGUIRNHIRGCLJK-UHFFFAOYSA-N	183.163	0.436	0	50	ACAA	
CN1C(=O)c2ccccc2[C@@H]1O	335289	UCEXMNLISKKYAE-QMMMGPOBSA-N	163.176	0.763	0	50	ACAA	
NC1(CO)CC=CC1	2527635	NWIIFKYGKOLKML-UHFFFAOYSA-N	113.160	0.026	0	50	ACAA	
O=C(O)c1n[nH]cc1Cl	4716339	ZOLUACWHRMUETA-UHFFFAOYSA-N	146.533	0.761	0	50	ACAA	in-vitro
COc1c[nH]ccc1=O	5115700	XKECCYGTTKNLOC-UHFFFAOYSA-N	125.127	0.384	0	50	ACAA	in-vitro
N[C@@H](c1ccccc1)S(=O)(=O)O	6575724	SFQYPJWMDCFIGD-SSDOTTSWSA-N	187.220	0.532	0	50	ACAA	
NC(=S)c1ccccn1	15858193	HYKQYVSNFPWGKQ-UHFFFAOYSA-N	138.195	0.716	0	50	ACAA	in-vitro
COc1c(C)nc(SC)[nH]c1=O	15922254	LIGHTEXHLKIULB-UHFFFAOYSA-N	186.236	0.809	0	50	ACAA	
CC[C@H]1C=CCN1	19093184	ORNUPIIUYHGIQI-LURJTMIESA-N	97.161	0.924	0	50	ACAA	
NCCN1C[C@H]2C=C[C@@H]1C2	34933681	LMMHCYXULJUMBC-JGVFFNPUSA-N	138.214	0.205	0	50	ACAA	
Nc1cccc(F)c1CO	39118666	PHBLZACTWWFAER-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	in-vitro
O[C@H]1CNC[C@@H]1c1ccccc1	51971706	LKWOEDBCCDPEQB-ZJUUUORDSA-N	163.220	0.734	0	50	ACAA	
CC1(F)CC(N)C1	88613768	AOYYTLOIJHHVQS-UHFFFAOYSA-N	103.140	0.836	0	50	ACAA	in-vitro
NS(=O)(=O)c1cccc2[nH]ccc12	113612597	WOYCLZOYKGDAGG-UHFFFAOYSA-N	196.231	0.815	0	50	ACAA	
OC[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1CO	140832764	FYTVZXRDKATZTF-AXTSPUMRSA-N	168.236	0.799	0	50	ACAA	
C[C@@]1(C(N)=O)CCC(=O)N1C1CC1	218776320	YPCOMYCMZGNKMK-VIFPVBQESA-N	182.223	0.015	0	50	ACAA	
C=CC(=O)N[C@@H]1CCOC1(C)C	307366424	NFLHWMGAFAOTLJ-SSDOTTSWSA-N	169.224	0.856	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2C(=O)O	307470994	WLSWKHIKVUKXAW-VGRMVHKJSA-N	169.224	0.835	0	50	ACAA	
N#CN1CCC(CN)CC1	575497414	HBEPUKGCKLXVLQ-UHFFFAOYSA-N	139.202	0.138	0	50	ACAA	
COC(=O)[C@H](N)C1C[C@H]2C[C@@H]2C1	704162129	SXMGDUQTTGYION-ATRFCDNQSA-N	169.224	0.533	0	50	ACAA	
CCC(=O)CC(=O)OC	391839	XJMIXEAZMCTAGH-UHFFFAOYSA-N	130.143	0.529	0	50	ACAA	
C[C@H](O)[C@H]1CCCC[C@@H]1O	1319163	MVYIQVQYQBTWRR-RNJXMRFFSA-N	144.214	0.918	0	50	ACAA	in-vitro
COCCCOCCCO	1847857	QCAHUFWKIQLBNB-UHFFFAOYSA-N	148.202	0.422	0	50	ACAA	
Nc1cccc2c1COC2=O	2529199	KOIAVJZQMYBLJJ-UHFFFAOYSA-N	149.149	0.939	0	50	ACAA	in-vitro
Oc1cncnc1	4566580	LTXJLQINBYSQFU-UHFFFAOYSA-N	96.089	0.182	0	50	ACAA	in-vitro
CCCn1nc(C(N)=O)cc1C	9134159	RAPOJNFIMBEJRG-UHFFFAOYSA-N	167.212	0.700	0	50	ACAA	
CC[C@H](NC)C(=O)OC	13346983	INBBIXRVEUBDRU-YFKPBYRVSA-N	131.175	0.157	0	50	ACAA	in-vitro
Oc1ccc(O)nc1	13527001	CHGPEDOMXOLANF-UHFFFAOYSA-N	111.100	0.493	0	50	ACAA	in-vitro
CS(=O)(=O)c1nccc(Cl)n1	15444638	BWVZLXTZQHILRC-UHFFFAOYSA-N	192.627	0.534	0	50	ACAA	in-vitro
N[C@H](NC=O)C(Cl)(Cl)Cl	19899180	OVNMLLDTMRZBRY-UWTATZPHSA-N	191.445	0.387	0	50	ACAA	
CCc1[nH]nc2c1CNCC2	21953415	ZLDCRTPWKGHTNK-UHFFFAOYSA-N	151.213	0.618	0	50	ACAA	
CCCC[C@@H](N)C(=O)OC	55157323	TVZNFYXAPXOARC-ZCFIWIBFSA-N	145.202	0.677	0	50	ACAA	in-vitro
CC1(C(=O)N[C@H]2CCCNC2)CC1	306521734	GPJPDZQVHYIHTK-QMMMGPOBSA-N	182.267	0.655	0	50	ACAA	
COCn1nc(Cl)nc1C(=O)O	604400427	NHCNSNMONWIBDE-UHFFFAOYSA-N	191.574	0.234	0	50	ACAA	
N[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21	675050901	ZXMYRTILLIAGKD-UOYQFSTFSA-N	125.171	0.121	0	50	ACAA	
CCOC(=O)c1c(C)nc(N)nc1O	1775956369	TURHZMCFYALWQS-UHFFFAOYSA-N	197.194	0.250	0	50	ACAA	
FC(F)C1=NOC2(CNC2)C1	1857779841	QHNCCZMUNDVDIT-UHFFFAOYSA-N	162.139	0.370	0	50	ACAA	
NC(=O)[C@@H]1C[C@H](c2ccccc2)CN1	1875277079	FIMSVGSMVREODS-UWVGGRQHSA-N	190.246	0.617	0	50	ACAA	
CCOC(=O)[C@@H]1CCCNC1	57099	XIWBSOUNZWSFKU-SSDOTTSWSA-N	157.213	0.549	0	50	ACAA	in-vitro
Cc1cc(CN)nn1C	158739	JGYXJOBBROGMLL-UHFFFAOYSA-N	125.175	0.187	0	50	ACAA	in-vitro
O=C(O)c1cc(=O)c(O)co1	336736	UUUICOMMFFTCHS-UHFFFAOYSA-N	156.093	0.044	0	50	ACAA	in-vitro
CN(Cc1ccccc1)C[C@@H](O)CO	405287	HGPHYOVGIFFHJB-LLVKDONJSA-N	195.262	0.472	0	50	ACAA	in-vitro
COC(CC(C)=O)OC	1583673	PJCCSZUMZMCWSX-UHFFFAOYSA-N	132.159	0.584	0	50	ACAA	endogenous,in-man
CCOCCOCCOCCO	2041050	WFSMVVDJSNMRAR-UHFFFAOYSA-N	178.228	0.048	0	50	ACAA	
CC[C@H]1SC(N)=NC1=O	5247730	PSPSFWYKIZUQOO-GSVOUGTGSA-N	144.199	0.353	0	50	ACAA	in-vitro
Nc1ccc2c(c1)CNCCN2	12650560	GIRWLCALFPKOHC-UHFFFAOYSA-N	163.224	0.784	0	50	ACAA	
Nc1cccc2c1OCC(=O)N2	15021822	ACJWMXHKIDYANL-UHFFFAOYSA-N	164.164	0.600	0	50	ACAA	in-vitro
NNCC1CCC1	19388747	YTNZABLXXHNXQZ-UHFFFAOYSA-N	100.165	0.250	0	50	ACAA	in-vitro
NC[C@H]1CNc2ccccc2O1	20357704	IGINVTLDGILHIM-ZETCQYMHSA-N	164.208	0.818	0	50	ACAA	
NC1(CO)Cc2ccccc2C1	38124736	KWGNCGJHXQVIOE-UHFFFAOYSA-N	163.220	0.475	0	50	ACAA	in-vitro
O=C(O)c1cnn2c1OCCC2	45930306	LARVLEBTOMBFRH-UHFFFAOYSA-N	168.152	0.364	0	50	ACAA	in-vitro
C[C@@H](N)C[C@@H](C)O	75517376	RTFVYTOTESLFBG-RFZPGFLSSA-N	103.165	0.105	0	50	ACAA	in-vitro
Cc1cc(C)n2nc(C=O)nc2n1	82398834	WSPTZMRMBBUVSH-UHFFFAOYSA-N	176.179	0.554	0	50	ACAA	in-vitro
CC1(C)CC(=O)CCN1	82411300	NPANULWSOUGZFU-UHFFFAOYSA-N	127.187	0.718	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NC1(C(=N)N)CC1	113202938	QRCDHLUHNINTQN-UHFFFAOYSA-N	199.254	0.980	0	50	ACAA	
C[C@@H](O)c1ncc(C(=O)O)s1	170687938	YIVPVTFGZULOPO-GSVOUGTGSA-N	173.193	0.895	0	50	ACAA	
Cn1nccc1[C@@H]1OCC[C@H]1N	238855850	SZODTXFPWVBAML-HTRCEHHLSA-N	167.212	0.209	0	50	ACAA	
N[C@@H]1CCO[C@H]1c1ccc(O)nc1	238860553	ZWSHRLIYBBOYMC-APPZFPTMSA-N	180.207	0.576	0	50	ACAA	
C=CC(=O)N1CCO[C@@H](C)CC1	720403055	AFTOHVDKHINXTK-QMMMGPOBSA-N	169.224	0.810	0	50	ACAA	
Cc1cc2ncnn2cc1N	958750548	IGKDOJNYCDGKOZ-UHFFFAOYSA-N	148.169	0.620	0	50	ACAA	
COCc1nocc1C=O	1535640704	SYTZHUPSVSZOSQ-UHFFFAOYSA-N	141.126	0.634	0	50	ACAA	
O=C(O)c1cccc(=O)[nH]1	156920	VRCWSYYXUCKEED-UHFFFAOYSA-N	139.110	0.073	0	50	ACAA	in-vitro
Cc1ccn(Cc2nnc(S)o2)n1	2537801	SAAOPXZRPWGIDA-UHFFFAOYSA-N	196.235	0.912	0	50	ACAA	
NC(=S)c1ccn[nH]1	2546142	HQGBNXIKIHVWIR-UHFFFAOYSA-N	127.172	0.044	0	50	ACAA	in-vitro
O=C(O)CC(F)(F)CC(=O)O	3227121	DJEGOLDQLZCAOL-UHFFFAOYSA-N	168.095	0.571	0	50	ACAA	
N[C@H]1c2ccccc2CC[C@H]1O	6535956	NBUGQUVHXNWCTQ-ZJUUUORDSA-N	163.220	0.994	0	50	ACAA	in-vitro
O=C1NCCN[C@H]1Cc1ccccc1	15015321	XEJMAPBQIWVIRL-JTQLQIEISA-N	190.246	0.317	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC(CO)C1	15446215	HXRDRJKAEYHOBB-UHFFFAOYSA-N	187.239	0.846	0	50	ACAA	in-vitro
Cc1c[nH]c(CNC2CC2)n1	22861458	VAFNVIBXNPWOAA-UHFFFAOYSA-N	151.213	0.970	0	50	ACAA	
CC(C)(C)N1CC[C@@H](N)C1	33426990	UTEZMBDWXGWOQJ-SSDOTTSWSA-N	142.246	0.818	0	50	ACAA	in-vitro
COc1cnccc1CN	35569971	HORLVFVZWZFFFI-UHFFFAOYSA-N	138.170	0.549	0	50	ACAA	in-vitro
N=C(N)NC(=N)N1CCCCCC1	38409880	NHYRTNOKXVQKOX-UHFFFAOYSA-N	183.259	0.280	0	50	ACAA	
CC1(C)CNCC[C@@H]1O	40448342	ZCCBPOMEIUZJMR-LURJTMIESA-N	129.203	0.367	0	50	ACAA	in-vitro
c1nc([C@H]2CCCNC2)no1	60393379	FAPUBBZZFHTOQQ-LURJTMIESA-N	153.185	0.537	0	50	ACAA	
CCOC(=O)c1cc2ncccn2n1	72233275	HDHWFJFNCDMGJK-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
CCOC(=O)C1=C(N)[C@@H](C)OC1	95704783	OWGCXAHHNMWHLQ-RXMQYKEDSA-N	171.196	0.181	0	50	ACAA	
N[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	100079341	FCYFJGGJCJDCPB-YTLHQDLWSA-N	153.181	0.220	0	50	ACAA	in-vitro
OC[C@]12COC[C@@H]1C2	115843136	XSWOPLJKFIQKGK-NTSWFWBYSA-N	114.144	0.015	0	50	ACAA	in-vitro
Nc1ccc2c(c1)CNC(=O)CC2	117920522	ARFLGHTUXQKETL-UHFFFAOYSA-N	176.219	0.831	0	50	ACAA	
C[C@@H]1CNCc2ccnn21	169798587	IFXJRUFJNGIPHJ-ZCFIWIBFSA-N	137.186	0.547	0	50	ACAA	in-vitro
CC(C)NC(=O)NCC1(N)CCC1	232657010	LLBWXUSFXPOQSW-UHFFFAOYSA-N	185.271	0.575	0	50	ACAA	
O=C1CCNCCCCCCN1	238591310	RPTDWQWOLTVUKT-UHFFFAOYSA-N	170.256	0.656	0	50	ACAA	
O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(C(=O)O)[C@H]1[C@@H]3[C@@H]42	238853561	KBMWEJWOWMZMMD-WFKCQYSJSA-N	190.198	0.398	0	50	ACAA	in-vitro
NC[C@H]1CCOC12CCOCC2	257810005	ADRZCKLVBRWNPR-MRVPVSSYSA-N	171.240	0.531	0	50	ACAA	
CC(C)n1cc(C(=O)O)nc1O	257872071	IGXPWGSFZSBOLZ-UHFFFAOYSA-N	170.168	0.868	0	50	ACAA	
CSC1CC(N)C1	259173188	HXGNCEODWVLWIA-UHFFFAOYSA-N	117.217	0.839	0	50	ACAA	in-vitro
C=CC(=O)N1CCC[C@@H](CC(N)=O)C1	791377562	BBZJFKJLAKVOKU-QMMMGPOBSA-N	196.250	0.286	0	50	ACAA	
NC(=O)/C=C/C(=O)Nc1ccccc1	241917	ODGJJMUVZXDCFG-VOTSOKGWSA-N	190.202	0.667	0	50	ACAA	
COC(=O)[C@H]1CCCC[C@H]1O	399103	IAJQZEQYGUQTQS-NKWVEPMBSA-N	158.197	0.711	0	50	ACAA	
O=C(O)C(F)(F)C(F)F	1845748	PXRROZVNOOEPPZ-UHFFFAOYSA-N	146.039	0.971	0	50	ACAA	in-vitro
CCN(C(C)=O)[C@@H]1CCNC1	2522722	NHMWGGURJSUYGU-MRVPVSSYSA-N	156.229	0.217	0	50	ACAA	in-vitro
O=C(O)[C@@H](O)c1ccc2c(c1)OCO2	2584489	CLUJFRCEPFNVHW-QMMMGPOBSA-N	196.158	0.533	0	50	ACAA	in-vitro,metabolite
COc1ccc(CNCC(=O)O)cc1	4670153	QEOHOHDWOLGNLN-UHFFFAOYSA-N	195.218	0.869	0	50	ACAA	biogenic,in-vitro
Nc1cncc(O)c1	14982076	YZSGZMGPVYECOU-UHFFFAOYSA-N	110.116	0.369	0	50	ACAA	in-vitro
COCCN(C)CCC(=O)O	19090740	NBCHCTXINNBTRM-UHFFFAOYSA-N	161.201	0.039	0	50	ACAA	in-vitro
CC[C@@H](N)c1ncnn1CC	19092966	DEJVXGNMEHLRIV-ZCFIWIBFSA-N	154.217	0.708	0	50	ACAA	in-vitro
CN1CC[C@H]2CNCC[C@@H]21	25877059	APQINZAHFHXIRJ-YUMQZZPRSA-N	140.230	0.300	0	50	ACAA	in-vitro
O=C1[C@H]2C[C@H]2C(=O)[C@H]2C[C@@H]12	45071033	UUQZQLOXWOXPCR-GUCUJZIJSA-N	136.150	0.410	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)N2	57219030	FCRTVZBUJDHXNR-OCAPTIKFSA-N	198.266	0.968	0	50	ACAA	in-vitro
O=C1NCCC[C@H]1N1CCCCC1	75403505	SAQUDTWVZQIELT-SECBINFHSA-N	182.267	0.751	0	50	ACAA	
C1CC12CNC2	84304658	RHVACWSWOHDPBX-UHFFFAOYSA-N	83.134	0.370	0	50	ACAA	in-vitro
O=C1N[C@@H]2[C@@H]1C[C@H]1CC[C@H]21	101043269	LNAQANQCWJQPIO-BWBBJGPYSA-N	137.182	0.531	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@H]2O[C@H]2C1	143207348	QCGKUFZYSPBMAY-VQVTYTSYSA-N	156.181	0.727	0	50	ACAA	in-vitro
Cn1nccc1[C@H]1C[C@@H](N)CCO1	164796286	FSYSYUOZJAUBEU-IONNQARKSA-N	181.239	0.599	0	50	ACAA	
CCNC(=O)NCC(N)(CC)CC	168499717	GUQNBXCHRLDUOP-UHFFFAOYSA-N	187.287	0.823	0	50	ACAA	
CC(C)(C[C@H]1CCCNC1)C(N)=O	238851104	FBUQVCCRZBSYAJ-MRVPVSSYSA-N	184.283	0.888	0	50	ACAA	
O=C(O)C(F)(F)[C@H]1CCNC1	257832573	ABARNWJWQOCSTO-BYPYZUCNSA-N	165.139	0.316	0	50	ACAA	
CCOC(=O)c1ncoc1CN	257980822	JOVLJKGOAODDGJ-UHFFFAOYSA-N	170.168	0.310	0	50	ACAA	
C[C@@H]1[C@@H](CN)C1(F)F	306899241	ZUENBKHBKYDEOV-QWWZWVQMSA-N	121.130	0.846	0	50	ACAA	
CC[C@H]1NCC[C@@H]1N1CCOCC1	575548279	CLLNYPFUSOTJHW-ZJUUUORDSA-N	184.283	0.459	0	50	ACAA	
COc1ncccc1CCNC(C)=O	685820159	IUGUNKKIOWGUHL-UHFFFAOYSA-N	194.234	0.769	0	50	ACAA	
COCC12CC(C(=O)O)(C1)C2	1875378345	ANVCQLAOCSFXDU-UHFFFAOYSA-N	156.181	0.888	0	50	ACAA	
CCOC(=O)c1c(C)noc1N	108211	ULIKRPZEQZFBPS-UHFFFAOYSA-N	170.168	0.742	0	50	ACAA	
N#CN1CCCC1	1676633	QJRYYOWARFCJQZ-UHFFFAOYSA-N	96.133	0.563	0	50	ACAA	in-vivo
NC[C@H](O)c1cccnc1	4245374	BTKNUYMZBBWHIM-ZETCQYMHSA-N	138.170	0.074	0	50	ACAA	in-vitro
NCC[C@H]1CCCO1	6904665	ZCOIVJPCZLPQPT-ZCFIWIBFSA-N	115.176	0.514	0	50	ACAA	in-vitro
CCc1cc(=O)[nH]c(C)n1	8698459	VDXKPQUYEALWON-UHFFFAOYSA-N	138.170	0.641	0	50	ACAA	
NC(=O)c1n[nH]c2ccccc12	12235279	DITBWPUMEUDVLU-UHFFFAOYSA-N	161.164	0.662	0	50	ACAA	in-vitro
O=C(O)c1ccc(-n2cnnc2)nc1	12374857	WYIKCPUHGCYKNZ-UHFFFAOYSA-N	190.162	0.361	0	50	ACAA	in-vitro
O=c1[nH]ncc2ccccc12	16890049	IJAPPYDYQCXOEF-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
COCC(=O)c1ccccn1	19091480	STFOOBKKZQROQT-UHFFFAOYSA-N	151.165	0.911	0	50	ACAA	in-vitro
C[C@@H]1CO[C@H](C)CN1	20282325	RPSYMAMREDJAES-PHDIDXHHSA-N	115.176	0.383	0	50	ACAA	
COC(=O)C[C@@H]1CCCC1=O	21988080	FCUFQALZTPBXTC-LURJTMIESA-N	156.181	0.919	0	50	ACAA	in-vitro
COc1nn(C)cc1C(=O)O	26189578	VABYAAYEPSRUOM-UHFFFAOYSA-N	156.141	0.127	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CCN[C@H]2C[C@H]21	57219034	MALCQJIQWIWGOV-JGVFFNPUSA-N	198.266	0.968	0	50	ACAA	in-vitro
CC1(C)CN(CC(=O)O)C1	86683018	MLZZBHAHQPCMSP-UHFFFAOYSA-N	143.186	0.413	0	50	ACAA	in-vitro
Nc1cccc(N2CCNCC2=O)c1	95896277	PGUYPEBXXBSLCE-UHFFFAOYSA-N	191.234	0.205	0	50	ACAA	in-vitro
COCn1nccc1C(=O)O	199881839	PVZOKQCCMGYNQJ-UHFFFAOYSA-N	156.141	0.185	0	50	ACAA	
O=C(O)[C@@H]1CNC[C@@H](C(F)(F)F)C1	213036099	FYCAOBWFMRWJHV-WHFBIAKZSA-N	197.156	0.859	0	50	ACAA	
O=C1[C@H](O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	230115424	UDDIWRLVXQHDBU-QYYLWSOASA-N	150.177	0.368	0	50	ACAA	
COc1cc(C(N)=O)cnc1Cl	230650465	GEDDULRRCOXEQD-UHFFFAOYSA-N	186.598	0.843	0	50	ACAA	
C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@H]1N	238857284	YPBOFUPYTPWEQK-OUAUKWLOSA-N	198.310	0.835	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@H]2C=C[C@H]2[C@H]1C(=O)O	247352969	COOXWMGUZWYMSO-JGWLITMVSA-N	168.148	0.204	0	50	ACAA	
CCCC(=O)N1CC(O)(C(F)F)C1	335411176	DVPXGSMYDRDJNG-UHFFFAOYSA-N	193.193	0.625	0	50	ACAA	
OC1(C[C@@H]2CO2)CCOCC1	536948645	KLRMJNVQRFMHEJ-SSDOTTSWSA-N	158.197	0.317	0	50	ACAA	
CCc1nn(CC(=O)C2CC2)c(=O)o1	1875282324	XPBAOLKKUFRYSC-UHFFFAOYSA-N	196.206	0.378	0	50	ACAA	
Nc1nc(N)c2c(F)cccc2n1	156168	ZFIDHZVBIBPRBQ-UHFFFAOYSA-N	178.170	0.933	0	50	ACAA	in-vitro
NC(=O)CNC(=O)NC1CCCCC1	395846	GIKXYCCRULVNDY-UHFFFAOYSA-N	199.254	0.104	0	50	ACAA	
O=C1CC2CC(=O)CC2C1	406950	HAFQHNGZPQYKFF-UHFFFAOYSA-N	138.166	0.945	0	50	ACAA	
Nc1ccc2c(c1)ncn2CCO	798919	QVMFSBBGSVJINR-UHFFFAOYSA-N	177.207	0.611	0	50	ACAA	in-vitro
CCOC(=O)C(C)C(=O)OCC	1648185	UPQZOUHVTJNGFK-UHFFFAOYSA-N	174.196	0.749	0	50	ACAA	in-vitro
CC1=CS(=O)(=O)CC1	4064242	CVRIUGAFUILOQH-UHFFFAOYSA-N	132.184	0.709	0	50	ACAA	in-vitro
C[C@@H]1CC(=O)c2cnc(N)nc2C1	4777192	JZVAVPSXDGOXIX-YFKPBYRVSA-N	177.207	0.824	0	50	ACAA	
NS(=O)(=O)C1CCCCC1	17173225	AAYHAFZXFMIUSN-UHFFFAOYSA-N	163.242	0.608	0	50	ACAA	in-vitro
CCCN[C@@H](C)CO	19092659	RBDMEECWQBIBGN-LURJTMIESA-N	117.192	0.367	0	50	ACAA	in-vitro
COC(=O)[C@H](N)c1ccc(OC)cc1	20247048	CHXXZNYVXXJUSN-SECBINFHSA-N	195.218	0.868	0	50	ACAA	biogenic,in-vitro
C[C@H](CO)N1CCCC1	34925163	OIINYTXPBGXEEH-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	
CCCNC(=O)[C@@H](N)CC	36870995	WKTDYVDQRCXODR-LURJTMIESA-N	144.218	0.250	0	50	ACAA	
C1CCC2(CNC2)OC1	82048394	SBULNORPQJCVIL-UHFFFAOYSA-N	127.187	0.529	0	50	ACAA	in-vitro
O[C@@H]1CCNCC12CC2	82411298	XFVIPNSXLIWOIR-ZCFIWIBFSA-N	127.187	0.121	0	50	ACAA	
C[C@@]12CCCC(=O)[C@H]1O2	100008122	QDIYYQQYVPMKJZ-RNFRBKRXSA-N	126.155	0.897	0	50	ACAA	
COC(=O)[C@H]1NCCC[C@H]1C	147889066	XLUMYCGNCPXPIY-RQJHMYQMSA-N	157.213	0.548	0	50	ACAA	
COCCOCCOCCCO	159769979	QBHPYEIJQRUYLB-UHFFFAOYSA-N	178.228	0.048	0	50	ACAA	
CNS(=O)(=O)CCC(F)(F)F	220776721	XYHFKSLCAPHXSB-UHFFFAOYSA-N	191.174	0.488	0	50	ACAA	
CN1CC[C@H](O)[C@@H]2CCC[C@H]21	230039401	SYOFKZCZCYMACF-HLTSFMKQSA-N	155.241	0.852	0	50	ACAA	
COC(=O)[C@]12[C@H]3[C@H]4[C@@H]5C[C@H]([C@H]41)[C@@H]2[C@@H]53	247860952	VZNFAXUDGDVVBT-JBXUOULNSA-N	176.215	0.917	0	50	ACAA	
O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]3O[C@H]3C[C@@H]12	254797802	HZGOREPCCSVKGA-BDJQNANKSA-N	166.220	0.791	0	50	ACAA	
O[C@@H]1[C@H]2C[C@@H]3C4C2C2C4[C@H](C[C@H]21)[C@H]3O	257357822	QEWPKZUNKWGTPE-LQPJYNCMSA-N	192.258	0.486	0	50	ACAA	
COC12CC(N)(C1)C2	306324242	GFDQQBBUZRWEIT-UHFFFAOYSA-N	113.160	0.267	0	50	ACAA	
C[C@H](F)CN[C@H](C(=O)O)C1CC1	2325763467	YFKOVTCACOCBHU-FSPLSTOPSA-N	175.203	0.797	0	50	ACAA	
O=C(O)c1ccncc1C(=O)O	105344	MUYSADWCWFFZKR-UHFFFAOYSA-N	167.120	0.478	0	50	ACAA	in-vitro
Cc1cc(C(N)=O)c(N)s1	2149959	DVGHAYAFIHAXOR-UHFFFAOYSA-N	156.210	0.738	0	50	ACAA	in-vitro
O=C1N[C@H]2CCCC[C@@H]12	2387069	SQHJLZVUXVHXKC-RITPCOANSA-N	125.171	0.675	0	50	ACAA	
NC(=S)NCCN1CCCCC1	2545184	ANIWOJALUCBCGB-UHFFFAOYSA-N	187.312	0.306	0	50	ACAA	
NCc1ccoc1	2582857	XNABHFLZYMCJHE-UHFFFAOYSA-N	97.117	0.738	0	50	ACAA	in-vitro
N=C(N)N1CCc2ccccc2C1	3594299	JWPGJSVJDAJRLW-UHFFFAOYSA-N	175.235	0.938	0	50	ACAA	endogenous,world
O=C1C[C@@](O)(CF)CCO1	5134254	DPPMVKMESJJAJZ-ZCFIWIBFSA-N	148.133	0.024	0	50	ACAA	
Nc1cccc(Cn2cncn2)c1	5177701	LFINNEVQJQXPHN-UHFFFAOYSA-N	174.207	0.909	0	50	ACAA	in-vitro
COC(/C=C/C(OC)OC)OC	12406186	ZFGVCDSFRAMNMT-AATRIKPKSA-N	176.212	0.780	0	50	ACAA	in-vitro
Cc1ncc[nH]c1=O	14491607	LDQRWMQHTORUIY-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	in-vitro
CC(C)N(C)CC(=O)O	19092497	RMLIHPQMHVOHNZ-UHFFFAOYSA-N	131.175	0.411	0	50	ACAA	in-vitro
CCN1CCC(CN)(N(C)C)CC1	19436181	IEMSHOQNZVVJSP-UHFFFAOYSA-N	185.315	0.361	0	50	ACAA	in-vitro
NC[C@@H](O)CN1CCCCCC1	19685114	UFQOSDAWMDMNMM-SECBINFHSA-N	172.272	0.182	0	50	ACAA	in-vitro
CN1C[C@H](C(=O)O)Oc2ccccc21	26340305	SSVIRLKDUUXSTR-SECBINFHSA-N	193.202	0.968	0	50	ACAA	in-vitro
c1ncn([C@H]2CCCNC2)n1	39090917	BXSGLNRNBMUCIM-ZETCQYMHSA-N	152.201	0.203	0	50	ACAA	in-vitro
Cc1cc(=O)c(C=O)c[nH]1	39419351	NOUNHEZHLBBHKJ-UHFFFAOYSA-N	137.138	0.496	0	50	ACAA	in-vitro
COc1ccc2c(c1)n(C)c(=O)n2C	85344901	PGQJOZYMYDAMHP-UHFFFAOYSA-N	192.218	0.886	0	50	ACAA	
Nc1c(Cl)cc[nH]c1=O	95763763	UIAAWKLXNNXEJG-UHFFFAOYSA-N	144.561	0.611	0	50	ACAA	in-vitro
Cc1cc(N)c(C(=O)O)cc1O	96028999	YZUKNPZJZZSSEW-UHFFFAOYSA-N	167.164	0.981	0	50	ACAA	in-vitro
Nc1cc2[nH]c(=O)ccc2cn1	141993543	QRKPBYJUVGZAGC-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	
NCCC1(C(=O)O)CCCC1	149393094	MANGVQVYYPCEMF-UHFFFAOYSA-N	157.213	0.980	0	50	ACAA	
Nc1cn(C2COC2)cn1	220005191	KBCVFCGCSKDYMO-UHFFFAOYSA-N	139.158	0.037	0	50	ACAA	
O=C(O)[C@@]1(C2CCCC2)CCNC1=O	521399168	WTXLBDVMTVDMID-SNVBAGLBSA-N	197.234	0.768	0	50	ACAA	
COC[C@@H](N)C1(O)CCCCC1	958528565	VAQQAHYKYAMKBT-MRVPVSSYSA-N	173.256	0.655	0	50	ACAA	
O=C(O)Cn1cc([C@H]2CCOC2)cn1	1535642483	HNADSHHZXFLIDA-ZETCQYMHSA-N	196.206	0.472	0	50	ACAA	
COC(=O)[C@H]1CCNC12CC2	1775954768	HTXBOHBBMHWEQX-ZCFIWIBFSA-N	155.197	0.302	0	50	ACAA	
NC[C@H]1C[C@H](n2ccnc2)C1	1857778175	KAHPGTURDYHTNN-ZKCHVHJHSA-N	151.213	0.793	0	50	ACAA	
O=C(O)c1ccnn1-c1ccncc1	1857781081	JPTWSICBZLFMJT-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	
O=C(O)[C@H]1CCCS1	900769	MZOYMQRKTJRHGJ-SCSAIBSYSA-N	132.184	0.967	0	50	ACAA	in-vitro
CC(=O)Nc1cncc(C(=O)O)c1	1609448	KMRQIJRSLWWZAM-UHFFFAOYSA-N	180.163	0.738	0	50	ACAA	in-vitro
NC[C@@H](O)c1cccc(F)c1	2010921	KLIPUNKCUPNMHM-MRVPVSSYSA-N	155.172	0.818	0	50	ACAA	in-vitro
O=C(O)c1ccc(-n2ccnc2)nc1	2508500	HHWABXGAQNCVFW-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(CO)cc1	2580675	LUECCFBGAJOLOX-UHFFFAOYSA-N	186.232	0.582	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCCCN1	4028351	OPFURXRZISKMJV-ZCFIWIBFSA-N	143.186	0.603	0	50	ACAA	biogenic,in-vitro
N[C@@H](C(=O)O)C1=CCC=CC1	4262033	JBJJTCGQCRGNOL-SSDOTTSWSA-N	153.181	0.675	0	50	ACAA	in-vitro
Oc1ccc(Cl)nn1	8616208	YICPBKWYZXFJNB-UHFFFAOYSA-N	130.534	0.836	0	50	ACAA	in-vitro
CC(=O)/N=c1/scc(C)n1C	12416500	RUKRTDIRMBFTLT-BQYQJAHWSA-N	170.237	0.842	0	50	ACAA	
CN(C)C[C@H]1CCNC1	15019560	DDROADVTQNAKPF-ZETCQYMHSA-N	128.219	0.158	0	50	ACAA	in-vitro
CCCN1CCNCC1	19230198	QLEIDMAURCRVCX-UHFFFAOYSA-N	128.219	0.302	0	50	ACAA	in-vitro
Cc1ccc(C(=N)N)cn1	26898068	PPLMEHNMGUDFEG-UHFFFAOYSA-N	135.170	0.674	0	50	ACAA	
OC[C@@H]1COc2cscc2O1	34781156	YFCHAINVYLQVBG-RXMQYKEDSA-N	172.205	0.880	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1CO	36040107	OCKKMJSVLVALMF-NKWVEPMBSA-N	187.239	0.892	0	50	ACAA	in-vitro
CON(C)C(=O)[C@H]1CCOC1	39065319	DKBCSKRFSZEHFE-LURJTMIESA-N	159.185	0.043	0	50	ACAA	
CCn1nc(CO)c2c1CCNC2	49584936	RRCPHOTWOUQSPU-UHFFFAOYSA-N	181.239	0.041	0	50	ACAA	in-vitro
CCOC(=O)COC1CCNCC1	77252310	VDKVPBCMAIZLLR-UHFFFAOYSA-N	187.239	0.318	0	50	ACAA	in-vitro
CN(C)Cc1cn[nH]c1	147999394	ZRRJOIZUONRZAO-UHFFFAOYSA-N	125.175	0.471	0	50	ACAA	
Cc1nsc(C=O)c1C(=O)O	215848529	VWAPTTQOELWCFX-UHFFFAOYSA-N	171.177	0.962	0	50	ACAA	
NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42	238852520	GJPOCFPJGSMFHL-WBRAHKNMSA-N	191.274	0.454	0	50	ACAA	in-vitro
CNC1(COC)CCC1	306517011	ZUJNKMLGUAZMMH-UHFFFAOYSA-N	129.203	0.775	0	50	ACAA	
NCc1cc(C(=O)O)c2n1CCCC2	708091375	TUWWKFATQSWUCH-UHFFFAOYSA-N	194.234	0.981	0	50	ACAA	
CO[C@@H]1C[C@@H]2C[C@H]1CN2	1875389246	HNRZEOUXLBPXDA-LYFYHCNISA-N	127.187	0.383	0	50	ACAA	
NC[C@H]1COc2ccccc2O1	158539	JHNURUNMNRSGRO-ZETCQYMHSA-N	165.192	0.785	0	50	ACAA	in-vitro
O=C(O)c1ccccc1CO	900396	MGMNPSAERQZUIM-UHFFFAOYSA-N	152.149	0.877	0	50	ACAA	endogenous,in-man
Cc1ccnn1C	967364	LSZQMSSIUQNTDX-UHFFFAOYSA-N	96.133	0.729	0	50	ACAA	in-vitro
Fc1cc(F)ncn1	2529896	MCLDVUCSDZGNRR-UHFFFAOYSA-N	116.070	0.755	0	50	ACAA	in-vitro
COc1ccccc1[C@H](N)C(=O)O	4202373	DQSACLYOIBPCJU-QMMMGPOBSA-N	181.191	0.780	0	50	ACAA	in-vitro
O[C@@H]1CCCNCC1	4202949	JKYGZQCMFANMFM-ZCFIWIBFSA-N	115.176	0.121	0	50	ACAA	in-vitro
CCCCC(=O)N(C)CCNC	15443533	HUGHLSZLUJKZGF-UHFFFAOYSA-N	172.272	0.854	0	50	ACAA	in-vitro
Nc1cnn2c1NCCC2	19089331	KJSUUQOHRQRALU-UHFFFAOYSA-N	138.174	0.281	0	50	ACAA	
C1CCN([C@@H]2CCNC2)CC1	22467297	BTZQCTWJDFNRMS-SECBINFHSA-N	154.257	0.834	0	50	ACAA	in-vitro
C1CCC2(C1)CNCCN2	22927742	IAKQYJGYZJGWLB-UHFFFAOYSA-N	140.230	0.492	0	50	ACAA	in-vitro
CNc1ncncc1N	26475050	KLPOQSPEGNLKIY-UHFFFAOYSA-N	124.147	0.101	0	50	ACAA	
OC/C=C\C=C/CO	31414746	UALGDSCLDIEGCQ-CCAGOZQPSA-N	114.144	0.083	0	50	ACAA	
C1CN(C2CCSCC2)CCN1	40457260	ZFMTYEGWVDAQAP-UHFFFAOYSA-N	186.324	0.787	0	50	ACAA	in-vitro
CCOc1cccnc1CN	71765658	ZPRFJCMZWAGXHX-UHFFFAOYSA-N	152.197	0.939	0	50	ACAA	
C/C=C/[C@H](O)[C@@H]1O[C@H]1C	71786717	TUHOOFWPIDCRRA-WQZGVHBBSA-N	128.171	0.711	0	50	ACAA	
NC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	101021344	VVIRPKPFCUBDFV-DKXJUACHSA-N	195.218	0.385	0	50	ACAA	
CN(C)[C@@H]1CCC[C@@H]2CNC[C@@H]21	205542024	MWWXUPBDUJCOLX-KXUCPTDWSA-N	168.284	0.936	0	50	ACAA	
O=C(O)COc1cccnc1F	958527657	CSFIWZXDEYMVQK-UHFFFAOYSA-N	171.127	0.684	0	50	ACAA	
FC(F)C1=NO[C@@H]2CNC[C@H]12	1857779421	PXGJWLMIESDCDL-IUYQGCFVSA-N	162.139	0.226	0	50	ACAA	
CS(=O)(=O)NCCc1ccccc1	93607	JGDDFCYMSLNOGJ-UHFFFAOYSA-N	199.275	0.778	0	50	ACAA	
CN(CCO)c1ccccn1	167422	MWGKOPUDDQZERY-UHFFFAOYSA-N	152.197	0.510	0	50	ACAA	in-vitro
OC[C@@H]1CCC[C@H]1O	295119	UADBLZFWTJHOJC-NTSWFWBYSA-N	116.160	0.140	0	50	ACAA	
COC(CSC)OC	409211	DVOAQLUDKIFSNB-UHFFFAOYSA-N	136.216	0.968	0	50	ACAA	in-vitro
Cc1c(C(=O)O)cnn1C	1088697	SKTIXLZNJZTGRT-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1ccc(C(=O)O)cc1	1629225	VTMJKPGFERYGJF-SSDOTTSWSA-N	195.174	0.469	0	50	ACAA	endogenous,in-man
CCOC(=O)[C@@H](N)CCCCN	1631425	CZEPJJXZASVXQF-ZETCQYMHSA-N	174.244	0.006	0	50	ACAA	in-vitro
CCOCCC(=O)OCC	1648286	BHXIWUJLHYHGSJ-UHFFFAOYSA-N	146.186	0.976	0	50	ACAA	
CS(=O)(=O)Nc1ccccc1N	1680924	BGPNDOBOLHJJEE-UHFFFAOYSA-N	186.236	0.640	0	50	ACAA	in-vitro
CN1CCCC1	1692466	AVFZOVWCLRSYKC-UHFFFAOYSA-N	85.150	0.712	0	50	ACAA	in-vitro
CN1C(=O)C(=O)c2cc(F)ccc21	2182547	VHJRLOILUKMNEY-UHFFFAOYSA-N	179.150	0.985	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC=CC[C@H]1C(=O)O	4521857	MYYLMIDEMAPSGH-RQJHMYQMSA-N	184.191	0.826	0	50	ACAA	
COC(=O)c1cnccc1OC	14507814	GPYPBIOSNPTCAU-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2NC[C@@H]2C1	16697156	YKGWXZRHRQUYTA-HTQZYQBOSA-N	198.266	0.825	0	50	ACAA	
C[C@H](N)C(=O)N1CCCC[C@@H]1C	19436293	FZZIMRQDJKXDFD-YUMQZZPRSA-N	170.256	0.735	0	50	ACAA	in-vitro
Cc1cc(CC(=O)O)no1	20270433	UNFVEYMEZRVVOB-UHFFFAOYSA-N	141.126	0.610	0	50	ACAA	in-vitro
NCc1cccnc1N1CCOCC1	20281895	WPWYMVOGKUNWOO-UHFFFAOYSA-N	193.250	0.377	0	50	ACAA	
Cc1cnc(CNCCO)s1	22862149	YZRJQSFOIRBGNU-UHFFFAOYSA-N	172.253	0.533	0	50	ACAA	
O=C(c1ncn[nH]1)N1CCCC1	59480931	UDLZAFDPBMZQHJ-UHFFFAOYSA-N	166.184	0.041	0	50	ACAA	
COC(=O)c1cc(OC)ncn1	97756666	PRNWYNQPUWVBMN-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	
O=C1CCN(c2cc[nH]c(=O)c2)CC1	113245202	GXCQDSZAFVYEED-UHFFFAOYSA-N	192.218	0.544	0	50	ACAA	
OCc1cc2c(cn1)COC2	140514683	PSFOJYIYLZRUPN-UHFFFAOYSA-N	151.165	0.604	0	50	ACAA	
O=C(N[C@@H]1CCOC1)[C@H]1CCCOC1	170687753	DHCCPHBSFQIGKW-DTWKUNHWSA-N	199.250	0.318	0	50	ACAA	
O=C1CCC2(CCC2)N1	196210962	JZPWLDDJQQHIEV-UHFFFAOYSA-N	125.171	0.819	0	50	ACAA	
CCOC(=O)c1n[nH]c(OC)c1C	257173476	ONPPEIJARLCSAB-UHFFFAOYSA-N	184.195	0.903	0	50	ACAA	
COC(=O)[C@@]1(C)C[C@@H](F)CN1	536948318	LTESAWNYGZPAHM-IYSWYEEDSA-N	161.176	0.250	0	50	ACAA	
N[C@@H](C1CCCC1)C1(O)COC1	958528399	OFGJUUITMPWRPT-QMMMGPOBSA-N	171.240	0.265	0	50	ACAA	
O[C@H]1CN2CCC1CC2	158080	IVLICPVPXWEGCA-ZETCQYMHSA-N	127.187	0.073	0	50	ACAA	in-vitro
COC(=O)[C@H](O)c1ccccc1	391161	ITATYELQCJRCCK-MRVPVSSYSA-N	166.176	0.893	0	50	ACAA	biogenic,in-vitro
COC(=O)c1cc(C(=O)OC)ncn1	1676706	AJTJKDWVSIIOIR-UHFFFAOYSA-N	196.162	0.050	0	50	ACAA	in-vitro
CCOCCCO	1719010	XHMWPVBQGARKQM-UHFFFAOYSA-N	104.149	0.405	0	50	ACAA	in-vitro,metabolite
C[C@@H](CO)n1ccnc1	5115844	ZEMKCDHZMTZUKJ-LURJTMIESA-N	126.159	0.436	0	50	ACAA	
CC[C@@H](CO)NCc1ccccn1	6870737	FWMIVMPEGRQSPH-VIFPVBQESA-N	180.251	0.942	0	50	ACAA	
C[C@@H](N)c1nnc2ccccn12	7715368	FQWYAIRHWCMQNP-ZCFIWIBFSA-N	162.196	0.749	0	50	ACAA	in-vitro
O=C([C@@H]1CCCN1)N1CCCC1	11754367	HDLWINONZUFKQV-QMMMGPOBSA-N	168.240	0.361	0	50	ACAA	in-vivo
CC[C@H](N)CC(=O)O	12648175	QFRURJKLPJVRQY-BYPYZUCNSA-N	117.148	0.198	0	50	ACAA	in-vitro
CCOC(=O)c1cc(=O)cc[nH]1	14983008	NXYYJUMPOIFBFP-UHFFFAOYSA-N	167.164	0.552	0	50	ACAA	in-vitro
CNCCCc1nccn1C	19090986	DDHOOAHZOZOEHW-UHFFFAOYSA-N	153.229	0.572	0	50	ACAA	
C1CC[C@H]2NCCN[C@@H]2C1	19865747	MDEXMBGPIZUUBI-HTQZYQBOSA-N	140.230	0.490	0	50	ACAA	in-vitro
CC(=O)c1ccc(O)cn1	39068795	WESGRMTVUPBJHT-UHFFFAOYSA-N	137.138	0.990	0	50	ACAA	in-vitro
COC(OC)[C@@H](C)C(C)=O	66324310	PPYDDVVHUXDXNZ-YFKPBYRVSA-N	146.186	0.830	0	50	ACAA	
NC[C@@H]1CC1(F)F	68577143	ISMZEPBEQCSYFX-VKHMYHEASA-N	107.103	0.600	0	50	ACAA	
COc1cncc(CN)c1	82410667	HODRJLWIXVIVOC-UHFFFAOYSA-N	138.170	0.549	0	50	ACAA	in-vitro
CCOC=N	100042954	HEZYPWDHDAPLSB-UHFFFAOYSA-N	73.095	0.630	0	50	ACAA	in-vitro
COCc1ncc2c(n1)CCNC2	161818502	WPQXVOVMAFZVRM-UHFFFAOYSA-N	179.223	0.269	0	50	ACAA	in-vitro
COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	201866708	JYZKYCYHXBQTCY-RULNZFCNSA-N	196.202	0.682	0	50	ACAA	
COC1(OC)CC(C)(N)C1	238360263	QXRHBKGUWAVIPX-UHFFFAOYSA-N	145.202	0.487	0	50	ACAA	
C=CC(=O)NCc1cnccn1	243807310	QOJIHEGNUYPUAB-UHFFFAOYSA-N	163.180	0.279	0	50	ACAA	
NC[C@@H]1CCOC12CCOCC2	257810006	ADRZCKLVBRWNPR-QMMMGPOBSA-N	171.240	0.531	0	50	ACAA	
CN(C)CC(=O)N[C@H]1CC[C@@H](F)C1	306544969	ZTTWXOSKOPRNHF-SFYZADRCSA-N	188.246	0.555	0	50	ACAA	
CC1=NC=C(C(N)=O)S[C@H]1C	514251149	TZXLYYKVEYENTM-YFKPBYRVSA-N	170.237	0.909	0	50	ACAA	
CN1CC2(CC[C@H]1CN)CC2	1535539282	YEQNZZBSEQQWFW-QMMMGPOBSA-N	154.257	0.820	0	50	ACAA	
CO[C@H]1[C@H]2CCC[C@H]2[C@H]1N	1536221862	MOTXTPXYTRYOSD-CWKFCGSDSA-N	141.214	0.759	0	50	ACAA	
CC[n+]1ccsc1N	39476	WGSPVEOWMQSMMN-UHFFFAOYSA-O	129.208	0.638	0	50	ACAA	
COc1ccc(OC[C@@H](O)CN)cc1	134405	KFQPRNVTVMCYEH-QMMMGPOBSA-N	197.234	0.394	0	50	ACAA	biogenic,in-vitro
CCOC(=O)[C@H]1CCCN(C)C1	155204	VFJJNMLPRDRTCO-QMMMGPOBSA-N	171.240	0.891	0	50	ACAA	in-vitro
CO[C@H]1CC[C@H](OC)O1	388577	GFISDBXSWQMOND-PHDIDXHHSA-N	132.159	0.742	0	50	ACAA	in-vitro
C[C@H](C(=O)O)N1C(=O)CSC1=O	3866150	KQBJNKYGGJWSCE-GSVOUGTGSA-N	189.192	0.155	0	50	ACAA	
C[C@]1(CO)CCCC1=O	5031334	AUALHRBQAJTKPR-SSDOTTSWSA-N	128.171	0.738	0	50	ACAA	
NC(=S)Nc1ccncc1	5594608	HLOFIQOOOSRNFY-UHFFFAOYSA-N	153.210	0.737	0	50	ACAA	in-vitro
N[C@H]1CC(=O)N(c2ccc(F)cc2)C1	11920013	PFQYVGPBEIRKTM-QMMMGPOBSA-N	194.209	0.890	0	50	ACAA	in-vitro
CC1(C)C[C@H](O)[C@H](O)C1	18270611	KGUCQDAECKHULR-OLQVQODUSA-N	130.187	0.528	0	50	ACAA	
C[C@H]1CCC[C@](N)(C(=O)O)C1	19435990	CTSBXWGZZLXIRA-POYBYMJQSA-N	157.213	0.979	0	50	ACAA	biogenic,in-vitro
N[C@@H](CCC(=O)O)C(F)(F)F	21981520	FMHFLFRQGOQLBU-VKHMYHEASA-N	171.118	0.741	0	50	ACAA	
Cc1cnc(N)c(C=O)c1	25336339	KHLBBDOMXLJWGR-UHFFFAOYSA-N	136.154	0.785	0	50	ACAA	in-vitro
Oc1cccnc1CN1CCOCC1	25628797	PEWUSTTWOZGBLR-UHFFFAOYSA-N	194.234	0.619	0	50	ACAA	
O=C1OC[C@H]2CCCCN12	25879557	OFJXJWVJNKEUCV-ZCFIWIBFSA-N	141.170	0.991	0	50	ACAA	in-vitro
CNS(=O)(=O)c1ccc(C=O)cc1	34274426	OPTKITMTUSAJRP-UHFFFAOYSA-N	199.231	0.407	0	50	ACAA	in-vitro
Cc1ccn2c(CN)nnc2c1	36240489	HMYNVTFOMRVVHM-UHFFFAOYSA-N	162.196	0.496	0	50	ACAA	in-vitro
O=Cc1cccc(-c2nnn[nH]2)c1	38995967	GWZICMAGCVWLAY-UHFFFAOYSA-N	174.163	0.679	0	50	ACAA	in-vitro
CNc1nc(C)nc(Cl)n1	39189150	OOJFLTDNAJUBKR-UHFFFAOYSA-N	158.592	0.875	0	50	ACAA	in-vitro
C/C=C/[C@@H](C)CNC(N)=O	43761718	JIFFEHLOEAGROZ-FCJGRKLLSA-N	142.202	0.867	0	50	ACAA	
O=C(O)c1cc2n(n1)CCCO2	45929014	YFZDKAJETNSREY-UHFFFAOYSA-N	168.152	0.364	0	50	ACAA	in-vitro
NC[C@H]1CC[C@@H](O)CC1	104587411	AODBGHUVYYWBRL-LJGSYFOKSA-N	129.203	0.496	0	50	ACAA	
C#C[C@@](C)(O)c1nccs1	116666992	JJCFOOAPKUJAIV-SSDOTTSWSA-N	153.206	0.984	0	50	ACAA	in-vitro
N#CN1CCC(CC(=O)O)CC1	164137875	UJSVWKDYZCMOJT-UHFFFAOYSA-N	168.196	0.654	0	50	ACAA	
Cc1ccnc(SCC(N)=O)c1	215962851	BAGRIDDMACGAOB-UHFFFAOYSA-N	182.248	0.967	0	50	ACAA	
C1C[C@@H]2COC3(COC3)N2C1	238035096	VRTYKSKNEMCVTK-SSDOTTSWSA-N	155.197	0.208	0	50	ACAA	
C1COC[C@@H](C2CC2)CN1	253181860	HOTDHAIQHNQXQK-QMMMGPOBSA-N	141.214	0.632	0	50	ACAA	
OC[C@H]1C[C@H]2CNC[C@@H](C1)C2	306609514	YMECHIGRCVWUOO-AYMMMOKOSA-N	155.241	0.614	0	50	ACAA	
C[C@H]1[C@@H](C)C=NN1C	822347123	QZXPNIFNBFPOML-WDSKDSINSA-N	112.176	0.942	0	50	ACAA	
CCc1cc(C(=O)O)nn1CCO	958527472	CNHLADHNNJXREH-UHFFFAOYSA-N	184.195	0.136	0	50	ACAA	
O=C1NCCSC12CCC2	1857784249	YNRCPOMOLIZTNX-UHFFFAOYSA-N	157.238	0.772	0	50	ACAA	
CN1CC[C@@H]2CCNC[C@H]2C1=O	1875330143	PSSGWNZSTVASHK-JGVFFNPUSA-N	168.240	0.074	0	50	ACAA	
Cn1c(=O)oc(=O)c2ccccc21	96613	KJMRWDHBVCNLTQ-UHFFFAOYSA-N	177.159	0.492	0	50	ACAA	in-vitro
COc1cn[nH]c(=O)c1Cl	335693	SUZFURZANOKZBL-UHFFFAOYSA-N	160.560	0.432	0	50	ACAA	in-vitro
COC(=O)C1CCNCC1	403131	RZVWBASHHLFBJF-UHFFFAOYSA-N	143.186	0.159	0	50	ACAA	in-vitro
COc1cnccn1	409287	WKSXRWSOSLGSTN-UHFFFAOYSA-N	110.116	0.485	0	50	ACAA	endogenous,in-man
CCCC(N)=O	1586734	DNSISZSEWVHGLH-UHFFFAOYSA-N	87.122	0.272	0	50	ACAA	endogenous,in-man
O=C1CCN2C=CC=CC2=N1	4428983	XQIOBBHIEUGFCI-UHFFFAOYSA-N	148.165	0.701	0	50	ACAA	in-vitro
O=C1CCCCCN1	5133576	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	113.160	0.677	0	50	ACAA	in-vitro
OC[C@@H]1CCN(C2CC2)C1	11892478	AXEXOAWBGAKGAW-SSDOTTSWSA-N	141.214	0.463	0	50	ACAA	in-vitro
Cc1cc(O)cc(=O)n1C	13119981	FZLIGRQKDXWIEQ-UHFFFAOYSA-N	139.154	0.399	0	50	ACAA	in-vitro
CSc1n[nH]c(N)n1	17019767	XGWWZKBCQLBJNH-UHFFFAOYSA-N	130.176	0.109	0	50	ACAA	in-vitro
O=C(NC1CC1)[C@@H]1CCCNC1	19411012	OGCHRLNYITUXPD-SSDOTTSWSA-N	168.240	0.265	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC2CCN1CC2	26895446	LIUAALCHBQSCCX-ZETCQYMHSA-N	155.197	0.555	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@@H](O)C1	34478935	XWWQLKYMTLWXKN-CRCLSJGQSA-N	130.143	0.232	0	50	ACAA	in-vitro
CCN[C@@H](C)[C@@H]1CCNC1	38759477	YAXNZIHOGOMMCQ-JGVFFNPUSA-N	142.246	0.594	0	50	ACAA	
CN1[C@H]2CCC(=O)[C@H]1CC2	103537157	VIZAOHGVLPCBMA-RNFRBKRXSA-N	139.198	0.812	0	50	ACAA	
NC[C@@]1(O)C[C@H]2C=C[C@H]1C2	104640744	UIESWKMVBMPMGN-FXQIFTODSA-N	139.198	0.272	0	50	ACAA	
Cc1cc2cnc(C(=O)O)nc2[nH]1	238514733	VCNUBWYXXWIHFK-UHFFFAOYSA-N	177.163	0.965	0	50	ACAA	
BrC1=NO[C@H]2CNC[C@H]12	253623237	CVJNAACULBNUQZ-IMJSIDKUSA-N	191.028	0.313	0	50	ACAA	
NC1(C(=O)O)CC2(CCOCC2)C1	259840881	VOLUWSNLVLGTQX-UHFFFAOYSA-N	185.223	0.359	0	50	ACAA	
CC1(C)CO[C@H](CC(=O)O)CO1	1775956310	MDAIVJNTBLGJDW-ZCFIWIBFSA-N	174.196	0.655	0	50	ACAA	
CN(C)C[C@H](O)COc1ccccc1	282143	IMJCKVKBXYZZGJ-JTQLQIEISA-N	195.262	0.988	0	50	ACAA	
CN1CCC[C@H]1CCO	388246	FYVMBPXFPFAECB-ZETCQYMHSA-N	129.203	0.463	0	50	ACAA	in-vitro
CCN(CC)C(=O)CC(C)=O	2038766	NTMXFHGYWJIAAE-UHFFFAOYSA-N	157.213	0.834	0	50	ACAA	in-vitro
CC[C@](C)(O)C(C)=O	2048513	KHCUSEDRQWYNDS-LURJTMIESA-N	116.160	0.736	0	50	ACAA	
CC(C)(C)OC[C@H](N)C(=O)O	2168271	DDCPKNYKNWXULB-YFKPBYRVSA-N	161.201	0.213	0	50	ACAA	in-vitro
COc1cccc(OC[C@@H](O)CN)c1	2454805	YRBCPIXBSABXLB-QMMMGPOBSA-N	197.234	0.394	0	50	ACAA	in-vitro
Cn1c(NCCO)nc2ccccc21	2573322	AGVCWRQUNMNVHV-UHFFFAOYSA-N	191.234	0.978	0	50	ACAA	in-vitro
OCCc1ccccn1	3861008	BXGYBSJAZFGIPX-UHFFFAOYSA-N	123.155	0.616	0	50	ACAA	in-vitro
NC[C@@H](CO)Cc1ccccc1	11978371	UZMQSDJABBJHCS-JTQLQIEISA-N	165.236	0.796	0	50	ACAA	
O=Cc1csc(N2CCOCC2)n1	12370738	JPJSUXPYPAQDDL-UHFFFAOYSA-N	198.247	0.792	0	50	ACAA	in-vitro
CCNS(=O)(=O)c1cccnc1	12471994	IWPLNORLLKQJBC-UHFFFAOYSA-N	186.236	0.380	0	50	ACAA	in-vitro
COc1ccc2c(c1)C(=O)NC2	16698115	JHEFFTKSFOORGS-UHFFFAOYSA-N	163.176	0.939	0	50	ACAA	in-vitro
CC(C)NC[C@H]1CCC(=O)N1	19087931	YTMRRRDTUWKIOJ-SSDOTTSWSA-N	156.229	0.263	0	50	ACAA	
CNC[C@@H](C)CN1CCCC1	19088058	PMTHKDSKDLHJQY-SECBINFHSA-N	156.273	0.938	0	50	ACAA	in-vitro
CNC[C@@]1(C)CCN(C)C1	19088218	VOBHWILMARPNBN-MRVPVSSYSA-N	142.246	0.548	0	50	ACAA	in-vitro
CCOC(OCC)[C@@H](C)N	20216979	MLTOHCRTGWUMIR-ZCFIWIBFSA-N	147.218	0.733	0	50	ACAA	
Cc1ccc(CN2CCNCC2)o1	23477032	YJXYDJCNUAXWKY-UHFFFAOYSA-N	180.251	0.993	0	50	ACAA	in-vitro
CC(C)C[C@@H](O)CN	28223198	IOZUWBDNSBSOBS-ZCFIWIBFSA-N	117.192	0.352	0	50	ACAA	in-vitro
NC(=O)COCc1ccccc1	34419687	KPWDCOXYEPSQBD-UHFFFAOYSA-N	165.192	0.689	0	50	ACAA	in-vitro
OCCOc1ncccc1O	34617756	MVFZTRNUKZYPJH-UHFFFAOYSA-N	155.153	0.158	0	50	ACAA	in-vitro
C[C@@H](N)C(F)(F)F	34933671	SNMLKBMPULDPTA-UWTATZPHSA-N	113.082	0.896	0	50	ACAA	in-vitro
CNC(=O)c1cc(N)ccc1F	35651236	LOKXXWPLTXZUMQ-UHFFFAOYSA-N	168.171	0.768	0	50	ACAA	in-vitro
CNc1ccon1	59750427	UVEDQUMYFTWIPC-UHFFFAOYSA-N	98.105	0.716	0	50	ACAA	in-vitro
CCC(=O)[C@@H](F)C(=O)OC	100004050	ZHQHSDROMAJDFS-RXMQYKEDSA-N	148.133	0.477	0	50	ACAA	
O[C@@H]1CCC2(C1)OCCO2	115900251	GIFUGOIZRIPGPS-ZCFIWIBFSA-N	144.170	0.274	0	50	ACAA	
COC(=O)[C@@H]1CNC(=O)C(C)(C)C1	200634652	FQRXAIHABNSXAI-LURJTMIESA-N	185.223	0.322	0	50	ACAA	
NC[C@@H]1CC(C(F)(F)F)=NO1	236217309	DVFDZVXCPBWKHI-VKHMYHEASA-N	168.118	0.652	0	50	ACAA	
N[C@@H](c1cncnc1)C1(O)CCC1	238640873	MZRQIKZSFPSYQA-QMMMGPOBSA-N	179.223	0.391	0	50	ACAA	
CC1=C[C@H](C)NC(=O)[C@H]1C(=O)O	261365609	UCDBMPRNJFGNDB-WDSKDSINSA-N	169.180	0.152	0	50	ACAA	
CC12CC(N)(C1)C1(CCOCC1)O2	1536221883	PESPDKAUUZKSQW-UHFFFAOYSA-N	183.251	0.816	0	50	ACAA	
O=C1CN(C(=O)C2CCCC2)CCN1	359210	UOBXMAPJTCMNSY-UHFFFAOYSA-N	196.250	0.135	0	50	ACAA	
CNC(=O)C[C@@H](O)c1ccccc1	409397	LIUQUIPHRFFOIE-SECBINFHSA-N	179.219	0.856	0	50	ACAA	
CSCCCO	1641187	CZUGFKJYCPYHHV-UHFFFAOYSA-N	106.190	0.732	0	50	ACAA	endogenous,in-man
C[C@H](N)c1ccnn1C	2537539	RRQYXOXCBVYWMU-YFKPBYRVSA-N	125.175	0.440	0	50	ACAA	
C[C@@H]1COC(=O)C1	4972689	ALZLTHLQMAFAPA-BYPYZUCNSA-N	100.117	0.569	0	50	ACAA	endogenous,in-man
NC[C@H]1CCCCO1	5133888	NYGCBQKDTGBHSC-ZCFIWIBFSA-N	115.176	0.514	0	50	ACAA	in-vitro
CC(C)c1nn[nH]n1	5458707	RFFXUEDBNNOGDO-UHFFFAOYSA-N	112.136	0.323	0	50	ACAA	in-vitro
COCCN1CCC[C@H](CO)C1	19089191	WQIIVOMLZRWTBB-VIFPVBQESA-N	173.256	0.337	0	50	ACAA	in-vitro
FC1(F)CCNC1	19735230	KVTUSMPNLUCCQO-UHFFFAOYSA-N	107.103	0.615	0	50	ACAA	in-vitro
COc1cccc(C[C@@H](N)CO)c1	20268031	MQFQMJOLDYSYPT-SECBINFHSA-N	181.235	0.557	0	50	ACAA	
CCNC[C@H](O)CC	30834291	JRLAKNMVEGRRGK-ZCFIWIBFSA-N	117.192	0.367	0	50	ACAA	
C[C@H](N)[C@@H]1CCCCN1	34927092	JBZRHQMTFCUHPD-BQBZGAKWSA-N	128.219	0.476	0	50	ACAA	
C[C@H](N)[C@@H]1CCCNC1	82645586	KVDCUZAVCKTODV-NKWVEPMBSA-N	128.219	0.333	0	50	ACAA	
N[C@H]1CC[C@H](N)CC1	100003503	VKIRRGRTJUUZHS-OLQVQODUSA-N	114.192	0.215	0	50	ACAA	in-vitro
Oc1ccccc1C1(O)COC1	238727427	WNAGYWFKHNPCTO-UHFFFAOYSA-N	166.176	0.610	0	50	ACAA	
CN(C)[C@H]1C[C@H](N)C1(C)C	307667891	POOAEGFASWJIKL-BQBZGAKWSA-N	142.246	0.674	0	50	ACAA	
COC(=O)[C@H](N)[C@H]1C[C@@H]2C[C@@H]2C1	704162130	SXMGDUQTTGYION-ULAWRXDQSA-N	169.224	0.533	0	50	ACAA	
C=CC(=O)NC[C@@H]1CCOC[C@H]1C	952884405	BYKQVWUPILWDFD-BDAKNGLRSA-N	183.251	0.961	0	50	ACAA	
CN(C)c1ccc([S@](=O)O)nc1	1535370275	RHCNBESJHWTILA-UHFFFAOYSA-N	186.236	0.728	0	50	ACAA	
COC(=O)[C@]1(CF)CCNC1	1535543607	FMMWRAHOXZPUBE-ZETCQYMHSA-N	161.176	0.109	0	50	ACAA	
CC(=O)c1sc2nc(N)nn2c1C	151546	XAAXAONPYPGAOI-UHFFFAOYSA-N	196.235	0.884	0	50	ACAA	
Nc1cccnc1C(=O)O	330903	BOOMHTFCWOJWFO-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
CCCC(=O)Nc1nnn(CC)n1	557550	DUUFAOAFBKVYMI-UHFFFAOYSA-N	183.215	0.432	0	50	ACAA	
OC1CCC2(CC1)OCCO2	4291177	HKQTYQDNCKMNHZ-UHFFFAOYSA-N	158.197	0.664	0	50	ACAA	in-vitro
COc1cc(N)cc(-n2cnnn2)c1	4343577	GPQFDWVYGLVWBK-UHFFFAOYSA-N	191.194	0.253	0	50	ACAA	in-vitro
CCCN1CCN(CCCN)CC1	19933683	DJOXCABHIQUIJR-UHFFFAOYSA-N	185.315	0.363	0	50	ACAA	
OCc1[nH]nc2c1CCC2	24408190	TZTISSAVSHFFOI-UHFFFAOYSA-N	138.170	0.391	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1CO	36040105	OCKKMJSVLVALMF-RNFRBKRXSA-N	187.239	0.892	0	50	ACAA	in-vitro
NC(=O)CSCC(F)(F)F	71773840	NXOAKSVCWLVHSG-UHFFFAOYSA-N	173.159	0.767	0	50	ACAA	
COc1ccc(-n2cncn2)c(N)c1	125045636	BXKOPJMKSBIVFL-UHFFFAOYSA-N	190.206	0.858	0	50	ACAA	
C[C@H]1CCCC[C@@]1(O)CO	132807970	DJFFQUJMGMVNIW-JGVFFNPUSA-N	144.214	0.920	0	50	ACAA	
OC[C@@H]1CN(c2ccccc2)CCO1	196541927	YZPJSGVWPOVBJV-NSHDSACASA-N	193.246	0.884	0	50	ACAA	
COC(=O)c1cncc2[nH]ncc12	206025303	MIDQIWWMYIACPH-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
C[C@@H](N)CC1(O)CCOCC1	950756036	DOMCIKWDNPCMSA-SSDOTTSWSA-N	159.229	0.265	0	50	ACAA	
N[C@@H](C1CCCCC1)C1(O)COC1	958528604	WGRRYMSFRFXDBA-VIFPVBQESA-N	185.267	0.655	0	50	ACAA	
COc1nccc(N)n1	347124	DHYLZDVDOQLEAQ-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	endogenous,in-man
NC(=O)C1CCC1	1090536	MFNYBOWJWGPXFM-UHFFFAOYSA-N	99.133	0.272	0	50	ACAA	in-vitro
COCCCCCO	2037589	OMNKOGMRWWOOFR-UHFFFAOYSA-N	118.176	0.795	0	50	ACAA	in-vitro
CC(C)S(C)(=O)=O	2510028	VTWYQAQIXXAXOR-UHFFFAOYSA-N	122.189	0.439	0	50	ACAA	in-vitro
COC(=O)[C@H](N)Cc1cccc(F)c1	2567643	BZIPAMJMCZCLFS-SECBINFHSA-N	197.209	0.869	0	50	ACAA	in-vitro
C[C@@H](O)C1CCNCC1	6442841	NDJKRLGXVKYIGQ-ZCFIWIBFSA-N	129.203	0.367	0	50	ACAA	in-vitro
COC(=O)[C@@H](O)Cc1cccc(O)c1	87180005	AVQQHMWLBBAQQU-VIFPVBQESA-N	196.202	0.469	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)nc2nccn12	89229088	KUXRTFGCKBEVDE-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
N[C@H]1C[C@H](CC(=O)O)C1	102237451	JZOKIDHQIVAHON-SYDPRGILSA-N	129.159	0.198	0	50	ACAA	
CC1(C)NCC[C@@H]1N1CCC[C@@H](O)C1	226620578	IWPLPUHCKYAKQK-ZJUUUORDSA-N	198.310	0.584	0	50	ACAA	
O=C(O)C[C@@H]1CC2(CC2)CN1	1535543511	BAQCCAPOZOIOAA-ZCFIWIBFSA-N	155.197	0.603	0	50	ACAA	
COc1c(CO)cc(C)cc1CO	136140	IFGNAVHGUKSSOI-UHFFFAOYSA-N	182.219	0.988	0	50	ACAA	
COc1ccc([C@H](O)C(=O)O)cc1O	395647	PXMUSCHKJYFZFD-QMMMGPOBSA-N	198.174	0.519	0	50	ACAA	biogenic,in-vitro
Nc1ncc(C(=O)O)cc1C(=O)O	4202689	IVLPFCOWTKBYGG-UHFFFAOYSA-N	182.135	0.060	0	50	ACAA	in-vitro
Cc1nc(N)nc(C)c1C	10154875	PGKDWIZGAJVLNB-UHFFFAOYSA-N	137.186	0.984	0	50	ACAA	in-vitro
COC(=O)/C=C(\C)N	15975165	XKORCTIIRYKLLG-ONEGZZNKSA-N	115.132	0.022	0	50	ACAA	in-vitro
NNC1Cc2ccccc2C1	19172867	IEHXIYQFEGQZIJ-UHFFFAOYSA-N	148.209	0.617	0	50	ACAA	in-vitro
CCOC(=O)CSCC(=O)OC	35151762	JTAORRCPKZLYSU-UHFFFAOYSA-N	192.236	0.456	0	50	ACAA	
CCOC(=O)c1cc(N)on1	39057858	AUERXJBPNRKJCS-UHFFFAOYSA-N	156.141	0.434	0	50	ACAA	in-vitro
CC(=O)N[C@H]1CCc2[nH]ncc2C1	39333722	JOEVYUJEEWNTMZ-QMMMGPOBSA-N	179.223	0.403	0	50	ACAA	
c1[nH]nc2c1NCCC2	44136866	RTTBBADOMOOPTQ-UHFFFAOYSA-N	123.159	0.768	0	50	ACAA	in-vitro
N[C@@H]1Cc2ccccc2C1=O	57935292	MFWNULQJIPYQAD-MRVPVSSYSA-N	147.177	0.753	0	50	ACAA	in-vitro
COc1nccc(C(=O)O)c1N	72319657	ABVDQGNEDSKBLA-UHFFFAOYSA-N	168.152	0.371	0	50	ACAA	in-vitro
CC(C)C[C@H](NC(=N)O)C(=O)O	82069958	JUIBQJHHPDRAGP-YFKPBYRVSA-N	174.200	0.568	0	50	ACAA	endogenous,in-vitro
Cn1ccc(-n2cnc(C(=O)O)c2)n1	86782058	CJVFVBJENHBBOL-UHFFFAOYSA-N	192.178	0.304	0	50	ACAA	
CCOC(=O)/C=C\C(=O)O	100004911	XLYMOEINVGRTEX-ARJAWSKDSA-N	144.126	0.190	0	50	ACAA	endogenous,in-man
CN1CCNCC12CC2	115448563	LLRVPJUCDHSVJZ-UHFFFAOYSA-N	126.203	0.054	0	50	ACAA	
NC(=O)[C@]1(c2ccccc2)CCNC1	299805278	GXJDPGHGDUCWQC-LLVKDONJSA-N	190.246	0.403	0	50	ACAA	
CC(=O)NCCc1cn[nH]c1	306290800	RDAFAZSGJBKPRT-UHFFFAOYSA-N	153.185	0.088	0	50	ACAA	
COC(=O)C1(F)CC(O)C1	606301341	JDDAJADITHKGCH-UHFFFAOYSA-N	148.133	0.022	0	50	ACAA	
O=C(O)[C@H]1CC(=O)C12CCC2	953108811	DIFLAHNBLJMAFQ-RXMQYKEDSA-N	154.165	0.830	0	50	ACAA	
O=C(O)c1cc(O)nc2c1CCCN2	1535538940	FFSVSEGXPNZITR-UHFFFAOYSA-N	194.190	0.844	0	50	ACAA	
CN(C)C[C@@H]1C=CCN1	1857783312	AQSTVBZAFGRSOA-ZETCQYMHSA-N	126.203	0.076	0	50	ACAA	
CCn1nnc(C2=CCCN(C)C2)n1	6302	RNMOMKCRCIRYCZ-UHFFFAOYSA-N	193.254	0.412	0	50	ACAA	investigational
Cc1ccc(S(N)(=O)=O)c(C)c1	1593425	UGBKWMBOBQOCSS-UHFFFAOYSA-N	185.248	0.951	0	50	ACAA	
O=C1Oc2cc(O)ccc2C(=O)[C@@H]1F	1748641	KJRLNTDNSNXZGM-ZETCQYMHSA-N	196.133	0.832	0	50	ACAA	
CSc1nc(N)c2nc[nH]c2n1	4365793	FXGXEFXCWDTSQK-UHFFFAOYSA-N	181.224	0.657	0	50	ACAA	
O=C(O)/C=C1/SC(=O)N=C1O	8743488	GZMAUGAAAMRIDY-OWOJBTEDSA-N	173.149	0.778	0	50	ACAA	
CCOC(=O)[C@@H](C)n1cc(N)cn1	12396520	RFLZQGPEWGGGQR-ZCFIWIBFSA-N	183.211	0.589	0	50	ACAA	
CC(C)c1ncc[nH]c1=O	14485712	DZWQRZCJQHBJRI-UHFFFAOYSA-N	138.170	0.893	0	50	ACAA	in-vitro
CN(C)C1OCC(C)(C)CO1	19908401	OQVXZYBHZOTQHN-UHFFFAOYSA-N	159.229	0.905	0	50	ACAA	in-vitro
C1C[C@@H]2NCCO[C@@H]2C1	20262961	FVHPPCBSLJVBQR-NKWVEPMBSA-N	127.187	0.527	0	50	ACAA	in-vitro
COc1ccccc1C[C@H](N)CO	20268030	RANUGARSDWUCCI-VIFPVBQESA-N	181.235	0.557	0	50	ACAA	
CC(O)=S	30724274	DUYAAUVXQSMXQP-UHFFFAOYSA-N	76.120	0.892	0	50	ACAA	endogenous,in-man
CNCc1ccnnc1	38522551	VHMRROGPEPBRQI-UHFFFAOYSA-N	123.159	0.196	0	50	ACAA	in-vitro
c1cc2[nH]ncc2cn1	58041726	WCXFPLXZZSWROM-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
OCCc1cccc(O)c1	89223775	AMQIPHZFLIDOCB-UHFFFAOYSA-N	138.166	0.927	0	50	ACAA	in-vitro
O=c1[nH]cnc2[nH]cc(Cl)c12	90376113	ZRMBIXYBRSNBOI-UHFFFAOYSA-N	169.571	0.905	0	50	ACAA	
Nc1cc(C(=O)O)ccc1CC(=O)O	95494751	AWEAADJNCLTMMV-UHFFFAOYSA-N	195.174	0.594	0	50	ACAA	in-vitro
CN1C[C@H]2CCNC[C@H]2C1	100056732	BKVNPJOJIGXEPB-SFYZADRCSA-N	140.230	0.158	0	50	ACAA	
CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100809285	WHRYLXXHLFPFNZ-RULNZFCNSA-N	177.203	0.423	0	50	ACAA	
NCCN1C[C@H]2C=C[C@H]1C2	100993108	LMMHCYXULJUMBC-YUMQZZPRSA-N	138.214	0.205	0	50	ACAA	
NC[C@]1(O)C[C@H]2C=C[C@H]1C2	104640740	UIESWKMVBMPMGN-BIIVOSGPSA-N	139.198	0.272	0	50	ACAA	
Cn1nc(-c2ccnnc2)cc1N	132499568	YKIZYJWWYTYZOE-UHFFFAOYSA-N	175.195	0.459	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@@H]2C=CS[C@@H]12	165934426	YOJGUMOABUROBG-VPENINKCSA-N	142.179	0.946	0	50	ACAA	
CN1CCC[C@H]1CNc1cnccn1	226103501	RYEHVJXZXDHVDT-VIFPVBQESA-N	192.266	0.983	0	50	ACAA	
c1c[nH]c(C23CC(CN2)C3)n1	521398758	FNBDVFPVBSAAGM-UHFFFAOYSA-N	149.197	0.618	0	50	ACAA	
N[C@@H]1CCC[C@@H]1Cn1ccnn1	685944726	XIKOBCAURQSXRR-HTQZYQBOSA-N	166.228	0.406	0	50	ACAA	
N[C@H](C1CCC1)[C@]1(O)CCOC1	958527621	BSDQDZXQSSKJAI-BDAKNGLRSA-N	171.240	0.265	0	50	ACAA	
C=CC(=O)NCCN1CCOC[C@H]1C	1346081693	HRLATHJHGFXUQZ-SECBINFHSA-N	198.266	0.009	0	50	ACAA	
O=C1CCC[C@H]([C@H](O)C(F)(F)F)N1	1857784142	DSRRFJNKYOXHPL-XINAWCOVSA-N	197.156	0.578	0	50	ACAA	
O=C(O)CCN1C[C@@H]2C[C@H](C[C@H]2O)C1	1875370576	UPZZUBJRGQNMAA-HRDYMLBCSA-N	199.250	0.164	0	50	ACAA	
O=C(O)/C=C/C(=O)NCc1ccco1	212641	SKBMOBUYXGBBMZ-ONEGZZNKSA-N	195.174	0.537	0	50	ACAA	
C[C@]1(O)CCCC[C@@H]1O	393756	IOZFUGDROBQPNP-BQBZGAKWSA-N	130.187	0.672	0	50	ACAA	
Cc1nn(C)cc1C(=O)O	1088699	YALJPBXSARRWTA-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	in-vitro
C[C@@H]1CCCN1	2031153	RGHPCLZJAFCTIK-RXMQYKEDSA-N	85.150	0.758	0	50	ACAA	in-vitro
CC(C)NCCCO	2566355	GZCPWFOPXIDRDP-UHFFFAOYSA-N	117.192	0.367	0	50	ACAA	in-vitro
COc1cnc(SC)[nH]c1=O	4002982	PCFMDDLVLHIRNK-UHFFFAOYSA-N	172.209	0.500	0	50	ACAA	in-vitro
CCC1(CC)C(=O)N=C(N)N=C1O	5781484	POMZNOQGBRALNM-UHFFFAOYSA-N	183.211	0.604	0	50	ACAA	
NC(=S)NC(=O)c1ccccc1	6095736	DQMWMUMCNOJLSI-UHFFFAOYSA-N	180.232	0.660	0	50	ACAA	in-vitro
C[C@@H](CO)CN1CCCC1	12650191	DBVFKDFKCCLKPX-MRVPVSSYSA-N	143.230	0.711	0	50	ACAA	in-vitro
CC[C@@H]1COCCN1	19091133	JBQWQBSRIAGTJT-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
COc1cncc(CO)c1	35270299	VKRWRIKWXFAPEL-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCN(C)C1=O	38880752	BBSDXFARRGNIRB-LURJTMIESA-N	171.196	0.028	0	50	ACAA	in-vitro
COC(=O)[C@@](C)(O)c1ccncc1	50974195	AXXKJSPVELYLBB-VIFPVBQESA-N	181.191	0.462	0	50	ACAA	in-vitro
Cn1nc(N)c2cc(N)ccc21	76191378	OUYGQOUZOZDLIC-UHFFFAOYSA-N	162.196	0.738	0	50	ACAA	
NC(=O)C1(Br)CC1	91297345	RZWDXSFZQLTCTN-UHFFFAOYSA-N	164.002	0.399	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2C[C@@H](O)[C@@H]1C2	100137013	CDWUOMPODCPJRS-DBRKOABJSA-N	156.181	0.478	0	50	ACAA	
CCCCN(C#N)CCO	168177819	BZCQYGRGKNIXRR-UHFFFAOYSA-N	142.202	0.562	0	50	ACAA	
COC(=O)c1ncc(O)cc1C	224980422	ZGTXLDWNFBIHJH-UHFFFAOYSA-N	167.164	0.882	0	50	ACAA	
CC1(C)OCC[C@H]1CO	238171699	BEYBWQCQEUCUJL-LURJTMIESA-N	130.187	0.794	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]2N[C@H](C)CC[C@@H]2O1	238854579	OKOJKJVMRGFNAN-XGEHTFHBSA-N	199.250	0.457	0	50	ACAA	
C[C@H]1C[C@@H](C)NC[C@H]1C(=O)O	252216916	ZKTHEMWRLUCOGJ-RRKCRQDMSA-N	157.213	0.705	0	50	ACAA	
O[C@@H]1CCN[C@]12CCSC2	258145595	RONUWACGYCYREO-RQJHMYQMSA-N	159.254	0.216	0	50	ACAA	
N=S1(=O)CCC2(CC1)OCCO2	1536219839	QFHOWVUSTIZUGS-UHFFFAOYSA-N	191.252	0.570	0	50	ACAA	
CC(C)(C(=O)O)C1=CCNC1	1875326128	BHHUIIXVKLAPDF-UHFFFAOYSA-N	155.197	0.627	0	50	ACAA	
N=C(O)c1cnccn1	2005	IPEHBUMCGVEMRF-UHFFFAOYSA-N	123.115	0.360	0	50	ACAA	fda,metabolite
Cc1ncc(CO)c(C(=O)O)c1O	120316	HXACOUQIXZGNBF-UHFFFAOYSA-N	183.163	0.286	0	50	ACAA	endogenous,in-man
COC(=O)c1ccncc1	391131	OLXYLDUSSBULGU-UHFFFAOYSA-N	137.138	0.868	0	50	ACAA	in-vitro
CCOC(=O)c1cncc(N)c1	494279	VKVSFDPQJVUTAM-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
Cc1cc(C(=O)NCC(=O)O)c(C)o1	802005	NBPIKJMMYBAHGS-UHFFFAOYSA-N	197.190	0.711	0	50	ACAA	in-vitro
C/C=C/C(=O)O	901132	LDHQCZJRKDOVOX-NSCUHMNNSA-N	86.090	0.647	0	50	ACAA	endogenous,in-man
CN(C=O)c1ccc(C(=O)O)cc1	1704349	WEMYEQBKRODOGB-UHFFFAOYSA-N	179.175	0.977	0	50	ACAA	in-vitro
NCC[C@H]1CCCCCC(=O)N1	2839264	AKAQAMXURXDINT-MRVPVSSYSA-N	170.256	0.784	0	50	ACAA	
Cc1ccc(CCN)cn1	5588123	YTAUZLFLNPDEER-UHFFFAOYSA-N	136.198	0.891	0	50	ACAA	in-vitro
CCOC(=O)c1cc(CO)on1	6658113	ZWVVVEYXDQMHGQ-UHFFFAOYSA-N	171.152	0.344	0	50	ACAA	in-vitro
CCc1cccnc1C(CO)CO	8701057	BEOMCCLRTYMVCC-UHFFFAOYSA-N	181.235	0.712	0	50	ACAA	
CN1CCC[C@](C)(CO)C1	12384492	LIPHTBOSXYCXFC-QMMMGPOBSA-N	143.230	0.711	0	50	ACAA	in-vitro
NCC(=O)Nc1nccs1	19093156	JVRRHVNPKGSGSX-UHFFFAOYSA-N	157.198	0.040	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)nc1	19924486	JACPDLJUQLKABC-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCC[C@H]1N	20216345	SUYHWZRODJBJER-RNFRBKRXSA-N	157.213	0.677	0	50	ACAA	
CCCC(=O)N1CCC(C(N)=O)CC1	40456003	QJFOPIVTWSBVCE-UHFFFAOYSA-N	198.266	0.510	0	50	ACAA	
Nc1ncnc(Cl)c1F	66323435	FEIFDRDCVMVUJA-UHFFFAOYSA-N	147.540	0.851	0	50	ACAA	in-vitro
N=C(n1ccnc1)n1ccnc1	67175692	FKGQRXQOODICAT-UHFFFAOYSA-N	161.168	0.411	0	50	ACAA	in-vitro
CCN[C@@H]1CCOC1	70962355	DWJJNIVNJZJFRB-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)C[C@@H](C(=O)O)N1	238850451	BRCPKVKLLIOMQR-VQVTYTSYSA-N	157.213	0.848	0	50	ACAA	
COc1cnc2[nH]cnc2c1C(=O)O	253398071	GLKIGADQAUHIIF-UHFFFAOYSA-N	193.162	0.665	0	50	ACAA	
CCOC(=O)c1cnc2cncn2c1	260590276	IKVGFDNQRFYQSG-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	
CC(=O)N1CCCOC[C@@H]1C	306292246	RYKXZBSKWURBOJ-ZETCQYMHSA-N	157.213	0.644	0	50	ACAA	
C[C@H]1NC[C@H]1F	307065741	UXEHOOOMCCXWNZ-QWWZWVQMSA-N	89.113	0.316	0	50	ACAA	
COCCCN1C[C@@H]2CC[C@H]1CNC2	824390214	UFJQWOGMISZWOS-MNOVXSKESA-N	198.310	0.707	0	50	ACAA	
O=C(O)[C@H]1CCC2(CCC2)CN1	1535647602	VQAKGJWIRPTSFG-SSDOTTSWSA-N	169.224	0.993	0	50	ACAA	
COC(=O)c1cc(C(=O)O)c(F)cn1	1772716054	LVYVIKVAKUQVDL-UHFFFAOYSA-N	199.137	0.706	0	50	ACAA	
N[C@H]1C[C@H](c2ccon2)C1	1857781650	QAKSHDXZSYISHZ-IZLXSQMJSA-N	138.170	0.879	0	50	ACAA	
CC[C@@H](N)[C@H](C)CN(C)C	1857787372	ZXYNKTYDSDUCCI-HTQZYQBOSA-N	144.262	0.921	0	50	ACAA	
CCOC(=O)c1cccc(C(=O)O)n1	174778	MFCXAUVIKVGIFK-UHFFFAOYSA-N	195.174	0.957	0	50	ACAA	in-vitro
COC(=O)C(C(=O)OC)=C(C)C	227416	QJASGQYZCPDCJR-UHFFFAOYSA-N	172.180	0.669	0	50	ACAA	
Cc1cc[n+](CCC(N)=O)cc1	393590	FYLATOJZSJWMGP-UHFFFAOYSA-O	165.216	0.158	0	50	ACAA	
CSc1nccc(=O)n1C	400524	BECYBYGJEOBJGE-UHFFFAOYSA-N	156.210	0.502	0	50	ACAA	
CCOC(=O)CSC	407006	MDIAKIHKBBNYHF-UHFFFAOYSA-N	134.200	0.913	0	50	ACAA	endogenous,in-man
O=C1CCCC2(C1)OCCO2	1679016	TVXYCOHQUCHFAM-UHFFFAOYSA-N	156.181	0.873	0	50	ACAA	in-vitro
O[C@H]1CN=C(Cc2ccccc2)NC1	1696308	XRVIGMPULDWMEQ-UHFFFAOYSA-N	190.246	0.592	0	50	ACAA	
O=C(O)[C@@H]1CNc2ccccc2O1	2563867	VNTNLTOJGXENIZ-QMMMGPOBSA-N	179.175	0.944	0	50	ACAA	
c1cnc2nc[nH]c2c1	4003201	GAMYYCRTACQSBR-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
CCn1cc(N)cc1C(=O)OC	4290337	SOLRZPAXLFYGAT-UHFFFAOYSA-N	168.196	0.877	0	50	ACAA	
CS[C@@H](C)[C@@H](N)C(=O)O	5273989	PWDYHRMBGRYCAP-IUYQGCFVSA-N	149.215	0.150	0	50	ACAA	in-vitro
Nc1cccc([C@H](N)CCO)c1	12648161	UPGSIHAGFMXTAR-SECBINFHSA-N	166.224	0.651	0	50	ACAA	in-vitro
CNCCc1noc(C)n1	19090989	ZZQZCTVJNGKPMO-UHFFFAOYSA-N	141.174	0.140	0	50	ACAA	in-vitro
CN1[C@H]2CC[C@@H]1CCNC2	24115325	NRCDIJJTFDJACX-SFYZADRCSA-N	140.230	0.443	0	50	ACAA	
C1C2CC3CC(CC1O3)N2	32178106	BYUVHGGRVBURLF-UHFFFAOYSA-N	139.198	0.668	0	50	ACAA	
CN[C@@H]1CCCCNC1	39982826	OROOBNKHDZYDFL-SSDOTTSWSA-N	128.219	0.348	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCCOC1=O	43199067	DWCVWNCZNNRCKZ-ZCFIWIBFSA-N	172.180	0.503	0	50	ACAA	
C[n+]1cccc(O)c1Cl	43409594	FEDWYNHKXIQWJS-UHFFFAOYSA-O	144.581	0.870	0	50	ACAA	
CC[C@@H](C)N1C[C@@H](C(=O)OC)CC1=O	90414423	RSYBWNDNXZMBNQ-SFYZADRCSA-N	199.250	0.806	0	50	ACAA	in-vitro
Brc1nc2cnccn2n1	91363984	JGDWNUAQTFFYFK-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	
COC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1C	100066351	YOELNWPMMURSQH-XRGYYRRGSA-N	184.191	0.344	0	50	ACAA	
NC12CCC(N)(CC1)C2	138723684	OJPPCWGKNSHPEU-UHFFFAOYSA-N	126.203	0.359	0	50	ACAA	in-vitro
Cn1nccc1[C@@H](N)C(F)F	236079021	LDYRBVUTRGNBDX-RXMQYKEDSA-N	161.155	0.685	0	50	ACAA	
COC(=O)[C@H]1C[N@@]1Cc1cccnc1	1857666564	QPAZTECHRLWDHV-BXKDBHETSA-N	192.218	0.439	0	50	ACAA	
CS(=O)(=O)c1ccc(CN)cc1	86758	VMNXLLDFGVEBLE-UHFFFAOYSA-N	185.248	0.549	0	50	ACAA	in-vitro
COC(=O)c1cccc(CN)c1	153955	OWBKDJSKHXGOJY-UHFFFAOYSA-N	165.192	0.932	0	50	ACAA	in-vitro
COC(=O)[C@@H](O)c1ccccc1	391162	ITATYELQCJRCCK-QMMMGPOBSA-N	166.176	0.893	0	50	ACAA	biogenic,in-vitro
O=C1NC(=O)[C@H](c2ccc(O)cc2)N1	1667941	UMTNMIARZPDSDI-ZETCQYMHSA-N	192.174	0.273	0	50	ACAA	in-vitro
Nc1c(O)cccc1O	1680023	JEPCLNGRAIMPQV-UHFFFAOYSA-N	125.127	0.680	0	50	ACAA	in-vitro
OCc1cscn1	2527711	WQVOUANKVCYEIQ-UHFFFAOYSA-N	115.157	0.635	0	50	ACAA	
CNC(=O)C(=O)Nc1ccc(F)cc1	2903050	SPAUYVYMMMGOJV-UHFFFAOYSA-N	196.181	0.510	0	50	ACAA	
CNS(=O)(=O)c1ccc(F)cc1	3324558	RDRBNXNITJCMPV-UHFFFAOYSA-N	189.211	0.734	0	50	ACAA	in-vitro
Cc1cc(N)[nH]n1	3886974	FYTLHYRDGXRYEY-UHFFFAOYSA-N	97.121	0.300	0	50	ACAA	in-vitro
CC(=O)N[C@@H](O)C(=O)c1ccccc1	4953046	PFGGISJHTXCRGI-JTQLQIEISA-N	193.202	0.324	0	50	ACAA	in-vitro
O=c1[nH]nc2n1CCCCC2	6504607	LBVMECGJURCSOI-UHFFFAOYSA-N	153.185	0.298	0	50	ACAA	in-vitro
N[C@@H]1c2ccccc2CC[C@H]1O	6535955	NBUGQUVHXNWCTQ-NXEZZACHSA-N	163.220	0.994	0	50	ACAA	in-vitro
O=C(O)c1ccnc(-n2cnnc2)c1	6658033	SXTXKDSUUOPOJA-UHFFFAOYSA-N	190.162	0.361	0	50	ACAA	in-vitro
N[C@@H]1CC(=O)N(Cc2ccccc2)C1	11920012	ZBULGGJXBMLOKD-SNVBAGLBSA-N	190.246	0.746	0	50	ACAA	in-vitro
COC(=O)CC[C@H]1CCCNC1	14987862	VJCAJSGDZGKOBU-MRVPVSSYSA-N	171.240	0.939	0	50	ACAA	in-vitro
NC(=O)[C@@H](N)Cc1ccccc1	16051972	OBSIQMZKFXFYLV-QMMMGPOBSA-N	164.208	0.042	0	50	ACAA	biogenic,in-vivo
CN1CCC[C@@H](C(=O)O)CC1	16698068	BTVCLYDSXOEYLT-SSDOTTSWSA-N	157.213	0.803	0	50	ACAA	in-vitro
C[C@@H](N)C1CCN(C)CC1	19091005	YYBLKINSGHLYAR-SSDOTTSWSA-N	142.246	0.675	0	50	ACAA	in-vitro
CC(=O)CCN1CCOCC1	19300874	JJCICUFXLXTMDF-UHFFFAOYSA-N	157.213	0.298	0	50	ACAA	in-vitro
COC(=O)C1CC(=O)C1	34203349	IHLHSAIBOSSHQV-UHFFFAOYSA-N	128.127	0.139	0	50	ACAA	
CCC1(CO)CCNCC1	54956877	GDDYZIOQRPFFAR-UHFFFAOYSA-N	143.230	0.759	0	50	ACAA	in-vitro
CO[C@H]1CN=C2C=CC(Cl)=NN21	66323538	JLDSQYGHEHUTHD-ZETCQYMHSA-N	185.614	0.795	0	50	ACAA	
OC[C]1[CH][CH][CH][CH]1	100039664	RUTWTGHIJGPMIF-UHFFFAOYSA-N	95.121	0.384	0	50	ACAA	
OCCN1C[C@H]2CC[C@H]1C2	100056833	MZMQCWWTXDQALT-YUMQZZPRSA-N	141.214	0.463	0	50	ACAA	in-vitro
O=C1CCC2(CC1)COCCO2	167725001	LPDWFLIWXAPIJF-UHFFFAOYSA-N	170.208	0.915	0	50	ACAA	
C=CC(=O)N[C@]1(C)CCCOC1	235396479	UDXZAHDBFLGFHH-SECBINFHSA-N	169.224	0.858	0	50	ACAA	
CC(C)(CO)CN1CCC(N)CC1	238112744	REPMOBNDGGVFKD-UHFFFAOYSA-N	186.299	0.428	0	50	ACAA	
CNC(=O)[C@H]1C[C@H](C)Cc2c[nH]nc21	646578597	QWGPYNZCBVCNPL-SVRRBLITSA-N	193.250	0.822	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@@H]1C(F)F	952878869	DUULNHMIFWCIRN-WHFBIAKZSA-N	161.151	0.942	0	50	ACAA	
CC(=O)SC[C@]1(C)CC(=O)N1	1857784504	GVVRZIWADCNEJU-ZETCQYMHSA-N	173.237	0.545	0	50	ACAA	
O=C(O)CN1CCCC1	1690596	IPXNXMNCBXHYLQ-UHFFFAOYSA-N	129.159	0.167	0	50	ACAA	in-vitro
Cc1cc(CCCO)on1	2540028	WLKCJYLGRDETLU-UHFFFAOYSA-N	141.170	0.908	0	50	ACAA	in-vitro
CC(C)(C)C(=O)N1CCNCC1	2540617	FPXOBQQMHSMJMN-UHFFFAOYSA-N	170.256	0.464	0	50	ACAA	in-vitro
Nc1nnc(SCC(=O)O)s1	3223816	VCSGMDCNEWVILV-UHFFFAOYSA-N	191.237	0.297	0	50	ACAA	in-vitro
CC(C)[C@H]1COC(=S)N1	4531699	CIRDXQWBLPPFPN-RXMQYKEDSA-N	145.227	0.916	0	50	ACAA	
CCCCCC[C@@H](O)[C@@H](N)C(=O)O	4782848	ICWOFXKZEXYLQJ-HTQZYQBOSA-N	189.255	0.730	0	50	ACAA	biogenic,in-vitro
Cc1ccn(CCN)n1	4992577	UMRSLQAZFZWQKA-UHFFFAOYSA-N	125.175	0.150	0	50	ACAA	
Cc1cc2c(cc1N)n(C)c(=O)n2C	4999817	DHPXTEFKFUCWDK-UHFFFAOYSA-N	191.234	0.768	0	50	ACAA	in-vitro
Oc1ccco1	6093514	ICGWWCLWBPLPDF-UHFFFAOYSA-N	84.074	0.985	0	50	ACAA	
NCc1ccc(NC(N)=O)cc1	12505322	NTXHODRGDRNTNY-UHFFFAOYSA-N	165.196	0.636	0	50	ACAA	in-vitro
CNCc1cncs1	20417850	BVDWIWZWZZLCGR-UHFFFAOYSA-N	128.200	0.863	0	50	ACAA	in-vitro
COc1ccc(CCN)cn1	20445426	YNLWLBAHWMOFBQ-UHFFFAOYSA-N	152.197	0.591	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)[C@@H](C)CC	24699439	ICPWNTVICOHCML-NKWVEPMBSA-N	159.229	0.923	0	50	ACAA	in-vitro
COc1ccc(C(N)=O)c(N)c1	34206858	FNXZMHNQECQCNX-UHFFFAOYSA-N	166.180	0.376	0	50	ACAA	in-vitro
NN1CCN(c2ccccc2)CC1	39280325	DAURIJZNKHAJSE-UHFFFAOYSA-N	177.251	0.682	0	50	ACAA	
CC[C@]1(C(N)=O)CCCNC1	62852733	NFBWNWYIEDNOBA-QMMMGPOBSA-N	156.229	0.252	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCC[C@@H](N)C1	71495324	KKGNWXHXFXNADS-HTQZYQBOSA-N	142.246	0.818	0	50	ACAA	in-vitro
Cn1c(=O)[nH]c2cnc(Cl)nc21	82392940	ZZUVVSFIAPUPAF-UHFFFAOYSA-N	184.586	0.310	0	50	ACAA	in-vitro
c1ccc(CNC2=NCCN2)nc1	96027897	NTPOIGDFKKSXES-UHFFFAOYSA-N	176.223	0.130	0	50	ACAA	
C[C@@H]1Oc2ccccc2[C@H](O)[C@@H]1O	101366927	WTTBBAMWFRKZIR-QUNWWBBNSA-N	180.203	0.862	0	50	ACAA	
C[C@H](CO)c1ncc[nH]1	113999585	PRQKWQBYKJQGJS-RXMQYKEDSA-N	126.159	0.506	0	50	ACAA	
COc1nnc(C)c2nccnc12	252503689	VFQPFXIOVGKDIX-UHFFFAOYSA-N	176.179	0.737	0	50	ACAA	
Cc1n[nH]c(=O)nc1NCC(C)C	114329	XOYSZOMQSBACIP-UHFFFAOYSA-N	182.227	0.541	0	50	ACAA	
Cc1cccc[n+]1[O-]	331655	CFZKDDTWZYUZKS-UHFFFAOYSA-N	109.128	0.628	0	50	ACAA	in-vitro
CC1(C)CC(=O)O[C@@H]1CO	401264	SDABEAVZPANNJV-RXMQYKEDSA-N	144.170	0.320	0	50	ACAA	
O=C(O)c1cccc(C(=O)O)c1O	1556948	WVDGHGISNBRCAO-UHFFFAOYSA-N	182.131	0.789	0	50	ACAA	in-vitro
CCOC(=O)CCn1cccn1	1704904	CWWSOMWSAZWPOM-UHFFFAOYSA-N	168.196	0.836	0	50	ACAA	
C[C@@H]1OCCC1=O	3880802	FCWYQRVIQDNGBI-BYPYZUCNSA-N	100.117	0.364	0	50	ACAA	endogenous,in-man
C[C@H]1CCCS1(=O)=O	4582867	PPDFQRAASCRJAH-YFKPBYRVSA-N	134.200	0.584	0	50	ACAA	
Cc1nnc([C@H](C)N)o1	11586028	BOIJSRQQRMVLPC-VKHMYHEASA-N	127.147	0.398	0	50	ACAA	in-vitro
Cn1nc(C(=O)O)cc1C1CC1	11920538	FVKZQLNLKVIBIB-UHFFFAOYSA-N	166.180	0.996	0	50	ACAA	in-vitro
Cc1ccc(CO)cn1	12336835	DJCJOWDAAZEMCI-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
NC(=O)CCC1CCNCC1	12343602	TZONNMJKAPGHSN-UHFFFAOYSA-N	156.229	0.252	0	50	ACAA	in-vitro
Cn1ncc2c1CNC2	20445708	ZPRTZMMXOLTYSI-UHFFFAOYSA-N	123.159	0.023	0	50	ACAA	in-vitro
COc1cccc(CO)c1N	21987710	NGKKHKCCXJPKGW-UHFFFAOYSA-N	153.181	0.770	0	50	ACAA	
Cc1n[nH]nc1Br	51943311	DYZZACNOVJTLJW-UHFFFAOYSA-N	161.990	0.876	0	50	ACAA	
O=C(O)CC1(O)CCC1	52249177	FZDQAIXEDYVTEU-UHFFFAOYSA-N	130.143	0.376	0	50	ACAA	in-vitro
O=C(O)C1=CSC2=NCCN12	100294185	NSSSGANQKFLZQR-UHFFFAOYSA-N	170.193	0.331	0	50	ACAA	
CCN(CC)C(=O)[C@H](F)C(C)=O	100526873	PYFOYALCVZJDTO-SSDOTTSWSA-N	175.203	0.782	0	50	ACAA	
CCOC(=O)[C@@]1(C)CCCNC1=O	196109280	JMCYIDYGZXGWNJ-VIFPVBQESA-N	185.223	0.466	0	50	ACAA	
CC1(C)CC[C@@H](CO)CN1	215153135	AQXNGRCZOYESII-SSDOTTSWSA-N	143.230	0.757	0	50	ACAA	
O=C1C[C@H](O)C2(CCCC2)N1	306229422	KAQOUWWBENIOJT-LURJTMIESA-N	155.197	0.180	0	50	ACAA	
CN(C)[C@H]1C[C@H]2CC[C@H]1CN2	601012398	FDQBJXSETGGZOY-YIZRAAEISA-N	154.257	0.689	0	50	ACAA	
CN(C)C(=O)[C@@H](CN)C(F)(F)F	685947665	YIFYBOAEIAHMBU-SCSAIBSYSA-N	184.161	0.212	0	50	ACAA	
FC(F)(Cl)CN1CCNCC1	689673361	BHGBYMSBOFAXNT-UHFFFAOYSA-N	184.617	0.723	0	50	ACAA	
CC(=O)N1CC2(CC(C(=O)O)C2)C1	953108871	VHEXVKZZMLUUJE-UHFFFAOYSA-N	183.207	0.330	0	50	ACAA	
N[C@@H](C1CCOCC1)C1(O)CCC1	958528495	OXTJQIRFJVQPKC-VIFPVBQESA-N	185.267	0.655	0	50	ACAA	
CCC[C@]1(CO)CCNC[C@@H]1O	1800414380	QDJJGZPMVLPLOL-DTWKUNHWSA-N	173.256	0.119	0	50	ACAA	
Cn1c(=O)n(C)c2cc(N)ccc21	272516	JHKRQZQRGCCWOO-UHFFFAOYSA-N	177.207	0.459	0	50	ACAA	in-vitro
CC(C)C(N)=O	1484944	WFKAJVHLWXSISD-UHFFFAOYSA-N	87.122	0.128	0	50	ACAA	in-vitro
CC1=NC(C)(C)[N+]([O-])=C1	1639009	CNIGTNPXWSLRPH-UHFFFAOYSA-N	126.159	0.778	0	50	ACAA	
CC(=O)Nc1cnccc1C(=O)O	2566754	LFRUMUISPVSUDI-UHFFFAOYSA-N	180.163	0.738	0	50	ACAA	
NCc1cn2ccsc2n1	3885924	DHSVDAKPQOFXKO-UHFFFAOYSA-N	153.210	0.855	0	50	ACAA	in-vitro
O=S1(=O)C=CCC1	4566274	DYGJDTCGUUMUBL-UHFFFAOYSA-N	118.157	0.319	0	50	ACAA	in-vitro
CC1=N[C@H](C(=O)O)CC1	4691874	KPVXTRPRSOUYMZ-YFKPBYRVSA-N	127.143	0.694	0	50	ACAA	in-vitro
CC(=O)NC1CCC(O)CC1	15020435	HWAFCRWGGRVEQL-UHFFFAOYSA-N	157.213	0.426	0	50	ACAA	
CN[C@@H](C)c1ccncn1	19093489	PEBCUFKRRNOSIC-LURJTMIESA-N	137.186	0.757	0	50	ACAA	in-vitro
CCOC(=O)C(=O)C1CC1	21418288	AIXRDYQKFOHJBO-UHFFFAOYSA-N	142.154	0.529	0	50	ACAA	in-vitro
C/C=C(\O)C(=O)O	24943387	RTWLEDIMOQVWDF-IHWYPQMZSA-N	102.089	0.533	0	50	ACAA	
COC(=O)c1cc[nH]n1	32445539	ORUCTBNNYKZMSK-UHFFFAOYSA-N	126.115	0.196	0	50	ACAA	in-vitro
COC(=O)CC(=O)c1ccccn1	39262827	INPIXQVBVNGVBU-UHFFFAOYSA-N	179.175	0.827	0	50	ACAA	in-vitro
CC1CC(CN)C1	72226717	GSVPWASAUVYUBM-UHFFFAOYSA-N	99.177	0.991	0	50	ACAA	in-vitro
COC(=O)c1ccnc(C)c1N	89157607	WKDCUNZSNDZNHH-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	in-vitro
CS(=O)(=O)c1cccc(N)n1	212519993	DVYDWBZWBNWTLC-UHFFFAOYSA-N	172.209	0.067	0	50	ACAA	
COC(=O)c1ccc([S@](=O)O)o1	675059389	HCJLVVCZMVWCGY-UHFFFAOYSA-N	190.176	0.647	0	50	ACAA	
C=CC(=O)NCc1cc(C)n(C)n1	1776007251	GFNMCJAWTKQBCZ-UHFFFAOYSA-N	179.223	0.531	0	50	ACAA	
C=CC(=O)NCC[C@H]1COCCO1	1875367852	STUNNJUVUDIOPM-QMMMGPOBSA-N	185.223	0.094	0	50	ACAA	
CC1(C)OC(=O)C[C@H]1C(=O)O	155693	UZBOWOQARWWIER-BYPYZUCNSA-N	158.153	0.413	0	50	ACAA	biogenic,in-vitro
Nc1ccc(O)cc1O	388397	ROCVGJLXIARCAC-UHFFFAOYSA-N	125.127	0.680	0	50	ACAA	
CCOC(=O)[C@H]1C[C@@H]1C(=O)O	1767634	BRVQFDJETHFEQY-WHFBIAKZSA-N	158.153	0.270	0	50	ACAA	in-vitro
OC[C@H]1[C@H]2C=C[C@H](C2)[C@H]1CO	2569931	IGHHPVIMEQGKNE-SPJNRGJMSA-N	154.209	0.409	0	50	ACAA	in-vitro
O=C(O)c1cnn(-c2ccccn2)c1	6658061	KQBNORAXWCYKIR-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
C/C(N)=C/C(=O)OC(C)C	18324117	YCKAGGHNUHZKCL-XQRVVYSFSA-N	143.186	0.801	0	50	ACAA	
O=C(O)CCc1cnoc1	20417432	YSXIJTDOCXJNHI-UHFFFAOYSA-N	141.126	0.692	0	50	ACAA	in-vitro
O[C@@]1(C(F)(F)F)CCNC1	57218890	PLQLGPQFZLVKTF-BYPYZUCNSA-N	155.119	0.273	0	50	ACAA	in-vitro
C[C@@H](O)[C@H](N)C(=O)OC(C)(C)C	57933699	XASPGLPXANLVTJ-RITPCOANSA-N	175.228	0.036	0	50	ACAA	
COc1cnc(N)s1	59849152	OZNOHWKQLWLLAG-UHFFFAOYSA-N	130.172	0.734	0	50	ACAA	in-vitro
Brc1cccc2nnnn12	76637715	YWKAAQBDTXFNDP-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	
CCN(CC)C(=O)CCOC	82389315	IGGPQQNWURZLDA-UHFFFAOYSA-N	159.229	0.891	0	50	ACAA	
Cn1ccc2cnc(N)nc21	82408761	PLFJIINDKIPKEN-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	
O=Cc1cncc(F)n1	96308615	FWVQQAFSAWTTER-UHFFFAOYSA-N	126.090	0.428	0	50	ACAA	
CC1(C)CC[C@H](CS(N)(=O)=O)O1	165157872	XAJPINAOXMZLRZ-ZCFIWIBFSA-N	193.268	0.233	0	50	ACAA	
CC(=O)C1CC(O)C1	203936869	PVIMOZWSCYVZBM-UHFFFAOYSA-N	114.144	0.346	0	50	ACAA	
OC[C@H]1[C@@H]2C=C[C@H]([C@H]1CO)[C@@H]1C[C@@H]21	247875883	NWMGERZRNVLCAR-QKAQJGQXSA-N	180.247	0.655	0	50	ACAA	
CC(C)(C)C(N)=O	167037	XIPFMBOWZXULIA-UHFFFAOYSA-N	101.149	0.518	0	50	ACAA	in-vitro
CC1=CCS(=O)(=O)C1	394514	FAYFWMOSHFCQPG-UHFFFAOYSA-N	132.184	0.361	0	50	ACAA	in-man
O=c1cccc2n1C[C@@H]1CNC[C@H]2C1	1599730	ANJTVLIZGCUXLD-DTWKUNHWSA-N	190.246	0.555	0	50	ACAA	biogenic,world
O=c1[nH]c2cc(F)ccc2c(=O)o1	2512917	JEVWCMDHSLNNDR-UHFFFAOYSA-N	181.122	0.620	0	50	ACAA	in-vitro
NCc1ccc2c(c1)OCCO2	3887793	FUDYRLUSXBRPIA-UHFFFAOYSA-N	165.192	0.917	0	50	ACAA	in-vitro
C[C@@H]1CCNC(=O)N1	5607461	GOFSQILFNXDGTD-SCSAIBSYSA-N	114.148	0.078	0	50	ACAA	in-vitro
CCC(=O)N1CCCC[C@H]1C(=O)O	11638263	VKARCZKZPJUTSF-ZETCQYMHSA-N	185.223	0.862	0	50	ACAA	in-vitro
CCCNCCC(=O)O	13357321	IRIOFUVLMGOLFE-UHFFFAOYSA-N	131.175	0.461	0	50	ACAA	
CC(=O)c1cn[nH]c1	16696740	SSGVCJCDGSZFJI-UHFFFAOYSA-N	110.116	0.612	0	50	ACAA	in-vitro
CC(=O)[C@H]1CCCNC1	19088714	NPESJLMSOHJUQQ-ZETCQYMHSA-N	127.187	0.575	0	50	ACAA	in-vitro
COc1ccc(N)cc1C(=O)N(C)C	20155991	AJVBTKWDYGBNGY-UHFFFAOYSA-N	194.234	0.979	0	50	ACAA	in-vitro
NCCN1CCC(F)(F)CC1	20446249	BVYNFUYPUXPMCI-UHFFFAOYSA-N	164.199	0.676	0	50	ACAA	
CCN(CC)[C@@H](C)C(=O)O	21521030	YHZCTZGJKHNVQY-LURJTMIESA-N	145.202	0.801	0	50	ACAA	
COC(=O)C[C@@H](C)N(C)C	35752292	KQYAKXSGEDRRKF-ZCFIWIBFSA-N	145.202	0.500	0	50	ACAA	
CCOCCN(C)CCOCC	59406937	NSPBFRRIHOGAHL-UHFFFAOYSA-N	175.272	0.991	0	50	ACAA	
CCC1CN(CC(=O)O)C1	86683045	CEWCYVASRHAITC-UHFFFAOYSA-N	143.186	0.413	0	50	ACAA	
C[C@@]1(CO)CCCNCC1	110916075	RDDMQKFYFUQTPF-MRVPVSSYSA-N	143.230	0.759	0	50	ACAA	
Cc1cc(CO)c(C)nn1	158715898	WDJDFZMZULMEQZ-UHFFFAOYSA-N	138.170	0.586	0	50	ACAA	
O=c1cc(N2CCCCC2)nc[nH]1	165376489	RVKOIMLSOVWSJJ-UHFFFAOYSA-N	179.223	0.760	0	50	ACAA	
COC(=O)c1ccc(O)c(N)c1F	213171667	ZBOUMDYYXUAEKQ-UHFFFAOYSA-N	185.154	0.900	0	50	ACAA	
COC(=O)[C@H]1CNCC12CC2	228774713	QYHOLGUPXIEPCO-ZCFIWIBFSA-N	155.197	0.159	0	50	ACAA	
CN(C)C[C@@H]1COC2(CCCC2)CN1	521399310	DJIONMZLWQOICG-SNVBAGLBSA-N	198.310	0.849	0	50	ACAA	
C=CC(=O)N[C@]1(COC)CCOC1	888098053	AYOVETDQILAROP-VIFPVBQESA-N	185.223	0.094	0	50	ACAA	
Nc1ccc(Br)nn1	2382954	FXTDHDQFLZNYKW-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
NCCOc1ccc(C(=O)O)cc1	2388560	XODDQKUDQGKJEV-UHFFFAOYSA-N	181.191	0.722	0	50	ACAA	in-vitro
CCn1ccc(C=O)n1	2559424	ZARQNKUDEQVTTD-UHFFFAOYSA-N	124.143	0.716	0	50	ACAA	in-vitro
COC1CCC(O)CC1	2566226	PFTGXSGDFZZZFY-UHFFFAOYSA-N	130.187	0.936	0	50	ACAA	in-vitro
C[C@@H]1N[C@H](C)[C@@H](C)N[C@H]1C	19370453	ICGDKKACLISIAM-ODANAHCNSA-N	142.246	0.733	0	50	ACAA	
Nc1cnc(Cl)c(N)c1	21981912	XNABPUPJEZQSCB-UHFFFAOYSA-N	143.577	0.899	0	50	ACAA	
CCn1ccc(C(=O)O)cc1=O	29865975	MZLMUTMYNUZZTC-UHFFFAOYSA-N	167.164	0.566	0	50	ACAA	
C[C@@H]1OCO[C@@H]1C	32162399	GGQOXKOHMFKMLR-SYDPRGILSA-N	102.133	0.768	0	50	ACAA	
COc1nc(N)cc(Cl)n1	32197680	AYUWLPGLWAGNHK-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
C[C@@H]1COC1=O	32302772	NYBXFCLDEATPCM-GSVOUGTGSA-N	86.090	0.179	0	50	ACAA	in-vitro
O=C1CCc2cccnc2N1	34769950	KQJVDEBWHJRJBT-UHFFFAOYSA-N	148.165	0.966	0	50	ACAA	in-vitro
COc1cc(CC(=O)O)ccn1	35570000	TYKCMUMGTIJEMN-UHFFFAOYSA-N	167.164	0.717	0	50	ACAA	in-vitro
CN(C)c1ncc(O)cn1	39052920	YEPCZOWQAYSIBD-UHFFFAOYSA-N	139.158	0.248	0	50	ACAA	
CCOC(=O)c1n[nH]c(Cl)n1	40448266	WBHBIABCHFSRAJ-UHFFFAOYSA-N	175.575	0.635	0	50	ACAA	in-vitro
CO[C@H]1C[C@@H](C(=O)O)N(C(C)C)C1	44138510	CXGLHRMLUPYMGT-YUMQZZPRSA-N	187.239	0.569	0	50	ACAA	in-vitro
O=C(O)c1cnc2c(c1)OCCO2	66054340	GJMRZEFOMRCYBI-UHFFFAOYSA-N	181.147	0.551	0	50	ACAA	in-vitro
Cn1ccnc1CC1CCNCC1	68890489	CNVSSLCZASAXNR-UHFFFAOYSA-N	179.267	0.962	0	50	ACAA	in-vitro
O=C1CCNCC[C@@H]1F	97759021	KLHIJIQUXRHWOY-YFKPBYRVSA-N	131.150	0.277	0	50	ACAA	
CCOC(=O)C1[C@@H]2CNC[C@@H]12	100048586	LLYQBDZAXNIXQC-PHDIDXHHSA-N	155.197	0.015	0	50	ACAA	in-vitro
Nc1cc(C(=O)O)c(F)cc1O	130265248	XPYBCCYMGRHOBE-UHFFFAOYSA-N	171.127	0.812	0	50	ACAA	
NCC12CC(CCN1)C2	888085070	PTUFUSPHQGGVAO-UHFFFAOYSA-N	126.203	0.087	0	50	ACAA	
COC[C@H](N)C1(O)CC(C)(C)C1	958528367	QEOCEUIPZCXIMB-ZETCQYMHSA-N	173.256	0.511	0	50	ACAA	
CC1(C)SC[C@@H](C(=O)O)N1C=O	130012	LPVHVQFTYXQKAP-YFKPBYRVSA-N	189.236	0.381	0	50	ACAA	biogenic
Cn1ccccc1=O	331653	DVVGIUUJYPYENY-UHFFFAOYSA-N	109.128	0.385	0	50	ACAA	
OC[C@H]1CCCCN1	388340	PRAYXGYYVXRDDW-ZCFIWIBFSA-N	115.176	0.121	0	50	ACAA	in-vitro
CC1(C)NC(=O)[C@@H]2C[C@@]21C	1711568	WYNYHWDCLXGEKC-XNCJUZBTSA-N	139.198	0.921	0	50	ACAA	
CCOC(=O)c1[nH]ccc1N	2525533	SPNDLEQTZLQLTA-UHFFFAOYSA-N	154.169	0.774	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)n[nH]1	3982495	WSMQKESQZFQMFW-UHFFFAOYSA-N	126.115	0.416	0	50	ACAA	in-vitro
CNc1ncccc1CO	4228120	VYPMWCUNCNMNOM-UHFFFAOYSA-N	138.170	0.616	0	50	ACAA	in-vitro
C[C@@H]1SC(=N)NC1=O	5529024	KFQICKLJAUSMRR-REOHCLBHSA-N	130.172	0.173	0	50	ACAA	
CNCc1cccc(-n2cncn2)c1	12370245	LLGQTEDUTKNYIP-UHFFFAOYSA-N	188.234	0.987	0	50	ACAA	in-vitro
CC(C)[C@H]1NCCN(C)C1=O	12382052	ZZOGALOMUFZTHH-SSDOTTSWSA-N	156.229	0.073	0	50	ACAA	
CC(C)[C@@H](N)c1ncnn1C	19091723	LUTYSHHATVYMSC-ZCFIWIBFSA-N	154.217	0.471	0	50	ACAA	
O=C(O)C12CC(C1)C2	34454763	ORCXPYPDHLVQFP-UHFFFAOYSA-N	112.128	0.871	0	50	ACAA	in-vitro
CCc1noc(N)n1	42384066	HGPUJQWMCPURNO-UHFFFAOYSA-N	113.120	0.214	0	50	ACAA	in-vitro
Cc1ncnc(N2CCNCC2)c1C	45950670	BTJOEBVTPYHQHN-UHFFFAOYSA-N	192.266	0.503	0	50	ACAA	in-vitro
Oc1cc(F)c(-n2cnnn2)cc1F	65337419	GEAURNZYUSYOAH-UHFFFAOYSA-N	198.132	0.646	0	50	ACAA	in-vitro
O=C(O)[C@@H]1COc2cscc2O1	71773509	CAHFWFCOAPQXBC-BYPYZUCNSA-N	186.188	0.973	0	50	ACAA	
COC1(CCN)CC1	107323529	YHLYCMANPSWJNF-UHFFFAOYSA-N	115.176	0.514	0	50	ACAA	
CCOC(=O)[C@@H]1CCCN1C#N	168189524	BVHFLNCWVOGCNV-ZETCQYMHSA-N	168.196	0.495	0	50	ACAA	
CC1(C)CC(CO)(CO)C1	201589706	HQDKICWIYBCXTB-UHFFFAOYSA-N	144.214	0.777	0	50	ACAA	
CO[C@H]1C=CCNC1	204098234	YZCJQKYDVQNQEC-LURJTMIESA-N	113.160	0.161	0	50	ACAA	
NC(=O)c1cscc1C(=O)O	238852617	GOZSGCUHAMHUOS-UHFFFAOYSA-N	171.177	0.545	0	50	ACAA	in-vitro
CC1(N)CC(=O)C1	259063970	BQLOLCXXYSFHCF-UHFFFAOYSA-N	99.133	0.067	0	50	ACAA	
C[C@H]1NCC1(F)F	306965633	KKGBXWWINMKIKP-GSVOUGTGSA-N	107.103	0.613	0	50	ACAA	
CC(=O)NCc1nc2ncccc2o1	1857736513	JZHSZXQIKFOWQX-UHFFFAOYSA-N	191.190	0.859	0	50	ACAA	
CCN1CCc2nc(N)oc2CC1	982	ZNXAJGZPUQOEDZ-UHFFFAOYSA-N	181.239	0.677	0	50	ACAA	in-man
CN(C)CCc1cnccn1	395022	BOCWITWPYWEWPR-UHFFFAOYSA-N	151.213	0.581	0	50	ACAA	
CCOC(=O)NC(C)(C)CO	1670227	QDSOVXRFVMLERG-UHFFFAOYSA-N	161.201	0.503	0	50	ACAA	in-vitro
COC(=O)[C@H](CO)c1ccccc1	1676414	OLEWRQVKIUHEJP-SECBINFHSA-N	180.203	0.936	0	50	ACAA	
N[C@@H]1CCCCC[C@@H]1C(=O)O	4202486	QKYSUVFRBTZYIQ-NKWVEPMBSA-N	157.213	0.979	0	50	ACAA	
C[C@H]1[C@H](O)C2CCN1CC2	4787688	VLJPCCPJHQAAQB-XPUUQOCRSA-N	141.214	0.461	0	50	ACAA	
COC(=O)[C@@H](C)OC	5227809	VABBJJOSOCPYIT-SCSAIBSYSA-N	118.132	0.194	0	50	ACAA	
CCc1nc[nH]n1	5688507	JDIPHBYZUMQFQV-UHFFFAOYSA-N	97.121	0.367	0	50	ACAA	in-vitro
CC(C)[C@H]1OCCN1CCO	5761226	DZARITHRMKPIQB-MRVPVSSYSA-N	159.229	0.293	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(N)cc1F	15443736	WSARYNAINPBAEY-UHFFFAOYSA-N	189.211	0.811	0	50	ACAA	in-vitro
O=C(O)Cc1ccnnc1	20417428	ZTQYWRVLLZGFFB-UHFFFAOYSA-N	138.126	0.104	0	50	ACAA	in-vitro
Cc1nnc2cnccn12	26042633	CGAHECZATVXWIB-UHFFFAOYSA-N	134.142	0.433	0	50	ACAA	
CCn1cc([C@@H](C)O)cn1	26546682	YRMRHPNRMWAOIM-ZCFIWIBFSA-N	140.186	0.956	0	50	ACAA	
C[C@H](N)CN1CCCCC1	32546578	ZFDABCDCTKLGOK-QMMMGPOBSA-N	142.246	0.820	0	50	ACAA	in-vitro
NC(=O)c1ccc(N)c(O)c1	39064782	GLJFZIKVMDSXMY-UHFFFAOYSA-N	152.153	0.073	0	50	ACAA	
CC[C@@]1(C(=O)OC)CCCN1	67425292	KIGCOSULHHKUKM-QMMMGPOBSA-N	157.213	0.692	0	50	ACAA	in-vitro
Cc1cncnc1C(=O)O	71624795	INTUWGJOBDUGLY-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	
COC(=O)c1ccc2c(c1)[C@@H](N)CO2	95636657	DOVGWMYKEBIZCG-QMMMGPOBSA-N	193.202	0.865	0	50	ACAA	
Cc1cccc2c1[C@@H](N)C(=O)N2	100287409	DXMQUOQQGLIRSR-MRVPVSSYSA-N	162.192	0.947	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@H]1C#N	141861298	BQUCYKMMQHQPOA-WHFBIAKZSA-N	125.127	0.319	0	50	ACAA	
Nc1cnn(C(F)F)n1	219961710	ODCKUOAISPGOBJ-UHFFFAOYSA-N	134.089	0.255	0	50	ACAA	
C[C@H]1CCC[C@@H]1CS(N)(=O)=O	226776132	MRZKQOMYSGLVIM-NKWVEPMBSA-N	177.269	0.711	0	50	ACAA	
O[C@H]1CC[C@]12CCNC2	238699789	RXFBYNJTCWGBCW-NKWVEPMBSA-N	127.187	0.121	0	50	ACAA	
O=C(O)c1cnc2[nH]ccc2n1	258070550	UOTXKOZTZRZXBZ-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
O[C@@H]1CCN([C@@H]2CC[C@@H]3CNC[C@@H]32)C1	585672771	ASGHGNPFSGZYME-CHWFTXMASA-N	196.294	0.051	0	50	ACAA	
Nc1cnn([C@H]2CCSC2)n1	685953335	WAFNWJKCZMFJIQ-YFKPBYRVSA-N	170.241	0.538	0	50	ACAA	
C=CC(=O)N1CC2(CCCO2)C1	702860526	VQFOWNNHNGMADC-UHFFFAOYSA-N	167.208	0.564	0	50	ACAA	
O=C(O)c1nnc(O)c2c1CCCC2	1857783016	IZMQNSGYPCBJAA-UHFFFAOYSA-N	194.190	0.759	0	50	ACAA	
CCc1c(O)n[nH]c1C	343784	GWJQJZWYODBHKG-UHFFFAOYSA-N	126.159	0.986	0	50	ACAA	
CCOC(CO)OCC	1699883	IKKUKDZKIIIKJK-UHFFFAOYSA-N	134.175	0.378	0	50	ACAA	
CCCCOCC(=O)O	1712617	AJQOASGWDCBKCJ-UHFFFAOYSA-N	132.159	0.888	0	50	ACAA	endogenous,in-man
OCCNCc1cccs1	2511869	LVERIHWIAUFVNE-UHFFFAOYSA-N	157.238	0.830	0	50	ACAA	in-vitro
C[C@H](CN1CCOCC1)C(=O)O	2707789	OGBNXJIZUXXODH-SSDOTTSWSA-N	173.212	0.039	0	50	ACAA	in-vitro
C[C@@H]1COC[C@@H](C)N1	3875939	MDKHWJFKHDRFFZ-PHDIDXHHSA-N	115.176	0.383	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1[C@H](N)C(=O)O	4207339	STHZFZDWFBBWOW-ZETCQYMHSA-N	183.211	0.121	0	50	ACAA	in-vitro
CN(CC(=O)O)Cc1cccnc1	4478358	SJHDAHRJTPYHED-UHFFFAOYSA-N	180.207	0.598	0	50	ACAA	in-vitro
CC1(C)COC(=O)N1	4706299	SYARCRAQWWGZKY-UHFFFAOYSA-N	115.132	0.505	0	50	ACAA	
O=C(O)CNc1ccccn1	4722056	VWSWWWOLLQGVGN-UHFFFAOYSA-N	152.153	0.578	0	50	ACAA	in-vitro
N#Cn1ccnc1	8101017	SLPWXZZHNSOZPX-UHFFFAOYSA-N	93.089	0.212	0	50	ACAA	in-vitro
CN1CCC(CCN)CC1	12354187	IKJXAMMGTSTBLQ-UHFFFAOYSA-N	142.246	0.677	0	50	ACAA	in-vitro
CCOC(C)(C)C(=O)O	14491398	ZCGZOPIPEZCKKQ-UHFFFAOYSA-N	132.159	0.886	0	50	ACAA	in-vitro
O=c1[nH]ccc(O)c1Br	14982237	AZYBXXIHALNBIX-UHFFFAOYSA-N	189.996	0.843	0	50	ACAA	in-vitro
CCN(C)CCC(=O)O	19092598	LKLDBSCPCALXOE-UHFFFAOYSA-N	131.175	0.413	0	50	ACAA	in-vitro
Nc1ccc(C(=O)O)cc1C(=O)O	33494531	BDBLLWHZWCBDAR-UHFFFAOYSA-N	181.147	0.665	0	50	ACAA	in-vitro
O=C(O)CN1C[C@@H]2CC[C@H]1C2	34933687	UUDNITWWYBIYOX-RQJHMYQMSA-N	155.197	0.555	0	50	ACAA	
COC(=O)c1nc(C)cc(C)n1	39199666	OZQKMZUCPKQXSQ-UHFFFAOYSA-N	166.180	0.880	0	50	ACAA	
O=C1CCC[C@H]2[C@H]3CNC[C@@H](C3)CN12	141017839	KWVYCGMBGRYVQH-BBBLOLIVSA-N	194.278	0.607	0	50	ACAA	
C=CC(=O)N[C@@H]1CCO[C@H](C)C1	235301972	MGLLTWCEAQXSTH-HTQZYQBOSA-N	169.224	0.856	0	50	ACAA	
CC(C)(C(=O)O)C1(N)CCC1	757173101	YYACTJOPCOFDCM-UHFFFAOYSA-N	157.213	0.979	0	50	ACAA	
O=C(O)[C@@H]1CCC2(CCC2)NC1	1857529621	OTFRGULJJROQPF-SSDOTTSWSA-N	169.224	0.993	0	50	ACAA	
CCOC(=O)CF	1720173	VCYZVXRKYPKDQB-UHFFFAOYSA-N	106.096	0.519	0	50	ACAA	in-vitro
Cc1ccnn1CC(=O)O	2549475	ZRXVSPAUYVSVNR-UHFFFAOYSA-N	140.142	0.276	0	50	ACAA	in-vitro
O=C(O)c1c[nH]c2cccnc2c1=O	5117245	LODIKMSUDZMCFF-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	in-vitro
Cc1ccc([C@H](N)CO)cc1	6658340	JTEURNIHEPFUIJ-SECBINFHSA-N	151.209	0.987	0	50	ACAA	in-vitro
Nn1cnc2ccccc21	15882019	HXYXDTAROKJMBO-UHFFFAOYSA-N	133.154	0.750	0	50	ACAA	in-vitro
CCN(C)CC(C)=O	19092858	QLOQKEJUTSHYQM-UHFFFAOYSA-N	115.176	0.527	0	50	ACAA	in-vitro
CC(C)N1CCOCC1	19872674	XLZMWNWNBXSZKF-UHFFFAOYSA-N	129.203	0.727	0	50	ACAA	
Cc1ncc2c(n1)CC[C@H](N)C2	20281040	LAUKEOJVUNGGAN-QMMMGPOBSA-N	163.224	0.601	0	50	ACAA	in-vitro
COC(=O)[C@H](N)c1ccc(O)cc1	21992735	SZBDOFWNZVHVGR-MRVPVSSYSA-N	181.191	0.565	0	50	ACAA	in-vitro
Nc1ccc(CO)cc1O	34309600	UQFATYJIZMAOEN-UHFFFAOYSA-N	139.154	0.467	0	50	ACAA	
COC[C@@H](C)CN	36678250	QKCOKEIMHOFEHO-YFKPBYRVSA-N	103.165	0.228	0	50	ACAA	in-vitro
CNCC(=O)OCc1ccccc1	38202280	ZKIFKIPAGDGRFG-UHFFFAOYSA-N	179.219	0.949	0	50	ACAA	in-vitro
COC[C@H](COC(C)=O)OC(C)=O	56871068	DHGBJGAVVUYAID-MRVPVSSYSA-N	190.195	0.128	0	50	ACAA	
COC(=O)[C@@H]1CC[C@H]2NC=N[C@@H]2C1	95495598	FBROKKUQGAKMFP-BWZBUEFSSA-N	182.223	0.328	0	50	ACAA	
C1CC1N1CC2(CNC2)C1	95496198	PXLWBYQKAOCCHM-UHFFFAOYSA-N	138.214	0.054	0	50	ACAA	
C[C@]1(C(=O)O)C(=O)Nc2cnccc21	96663636	PLURBFAOGWJFIO-SECBINFHSA-N	192.174	0.376	0	50	ACAA	
C[C@]12CCCC(=O)[C@@H]1O2	100008121	QDIYYQQYVPMKJZ-BQBZGAKWSA-N	126.155	0.897	0	50	ACAA	
O=C(O)[C@H]1C[C@@H](C(=O)O)C1	100026616	WYHYNUWZLKTEEY-JPYJGEKTSA-N	144.126	0.182	0	50	ACAA	
O=C(O)c1ccc2[nH]nc(O)c2c1	100090998	JAPGBCYHMJSRNG-UHFFFAOYSA-N	178.147	0.967	0	50	ACAA	in-vitro
O=C1C[C@@H](c2ccccc2)C(=O)N1	100492892	FVSWNQYFMNGPLF-QMMMGPOBSA-N	175.187	0.817	0	50	ACAA	in-vitro
COC(=O)c1cc(N)c(N)cc1F	116394070	FADJCISTXVQLMQ-UHFFFAOYSA-N	184.170	0.777	0	50	ACAA	
CCOC(=O)[C@H]1OCCCC1=O	149200977	NDFQAZPUWNIQNX-ZETCQYMHSA-N	172.180	0.298	0	50	ACAA	
C[C@H]1OB(O)c2cc(CO)c(F)cc21	238484488	JYBARHCCFSYVDN-RXMQYKEDSA-N	195.986	0.097	0	50	ACAA	
O=C1CCC[C@@H]2[C@@H]1CN[C@H]2C(=O)O	252516879	XMPDEKVDUFIFIT-GKROBHDKSA-N	183.207	0.028	0	50	ACAA	
Cc1cnc(/C=C/C(=O)O)[nH]1	259122420	QCVBYLRDAJIZQU-NSCUHMNNSA-N	152.153	0.816	0	50	ACAA	
CO[C@H]1CNCC1(C)C	259437459	ULABXABPWDXDFQ-LURJTMIESA-N	129.203	0.631	0	50	ACAA	
CC(C)(O)[C@H](N)C1CCC1	259452900	OEUUVUQCKVRWSP-SSDOTTSWSA-N	143.230	0.885	0	50	ACAA	
Cc1c(C(=O)O)ncnc1C(=O)O	575465843	YMLNPSXGIDFHPZ-UHFFFAOYSA-N	182.135	0.181	0	50	ACAA	
COc1ccnc([S@](=O)O)c1F	1535370256	FOGPYLJTGXFQGN-UHFFFAOYSA-N	191.183	0.810	0	50	ACAA	
NC[C@@H]1C[C@@H](O)C12CCC2	1775955617	LEUXTLUGJLFXNF-NKWVEPMBSA-N	141.214	0.496	0	50	ACAA	
C=COCCO	2031158	VUIWJRYTWUGOOF-UHFFFAOYSA-N	88.106	0.139	0	50	ACAA	in-vitro
CN[C@H](Cc1ccccc1)C(=O)OC	2540565	VJXKYPIBDBDIJL-SNVBAGLBSA-N	193.246	0.990	0	50	ACAA	in-vitro
CCOC(=O)c1cn2cccnc2n1	4003126	SORASSFGEFQWIH-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
O=C([C@@H]1CCCNC1)N1CCCC1	4287430	AMOUVOLDCHVMBJ-SECBINFHSA-N	182.267	0.608	0	50	ACAA	in-vitro
CCO[P@@H](=O)O	4529330	VUERQRKTYBIULR-UHFFFAOYSA-N	110.049	0.405	0	50	ACAA	in-vitro
CCC(=O)CC(C)=O	4877757	NDOGLIPWGGRQCO-UHFFFAOYSA-N	114.144	0.945	0	50	ACAA	in-vitro
C=CC(=O)O[C@@H](C)CO	6020797	UXYMHGCNVRUGNO-YFKPBYRVSA-N	130.143	0.096	0	50	ACAA	
c1ncc2cc[nH]c2n1	6862802	JJTNLWSCFYERCK-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
C1Cc2n[nH]c(-c3nnn[nH]3)c2C1	38312374	LTQYSJKGRPGMPO-UHFFFAOYSA-N	176.183	0.079	0	50	ACAA	investigational
COC(=O)CNC1=NCCCCC1	40163977	SAVRHDGMVUAWMN-UHFFFAOYSA-N	184.239	0.722	0	50	ACAA	
C[C@@]1(C(=O)N2CCCC2)CCNC1	62879028	XBDNOXALPIKRGH-SNVBAGLBSA-N	182.267	0.608	0	50	ACAA	
CNc1nccc(C(OC)OC)n1	95670836	GVTZVNRRGNBOJF-UHFFFAOYSA-N	183.211	0.810	0	50	ACAA	
CC(C)Cc1nc(N)ncc1C(=O)O	97757483	LIXWZXMSNYQPQU-UHFFFAOYSA-N	195.222	0.956	0	50	ACAA	
CN(C)Nc1ccc(C(N)=O)cn1	148232985	JDSIKUBQKCLAJK-UHFFFAOYSA-N	180.211	0.069	0	50	ACAA	
O=C(NCC1CC1)C(=O)c1ccc[nH]1	253425064	OJUCDJZSDQJJJX-UHFFFAOYSA-N	192.218	0.724	0	50	ACAA	
Cc1nn(-c2cccnc2)nc1N	721782588	GSJPBXPMQXMEHS-UHFFFAOYSA-N	175.195	0.553	0	50	ACAA	
CC(C)[C@@H](N)[C@]1(O)COC(C)(C)C1	958527976	KCOYGBSHHOVLQW-PSASIEDQSA-N	187.283	0.900	0	50	ACAA	
C=CC(=O)NC[C@H]1CC(C2CC2)=NO1	1875368359	LIOXGIHOMGEYSU-MRVPVSSYSA-N	194.234	0.844	0	50	ACAA	
CN1C[C@@H](CO)Cc2nccnc21	2080384072	SBNBXYIQFXVGER-ZETCQYMHSA-N	179.223	0.077	0	50	ACAA	
O=C(Nn1cnnc1)c1cccnc1	973644	SDDUHMQXLWCDRA-UHFFFAOYSA-N	189.178	0.057	0	50	ACAA	
CCCC[C@@H](NC(C)=O)C(=O)O	1737954	JDMCEGLQFSOMQH-SSDOTTSWSA-N	173.212	0.766	0	50	ACAA	in-vitro
COCCOCC(OC)OC	2000084	JPOUJDLGAPEXAN-UHFFFAOYSA-N	164.201	0.268	0	50	ACAA	in-vitro
CSCC[C@@H](N)CC(=O)O	2504852	QWVNCDVONVDGDV-RXMQYKEDSA-N	163.242	0.542	0	50	ACAA	
COCCOC[C@H]1CCCNC1	14631064	QTRQPHPARKUFKA-VIFPVBQESA-N	173.256	0.649	0	50	ACAA	in-vitro
CCN(C)[C@H](C)CC(=O)O	19092960	AJHSIMALQUUHLF-ZCFIWIBFSA-N	145.202	0.801	0	50	ACAA	in-vitro
CCOC(=O)C1CC(=O)C1	32915207	BXBRFSMPBOTZHJ-UHFFFAOYSA-N	142.154	0.529	0	50	ACAA	in-vitro
CN(N)CC(=O)OC(C)(C)C	36447997	GNAZZEYMVIVFQM-UHFFFAOYSA-N	160.217	0.134	0	50	ACAA	in-vitro
O[C@@H]1CC=CCCOC1	45069533	BWRZOYIBAWFYOA-SSDOTTSWSA-N	128.171	0.714	0	50	ACAA	
CC(=O)Nc1ccnc(C(=O)O)c1	66322709	JWWWOLMWKMKSJK-UHFFFAOYSA-N	180.163	0.738	0	50	ACAA	
Nc1ncc(Cl)nc1N	85221814	GASZPECEAGTOIN-UHFFFAOYSA-N	144.565	0.294	0	50	ACAA	
O=C1NCCN=C1C(F)(F)F	139527932	HEPMJPOMKIRJCS-UHFFFAOYSA-N	166.102	0.120	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]1C#N	141860701	BQUCYKMMQHQPOA-RFZPGFLSSA-N	125.127	0.319	0	50	ACAA	
COC(=O)[C@H]1CCN1C1CCOCC1	158763597	FJBYOMNTEKKEMJ-SECBINFHSA-N	199.250	0.413	0	50	ACAA	
CC(C)(C(=O)O)C1CNC1	216011290	CKADDBBZFSBVNZ-UHFFFAOYSA-N	143.186	0.317	0	50	ACAA	
COC(=O)c1c(C)cncc1N	238322143	SKLATCNQJODVHO-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	
CN1CCC(O[C@@H]2CCNC2)CC1	252532958	FOFLBPLTBITLGX-SNVBAGLBSA-N	184.283	0.459	0	50	ACAA	
CC1(C)C[C@@](O)([C@H](N)C2CC2)CO1	958528481	ULAPWGOHBOAVSS-SCZZXKLOSA-N	185.267	0.654	0	50	ACAA	
O=CN[C@@H](O)C(Cl)(Cl)Cl	1462728	ACZVWYLTJHGUCP-REOHCLBHSA-N	192.429	0.421	0	50	ACAA	in-man
CCCCC(C(=O)O)C(=O)O	1587590	MCRZWYDXIGCFKO-UHFFFAOYSA-N	160.169	0.962	0	50	ACAA	in-vitro
N[C@@H](CC(F)(F)F)C(=O)O	1607502	AQPCXCOPDSEKQT-REOHCLBHSA-N	157.091	0.351	0	50	ACAA	in-vitro
COC1=CC(=O)OC1	2149451	VOYDEHILKLSVNN-UHFFFAOYSA-N	114.100	0.074	0	50	ACAA	in-vitro
Cc1ccc(N(C)N)nn1	2510269	RBCPZANKVBUHCS-UHFFFAOYSA-N	138.174	0.095	0	50	ACAA	
F[n+]1ccccc1	2512257	UWDCUCCPBLHLTI-UHFFFAOYSA-N	98.100	0.707	0	50	ACAA	in-vitro
CC[C@H]1CO[C@@H](C)CN1	2650218	MNGOCGNQLBTUAX-BQBZGAKWSA-N	129.203	0.773	0	50	ACAA	in-vitro
CC1(C)COC(=S)N1	4085692	VIMMIOUDVZQBAK-UHFFFAOYSA-N	131.200	0.670	0	50	ACAA	in-vitro
CC1(C)[C@@H](C(N)=O)CC[C@]1(C)C(=O)O	5447401	NPCHNZVQOCCEIW-LHLIQPBNSA-N	199.250	0.999	0	50	ACAA	in-vitro
O=C(O)CCc1n[nH]c(=S)[nH]1	5454323	AYGIKKUNSIUPMN-UHFFFAOYSA-N	173.197	0.484	0	50	ACAA	
CCOC(=O)[C@@H]1CN(CC)CCC1=O	16010437	ZKACXIUSAAGGDH-MRVPVSSYSA-N	199.250	0.460	0	50	ACAA	
CNCC(C)(C)CO	19091434	ZCCHIQJONBEULF-UHFFFAOYSA-N	117.192	0.224	0	50	ACAA	in-vitro
Cc1nc([C@H]2CCCNC2)no1	19686230	RNZPWGXBWMZDBW-ZETCQYMHSA-N	167.212	0.845	0	50	ACAA	in-vitro
CCC12OCCN1CCO2	19877828	MAERDCGMHNPXAL-UHFFFAOYSA-N	143.186	0.413	0	50	ACAA	
NCCCN1Cc2ncccc2C1=O	40449774	VOWCJNATVIPVIV-UHFFFAOYSA-N	191.234	0.386	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCNCCC1=O	79017107	NUYVIGAOMRNWRB-SSDOTTSWSA-N	185.223	0.118	0	50	ACAA	in-vitro
O=C(O)c1ccc2ncc(=O)[nH]c2c1	91693034	LGEUOBVKRJATPX-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	
O[C@@H]1CNCCC[C@@H]1F	110915887	ITQAIPLTHRXFQD-NTSWFWBYSA-N	133.166	0.069	0	50	ACAA	
Cc1cc2[nH]c(=O)c3c(n2n1)CCC3	129035754	WWVHZOYLDXKORG-UHFFFAOYSA-N	189.218	0.820	0	50	ACAA	
C=CC(=O)N[C@@H]1CCO[C@H]1C	133450853	HYGSDGLUZFUHSI-NKWVEPMBSA-N	155.197	0.466	0	50	ACAA	
CC(=O)c1n[nH]c(=S)n1C	202976122	OALVQZQHXJGWQQ-UHFFFAOYSA-N	157.198	0.680	0	50	ACAA	
NOC(ON)c1ccccc1	257356860	KSXXYEGFFCMBMA-UHFFFAOYSA-N	154.169	0.466	0	50	ACAA	
COC(=O)[C@]1(OC(C)C)CCOC1	261320368	IDRMKCHOBMKVSJ-VIFPVBQESA-N	188.223	0.744	0	50	ACAA	
CCNC(=O)N[C@H]1CC[C@H](N)C1	307496300	GBWOPJKSQKMTRG-BQBZGAKWSA-N	171.244	0.185	0	50	ACAA	
C=CC(=O)N1CCOc2ncccc21	863970833	VRDMHMRBCBBDOP-UHFFFAOYSA-N	190.202	0.993	0	50	ACAA	
C=CC(=O)NC[C@@H]1CC(C)=NO1	952878655	CVFITHRGFYYILQ-ZETCQYMHSA-N	168.196	0.453	0	50	ACAA	
O=C(O)c1nccc2c1CNCC2	1775954724	BSBKVQPXQPVHQI-UHFFFAOYSA-N	178.191	0.426	0	50	ACAA	
CCn1cc(C(=O)O)cn1	356346	BXXOXFNLGLMZSO-UHFFFAOYSA-N	140.142	0.601	0	50	ACAA	in-vitro
NCCCN1CCCC1	1580145	VPBWZBGZWHDNKL-UHFFFAOYSA-N	128.219	0.431	0	50	ACAA	in-vitro
CC(C)(C)CN	1648992	XDIAMRVROCPPBK-UHFFFAOYSA-N	87.166	0.991	0	50	ACAA	in-vitro
CCOC(=O)Cn1ccc(N)n1	4298914	CPKKCNCVCRTEJX-UHFFFAOYSA-N	169.184	0.028	0	50	ACAA	in-vitro
CNc1cc(C(=O)O)ccn1	4384419	AEVQBYDPFDRIGG-UHFFFAOYSA-N	152.153	0.822	0	50	ACAA	in-vitro
CC(=O)Nc1ccc(=O)[nH]c1	6620422	LYVBXPADZXSYBK-UHFFFAOYSA-N	152.153	0.333	0	50	ACAA	
Cc1ccc(NN)nc1	6755403	PNVWNMCAGZBUNK-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
CCc1nnc(CN)o1	11585584	KOTDRRFYMZMLEK-UHFFFAOYSA-N	127.147	0.091	0	50	ACAA	in-vitro
Nc1ccc2c(C=O)n[nH]c2c1	14983607	BJMVTLDXBPHHBP-UHFFFAOYSA-N	161.164	0.958	0	50	ACAA	
CNC(=O)C1CCC(N)CC1	19408181	BAAXLXOXUTWMSB-UHFFFAOYSA-N	156.229	0.250	0	50	ACAA	in-vitro
C[P@](=O)(O)C1=CCNCC1	25720700	MFUKVPOVVKKLRQ-UHFFFAOYSA-N	161.141	0.764	0	50	ACAA	in-vitro
O=C1NCC2=C1CC=CC2	26055011	CFUSPEYXMLMVEE-UHFFFAOYSA-N	135.166	0.763	0	50	ACAA	
CC(C)[C@H](N)[C@@H](N)C(C)C	34079945	KQDYUNYMUMMKOL-YUMQZZPRSA-N	144.262	0.953	0	50	ACAA	
C[C@H]1OC(=O)CS1	34227257	KVSJPZXQQDSSIE-VKHMYHEASA-N	118.157	0.622	0	50	ACAA	
NS(=O)(=O)Cc1ccccc1F	35587987	KCCPXPGXYVBAAP-UHFFFAOYSA-N	189.211	0.614	0	50	ACAA	in-vitro
CN(C)C(=O)c1cc(N)ccc1O	42384365	IDCKXADBLINSNG-UHFFFAOYSA-N	180.207	0.676	0	50	ACAA	in-vitro
F[C@@H]1CNC[C@H]1F	51951731	PHFTVEADDMICLE-QWWZWVQMSA-N	107.103	0.266	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC=CC[C@H]1N	71495154	PIPIDLZHXZUHIZ-RNFRBKRXSA-N	155.197	0.453	0	50	ACAA	
O[C@@H]1[C@H]2C=C[C@H]1[C@H]1[C@H]2C=C[C@H]1O	104282205	FKBOWALOYJKNSP-IWSVPVBZSA-N	164.204	0.326	0	50	ACAA	
O=C(O)COC1CCC(=O)CC1	138581465	ADUPUYRUJYQKIS-UHFFFAOYSA-N	172.180	0.599	0	50	ACAA	
N[C@H]1CC[C@@H](C(F)(F)F)NC1	141180179	DTYKPJTZKOJUHO-WHFBIAKZSA-N	168.162	0.628	0	50	ACAA	
CC1(C)OBOC1(C)C	169743327	UCFSYHMCKWNKAH-UHFFFAOYSA-N	127.980	0.857	0	50	ACAA	in-vitro
O[C@@H]1[C@@H]2[C@H]3C[C@@H]1[C@H]1C[C@@H]3[C@@H](O)[C@H]21	254683407	SPKXYVYIEGWWOZ-DIFVBRHUSA-N	166.220	0.240	0	50	ACAA	
Cn1cc(-c2cnn(C)c2C=O)cn1	691955761	HOMUQADZLVYWFE-UHFFFAOYSA-N	190.206	0.633	0	50	ACAA	
Nc1nccc2c1cnc1ccnn12	1848442981	QQYSEAJKLPTEBQ-UHFFFAOYSA-N	185.190	0.860	0	50	ACAA	
OC[C@@]1(F)CNC[C@@H]1C1CC1	1857780152	OIEODOAQPDBNLD-SFYZADRCSA-N	159.204	0.316	0	50	ACAA	
COC(=O)c1cccc(NC(N)=O)c1	170854	CANIDQGAPAHUJM-UHFFFAOYSA-N	194.190	0.964	0	50	ACAA	in-vitro
C[C@@H](C(=O)O)[C@@H](C)C(=O)O	388421	KLZYRCVPDWTZLH-QWWZWVQMSA-N	146.142	0.428	0	50	ACAA	in-vitro
CCn1cnc2c(N)ncnc21	402896	MUIPLRMGAXZWSQ-UHFFFAOYSA-N	163.184	0.428	0	50	ACAA	in-vivo,metabolite
NC(=O)Nc1cccc(O)c1	407060	IPRCBIWIPMJXIK-UHFFFAOYSA-N	152.153	0.883	0	50	ACAA	
C[C@H]1COC[C@@H](C)N1	1646614	MDKHWJFKHDRFFZ-OLQVQODUSA-N	115.176	0.383	0	50	ACAA	in-vitro
Cc1oc(CO)cc1C(=O)O	8037211	CUGVJULTCGYVRR-UHFFFAOYSA-N	156.137	0.779	0	50	ACAA	in-vitro
Nc1c(C(=O)O)cnc2ccnn12	15021046	YUMBOSULVMIULD-UHFFFAOYSA-N	178.151	0.010	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2CNC[C@H]21	16697153	YPCQQZHIBTVQAB-HTQZYQBOSA-N	198.266	0.825	0	50	ACAA	in-vitro
C[C@H]1C[C@H](C)CN(CCN)C1	32445487	GQSWLZPKSPRYJI-IUCAKERBSA-N	156.273	0.923	0	50	ACAA	in-vitro
CNC(=O)CC[C@H]1CCCNC1	36757329	VEVZDWIASCMNCY-MRVPVSSYSA-N	170.256	0.512	0	50	ACAA	in-vitro
CC1(C)NCCN2C(=O)CS[C@@H]21	55152991	SZKGBSCQYWWPMO-SSDOTTSWSA-N	186.280	0.270	0	50	ACAA	
COC(=O)CCc1ccc(N)nc1	59861911	BTFGRXXCHIJMRQ-UHFFFAOYSA-N	180.207	0.769	0	50	ACAA	
CN1CCc2sc(C(=O)O)nc2C1	75852063	LCZNWXYYTKYUGV-UHFFFAOYSA-N	198.247	0.829	0	50	ACAA	
CC(C)(N)[C@H]1CCCO1	146340599	MWACBPJCVXUVAR-ZCFIWIBFSA-N	129.203	0.903	0	50	ACAA	
O[C@@H]1CCOC[C@H]1[C@H]1CCCN1	238854792	PKKMWSSDRQBNKG-DJLDLDEBSA-N	171.240	0.136	0	50	ACAA	in-vitro
CN1[C@H]2CCC[C@H]1CNCC2	250604544	KXBITJMADDUVDA-IUCAKERBSA-N	154.257	0.833	0	50	ACAA	
O[C@H]1CCN[C@@]12CCSC2	258145592	RONUWACGYCYREO-NKWVEPMBSA-N	159.254	0.216	0	50	ACAA	
CC(=O)NC[C@@H]1C[C@H](C)CCN1	306677840	ANWXFXAGTZSGAU-APPZFPTMSA-N	170.256	0.511	0	50	ACAA	
C=CC(=O)N1CC(c2nc(C)no2)C1	328599185	QKDUFPZUZFMRTK-UHFFFAOYSA-N	193.206	0.490	0	50	ACAA	
OC[C@@H]1C[C@H](F)CN1c1ccccn1	334322295	INAMXNXPNCUWJI-IUCAKERBSA-N	196.225	0.991	0	50	ACAA	
C[C@]1(C(F)F)CNCCO1	521399192	NTHFBJKSRHIHEB-ZCFIWIBFSA-N	151.156	0.630	0	50	ACAA	in-vitro
NC[C@@H]1C[C@@H]1CC(=O)O	1875290289	OAVJLYDBZUUIAK-UHNVWZDZSA-N	129.159	0.056	0	50	ACAA	
CN(C)C(=S)SCC(=O)O	262228	FYGUGMCPHDSCLF-UHFFFAOYSA-N	179.266	0.651	0	50	ACAA	
OCC(CO)c1ccccn1	333278	JGXRFQKRGPKWPP-UHFFFAOYSA-N	153.181	0.150	0	50	ACAA	
CCN(CC)CCC(=O)O	404359	DIOYEFVIHLBWJX-UHFFFAOYSA-N	145.202	0.803	0	50	ACAA	in-vitro
O=c1ccnc2sccn12	1610072	UEZROEGYRDHMRV-UHFFFAOYSA-N	152.178	0.756	0	50	ACAA	
CCCCOCCOCC(=O)O	2573130	MCORDGVZLPBVJB-UHFFFAOYSA-N	176.212	0.904	0	50	ACAA	in-vitro
Cc1ccc(=O)[nH]c1C	5116257	MIMWDGDLJCJLQS-UHFFFAOYSA-N	123.155	0.992	0	50	ACAA	in-vitro
CN(C)c1ccc(N)cn1	5698869	OBOSXEWFRARQPU-UHFFFAOYSA-N	137.186	0.730	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)[C@H]1COCCO1	12383400	RNUUDXKPUOWEGZ-NKWVEPMBSA-N	174.196	0.513	0	50	ACAA	
CN1CCN([C@H]2CCC[C@@H]2O)CC1	22936004	QKAMIGVRCHNECO-UWVGGRQHSA-N	184.283	0.147	0	50	ACAA	in-vitro
CN(C)C1(CN)CCCC1	32445536	OHQDEEKAUZTSQC-UHFFFAOYSA-N	142.246	0.820	0	50	ACAA	in-vitro
Cc1cc(OCCC(N)=O)ccc1N	34974157	IVZYUOMYGHRPSB-UHFFFAOYSA-N	194.234	0.831	0	50	ACAA	
c1cnc(N2CCOCC2)nc1	39394769	DUIMWXDLDBNUFD-UHFFFAOYSA-N	165.196	0.313	0	50	ACAA	
CC1(c2ccnc(NN)c2)OCCO1	39407671	QQIABWWKVFGZQN-UHFFFAOYSA-N	195.222	0.587	0	50	ACAA	
O=C(O)[C@H]1CCNC[C@H]1F	76577315	DUBNMTMXCUHCPU-CRCLSJGQSA-N	147.149	0.019	0	50	ACAA	
Cn1cncc1[Si](C)(C)C	195812225	LJACCJJLRUZKSZ-UHFFFAOYSA-N	154.289	0.965	0	50	ACAA	
Cn1ccnc1[C@@H]1NC(=O)C1(C)C	238850644	CGYLDXQRVBHUFT-LURJTMIESA-N	179.223	0.617	0	50	ACAA	
C=CC(=O)N[C@@H](C)[C@H](C)n1cncn1	390834751	WMCRWIAEMLISLV-YUMQZZPRSA-N	194.238	0.530	0	50	ACAA	
CC1=NC(=O)[C@@](C)(c2cccnc2)N1	601188612	DTUJAWNTRDJRIC-SNVBAGLBSA-N	189.218	0.845	0	50	ACAA	
CNC(=O)[C@H]1C[C@@H](C)Cc2c[nH]nc21	646578598	QWGPYNZCBVCNPL-XPUUQOCRSA-N	193.250	0.822	0	50	ACAA	
O=C1CCC2CCC(=O)N12	2037	IEZDOKQWPWZVQF-UHFFFAOYSA-N	139.154	0.298	0	50	ACAA	in-man
O=C1C=CC(=O)N1c1ccc(O)cc1	59646	BLLFPKZTBLMEFG-UHFFFAOYSA-N	189.170	0.822	0	50	ACAA	
O=c1[nH]c2ccc(F)cc2c(=O)o1	187888	UBKGOWGNYKVYEF-UHFFFAOYSA-N	181.122	0.620	0	50	ACAA	in-vitro
Cc1cc(N)cc(C(=O)O)c1O	803507	PYZAJVNHGMYHFW-UHFFFAOYSA-N	167.164	0.981	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCCN1O	4991390	SEWARTPIJFHCRP-YFKPBYRVSA-N	145.158	0.315	0	50	ACAA	
CCn1ccc(=O)c(O)c1C	5957020	LCWFIBYPSAWVLI-UHFFFAOYSA-N	153.181	0.882	0	50	ACAA	in-vitro
N[C@@H](CO)c1cccnc1	6662164	RTBSTLCUXKGLPI-ZETCQYMHSA-N	138.170	0.074	0	50	ACAA	in-vitro
CC[C@H](C(=O)O)n1cccn1	10473497	IEXRRMGTTDOMLK-ZCFIWIBFSA-N	154.169	0.919	0	50	ACAA	in-vitro
O=C1NCCc2cc(O)ccc21	14986062	TYNQFYSVGOMKOS-UHFFFAOYSA-N	163.176	0.678	0	50	ACAA	in-vitro
CNC1=NC(C(F)(F)F)=NO[C@@H]1C	70461108	JEAMWJXRFXGHEU-GSVOUGTGSA-N	195.144	0.899	0	50	ACAA	
CC12[C@H]3C=CC(C=C[C@@H]31)S2(=O)=O	101037193	ZSGOZKAWRKMKDJ-QXNPHUFVSA-N	182.244	0.914	0	50	ACAA	
CCOC(=O)C1CCN(C#N)CC1	168162291	LYDXZSKYVPUTGA-UHFFFAOYSA-N	182.223	0.743	0	50	ACAA	
CC(C)[C@H]1OC[C@H]1N	221550740	XLWOTGBMPXQMNS-PHDIDXHHSA-N	115.176	0.369	0	50	ACAA	
CC1(C)OCC[C@@H]1CO	238171425	BEYBWQCQEUCUJL-ZCFIWIBFSA-N	130.187	0.794	0	50	ACAA	
O[C@@H]1CNCC2(CCOCC2)C1	585139427	BLBJVWNGYKXKPE-QMMMGPOBSA-N	171.240	0.137	0	50	ACAA	
Nc1ncnc2c1CCC2	248748	KWLUCRCCWCBGDT-UHFFFAOYSA-N	135.170	0.548	0	50	ACAA	in-vitro
O=C1NCCN2CCCCC[C@@H]12	251439	CDOWWLAUOWFXOK-QMMMGPOBSA-N	168.240	0.361	0	50	ACAA	
NCc1nccs1	2584866	JOZSYOPADROCMP-UHFFFAOYSA-N	114.173	0.602	0	50	ACAA	in-vitro
Cc1nc(N)c2cn[nH]c2n1	4353371	BBEHITOHXPPLSS-UHFFFAOYSA-N	149.157	0.244	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1	4899688	CQYBNXGHMBNGCG-PRJMDXOYSA-N	169.224	0.992	0	50	ACAA	in-vitro
NCCc1cn2ccccc2n1	5175392	CSIVCTHRYRVJCI-UHFFFAOYSA-N	161.208	0.836	0	50	ACAA	biogenic,in-vitro
Cc1ncc2c(n1)CC[C@@H](N)C2	20281044	LAUKEOJVUNGGAN-MRVPVSSYSA-N	163.224	0.601	0	50	ACAA	in-vitro
Nc1ncnc2occc12	34016761	JPIPZNJBXFDXHH-UHFFFAOYSA-N	135.126	0.805	0	50	ACAA	
C[C@H]1C[C@H](O)CCO1	34179218	ZHPKAPJNEIKPGV-NTSWFWBYSA-N	116.160	0.546	0	50	ACAA	in-vitro
Nc1ccc(-c2nnn[nH]2)c(F)c1	40350592	QKLSISJWXCLYLL-UHFFFAOYSA-N	179.158	0.588	0	50	ACAA	
CC[C@H](C)c1nc2c(c(=O)[nH]1)CNC2	132270193	GSLGIGPJCZWJCL-LURJTMIESA-N	193.250	0.887	0	50	ACAA	
CN[C@H]1CCCCN(C)C1=O	143078301	WJNPOPAPCCXDLU-ZETCQYMHSA-N	156.229	0.217	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C[C@H]2C=C[C@H]1O2	143923812	OZONFNLDQRXRGI-FSDSQADBSA-N	154.165	0.503	0	50	ACAA	
Nc1nc2cncc(Cl)n2n1	146813602	XWZGFYCINZXWMN-UHFFFAOYSA-N	169.575	0.360	0	50	ACAA	in-vitro
COC(=O)C1CCC2(CC1)CC(=O)N2	1772715671	LGSYVXXAKAADQS-UHFFFAOYSA-N	197.234	0.608	0	50	ACAA	
CC[C@@H](C)[C@H](NC)C(=O)O	163149	KSPIYJQBLVDRRI-RITPCOANSA-N	145.202	0.705	0	50	ACAA	in-vitro
CCN1CCCC(=O)C1	388196	UDMMJJYIAHHNQA-UHFFFAOYSA-N	127.187	0.671	0	50	ACAA	in-vitro
C[C@H](O)C[C@H](C)O	388355	GTCCGKPBSJZVRZ-WHFBIAKZSA-N	104.149	0.138	0	50	ACAA	in-vitro
C[C@@H](N)C(=O)Nc1ccccc1	1733289	RUBYQYMLYZMHQR-SSDOTTSWSA-N	164.208	0.972	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC1(F)F	4290577	KMLMOVWSQPHQME-REOHCLBHSA-N	122.070	0.726	0	50	ACAA	in-vitro
COCCCNC(=O)[C@@H](N)C(C)C	11958301	VFRGDPRRJHDCQW-QMMMGPOBSA-N	188.271	0.122	0	50	ACAA	
Oc1cnc2ccnn2c1	18556028	HRTWUWCOINVHEU-UHFFFAOYSA-N	135.126	0.435	0	50	ACAA	in-vitro
C1CCC2(C1)CNCCO2	19090725	FTGUMOQCPJEKOR-UHFFFAOYSA-N	141.214	0.919	0	50	ACAA	in-vitro
Nc1ccc(-c2nnn[nH]2)cc1	19779350	KTPONJJKCBOJCQ-UHFFFAOYSA-N	161.168	0.449	0	50	ACAA	in-vitro
C[C@H](C(=O)O)c1ncccn1	26896026	YQMWOWKVXYJNFX-YFKPBYRVSA-N	152.153	0.665	0	50	ACAA	in-vitro
NC(=O)c1cccc(C=O)c1	29404628	AYYCJLDODRZCOB-UHFFFAOYSA-N	149.149	0.598	0	50	ACAA	in-vitro
Nc1nc(-c2ncccn2)ns1	29413273	LXRFQLGUGZGCJE-UHFFFAOYSA-N	179.208	0.577	0	50	ACAA	in-vitro
Cc1cnc(-c2nc(C)n[nH]2)cn1	36960782	JEVOKJIPDFHMFI-UHFFFAOYSA-N	175.195	0.879	0	50	ACAA	
NS(=O)(=O)c1ccc2cc[nH]c2c1	39054582	AFJYOUBTIAOUQI-UHFFFAOYSA-N	196.231	0.815	0	50	ACAA	in-vitro
Nc1ccc2[nH]c(=O)cnc2c1	45823575	GCTMBEAVSLUTAW-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	
CCc1cc(C=O)n[nH]1	49584990	YJDHAJGVDHPKGV-UHFFFAOYSA-N	124.143	0.785	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)CCSC	54954610	ARJXIGOIOGJAKR-ZCFIWIBFSA-N	177.269	0.630	0	50	ACAA	in-vitro,metabolite
O=C(O)[C@H]1C[C@@]12CCNC2	84238846	UQPSRHCDEVLDQQ-IYSWYEEDSA-N	141.170	0.071	0	50	ACAA	in-vitro
COC(=O)c1ccc2nccn2n1	95708214	MMNCMZRUTZBGOH-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	in-vitro
O=C1CCCCNCC1	146178248	ADHMWGUEFSNYCZ-UHFFFAOYSA-N	127.187	0.719	0	50	ACAA	
O=C1NCc2cccc(O)c2O1	213865467	HEDJCRMRVCKUSA-UHFFFAOYSA-N	165.148	0.994	0	50	ACAA	
Cn1c(N)nc2c1CCOC2	253183985	MUPDMFBZUPTAAN-UHFFFAOYSA-N	153.185	0.075	0	50	ACAA	
COCC1(COC)CC(N)C1	616569017	LBRBTZZLHZNIKP-UHFFFAOYSA-N	159.229	0.387	0	50	ACAA	
O=C(O)COc1cc(Cl)ncn1	958528749	UEFQISBPXNFIQL-UHFFFAOYSA-N	188.570	0.593	0	50	ACAA	
NC(=S)NCC1CC1	164179	BHJTYNJTDMRWOT-UHFFFAOYSA-N	130.216	0.230	0	50	ACAA	in-vitro
CN(C=O)c1ccccn1	388700	DIRVEOCOAHGVJV-UHFFFAOYSA-N	136.154	0.674	0	50	ACAA	in-vitro
COC(=O)c1ccccc1CN	1494942	RBTRYPAYLTVGDV-UHFFFAOYSA-N	165.192	0.932	0	50	ACAA	in-vitro
O=C(O)CCCCCO	1530347	IWHLYPDWHHPVAA-UHFFFAOYSA-N	132.159	0.624	0	50	ACAA	endogenous,in-man
CC(=O)O[C@H](C)C(C)=O	2169176	ZKPTYCJWRHHBOW-RXMQYKEDSA-N	130.143	0.527	0	50	ACAA	endogenous,in-man
NC(O)(C(F)(F)F)C(F)(F)F	4240334	KENSSLIXPGVLRV-UHFFFAOYSA-N	183.051	0.758	0	50	ACAA	in-vitro
C[C@H]1COC(=O)N1	6731714	VAJFEOKPKHIPEN-VKHMYHEASA-N	101.105	0.115	0	50	ACAA	in-vitro
COc1cn[nH]c1	13547525	NCFMDIJKEYGCRD-UHFFFAOYSA-N	98.105	0.418	0	50	ACAA	in-vitro
C=CSCCO	32152296	CJDXLHTYSXHWDC-UHFFFAOYSA-N	104.174	0.855	0	50	ACAA	
NS(=O)(=O)C(F)(F)C(F)(F)F	34428276	QDUKVMNUAQTMQW-UHFFFAOYSA-N	199.100	0.430	0	50	ACAA	in-vitro
NC(=O)c1cc(-c2ccco2)n[nH]1	40447802	AIGPEEXOIQEIKJ-UHFFFAOYSA-N	177.163	0.769	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(O)cc1F	59771602	QATPGVNDVDKTQH-UHFFFAOYSA-N	190.195	0.935	0	50	ACAA	
O=c1cc(O)nc2ccc(F)cn12	148286388	IJPUKUSYXQAGHU-UHFFFAOYSA-N	180.138	0.539	0	50	ACAA	
Cc1c[nH]c(CC(N)=O)c1C(=O)O	299805183	BSMKQANUPBCSAH-UHFFFAOYSA-N	182.179	0.049	0	50	ACAA	
CC[C@@H](NC(C)=O)c1nc(C)n[nH]1	306424773	CBRULPVKPAVXSD-SSDOTTSWSA-N	182.227	0.700	0	50	ACAA	
CO[C@H]1CN(C)[C@@](C)(CO)C1	536948706	LNMFOZBPICUCEW-HTQZYQBOSA-N	159.229	0.088	0	50	ACAA	
C[C@H](CO)Cn1cnc(N)c1	685951265	TULHEYBFAYXMNO-LURJTMIESA-N	155.201	0.094	0	50	ACAA	
N[C@@H](C1CC1)[C@]1(O)CCCOC1	958527498	ANRBLEWDJNUBDZ-IUCAKERBSA-N	171.240	0.265	0	50	ACAA	
O=C(O)C[C@@H]1CCC2(CNC2)CO1	1857782926	DEHJIVWWXGNSHW-ZETCQYMHSA-N	185.223	0.230	0	50	ACAA	
C[C@H]1CCOCO1	388133	INCCMBMMWVKEGJ-YFKPBYRVSA-N	102.133	0.769	0	50	ACAA	in-vitro
OC12CCC(O)(CC1)CC2	399241	BHSZKPHKWKSMKX-UHFFFAOYSA-N	142.198	0.816	0	50	ACAA	
c1cncnc1	895216	CZPWVGJYEJSRLH-UHFFFAOYSA-N	80.090	0.477	0	50	ACAA	endogenous,in-man
Cc1cccc(C(=O)O)[n+]1[O-]	1432274	WKUTWAZFIDHPGR-UHFFFAOYSA-N	153.137	0.327	0	50	ACAA	
O=C1Oc2ccccc2C1=O	1712109	UUISWLJHAJBRAA-UHFFFAOYSA-N	148.117	0.788	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CSCCC1=O	2035622	FXADJIANKOBZGT-LURJTMIESA-N	188.248	0.872	0	50	ACAA	in-vitro
CCSC[C@@H](O)CO	2140976	GILAQKILVGHFPX-YFKPBYRVSA-N	136.216	0.093	0	50	ACAA	
C[C@@H]1C(=O)NC(=O)C1(C)C	3861255	SUPYQTKKYLUOBW-SCSAIBSYSA-N	141.170	0.305	0	50	ACAA	
CC(C)[C@@H]1OCCN1CCO	5761451	DZARITHRMKPIQB-QMMMGPOBSA-N	159.229	0.293	0	50	ACAA	in-vitro
COC(=O)C(C)(C)CN	14007328	YAVPDSQCYSZORP-UHFFFAOYSA-N	131.175	0.144	0	50	ACAA	in-vitro
COC(=O)c1ncccc1C=O	35569840	PSXKRBGWRMVIPG-UHFFFAOYSA-N	165.148	0.681	0	50	ACAA	in-vitro
Cn1cc(C=O)sc1=O	45206617	FAHDLRVFIGNFFI-UHFFFAOYSA-N	143.167	0.259	0	50	ACAA	
NCCc1n[nH]c(-c2ccco2)n1	57218755	UVJHXOKZBHPQJQ-UHFFFAOYSA-N	178.195	0.566	0	50	ACAA	in-vitro
Cn1cnc(C=O)c1Cl	114723835	WVQIJHXXCYUAHY-UHFFFAOYSA-N	144.561	0.886	0	50	ACAA	
CCN1CCC(S(C)(=O)=O)CC1	148620446	RCPNPYXWMUVOHX-UHFFFAOYSA-N	191.296	0.515	0	50	ACAA	
Cc1cc(=O)[nH]cc1F	204043445	FTZFIWWLBDDFGF-UHFFFAOYSA-N	127.118	0.822	0	50	ACAA	
Fc1cnc(N2CCOCC2)nc1	253396276	DMGJOUCYVREUIE-UHFFFAOYSA-N	183.186	0.452	0	50	ACAA	
C1CN([C@@H]2[C@H]3CC[C@H]2NC3)CCO1	601012601	RURHYKMLWOEUIE-IVZWLZJFSA-N	182.267	0.069	0	50	ACAA	
CC[C@@H](N)[C@@]1(O)CCCN(C)CC1	958527962	JVCATNHWTZNECK-NXEZZACHSA-N	186.299	0.571	0	50	ACAA	
COCc1cnc(OC)c(C(=O)O)c1	1535644208	CMLLQZWTWJNHSM-UHFFFAOYSA-N	197.190	0.935	0	50	ACAA	
C[C@H]1CCC2(CNC2)CO1	1857782251	YMRXYHKEUKYQIA-ZETCQYMHSA-N	141.214	0.775	0	50	ACAA	
Nc1ccc(C(=O)O)cc1	920	ALYNCZNDIQEVRV-UHFFFAOYSA-N	137.138	0.967	0	50	ACAA	endogenous,world
c1cnc2nccc[n+]2c1	390799	AZOUBRBBWKBGFS-UHFFFAOYSA-N	132.146	0.215	0	50	ACAA	
CCOC(=O)c1ccc[n+](C)c1	401385	XJUXFKCRNPPJFA-UHFFFAOYSA-N	166.200	0.688	0	50	ACAA	
Nc1cscc1N	2170007	AGZYNVVJQAOVRP-UHFFFAOYSA-N	114.173	0.913	0	50	ACAA	in-vitro
NCCC(=O)Nc1ccccc1	2389509	JNWVYFVCBJPQTO-UHFFFAOYSA-N	164.208	0.974	0	50	ACAA	in-vitro
NCCOCC(F)(F)F	2510504	UJKUXHKKBUXJMN-UHFFFAOYSA-N	143.108	0.524	0	50	ACAA	in-vitro
Cc1nc(C)n(C[C@H](C)C(=O)O)n1	4502559	XQMOIKPHHLOTEA-YFKPBYRVSA-N	183.211	0.616	0	50	ACAA	in-vitro
Brc1nc[nH]n1	6119231	HHIZISRHAQPAMY-UHFFFAOYSA-N	147.963	0.567	0	50	ACAA	
CC(C)N	8220693	JJWLVOIRVHMVIS-UHFFFAOYSA-N	59.112	0.354	0	50	ACAA	in-man
Cc1cccc(-[n+]2cc(=O)o[nH]2)c1C	8320919	VUESKBGBXJGHSU-UHFFFAOYSA-O	191.210	0.861	0	50	ACAA	
CCOc1ccc(N)nn1	16677890	GMEONBANQFZLSE-UHFFFAOYSA-N	139.158	0.458	0	50	ACAA	in-vitro
CC(=O)N1CCC(CC(=O)O)CC1	19686082	SPNAWRHVQZEFHH-UHFFFAOYSA-N	185.223	0.720	0	50	ACAA	in-vitro
C[C@H]1CCCCN1C1CNC1	23094052	NIIXLZXTTXFBNJ-QMMMGPOBSA-N	154.257	0.833	0	50	ACAA	in-vitro
C1=CCOCC1	32152383	MUGSKSNNEORSJG-UHFFFAOYSA-N	84.118	0.963	0	50	ACAA	
COc1ccc(CO)c(OC)n1	43681907	XACFTRAAEZWJMN-UHFFFAOYSA-N	169.180	0.591	0	50	ACAA	in-vitro
CC(C)(C)O[C@H]1C[C@@H](O)[C@@H](O)CO1	95495855	URGDGXJAECEKCH-CSMHCCOUSA-N	190.239	0.270	0	50	ACAA	
N[C@H]1C[C@H](F)C1	100482988	APCSZMINSACNSQ-ZXZARUISSA-N	89.113	0.446	0	50	ACAA	
Cc1noc(CCNC(=O)C2CC2)n1	224382170	AXWPWZXQXSEPSK-UHFFFAOYSA-N	195.222	0.447	0	50	ACAA	
O=C(O)[C@H]1C[C@@H]2CC[C@H](C1)[C@@H]2O	257695817	LXMGOUHEZQBMEC-KVFPUHGPSA-N	170.208	0.868	0	50	ACAA	
CC(C)COC=O	1867146	AVMSWPWPYJVYKY-UHFFFAOYSA-N	102.133	0.815	0	50	ACAA	endogenous,in-man
CSCC[C@@H](N)CO	2043553	MIQJGZAEWQQAPN-RXMQYKEDSA-N	135.232	0.059	0	50	ACAA	in-vitro
CCCCC[C@H](O)[C@H](O)CO	2584453	QSQGNBGEHSFMAA-JGVFFNPUSA-N	162.229	0.281	0	50	ACAA	biogenic,in-vitro
CC(C)CN	4658586	KDSNLYIMUZNERS-UHFFFAOYSA-N	73.139	0.601	0	50	ACAA	endogenous,in-man
Cc1[nH]ncc1C(=O)O	8700060	HLYYXPDTFLUERX-UHFFFAOYSA-N	126.115	0.416	0	50	ACAA	in-vitro
COc1ccc2c(c1)CCNC2=O	14986064	WLQWIZAWNPYMBR-UHFFFAOYSA-N	177.203	0.981	0	50	ACAA	in-vitro
CC[C@H](CN)N(C)C	23066197	QYMUENUCKRLOTB-ZCFIWIBFSA-N	116.208	0.285	0	50	ACAA	in-vitro
CCC12COCN1COC2	25695819	ZRCMGIXRGFOXNT-UHFFFAOYSA-N	143.186	0.413	0	50	ACAA	
CC(C)[C@H](CN)C(=O)O	34743468	UUQYMNPVPQLPID-YFKPBYRVSA-N	131.175	0.302	0	50	ACAA	in-vitro
Cc1ccnc2[nH]c(=O)[nH]c12	39050227	OPDZDXBVPWMSKU-UHFFFAOYSA-N	149.153	0.560	0	50	ACAA	
COC(=O)C1=CCCN(C)C1	52541469	HJJPJSXJAXAIPN-UHFFFAOYSA-N	155.197	0.421	0	50	ACAA	endogenous,in-man
CCOC(=O)Cc1ccc(O)cn1	95630125	IYVKIIBOBRYNGK-UHFFFAOYSA-N	181.191	0.893	0	50	ACAA	in-vitro
Cn1ncc2c(C(=O)O)ncnc21	95742647	PZXHTCLSLSBBIU-UHFFFAOYSA-N	178.151	0.062	0	50	ACAA	in-vitro
O=C1N[C@H]2CC[C@H]1C2	100395248	UIVLZOWDXYXITH-WHFBIAKZSA-N	111.144	0.285	0	50	ACAA	in-vitro
C=CN1C[C@H](C)OC1=O	114273619	HXFNRRNDWNSKFM-YFKPBYRVSA-N	127.143	0.971	0	50	ACAA	
CCOC(=O)C[C@H]1CCCCC(=O)N1	137584553	FEVCYLDALOQTBR-MRVPVSSYSA-N	199.250	0.998	0	50	ACAA	in-vitro
COC(=O)C(=CC1CC1)C(=O)OC	148441535	DLJFXICLEBEWEU-UHFFFAOYSA-N	184.191	0.669	0	50	ACAA	
C[C@@H]1C[C@@H]2CNC[C@@H]21	200214361	QDGXELOERUPVID-FSDSQADBSA-N	111.188	0.862	0	50	ACAA	
CCC[C@]1(C(=O)NC)CCCN1	233384905	PCCMNBLJSGJBAK-SECBINFHSA-N	170.256	0.655	0	50	ACAA	
O=c1ccc(OC(F)F)c[nH]1	238526201	VRWFXRMPZMWPKH-UHFFFAOYSA-N	161.107	0.976	0	50	ACAA	
O=C1O[C@@H]2C=C[C@H](O)[C@@H]3CC=C[C@H]1[C@@H]23	248011060	VTDYBGTVRNKWAL-WLRJLXCNSA-N	192.214	0.651	0	50	ACAA	
O=C1O[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@@H]3CO	257357695	PLQZGYNJIGZRKY-FMDGEEDCSA-N	168.192	0.176	0	50	ACAA	
C[C@@H]1C[C@H](N)CN1CCF	306739680	AYRPKQAWJCEUPB-RQJHMYQMSA-N	146.209	0.377	0	50	ACAA	
C[C@H](C(=O)NCc1cnon1)C1CC1	1615587411	YWCCZYZXSIGGFS-LURJTMIESA-N	195.222	0.732	0	50	ACAA	
N[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)[C@]31C(=O)O	1857781069	JAHACIXNYQSMGB-AJDRIWCOSA-N	167.208	0.444	0	50	ACAA	
CC12CC(C1)[C@H](N)CO2	1875388909	VGXUJPLZZFLGKF-YURFNIAASA-N	127.187	0.513	0	50	ACAA	
CCc1nc(N)nc(OC)n1	1845790	NZQFOCIYDGJNSF-UHFFFAOYSA-N	154.173	0.025	0	50	ACAA	
C[C@H]1CCNC(=N)C1	1891070	GGDLOMFAKKVDPT-YFKPBYRVSA-N	112.176	0.983	0	50	ACAA	in-vivo
CCCn1cnnc1CN	19090036	ATLOZABIEKOERI-UHFFFAOYSA-N	140.190	0.147	0	50	ACAA	
COC[C@@H](N)c1ccccn1	19091483	CRAPMNZDZNLZGR-SSDOTTSWSA-N	152.197	0.728	0	50	ACAA	in-vitro
CC[S@](=O)CCC(=O)O	19092432	JINZVIZTKIBBOB-SECBINFHSA-N	150.199	0.230	0	50	ACAA	in-vitro
CN1CCC[C@H](O)CC1	21298466	GLXOHWLGZMRLRM-ZETCQYMHSA-N	129.203	0.463	0	50	ACAA	in-vitro
CC(C)[C@@H](O)[C@@H](C)O	32219575	RNKURRDNOYXATR-PHDIDXHHSA-N	118.176	0.384	0	50	ACAA	
Oc1n[nH]c(=S)[nH]1	36532694	ZPDYXWCBXQWHAI-UHFFFAOYSA-N	117.133	0.173	0	50	ACAA	in-vitro
COC(=O)c1cc(N)c(O)c(OC)c1	40545118	VISBFCKPNAZKDH-UHFFFAOYSA-N	197.190	0.770	0	50	ACAA	
CCC1(C(N)=O)CCNCC1	62847839	ZFMKOWHRORJORT-UHFFFAOYSA-N	156.229	0.252	0	50	ACAA	
COc1cc(N)cc(C(N)=O)c1	83141990	NWXUCGZBWXHSRB-UHFFFAOYSA-N	166.180	0.376	0	50	ACAA	
Cc1cccn2c(=O)cc(O)nc12	95351785	KZDHTEHBHTWMIC-UHFFFAOYSA-N	176.175	0.709	0	50	ACAA	in-vitro
COC(=O)Cc1ccnnc1	95708160	KVEYLMIGFBBEHX-UHFFFAOYSA-N	152.153	0.192	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)O[C@H]1C(=O)O	216711888	ITNAUSJWXSLGGE-KVQBGUIXSA-N	144.170	0.885	0	50	ACAA	in-vitro
COCc1cc2c(N)ncnn2c1	218049972	KSSDFXYGROOKDU-UHFFFAOYSA-N	178.195	0.458	0	50	ACAA	
CCNNc1ccc(C(N)=O)nc1	536954612	RJFVANYGOLZYRR-UHFFFAOYSA-N	180.211	0.117	0	50	ACAA	
Cn1cc(C(F)(F)F)nc1N	575476619	OHMMASVCQMKQNO-UHFFFAOYSA-N	165.118	1.021	0	50	ACAA	
OC[C@@]12CCCN1C[C@H](F)C2	584620176	QAJRFPVPHUYVFE-SFYZADRCSA-N	159.204	0.555	0	50	ACAA	
C=CC(=O)N[C@@H]1CCc2n[nH]cc2C1	585086917	RNECCNQFNFBCDY-MRVPVSSYSA-N	191.234	0.569	0	50	ACAA	
CC(C)[C@@H](N)[C@]1(O)CCCOCC1	958527509	AXGCFMYUXLXQNA-ZJUUUORDSA-N	187.283	0.901	0	50	ACAA	
Cc1cnc(N)nc1C	1641283	IELZPOFKHRZRGS-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
CC(=O)CCC(C)=O	1683671	OJVAMHKKJGICOG-UHFFFAOYSA-N	114.144	0.945	0	50	ACAA	in-vitro
NCCCC[C@H](CN)CCCN	2009454	HMJBXEZHJUYJQY-VIFPVBQESA-N	173.304	0.429	0	50	ACAA	in-vitro
Cc1cnn(CCC(=O)O)c1	2507800	YKUGTKGRFAGQNQ-UHFFFAOYSA-N	154.169	0.666	0	50	ACAA	in-vitro
CCn1c(=O)[nH][nH]c1=S	6916554	DKTYXICXRGSHFV-UHFFFAOYSA-N	145.187	0.254	0	50	ACAA	in-vitro
Oc1ccc2c(c1)CNCCN2	12650555	JQYCOQDSDCFYKU-UHFFFAOYSA-N	164.208	0.907	0	50	ACAA	in-vitro
Cc1nc(C(=O)O)c(C(=O)O)[nH]1	15886568	DCYCQZSHGUXYGP-UHFFFAOYSA-N	170.124	0.115	0	50	ACAA	in-vitro
Cc1onc(O)c1C	16974812	KIJKSVJGPLKILI-UHFFFAOYSA-N	113.116	0.997	0	50	ACAA	in-vitro
CNC(=O)c1ccc(N)c(C)c1	19092729	NXJKKMUCCPHXMG-UHFFFAOYSA-N	164.208	0.937	0	50	ACAA	in-vitro
CC1(C)CNC(C)(C)CN1	19366422	QOBFZPNAUHORDW-UHFFFAOYSA-N	142.246	0.736	0	50	ACAA	
Nc1ccc(N)c(CCO)c1	21985904	KWSVXCAQFTWTEF-UHFFFAOYSA-N	152.197	0.386	0	50	ACAA	in-vitro
CN(C[C@@H]1CCCO1)C1CCNCC1	32919235	DOBMVARRMXTNME-NSHDSACASA-N	198.310	0.849	0	50	ACAA	
CCc1nccn1CCN	34925781	BOANVMYDGKUJAC-UHFFFAOYSA-N	139.202	0.404	0	50	ACAA	in-vitro
CN1C[C@]2(CCCNCC2)OC1=O	67425257	JRXNPMMTBWQQMF-SECBINFHSA-N	184.239	0.581	0	50	ACAA	in-vitro
C1CC2(CC2)CN1	72266802	HOXWESKAHYABGO-UHFFFAOYSA-N	97.161	0.760	0	50	ACAA	in-vitro
CC1(O)CC(CN)C1	95743300	ZKOTWCOHRWHNHA-UHFFFAOYSA-N	115.176	0.106	0	50	ACAA	
C[C@@H](C(=O)O)n1ncnc1Cl	223250056	DAKQYJMZZGXOCY-VKHMYHEASA-N	175.575	0.577	0	50	ACAA	
CC(C)(C)[C@@H]1NC(=O)CC[C@H]1N	225473327	UYXSBBSVXALBRA-HTRCEHHLSA-N	170.256	0.638	0	50	ACAA	
C[C@@H](CO)[C@@H](C)N(C)C	228752085	GWELZUUMALVQSO-NKWVEPMBSA-N	131.219	0.565	0	50	ACAA	
C1CCC(N2CC3(CNC3)C2)C1	238059083	NYIIPELTELIQQW-UHFFFAOYSA-N	166.268	0.834	0	50	ACAA	
C1C[C@H](NC2CSC2)CO1	259882054	YLNAGPCOOJWNON-LURJTMIESA-N	159.254	0.480	0	50	ACAA	
Cc1noc(C[C@@]2(O)CCCNC2)n1	306745309	AMHPOXZICNVRTN-VIFPVBQESA-N	197.238	0.035	0	50	ACAA	
CC1(C)C[C@@](O)(CC(=O)O)CO1	306892706	XNTQMZNZISFXTH-QMMMGPOBSA-N	174.196	0.391	0	50	ACAA	
OCC[C@@H]1[C@@H]2CC[C@H]1CNC2	306897658	UONHPPLJQTYSIA-AYMMMOKOSA-N	155.241	0.614	0	50	ACAA	
C=CC(=O)N[C@@H]1CCOC[C@H]1OC	307382957	IEECGXMPLHGUCF-HTQZYQBOSA-N	185.223	0.093	0	50	ACAA	
CC(C)CC(=O)N1CCC(=O)N1	675070357	UWVXJAHSRBXRQQ-UHFFFAOYSA-N	170.212	0.296	0	50	ACAA	
C=CC(=O)N1C[C@H]2COC[C@]2(C)C1	863970628	PHIGQXNCTGZFOG-WPRPVWTQSA-N	181.235	0.667	0	50	ACAA	
Cc1nnc2n1CC[C@@]2(C)C(=O)O	1775955590	IQWLWCBHLFEZTN-MRVPVSSYSA-N	181.195	0.333	0	50	ACAA	
CCOC(=O)c1cc(C)n(C)n1	124185	OJPXVXXMBWKEAT-UHFFFAOYSA-N	168.196	0.905	0	50	ACAA	in-vitro
CCOc1nccc(N)n1	330953	PAILBNDUFZARQN-UHFFFAOYSA-N	139.158	0.458	0	50	ACAA	in-vitro
O=c1[nH]c2cc(F)c(F)cc2[nH]c1=O	340485	KFUMSIBOUBHLIJ-UHFFFAOYSA-N	198.128	0.495	0	50	ACAA	
O=CNc1ccccn1	388697	NOCSAAHHSOQRCI-UHFFFAOYSA-N	122.127	0.650	0	50	ACAA	
CC(C)[C@H](O)C(=O)O	389853	NGEWQZIDQIYUNV-BYPYZUCNSA-N	118.132	0.088	0	50	ACAA	endogenous,in-man
COC(=O)CCN(C)C	407086	VSFJOMFYABROHQ-UHFFFAOYSA-N	131.175	0.111	0	50	ACAA	
C[C@H](O)C1CCNCC1	1584638	NDJKRLGXVKYIGQ-LURJTMIESA-N	129.203	0.367	0	50	ACAA	in-vitro
CN1C(=O)NC(=O)[C@@H]1c1ccccc1	1683799	BQOZLHCBLCBXOD-QMMMGPOBSA-N	190.202	0.909	0	50	ACAA	
Cc1nn(C)c(C)c1S(=O)(=O)O	2475159	PPZFWLBZGQWMEP-UHFFFAOYSA-N	190.224	0.284	0	50	ACAA	in-vitro
CC(C)CCN	4658584	BMFVGAAISNGQNM-UHFFFAOYSA-N	87.166	0.991	0	50	ACAA	endogenous,in-man
COc1cncc(C=O)c1	6643312	YOVIXSRXKCZJRN-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
CCOC(=O)c1ccnn1C	12396465	UONYZXPIJGYYJC-UHFFFAOYSA-N	154.169	0.597	0	50	ACAA	
Nc1cccc2c1CNC2	34368316	JVJUKIGIRZNFFY-UHFFFAOYSA-N	134.182	0.872	0	50	ACAA	in-vitro
Cc1cnc(C)c(C(=O)O)n1	39057604	BKKOBNUFBYAVQN-UHFFFAOYSA-N	152.153	0.792	0	50	ACAA	in-vitro
CC(=O)OC1CCN(C(C)=O)CC1	39125956	LEWUBPMRVABOOC-UHFFFAOYSA-N	185.223	0.560	0	50	ACAA	
COc1cc(O)ccn1	40176280	LRNDOTVCAIEGPH-UHFFFAOYSA-N	125.127	0.796	0	50	ACAA	in-vitro
Cn1cc(-n2cnc(C(=O)O)c2)cn1	86782056	AGHLHVFZFUTGSU-UHFFFAOYSA-N	192.178	0.304	0	50	ACAA	
COC(=O)c1cc2n(n1)CCC2	147865709	CRHQFARYCSJPQS-UHFFFAOYSA-N	166.180	0.616	0	50	ACAA	
CCn1nccc1[C@H]1C[C@@H]1N	164927916	LZXPKHQPUUDFPH-BQBZGAKWSA-N	151.213	0.718	0	50	ACAA	
CNc1ncc(C(=O)OC)cn1	209791989	SUOUYCBRRBJSHQ-UHFFFAOYSA-N	167.168	0.305	0	50	ACAA	
O[C@@H]1C[C@H]2CC[C@H]1CN2	242750562	ZTHBOFLPBKHZSP-RRKCRQDMSA-N	127.187	0.119	0	50	ACAA	
OC[C@H]1NCCC[C@H]1C(F)(F)F	261506870	BUZAVNCLKBQJAT-PHDIDXHHSA-N	183.173	0.909	0	50	ACAA	
CC(C)(O)C1=CCCS1(=O)=O	670419311	GKWIEIKUBUIJCB-UHFFFAOYSA-N	176.237	0.460	0	50	ACAA	
C=CC(=O)N(C)[C@H]1CCOC[C@@H]1OC	1335287093	JFFUJIDVZYYLLT-IUCAKERBSA-N	199.250	0.435	0	50	ACAA	
O=C(O)[C@@]12CC=CCN1CCC2	1536219802	DSKLQNSOWRTDJM-VIFPVBQESA-N	167.208	0.866	0	50	ACAA	
CO[C@]1(c2nccn2C)CCNC1	1536219814	IEHKJBBQUISTEE-SECBINFHSA-N	181.239	0.255	0	50	ACAA	
NC[C@]1(O)C[C@@H]2CCC[C@H]21	1857781240	AEWOUCMDCGXWBW-XLPZGREQSA-N	141.214	0.496	0	50	ACAA	
COC(=O)C[C@H]1CN[C@@H](C)C1	2325886402	WBGOCSNIMFMTNP-BQBZGAKWSA-N	157.213	0.548	0	50	ACAA	
CC(=O)Nc1cc(C)on1	152876	CUYZUESBPHQWRI-UHFFFAOYSA-N	140.142	0.941	0	50	ACAA	in-vitro
O=Cc1ccc[nH]1	1069171	ZSKGQVFRTSEPJT-UHFFFAOYSA-N	95.101	0.827	0	50	ACAA	endogenous,in-man
CCCSc1nnc(O)[nH]c1=O	1800201	ODAMHWJMWNWCHG-UHFFFAOYSA-N	187.224	0.373	0	50	ACAA	
O=Cc1ccc(O)c(CO)c1	2003357	SCXZNYRQOPBUTM-UHFFFAOYSA-N	152.149	0.697	0	50	ACAA	in-vitro
Nc1nc[nH]c(=S)n1	2566991	VBWWCYYBZFKCEX-UHFFFAOYSA-N	128.160	0.116	0	50	ACAA	in-vitro
CCOC(=O)[C@H](CC(C)=O)C(C)=O	3125966	WANUOLLLVOSMFL-MRVPVSSYSA-N	186.207	0.734	0	50	ACAA	in-vitro
COC(=O)c1noc(C)c1C(C)=O	4284675	PSCGIMFQGZJVFT-UHFFFAOYSA-N	183.163	0.972	0	50	ACAA	in-vitro
C[C@@H](O)Cc1nnc(S)n1C	5881295	PWHTUWSGRQLQQZ-SCSAIBSYSA-N	173.241	0.027	0	50	ACAA	
NC[C@H]1CC(=O)N(C2CCCC2)C1	12343483	ZOLCWNZDFIUXHL-MRVPVSSYSA-N	182.267	0.736	0	50	ACAA	
CCN1CCCS1(=O)=O	38536999	OPDWKYYREJZWQH-UHFFFAOYSA-N	149.215	0.042	0	50	ACAA	in-vitro
COc1ncc(CO)s1	39134479	MDLDKUOTEDTEFY-UHFFFAOYSA-N	145.183	0.644	0	50	ACAA	
O[C@]1(C(F)(F)F)CCNC1	57218891	PLQLGPQFZLVKTF-SCSAIBSYSA-N	155.119	0.273	0	50	ACAA	in-vitro
COC(C)(C)CCN	62498394	CLOYVCHXXWLKSL-UHFFFAOYSA-N	117.192	0.760	0	50	ACAA	in-vitro
CCNC(=O)c1ccc(N)cn1	83963016	YSWLQMVAVWGBGA-UHFFFAOYSA-N	165.196	0.414	0	50	ACAA	in-vitro
CC(C)(Cl)C[C@@H](N)C(=O)O	114876700	CJBIBWYCBRWSOC-SCSAIBSYSA-N	165.620	0.806	0	50	ACAA	in-vitro
CN(C)[C@@H]1CC[C@H]2CNC[C@@H]21	204284821	DNBZMSWRBIYIPY-XHNCKOQMSA-N	154.257	0.546	0	50	ACAA	
Nc1ccc(N2CCCC2=O)nc1	213472060	XHTAHSGYOMWHKX-UHFFFAOYSA-N	177.207	0.791	0	50	ACAA	
O[C@@H]1CCC[C@@H]1[C@H]1CCCN1	238857091	YBUHNJVCTFHMMI-IWSPIJDZSA-N	155.241	0.899	0	50	ACAA	
O=C1CO[C@H](C2CCC2)CN1	258116089	CJGGIWCEBHNNPF-ZETCQYMHSA-N	155.197	0.302	0	50	ACAA	
O=S1(=O)CCNCCC12CCC2	306524209	XSNJHANIIPGHGB-UHFFFAOYSA-N	189.280	0.317	0	50	ACAA	
C[C@@H]1CNCc2c[nH]nc21	536952178	NPCBJDDNIUMQRJ-RXMQYKEDSA-N	137.186	0.616	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@@H]2[C@H](N)C[C@H]2C1	675070482	ZOGXLRQFAOGUOU-OOJXKGFFSA-N	169.224	0.533	0	50	ACAA	
C[C@@H](F)CN[C@@H](C(=O)O)C1CC1	2325763468	YFKOVTCACOCBHU-IYSWYEEDSA-N	175.203	0.797	0	50	ACAA	
COC(=O)c1ccncc1N	1403568	XLQIGLBALJNHKR-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	
O=c1[nH]cnc2ccc(O)cc12	2547010	QJRNXXLTDWMENM-UHFFFAOYSA-N	162.148	0.629	0	50	ACAA	
N=C(N)N1Cc2ccccc2[C@@H](O)C1	2558198	AKFURXZANOMQBD-VIFPVBQESA-N	191.234	0.429	0	50	ACAA	endogenous,in-man
CCOC(=O)C[C@H]1CCCNC1	4270068	RJFIWCWTENIBKC-MRVPVSSYSA-N	171.240	0.939	0	50	ACAA	in-vitro
COc1cncc(OC)n1	5362032	FCLZSYLOQPRJMS-UHFFFAOYSA-N	140.142	0.494	0	50	ACAA	in-vitro
OCCNC[C@@H](O)c1ccccc1	6116199	LHUDRSNXNPORPA-SNVBAGLBSA-N	181.235	0.302	0	50	ACAA	in-vitro
O=c1cc(F)cc[nH]1	14982909	XSRUCRGHYLPMHK-UHFFFAOYSA-N	113.091	0.514	0	50	ACAA	in-vitro
C[C@]1(C2CC2)CNC(=O)C1	19091862	LMLVESYDNQZAGG-MRVPVSSYSA-N	139.198	0.923	0	50	ACAA	in-vitro
CC(C)C(=O)N1CCC[C@@H](N)C1	19093069	TVKJZIJEHHMBTL-MRVPVSSYSA-N	170.256	0.592	0	50	ACAA	in-vitro
CC(C)CCNCCN	19732709	DJOJMRGVQZGIJZ-UHFFFAOYSA-N	130.235	0.581	0	50	ACAA	
C1CN(C2CCOCC2)CCN1	20160735	GWNSHRCBWQEQPK-UHFFFAOYSA-N	170.256	0.071	0	50	ACAA	in-vitro
CCO[C@@H](C)CNC	21953262	KJTUSBFXQJSKIW-LURJTMIESA-N	117.192	0.631	0	50	ACAA	in-vitro
C1Cc2n[nH]c(C3CC3)c2CN1	21953421	QFSDVWUHQCGZAF-UHFFFAOYSA-N	163.224	0.933	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@@H](N)C1	39083142	MLVGJFMHFIQWQZ-NTSWFWBYSA-N	143.186	0.287	0	50	ACAA	in-vitro
O=C1CC2(CCCC2)N1	39167976	GNDKIPVAKILSBS-UHFFFAOYSA-N	125.171	0.819	0	50	ACAA	
Nc1cc(Cl)nc2ccnn12	59684239	KFGHMVDZIWJNFJ-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
CNC(=O)NCC[C@H]1CCCN1C	213418063	CFIQSNSIYADIPR-MRVPVSSYSA-N	185.271	0.400	0	50	ACAA	
NCC12COC(C1)C2	215572234	NVHRHGWRVNFFIB-UHFFFAOYSA-N	113.160	0.124	0	50	ACAA	
O=C1[C@@H]2C[C@@H]2C2(OCCO2)[C@@H]2C[C@@H]12	216420393	BXEPXNJZQDKLGV-XUTVFYLZSA-N	180.203	0.584	0	50	ACAA	
NCC1(n2cccn2)CC1	219168454	NLEXTUFIAGLMSF-UHFFFAOYSA-N	137.186	0.331	0	50	ACAA	
CN1CC[C@H](O)[C@H]2CCC[C@H]21	245256790	SYOFKZCZCYMACF-YIZRAAEISA-N	155.241	0.852	0	50	ACAA	
O[C@@H]1CCN(C[C@H]2CCCCN2)C1	247720654	AHKKARMWNUMUMD-NXEZZACHSA-N	184.283	0.195	0	50	ACAA	in-vitro
O[C@H]1C[C@@H](OCC(F)F)C1	521399259	QGRVCVIIDDBWFD-SYDPRGILSA-N	152.140	0.791	0	50	ACAA	
COC(=O)[C@@]12CCC[C@@](CN)(C1)OC2	1772716988	KRBXCDOLCCZTAN-UWVGGRQHSA-N	199.250	0.448	0	50	ACAA	
CCC[C@H](N)CO	403944	ULAXUFGARZZKTK-YFKPBYRVSA-N	103.165	0.106	0	50	ACAA	in-vitro
Cc1ncc2c(c1O)C(=O)OC2	895443	HHPDVQLBYQFYFA-UHFFFAOYSA-N	165.148	0.766	0	50	ACAA	endogenous,in-man
O=C(O)CCCN1CCOCC1	5190784	PNHMBKXVXNJADT-UHFFFAOYSA-N	173.212	0.183	0	50	ACAA	in-vitro
Cn1ncnc1C(=O)C1CC1	19091730	LRDUGCRNSYHVGW-UHFFFAOYSA-N	151.169	0.408	0	50	ACAA	in-vitro
CCOC(=O)C[C@@H](N)C(F)(F)F	19594779	KGUOZZWGWBBRRF-SCSAIBSYSA-N	185.145	0.829	0	50	ACAA	in-vitro
CC1(C(=O)O)COC1	32915134	PMPZEEUNGQSAIQ-UHFFFAOYSA-N	116.116	0.108	0	50	ACAA	in-vitro
O=C1CO[C@@H](c2ccccc2)CN1	39220738	RTQVWPLQBMKYGK-SECBINFHSA-N	177.203	0.874	0	50	ACAA	in-vitro
O=C(O)CCN1CCC1	78749513	UCKKIMVYGSUKJT-UHFFFAOYSA-N	129.159	0.167	0	50	ACAA	
FC1(F)CN(C2CCNCC2)C1	85210283	NMSGIIPUOLDNTO-UHFFFAOYSA-N	176.210	0.689	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C[C@H]1C#N	141861089	BQUCYKMMQHQPOA-CRCLSJGQSA-N	125.127	0.319	0	50	ACAA	
CCOC(=O)c1cnn2c1NCC2	168992761	QQRZIZCYKJXHFM-UHFFFAOYSA-N	181.195	0.485	0	50	ACAA	
Cc1csc(CNC(=O)C(=O)O)c1	306671458	YWYPDLLSMPIWGK-UHFFFAOYSA-N	199.231	0.757	0	50	ACAA	
NC[C@H](O)C1(Cl)CC1	575454665	WNRFRLVULAAGCJ-BYPYZUCNSA-N	135.594	0.077	0	50	ACAA	
O[C@H]1CC2(CCCC2)NC[C@H]1O	1775955793	YSULVJBVYBBLJI-JGVFFNPUSA-N	171.240	0.014	0	50	ACAA	
C1CN2[C@@H](C3CC3)COC[C@H]2CN1	1800416014	HSTFXAFHIMSVGL-NXEZZACHSA-N	182.267	0.069	0	50	ACAA	
c1ccc(-n2cnnn2)cc1	332210	IYPXPGSELZFFMI-UHFFFAOYSA-N	146.153	0.662	0	50	ACAA	in-vitro
C[C@H](O)c1ccc[n+]([O-])c1	336975	BKEWBKVKOXHXOQ-LURJTMIESA-N	139.154	0.373	0	50	ACAA	
COc1ncc(F)c(OC)n1	1701270	UVMHPMWNQRWMCB-UHFFFAOYSA-N	158.132	0.633	0	50	ACAA	in-vitro
CC[C@@H](N)[C@H]1CCCCNC1=O	3683991	CNVMPJJEJBSDPB-HTQZYQBOSA-N	170.256	0.640	0	50	ACAA	
C/C(=C\C(=O)O)C(=O)O	4501410	HNEGQIOMVPPMNR-NSCUHMNNSA-N	130.099	0.102	0	50	ACAA	endogenous,in-man
COc1ccc(N)nc1	14982095	XJKJHILCYUUVSJ-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
Cn1cccc1CCN	20520741	ITFDYXKCBZEBDG-UHFFFAOYSA-N	124.187	0.526	0	50	ACAA	in-vitro
c1cn(C2CCNCC2)cn1	21298052	WVBVSEUWCRPAPY-UHFFFAOYSA-N	151.213	0.808	0	50	ACAA	in-vitro
Nc1cc(F)[nH]c(=O)c1	27092921	JXVOJRFIZVMYKD-UHFFFAOYSA-N	128.106	0.096	0	50	ACAA	in-vitro
COC(=O)c1cnc(N)nc1C1CC1	38537271	XSRJDSXUFMSTPQ-UHFFFAOYSA-N	193.206	0.723	0	50	ACAA	in-vitro
CC(C)C(=O)NC(C)(C)C(=O)O	39135819	ADDMVRJIQGPVTE-UHFFFAOYSA-N	173.212	0.622	0	50	ACAA	in-vitro
COc1nnc(C)s1	39302471	GHMYWMDTOIYYMT-UHFFFAOYSA-N	130.172	0.855	0	50	ACAA	in-vitro
Cc1ccc(CN)nn1	44682204	VEVZZZIAWSOTML-UHFFFAOYSA-N	123.159	0.244	0	50	ACAA	in-vitro
COC(=O)CCc1cc(F)cnc1N	66054217	YKQARTJZEXCQLQ-UHFFFAOYSA-N	198.197	0.909	0	50	ACAA	in-vitro
CCCc1nnc(O)o1	66324385	VNOBKMZJKWBFLD-UHFFFAOYSA-N	128.131	0.728	0	50	ACAA	
FC1(F)C[C@@H]2CNCCN2C1	72208615	WRZOXGCZOWTRIE-ZCFIWIBFSA-N	162.183	0.299	0	50	ACAA	
C[C@@]1(O)CC[C@H](N)C1	87653677	IYFHJEJEAYGRRF-NTSWFWBYSA-N	115.176	0.249	0	50	ACAA	
COC(=O)c1cc(NC(C)=O)ccn1	97757210	HOHWSLCOEPDQQP-UHFFFAOYSA-N	194.190	0.827	0	50	ACAA	
CN(C)C(=N)N(C)C	100009237	KYVBNYUBXIEUFW-UHFFFAOYSA-N	115.180	0.044	0	50	ACAA	in-vitro
C[C@@H]1CNC(n2cccn2)=N1	169798789	ONBKIFLMBMJYFA-ZCFIWIBFSA-N	150.185	0.079	0	50	ACAA	
CN1C(=O)NCc2c(N)cccc21	200977365	UNNHPBKQJQMOBS-UHFFFAOYSA-N	177.207	0.928	0	50	ACAA	
C[C@@H]1C[C@H](CC(=O)O)CN1	220040070	KWMUNJBQKNUYKO-PHDIDXHHSA-N	143.186	0.459	0	50	ACAA	
O=C1C[C@@H]2[C@@H]3CC(=O)[C@@H]4[C@H]2[C@@H]2[C@@H]1[C@H]3[C@H]24	247787915	AGHYGWNITRPMAH-ZIJJZWBPSA-N	188.226	0.902	0	50	ACAA	
O=C(O)[C@@H]1CCCO[C@H]1c1ccn[nH]1	299805530	SICFKMISRLQNQB-HTRCEHHLSA-N	196.206	0.962	0	50	ACAA	
CNc1cccc(OC)c1C(N)=O	307707923	HYDCNQLKQKRCKO-UHFFFAOYSA-N	180.207	0.836	0	50	ACAA	in-vitro
COC12CC(C(=O)O)(C1)C2	575624255	SJSOVZLDIFAAQA-UHFFFAOYSA-N	142.154	0.640	0	50	ACAA	
N[C@@H]1C[C@@H]2C[C@@H](C(=O)O)C[C@@H]21	685944642	KFJMFKYYEAIWQF-BNHYGAARSA-N	155.197	0.444	0	50	ACAA	
O=C1CC[C@H](C(=O)O)C1	404130	RDSNBKRWKBMPOP-BYPYZUCNSA-N	128.127	0.440	0	50	ACAA	in-vitro
CCOC(=O)c1cnoc1	4208879	SNBLIYQEFSVZLK-UHFFFAOYSA-N	141.126	0.851	0	50	ACAA	in-vitro
O=C(O)[C@H](O)c1ccc2c(c1)OCO2	5240142	CLUJFRCEPFNVHW-MRVPVSSYSA-N	196.158	0.533	0	50	ACAA	in-vitro,metabolite
NC[C@@H]1CCN(C2CC2)C1	11891193	SEWUODUTOWYMCK-ZETCQYMHSA-N	140.230	0.429	0	50	ACAA	in-vitro
N[C@H](C(=O)O)C1CCCCC1	12359312	WAMWSIDTKSNDCU-ZETCQYMHSA-N	157.213	0.979	0	50	ACAA	biogenic,in-vivo
CC[C@H](CN)n1cccn1	12398177	ZWOBJXUYGIUPGC-SSDOTTSWSA-N	139.202	0.793	0	50	ACAA	
O=C(O)C[S@@](=O)CC1CC1	19092747	WYZBBWYYTWZHLM-SNVBAGLBSA-N	162.210	0.230	0	50	ACAA	in-vitro
NCc1cc(=O)[nH]c2ccccc12	19722866	RDXKAGOGKMCTBH-UHFFFAOYSA-N	174.203	0.987	0	50	ACAA	in-vitro
CC(C)C[C@H](CC(N)=O)CC(=O)O	22005637	NPDKTSLVWGFPQG-SSDOTTSWSA-N	187.239	0.999	0	50	ACAA	in-vitro
CC1(C)N[C@@H]2CCCC[C@H]2NC1=O	22173955	WCIJYVHCHODWEJ-HTQZYQBOSA-N	182.267	0.796	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCCN[C@@H]1C	34119833	QRSUHEMVICBCFP-SFYZADRCSA-N	171.240	0.938	0	50	ACAA	
O=S1(=O)Cc2ccccc2N1	34579183	OJWMDOIYUCEXNF-UHFFFAOYSA-N	169.205	0.942	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)c1ccccn1	35155237	NAEPNWOYOBQMBP-QMMMGPOBSA-N	180.207	0.645	0	50	ACAA	in-vitro
Nc1cccc([C@@H](N)C(=O)O)c1	39392440	UCGZNHXYVJOCMV-SSDOTTSWSA-N	166.180	0.353	0	50	ACAA	
CCC(=O)COC(=O)CC(=O)OC	43198798	HHUQPXGENCHECX-UHFFFAOYSA-N	188.179	0.072	0	50	ACAA	
Cn1cc([C@@H]2CCNC2)cn1	50267024	LLIDKFDJRJTVSN-SSDOTTSWSA-N	151.213	0.497	0	50	ACAA	in-vitro
FC[C@@H]1CCCNC1	71257515	XCFQIKQVRXAIEX-LURJTMIESA-N	117.167	0.956	0	50	ACAA	in-vitro
OCc1noc(C(F)(F)F)n1	74941336	WFPHXHFHXMQXDJ-UHFFFAOYSA-N	168.074	0.581	0	50	ACAA	
CN1CC[C@H](CCO)C1	84285381	HRVHWDLLWKMHNT-SSDOTTSWSA-N	129.203	0.321	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)CN1CCCC1=O	87222873	SVZDNEOWYZIOCW-UHFFFAOYSA-N	199.250	0.951	0	50	ACAA	in-vitro
O=C(O)[C@H]1N[C@H]2CC[C@H]1C2	100295285	BMVVXSIHLQYXJJ-ZLUOBGJFSA-N	141.170	0.212	0	50	ACAA	in-vitro
CNC1=C(C(=O)OC)CCC1	238312339	IZCXMHBCJAPLHU-UHFFFAOYSA-N	155.197	0.817	0	50	ACAA	
NCc1ccn(C2CC2)n1	238632599	QDIIXQUQTWLBJF-UHFFFAOYSA-N	137.186	0.677	0	50	ACAA	
NCC1=CCOCC1	238855136	QOQPLUHKCHMZSQ-UHFFFAOYSA-N	113.160	0.292	0	50	ACAA	
Cc1sc2nc(N)nn2c1C	151545	RUFBGTKNQDXFLQ-UHFFFAOYSA-N	168.225	0.990	0	50	ACAA	
O=C(O)[C@H]1CC[C@@H]1C(=O)O	404806	SUSAGCZZQKACKE-IMJSIDKUSA-N	144.126	0.182	0	50	ACAA	
CCN1C(=O)CCC1=O	1670837	GHAZCVNUKKZTLG-UHFFFAOYSA-N	127.143	0.155	0	50	ACAA	in-vivo,metabolite
CCCNC(=O)NCC	2173039	NKIKBXIPPUUSDP-UHFFFAOYSA-N	130.191	0.716	0	50	ACAA	
C=CS(=O)(=O)CS(=O)(=O)C=C	2507121	IJHIIHORMWQZRQ-UHFFFAOYSA-N	196.249	0.061	0	50	ACAA	in-vitro
Nc1cnccc1CO	4352659	VXHFPFMVXWCZLH-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
O=C(O)COC[C@@H]1CCCCO1	4992755	DHQDMQIHHQMTMU-ZETCQYMHSA-N	174.196	0.657	0	50	ACAA	in-vitro
CC(C)n1cnnc1[C@@H](C)N	15080799	BFMMTUZSEYHRNP-ZCFIWIBFSA-N	154.217	0.879	0	50	ACAA	in-vitro
CCOC(=O)c1cn(C)nc1C	15919789	UEOAHNKIDQAFPD-UHFFFAOYSA-N	168.196	0.905	0	50	ACAA	
CCc1noc([C@H](C)N)n1	19089562	OVOVGJQTNKAODY-BYPYZUCNSA-N	141.174	0.652	0	50	ACAA	in-vitro
CCOc1cc(C)nc(N)n1	19092938	AWPLOWQQKSPVMO-UHFFFAOYSA-N	153.185	0.766	0	50	ACAA	in-vitro
OC[C@@H](O)c1ccco1	96336217	YOSOKWRRCVPEJS-RXMQYKEDSA-N	128.127	0.305	0	50	ACAA	in-vitro
CC(C)NC(=O)/C=C\C(=O)O	100258621	HPDQADRQTVTWTP-ARJAWSKDSA-N	157.169	0.152	0	50	ACAA	
CCOC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1C	101052823	TZJGKEPNZDAOES-MUWHJKNJSA-N	198.218	0.734	0	50	ACAA	
CCN[C@H]1COC[C@@H]1OCC	307738458	IATFNJLKKDVWQI-YUMQZZPRSA-N	159.229	0.400	0	50	ACAA	
C[C@@H]1CCCN(C(=O)/C=C/CO)C1	1615585688	AIJAEZFVDXNLDZ-HYYFJVDXSA-N	183.251	0.793	0	50	ACAA	
O=C(O)[C@H]1CCNC2(CCC2)C1	1772771037	BTXJSHXGZWKDFQ-ZETCQYMHSA-N	169.224	0.993	0	50	ACAA	
COc1cc([C@@H](O)CN)ccc1O	56656	YNYAYWLBAHXHLL-QMMMGPOBSA-N	183.207	0.393	0	50	ACAA	endogenous,in-man
OC[C@@H](O)c1ccccc1	391852	PWMWNFMRSKOCEY-MRVPVSSYSA-N	138.166	0.712	0	50	ACAA	biogenic,in-vitro
Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1C	12462657	DBSFLSBCMNMROL-UHFFFAOYSA-N	190.202	0.833	0	50	ACAA	
NC1(CC(=O)O)CCCC1	12953669	RSIDSVRZFUOPFV-UHFFFAOYSA-N	143.186	0.733	0	50	ACAA	in-vitro
Cn1cc(CNC2CC2)cn1	15635698	TXOZZTPJCYYMEI-UHFFFAOYSA-N	151.213	0.672	0	50	ACAA	
COc1ccc2c(c1)[C@@H](N)C(=O)N2	19089400	BXDYUCKMRMHEON-MRVPVSSYSA-N	178.191	0.647	0	50	ACAA	in-vitro
C[C@@H]1CNC(=O)C1	19091873	YRKRGYRYEQYTOH-BYPYZUCNSA-N	99.133	0.142	0	50	ACAA	in-vitro
C[C@@H]1CNC[C@@H](C)N1C1CC1	19801200	CXULSVFOEQUSKU-HTQZYQBOSA-N	154.257	0.831	0	50	ACAA	
CCOC(=O)c1noc(C)n1	20357994	HNDWRTBIZFQJTB-UHFFFAOYSA-N	156.141	0.555	0	50	ACAA	in-vitro
C[C@@H]1OC(=O)CS1	34227256	KVSJPZXQQDSSIE-GSVOUGTGSA-N	118.157	0.622	0	50	ACAA	
Nc1ccc(C=O)cn1	35569838	BMNPVMQSUPTGFD-UHFFFAOYSA-N	122.127	0.476	0	50	ACAA	in-vitro
CC(C)(C)NC[C@@H]1CO1	35635765	PZMYHLFQJXHHLD-ZCFIWIBFSA-N	129.203	0.773	0	50	ACAA	
CCC[S@@](=O)(O)=S	39274994	MNTXWEUAWXSXIB-UHFFFAOYSA-N	140.229	0.616	0	50	ACAA	
CSc1nnc(N)c(SC)n1	39317316	IBOKEQFMMUALBP-UHFFFAOYSA-N	188.281	0.898	0	50	ACAA	
C[C@H](C(N)=O)n1cc(Cl)cn1	41368021	QNZUGPYSCSYISP-SCSAIBSYSA-N	173.603	0.583	0	50	ACAA	
N[C@H]1C[C@](O)(C(F)(F)F)C1	103537680	AEVIMGJBSUCKLH-ZXZARUISSA-N	155.119	0.401	0	50	ACAA	
COC(=O)[C@H]1C[C@@H]1C1CCNCC1	143598555	KYJRUBAVEUUHNH-BDAKNGLRSA-N	183.251	0.795	0	50	ACAA	
O=C1NC[C@H](C(F)(F)F)N1	166632514	GBVKRAICTVOHIY-UWTATZPHSA-N	154.091	0.230	0	50	ACAA	
O=C1CCN[C@@H]2CCCCN12	201705305	XYMMYXUTZLEDDA-ZETCQYMHSA-N	154.213	0.318	0	50	ACAA	
C[C@@H]1NCC[C@@H]1N1CCCC1	225747434	FALPABWKFRGRDL-IUCAKERBSA-N	154.257	0.833	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@H]1[C@H]1CCCN1	259173499	HZULAPGEJSVFGM-FSDSQADBSA-N	155.197	0.459	0	50	ACAA	
OC[C@H]1CC2(CCOCC2)CN1	687768236	AEXUBVPGANVPIF-MRVPVSSYSA-N	171.240	0.137	0	50	ACAA	
CNC(=O)[C@H](CC(C)C)NC(C)=O	399562	GFQFFCFJVLJXRY-QMMMGPOBSA-N	186.255	0.283	0	50	ACAA	in-vitro
Cc1sc(N)nc1C(=O)O	1433399	BAANOAVDEBKXEY-UHFFFAOYSA-N	158.182	0.732	0	50	ACAA	in-vitro
CC[n+]1cccc(O)c1	1566940	CCTDQTKTUQTKFP-UHFFFAOYSA-O	124.163	0.700	0	50	ACAA	
CCCNC(C)=O	1640806	IHPHPGLJYCDONF-UHFFFAOYSA-N	101.149	0.533	0	50	ACAA	in-vitro
CC(C)CC[C@H](N)C(=O)O	1672985	FMUMEWVNYMUECA-LURJTMIESA-N	145.202	0.835	0	50	ACAA	in-vitro
CCSCC(=O)O	1674074	VJIKFWJCVWFZIN-UHFFFAOYSA-N	120.173	0.824	0	50	ACAA	
Cc1cc(C)nc(NCCO)n1	1917464	ILBZSWSRACAXTH-UHFFFAOYSA-N	167.212	0.498	0	50	ACAA	
Cc1ccc(C[C@@H](N)C(=O)O)cc1	2517189	DQLHSFUMICQIMB-SECBINFHSA-N	179.219	0.949	0	50	ACAA	in-vitro
O=S(=O)(O)[C@H]1Cc2ccccc2N1	2923609	YKHUYGXDWCLYDA-QMMMGPOBSA-N	199.231	0.869	0	50	ACAA	in-vitro
CNC(=O)c1ccccc1CO	4822781	BFJCVRGMNCURHB-UHFFFAOYSA-N	165.192	0.539	0	50	ACAA	in-vitro
CCOC(=O)c1nc[nH]c1C	5013053	VLDUBDZWWNLZCU-UHFFFAOYSA-N	154.169	0.895	0	50	ACAA	in-vitro
O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	11535714	NIDNOXCRFUCAKQ-VZFHVOOUSA-N	182.175	0.594	0	50	ACAA	
Sc1nnc([C@@H]2CCCO2)[nH]1	12505151	LBNLLNXAUAPATH-BYPYZUCNSA-N	171.225	0.945	0	50	ACAA	
CN1CCC[C@H](CN)C1	12953681	KEDTYNCWGSIWBK-SSDOTTSWSA-N	128.219	0.287	0	50	ACAA	in-vitro
[O-][n+]1cc(F)cc(F)c1	34478494	FYKPTKZFIJGJFT-UHFFFAOYSA-N	131.081	0.598	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](N)[C@H](C)CN1C	36907426	QDZDLPPKTNOOAE-GJMOJQLCSA-N	142.246	0.674	0	50	ACAA	in-vitro
CCOC(=O)Cc1ccn[nH]1	37597653	MZLKPCAZQWMXFD-UHFFFAOYSA-N	154.169	0.515	0	50	ACAA	in-vitro
COc1nccc(C=O)n1	38522618	TWESBRAYQPCROD-UHFFFAOYSA-N	138.126	0.298	0	50	ACAA	
C[C@@]1(CN)CCOC1	54637617	BIHDPCZORCLZAJ-LURJTMIESA-N	115.176	0.372	0	50	ACAA	in-vitro
OCc1ncc(Cl)cn1	91351678	JVEHUYPEVMKBOE-UHFFFAOYSA-N	144.561	0.622	0	50	ACAA	in-vitro
CN(C)[C@H]1CC[C@@H](N)CC1	100203561	GNGZZWTXFNFCMU-ZKCHVHJHSA-N	142.246	0.818	0	50	ACAA	
OC[C@H]1CC[C@@H](O)CC1	100309564	VGRZISGVNOKTQU-LJGSYFOKSA-N	130.187	0.530	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H](F)CN1	169433126	LPDWBMIPQSKOIL-NTSWFWBYSA-N	161.176	0.250	0	50	ACAA	
CC1(C)CC(=O)NC[C@@H]1C(=O)O	212474705	SRTZZSUHIXEGIN-RXMQYKEDSA-N	171.196	0.233	0	50	ACAA	
O[C@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1O	248070503	XZDKBXDSOIMBNM-AZDAQJLHSA-N	168.236	0.774	0	50	ACAA	in-vitro
CCNC(=O)[C@H]1CC[C@H](CN)CC1	250284055	LCFRARDECUFIIJ-KYZUINATSA-N	184.283	0.888	0	50	ACAA	
O=C(O)[C@@]1(n2cccn2)CCCOC1	953107962	JSXOBCIVLVGEDC-SECBINFHSA-N	196.206	0.473	0	50	ACAA	
O=C(O)C1(n2ccnn2)CCCC1	1875271269	FFFPZFIOOCRKQL-UHFFFAOYSA-N	181.195	0.632	0	50	ACAA	
CS(=O)(=O)c1nc2ccccc2[nH]1	39677	LEEMFGGMWJGRQO-UHFFFAOYSA-N	196.231	0.966	0	50	ACAA	in-vitro
O=C(O)C1CC2(C1)CC(C(=O)O)C2	341465	JQZAKMJZYGPUFD-UHFFFAOYSA-N	184.191	0.962	0	50	ACAA	in-vitro
CCC1=C(C)CNC1=O	404205	YCTNTSVMJWIYTQ-UHFFFAOYSA-N	125.171	0.843	0	50	ACAA	in-vitro
CCC[C@H](O)C(=O)OCC	1684860	MQGTZMCASHTGBJ-LURJTMIESA-N	146.186	0.711	0	50	ACAA	in-vitro,metabolite
C[C@@H]1C[C@@H](C)C(=O)O1	4569886	IYJMJJJBGWGVKX-RFZPGFLSSA-N	114.144	0.958	0	50	ACAA	
CC(C)NC[C@H](C)O	5455749	RNFDZDMIFOFNMC-LURJTMIESA-N	117.192	0.365	0	50	ACAA	in-vitro
Nc1ccc2nc(CO)[nH]c2c1	6493922	AVKZEQGMZMYWRR-UHFFFAOYSA-N	163.180	0.637	0	50	ACAA	in-vitro
O=C(O)C(=O)Nc1cccc(F)c1	19091955	LSKALDCTNHSJHD-UHFFFAOYSA-N	183.138	0.849	0	50	ACAA	in-vitro
CC(C)N1CCC(N)(C(=O)O)CC1	19509434	KNIHUVGGQCRUDR-UHFFFAOYSA-N	186.255	0.273	0	50	ACAA	
CCc1noc(C(=O)O)n1	26461262	KVNQOXNACAXNTO-UHFFFAOYSA-N	142.114	0.330	0	50	ACAA	
CN1CCC[C@@H](N)C1	32445477	QZSACHHNFDNCNB-ZCFIWIBFSA-N	114.192	0.039	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21	39017488	WTXWGJHLNCVWJH-LPBLVHEISA-N	168.192	0.775	0	50	ACAA	
CC(C)c1noc(O)n1	51690507	MSHWTKGAZGNGGH-UHFFFAOYSA-N	128.131	0.899	0	50	ACAA	
CN(C)[C@H]1CCCNCC1	67425238	CPQNSCBDTYTUGF-QMMMGPOBSA-N	142.246	0.690	0	50	ACAA	in-vitro
NC[C@H]1CCC[C@@H](O)C1	70038094	WFTIZANRIDXCBN-NKWVEPMBSA-N	129.203	0.496	0	50	ACAA	
C[C@@H](CN)[C@H]1CCCN1C	82028004	BDFFLNPSIJVLES-JGVFFNPUSA-N	142.246	0.675	0	50	ACAA	in-vitro
O[C@H]1CC[C@H]2[C@H]3C[C@@H](O)[C@H](C3)[C@H]12	104310719	GNSBROCNJLQITF-JPZACNAASA-N	168.236	0.774	0	50	ACAA	
Nc1ncc(Br)c(F)n1	114353802	MKCTYOVICGMHBJ-UHFFFAOYSA-N	191.991	0.960	0	50	ACAA	
N[C@H](CO)c1nc2cc(O)ccc2[nH]1	161157161	KQSGRDRMWGGZFV-ZCFIWIBFSA-N	193.206	0.261	0	50	ACAA	
Cc1nc(C=O)ccc1O	238515412	CYTXLBGTKGMAPB-UHFFFAOYSA-N	137.138	0.908	0	50	ACAA	
CC(C)CNC(=O)N[C@H]1CCCNC1	257948911	AIIKJMXPUDEFIR-VIFPVBQESA-N	199.298	0.694	0	50	ACAA	
O[C@H]1C[C@@H]2CCC[C@H](C[C@H]1O)N2	601012539	JHTJCSRBJFPJTR-SPJNRGJMSA-N	171.240	0.013	0	50	ACAA	
C=CC(=O)N(C)[C@@H]1CCOC[C@@H]1OC	1335287091	JFFUJIDVZYYLLT-BDAKNGLRSA-N	199.250	0.435	0	50	ACAA	
Sc1nc2c([nH]1)CNCC2	1857783420	NDRFQPPPGGSFAP-UHFFFAOYSA-N	155.226	0.344	0	50	ACAA	
CC1(C)C[C@@H](C(N)=O)C(C)(C)N1	155932	POAGFQOGFRYOFM-LURJTMIESA-N	170.256	0.638	0	50	ACAA	in-vitro
Nc1ccccc1CO	331680	VYFOAVADNIHPTR-UHFFFAOYSA-N	123.155	0.761	0	50	ACAA	in-vivo
CC(C)(C)[C@H](N)CO	391151	JBULSURVMXPBNA-RXMQYKEDSA-N	117.192	0.352	0	50	ACAA	in-vitro
CN1C(=O)OC(C)(C)C1=O	1530710	IRYJRGCIQBGHIV-UHFFFAOYSA-N	143.142	0.374	0	50	ACAA	fda
Nc1ncn(Cc2ccccc2)n1	2531020	IOILQNNNLJZCNZ-UHFFFAOYSA-N	174.207	0.909	0	50	ACAA	in-vitro
Fc1ncnc(F)c1F	2546080	AQKOJKCYBNUFLU-UHFFFAOYSA-N	134.060	0.894	0	50	ACAA	
O=C(O)Cc1cccnc1C(=O)O	2558689	HQPMJFFEXJELOQ-UHFFFAOYSA-N	181.147	0.407	0	50	ACAA	in-vitro
Cn1ccnc1SCCN	3888428	VEUQTALDNNAJHS-UHFFFAOYSA-N	157.242	0.471	0	50	ACAA	in-vitro
CC(C)(C)N1CC[C@@H]1C(=O)O	4559193	DGBAPZLVXNOENB-ZCFIWIBFSA-N	157.213	0.944	0	50	ACAA	in-vitro
C[C@@](N)(C(=O)O)c1ccccc1	8461952	HTCSFFGLRQDZDE-VIFPVBQESA-N	165.192	0.945	0	50	ACAA	biogenic,in-vivo
CCOC(=O)C[C@@H](C)OC(C)=O	14444632	JFWYJXYRFBRWSH-ZCFIWIBFSA-N	174.196	0.891	0	50	ACAA	in-vitro
COc1cccc(CC(=O)O)n1	35569306	HDYPXYSHJPMMPI-UHFFFAOYSA-N	167.164	0.717	0	50	ACAA	in-vitro
NC(=O)c1nc(Cl)ccc1N	40450007	ZGGQDDSXBIALBC-UHFFFAOYSA-N	171.587	0.416	0	50	ACAA	in-vitro
C[C@@H]1CC(=O)C[C@@H](C)S1(=O)=O	45027588	CDMBIRSYFONEKJ-PHDIDXHHSA-N	176.237	0.541	0	50	ACAA	
CCOC(=O)c1scnc1N	82046944	FJFZZDZSPYBKBD-UHFFFAOYSA-N	172.209	0.902	0	50	ACAA	in-vitro
COCn1ncnc1Cl	96032205	PYFUOGDEONKDTF-UHFFFAOYSA-N	147.565	0.535	0	50	ACAA	
CN1C=CC(=C(N)N=O)C=C1	136734045	BVLDWRPCNYXDJU-UHFFFAOYSA-N	151.169	0.896	0	50	ACAA	
OCCCOCCCn1cccn1	169725154	KUIXEGAZBUDMBF-UHFFFAOYSA-N	184.239	0.672	0	50	ACAA	
Nc1ncn2c(Cl)ccnc12	210409995	SMURJWOIROQRKQ-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	
CC1(C)[C@H](CO)CC12OCCO2	238234879	USJMAMULBIDRRV-ZETCQYMHSA-N	172.224	0.768	0	50	ACAA	
CN1C[C@H]2CC[C@H]1[C@H](CN)C2	250609481	MFVITJSWSGVFEG-CIUDSAMLSA-N	154.257	0.675	0	50	ACAA	
CCNC(=O)N[C@@H]1CC[C@@H](N)C1	307496310	GBWOPJKSQKMTRG-RNFRBKRXSA-N	171.244	0.185	0	50	ACAA	
C1C[C@]2(CN1)OC[C@@H]1C[C@H]12	1772718199	XHQGKTPAPNGKKO-XLPZGREQSA-N	139.198	0.385	0	50	ACAA	
NC[C@@]1(Cl)CC1(F)F	1857782985	HGNBAJQAWRFHTE-VKHMYHEASA-N	141.548	0.962	0	50	ACAA	
COCc1nnc(N)s1	1076074	ZLDOCTTXAVVDHG-UHFFFAOYSA-N	145.187	0.267	0	50	ACAA	in-vitro
O=C1CCC[C@H]2O[C@H]12	1571651	QKOHEJBTNOEACF-PHDIDXHHSA-N	112.128	0.507	0	50	ACAA	in-vitro
O=c1[nH]c2ccc(F)cc2[nH]1	2547617	DZRTZDURJKZGSP-UHFFFAOYSA-N	152.128	0.995	0	50	ACAA	in-vitro
NS(=O)(=O)c1cc(F)ccc1F	2569635	OLMFEUWXDKZGOO-UHFFFAOYSA-N	193.174	0.612	0	50	ACAA	in-vitro
NC[C@H](C(=O)O)c1ccccc1	2597523	LRCYAJZPDFSJPQ-QMMMGPOBSA-N	165.192	0.814	0	50	ACAA	in-vitro
CC(=O)C1=NCCS1	5159440	FZOZFDAMVVEZSJ-UHFFFAOYSA-N	129.184	0.721	0	50	ACAA	endogenous,in-man
CN(C)[C@@H]1CCC[C@H]1O	5965141	RXMKVUFGNZHQEE-RNFRBKRXSA-N	129.203	0.461	0	50	ACAA	in-vitro
O=c1ccc2cccnc2[nH]1	16431680	ZFRUGZMCGCYBRC-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
Nc1nncs1	17744119	QUKGLNCXGVWCJX-UHFFFAOYSA-N	101.134	0.120	0	50	ACAA	in-vitro
CC1=C(C(=O)O)OCCO1	19088124	WZTMMYVTLOVLJI-UHFFFAOYSA-N	144.126	0.349	0	50	ACAA	in-vitro
c1cnc(N[C@@H]2CCCNC2)nc1	40434330	JWIUPXRHNJQCPF-MRVPVSSYSA-N	178.239	0.641	0	50	ACAA	
Cc1ocnc1CO	49584864	FKQJNZYJRXRLNZ-UHFFFAOYSA-N	113.116	0.475	0	50	ACAA	in-vitro
NCC1(NCc2ccccc2)COC1	72194093	KIIWSWUJHJELRW-UHFFFAOYSA-N	192.262	0.504	0	50	ACAA	in-vitro
C[C@H]1CC[C@@H](CO)NC1	104604177	VYCVKOAZOFPRAY-BQBZGAKWSA-N	129.203	0.367	0	50	ACAA	
N[C@H]1CC[C@@H](CC(=O)O)CC1	113299487	XVDSFSRMHSDHGJ-LJGSYFOKSA-N	157.213	0.979	0	50	ACAA	in-vitro
c1c[nH]c([C@@H]2CCOC2)n1	113902426	WSANWYWVQCIGPE-ZCFIWIBFSA-N	138.170	0.914	0	50	ACAA	in-vitro
OC1(C2CCNCC2)CCC1	258132902	WYJMQMMMJPHQFA-UHFFFAOYSA-N	155.241	0.901	0	50	ACAA	
Cc1nnc([C@H]2C[C@H](N)C2)o1	1554770406	OKTGPAFNRWIJFF-IZLXSQMJSA-N	153.185	0.583	0	50	ACAA	
C=CC(=O)N[C@@H]1Cc2ccncc2C1	1615051217	ZLOAEPIASYGTMM-SNVBAGLBSA-N	188.230	0.851	0	50	ACAA	
O=C1CCCS(=O)(=O)CC1	235769	KDZIXNJWKFGGSI-UHFFFAOYSA-N	162.210	0.154	0	50	ACAA	
O=C(O)c1cnnn1-c1ccccc1	1038967	WGNBQRMKJSODLB-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
O=C(O)c1cc[nH]c(=O)c1	1719850	BXHCJLRTXPHUGH-UHFFFAOYSA-N	139.110	0.073	0	50	ACAA	in-vitro
Cc1cc(O)nnc1O	8616895	QAVYOWFNXMHVEL-UHFFFAOYSA-N	126.115	0.196	0	50	ACAA	in-vitro
c1cncc(-c2cn[nH]n2)c1	13671899	VYXFEFOIYPNBFK-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	in-vitro
COC(=O)c1ccc(C(=O)O)c(N)c1	14985559	WOLYDIFKLNALLS-UHFFFAOYSA-N	195.174	0.754	0	50	ACAA	
COCCNC[C@H]1CCCO1	19090254	XFMVWTLWOAPUIJ-MRVPVSSYSA-N	159.229	0.401	0	50	ACAA	in-vitro
COCC(=O)c1ccnn1C	19091505	MESUCFVONCVLJF-UHFFFAOYSA-N	154.169	0.249	0	50	ACAA	in-vitro
c1cncc(CN2CCNCC2)c1	19702362	UNGUQQBXDOAOQO-UHFFFAOYSA-N	177.251	0.487	0	50	ACAA	in-vitro
Cc1nnc(C2CCNCC2)o1	19780340	NEHQWJALQCSBBX-UHFFFAOYSA-N	167.212	0.845	0	50	ACAA	in-vitro
CC(=O)CCCC(N)=O	34528061	GHYDKOSNFZOHJJ-UHFFFAOYSA-N	129.159	0.231	0	50	ACAA	
Cc1cncc(N)c1N	38457928	OYGKFYFRSKLQJM-UHFFFAOYSA-N	123.159	0.554	0	50	ACAA	in-vitro
OCC1CCC(O)CC1	39332519	VGRZISGVNOKTQU-UHFFFAOYSA-N	130.187	0.530	0	50	ACAA	in-vitro
N[C@@H]1CCCN(c2cnccn2)C1	40434790	QGYMAHRAAGMMDJ-MRVPVSSYSA-N	178.239	0.404	0	50	ACAA	in-vitro
Cc1nc(CN)n(C)c1C	42383655	GQBHJQMCIUZWGP-UHFFFAOYSA-N	139.202	0.496	0	50	ACAA	in-vitro
CN1CCC[C@@H](N)CC1	44682201	LYRZFDLVKYYDOX-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
CNC(=O)[C@@H](N)Cc1ccccc1	52961954	BVRKOQJETMBIDK-VIFPVBQESA-N	178.235	0.302	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)[C@H]1COC[C@@H]1O	115704493	KSFWORQWMLHPPN-BQBZGAKWSA-N	188.223	0.335	0	50	ACAA	
CO[C@H](C)CO[C@@H](C)C(=O)O	134060772	TXGFGIBALMMHSN-RITPCOANSA-N	162.185	0.511	0	50	ACAA	
O=C(O)[C@]1(C2CCCC2)CCNC1=O	521399167	WTXLBDVMTVDMID-JTQLQIEISA-N	197.234	0.768	0	50	ACAA	
COCCN[C@H]1CC[C@H](N)CC1	616582663	VQJUFYBSQGAOAX-KYZUINATSA-N	172.272	0.492	0	50	ACAA	
O[C@H]1CCNC12CCC2	687726363	VQRCCWDLYYQEQU-LURJTMIESA-N	127.187	0.263	0	50	ACAA	
FC(F)C1=NO[C@H]2CNC[C@H]12	1857779420	PXGJWLMIESDCDL-IMJSIDKUSA-N	162.139	0.226	0	50	ACAA	
Cn1[nH]c(-c2ccc(N)cc2)nc1=O	2100533944	MLMVPIMGZZMLAU-UHFFFAOYSA-N	190.206	0.358	0	50	ACAA	
CCCn1cnn2c(=O)cc(C)nc12	216652	IQYCOLRCULTUPF-UHFFFAOYSA-N	192.222	0.609	0	50	ACAA	
CO[C@@H]1CCCO1	1845244	OKAMTPRCXVGTND-YFKPBYRVSA-N	102.133	0.769	0	50	ACAA	
C=CC(=O)NCC	2563410	SWPMNMYLORDLJE-UHFFFAOYSA-N	99.133	0.309	0	50	ACAA	in-vitro
O=C(O)c1ncc(Cl)cn1	4228200	QAHZTYHFUHDFAW-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
OCCNCc1ccco1	7519326	PERSIOJMHRGFFY-UHFFFAOYSA-N	141.170	0.362	0	50	ACAA	in-vitro
O=C1OC[C@@H](F)O1	14628559	SBLRHMKNNHXPHG-REOHCLBHSA-N	106.052	0.449	0	50	ACAA	in-vitro
CN1CCC(NC(=O)C2CC2)CC1	16603136	ZCBWCNANMIEFMZ-UHFFFAOYSA-N	182.267	0.607	0	50	ACAA	
CCS(=O)(=O)c1ccc(CN)cc1	20263247	SLAFBMBRXKFTDS-UHFFFAOYSA-N	199.275	0.939	0	50	ACAA	in-vitro
O[C@H]1CNCc2ccccc21	20971903	HTHIHJJKFYXSOQ-VIFPVBQESA-N	149.193	0.823	0	50	ACAA	in-vitro
CNCc1nc(C)no1	21807950	DXORLLLAUZFWFF-UHFFFAOYSA-N	127.147	0.097	0	50	ACAA	in-vitro
O=C1COc2cnccc21	25924331	KHRZFVYHKRMYLE-UHFFFAOYSA-N	135.122	0.657	0	50	ACAA	in-vitro
COC(CC(=O)O)OC	38665140	TYMBNRMIBWOQGH-UHFFFAOYSA-N	134.131	0.080	0	50	ACAA	in-vitro
COc1cnc(N)nc1Cl	44185156	OXAYXWLBMCQAJC-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
CCOC(=O)CCc1ncc[nH]1	91692554	KQIXNQRMDCPWIH-UHFFFAOYSA-N	168.196	0.905	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@@H]1C#N	141860902	BQUCYKMMQHQPOA-UHNVWZDZSA-N	125.127	0.319	0	50	ACAA	
O[C@H]1C[C@H]2[C@H]1[C@@H]1C=C[C@H]12	247731269	HJPVPWWTCXGCNP-UIAUGNHASA-N	122.167	0.799	0	50	ACAA	
C[C@H]1CCNCC[C@@]1(C)O	253612738	IXECQSOXTHJZIH-JGVFFNPUSA-N	143.230	0.757	0	50	ACAA	
N=C(N)C12CC(C1)C2	606301663	UREYFWPBQWECPU-UHFFFAOYSA-N	110.160	0.722	0	50	ACAA	
C=CC(=O)N1CCC[C@@]1(C)CO	642849734	QKCDAQXYKMMQFN-VIFPVBQESA-N	169.224	0.546	0	50	ACAA	
CSCCn1cnc(N)c1	685951291	XJFPCUHVZCUANB-UHFFFAOYSA-N	157.242	0.828	0	50	ACAA	
NC[C@]1(O)C[C@@H]2CCC[C@@H]21	1857781237	AEWOUCMDCGXWBW-BIIVOSGPSA-N	141.214	0.496	0	50	ACAA	
FC1(F)[C@H]2CCNC[C@@]21F	1875347816	XNZGWWVUXHWLFZ-CRCLSJGQSA-N	151.131	0.953	0	50	ACAA	
OC[C@H](O)CN1CCc2ccccc21	254643	KMCUGWKATZWJOQ-SNVBAGLBSA-N	193.246	0.402	0	50	ACAA	
Nc1ncccc1C(=O)O	331646	KPIVDNYJNOPGBE-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
Cn1cnc2c1CCNC2	519556	MSSJBRXYLYSRLI-UHFFFAOYSA-N	137.186	0.066	0	50	ACAA	biogenic,in-vitro
N[C@H](c1ccccc1)S(=O)(=O)O	1562658	SFQYPJWMDCFIGD-ZETCQYMHSA-N	187.220	0.532	0	50	ACAA	
O=[S@@]1CCCSC1	4825927	ONTCBWKSXDATLL-ZETCQYMHSA-N	136.241	0.830	0	50	ACAA	
COc1ccc(NC(=S)NN)cc1	6411105	XFTUQILJEQYQHK-UHFFFAOYSA-N	197.263	0.855	0	50	ACAA	in-vitro
COC(=O)CCn1ccnc1	8377783	XITPCSZYASXMFB-UHFFFAOYSA-N	154.169	0.446	0	50	ACAA	
CCC[S@](=O)O	15444456	YGUNSCNKBIOMSG-UHFFFAOYSA-N	108.162	0.618	0	50	ACAA	
CN(C)c1ncccc1C=O	19735699	VVVIFWBMZJTEDQ-UHFFFAOYSA-N	150.181	0.960	0	50	ACAA	in-vitro
Nc1cnc(Cl)cc1N	19800990	OQRXBXNATIHDQO-UHFFFAOYSA-N	143.577	0.899	0	50	ACAA	in-vitro
Cc1noc(O)n1	33975147	RKRLQDJTVWZXMM-UHFFFAOYSA-N	100.077	0.084	0	50	ACAA	in-vitro
Nc1cccc2c1CC(=O)N2	38540180	ZNINKECAYRRRRK-UHFFFAOYSA-N	148.165	0.763	0	50	ACAA	in-vitro
O=C(O)c1n[nH]c2cccnc12	72267047	FHDXKEYPUYHMOF-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
CN1C(=O)OCC1(C)C	96024756	KVPZSRWPDYRSRG-UHFFFAOYSA-N	129.159	0.847	0	50	ACAA	
COC1(C(=N)N)CCC1	131027248	OVDFMTFPQGYTCB-UHFFFAOYSA-N	128.175	0.491	0	50	ACAA	
O=C(O)CC(=O)OCc1ccncc1	140148599	CJKRTWMNQGAEKR-UHFFFAOYSA-N	195.174	0.600	0	50	ACAA	
O=C(O)C(=O)N1CCC[C@@H]1C1CCC1	170596114	RIXIWOAGRWLHSQ-MRVPVSSYSA-N	197.234	0.862	0	50	ACAA	
C[C@H]([C@H]1CCNC1)N1CCOCC1	238425834	FFHKMKDBJOIJCX-ZJUUUORDSA-N	184.283	0.317	0	50	ACAA	
C[C@@H]1CN(CCN)CC[C@H]1C	238856881	XNFAUIBXZFTKBP-RKDXNWHRSA-N	156.273	0.923	0	50	ACAA	in-vitro
COC(=O)[C@@H]1NCC12CCCC2	521398713	VYZGGBCASPWKOT-ZETCQYMHSA-N	169.224	0.692	0	50	ACAA	in-vitro
O=Cc1cc(C(=O)O)c2n1CCOC2	757115620	YCPXBZLBIYFGOF-UHFFFAOYSA-N	195.174	0.529	0	50	ACAA	
NC(=O)[C@@H]1CCNC2(CC2)C1	1772799724	KTEVWACCSZOYFB-ZCFIWIBFSA-N	154.213	0.004	0	50	ACAA	
COc1ccc2c(O)ncnc2n1	1857783089	OBFMTZVUQJPUEC-UHFFFAOYSA-N	177.163	0.739	0	50	ACAA	
Cc1cc(C)c2nncn2n1	49829	ONNPSHRCILKBMB-UHFFFAOYSA-N	148.169	0.741	0	50	ACAA	in-vitro
O=C1CCC(C(=O)O)CC1	901837	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	142.154	0.830	0	50	ACAA	in-vitro
NCCC1CCNCC1	1433213	PXJBCMWIAPDWAU-UHFFFAOYSA-N	128.219	0.335	0	50	ACAA	in-vitro
COC(=O)c1cncc(OC)n1	2392086	XCRKUEOKCLKUNJ-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	in-vitro
O=C1C[C@H](O)CN1Cc1ccccc1	2581392	OGAWUYQBXWYIJM-JTQLQIEISA-N	191.230	0.780	0	50	ACAA	in-vitro
Cc1cc(C=O)n[nH]1	4244055	CZAZDIRRZHGKBI-UHFFFAOYSA-N	110.116	0.531	0	50	ACAA	in-vitro
Cn1c(=O)[nH]c2cc(Cl)cnc21	6507019	UBIAVKDDKVKPDS-UHFFFAOYSA-N	183.598	0.915	0	50	ACAA	in-vitro
O=C(O)CNC(=O)c1cccc(O)c1	6534965	XDOFWFNMYJRHEW-UHFFFAOYSA-N	195.174	0.207	0	50	ACAA	endogenous,world
CC[C@H](CN)OC	12137835	VUZDMYKIULCESL-RXMQYKEDSA-N	103.165	0.370	0	50	ACAA	in-vitro
NCc1nc(=O)c2ccccc2[nH]1	19088957	BRVSYHWZXIPJJP-UHFFFAOYSA-N	175.191	0.382	0	50	ACAA	in-vitro
CC(C)[C@H]1CN(C)CCN1	23093610	AWEMTXATTGFXPG-MRVPVSSYSA-N	142.246	0.546	0	50	ACAA	in-vitro
CC[C@]1(C(=O)O)CCCCN1	34302683	HXDSPBCJEQJDSB-MRVPVSSYSA-N	157.213	0.993	0	50	ACAA	in-vitro
O=C1CC[C@H](C(=O)O)S1	34570052	PYSNMSYPRJCMOU-GSVOUGTGSA-N	146.167	0.493	0	50	ACAA	in-vitro
CCOC(=O)Cn1cc(C)cn1	37677011	MDLOOZLDNTYMKK-UHFFFAOYSA-N	168.196	0.755	0	50	ACAA	in-vitro
NC1=N[C@@H]2CC[C@H](N)C[C@H]2S1	39937015	OACNYGDBHTZQDS-KVQBGUIXSA-N	171.269	0.296	0	50	ACAA	
CO[C@H]1COC2(CCNCC2)C1	72109531	HMSDPOGJWMJTBP-MRVPVSSYSA-N	171.240	0.544	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)C1CCOCC1	95634789	UDQUOJITDLECBI-MRVPVSSYSA-N	187.239	0.303	0	50	ACAA	in-vitro
C1C[C@H]2C[C@H]1CN2	100018083	GYLMCBOAXJVARF-WDSKDSINSA-N	97.161	0.758	0	50	ACAA	in-vitro
Cn1nc(C(N)=O)cc1C1CC1	168961234	ROASBUWZSZGDBT-UHFFFAOYSA-N	165.196	0.396	0	50	ACAA	
CCN1C[C@H](C)[C@@H](N)C1	169617475	FHOZBMFXDBJVBS-BQBZGAKWSA-N	128.219	0.285	0	50	ACAA	in-vitro
COc1ccnc(C(=O)O)c1F	214905083	YNAUYYVOWXZNPQ-UHFFFAOYSA-N	171.127	0.928	0	50	ACAA	
O[C@@H]1CC[C@H]2NCCC[C@H]2C1	251385841	QMQARUHERXCTNJ-DJLDLDEBSA-N	155.241	0.899	0	50	ACAA	in-vitro
CC1(C)CO[C@@H](CC(=O)O)CO1	1775956309	MDAIVJNTBLGJDW-LURJTMIESA-N	174.196	0.655	0	50	ACAA	
CO[C@@H]1C[C@H]2NCC[C@H]21	1857782898	ANHYFVDNDCRZFV-FSDSQADBSA-N	127.187	0.383	0	50	ACAA	
N[C@H](Cc1ccccc1F)C(=O)O	113796	NYCRCTMDYITATC-MRVPVSSYSA-N	183.182	0.780	0	50	ACAA	biogenic,in-vitro
CNC[C@@H](O)c1ccccc1	393339	ZCTYHONEGJTYQV-SECBINFHSA-N	151.209	0.939	0	50	ACAA	endogenous,in-man
CCC[C@H](O)CCCO	2173502	OGRCRHSHBFQRKO-ZETCQYMHSA-N	132.203	0.920	0	50	ACAA	
CC[C@@H](C)NC(=O)C1CCNCC1	2555570	DYFRVVYYUVJLHC-MRVPVSSYSA-N	184.283	0.901	0	50	ACAA	
CCCN[C@H]1CCS(=O)(=O)C1	3866511	POJSXHDVRJSEOP-ZETCQYMHSA-N	177.269	0.173	0	50	ACAA	in-vitro
CC[C@@H]1COC(=O)O1	4284426	ZZXUZKXVROWEIF-SCSAIBSYSA-N	116.116	0.932	0	50	ACAA	in-vitro
C[C@H]1CNC(=O)O1	4783277	HBRXQSHUXIJOKV-VKHMYHEASA-N	101.105	0.115	0	50	ACAA	in-vitro
COc1ccc([C@@H](O)CN)cc1OC	6018662	WIUFFBGZBFVVDL-QMMMGPOBSA-N	197.234	0.696	0	50	ACAA	in-vitro
CC(=O)N1CCC(CN)CC1	12379395	NHULDSLAXOHLGR-UHFFFAOYSA-N	156.229	0.204	0	50	ACAA	in-vitro
COc1ccc(C=O)nc1	14983182	CTYUCLSCBVSTAA-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
c1nc(C[C@H]2CCCNC2)c[nH]1	27622197	KPAJJCMZSUJZLQ-MRVPVSSYSA-N	165.240	0.952	0	50	ACAA	
CC(C)(C)OC(=O)NCCON	32006865	JRLJOAREDJOYLW-UHFFFAOYSA-N	176.216	0.401	0	50	ACAA	in-vitro
Cc1cc2n(n1)CCNC2	33414688	FWAIOFFELQKIOL-UHFFFAOYSA-N	137.186	0.295	0	50	ACAA	
CCc1cn2c(n1)CNCC2	39113388	WJPFFUFOYZQXKC-UHFFFAOYSA-N	151.213	0.549	0	50	ACAA	
Nc1cc(O)ccc1NCCO	95494837	JJGINJFGPMLBOO-UHFFFAOYSA-N	168.196	0.379	0	50	ACAA	in-vitro
CCCC(=O)NCc1noc(C)n1	218893219	OAUUDKMWMMXJPL-UHFFFAOYSA-N	183.211	0.794	0	50	ACAA	
CC1(C)NCC[C@H]1N1CC[C@@H](O)C1	226620641	BSGWXBLKTVSRLJ-RKDXNWHRSA-N	184.283	0.194	0	50	ACAA	
O=C(O)c1coc(=NCCCF)[nH]1	388623981	IEMXPRNOVREXCV-UHFFFAOYSA-N	188.158	0.566	0	50	ACAA	
CN(C)C[C@H]1COC2(CCCC2)CN1	521399309	DJIONMZLWQOICG-JTQLQIEISA-N	198.310	0.849	0	50	ACAA	
C[C@H]1CN(CC2CC2)C(=O)CCN1	601012695	XYLNHRMTZDBNCW-QMMMGPOBSA-N	182.267	0.607	0	50	ACAA	
C=CC(=O)N[C@@H]1CC12CC(O)C2	642875640	HLIGRPIJBLRZLE-KDIYEYIXSA-N	167.208	0.202	0	50	ACAA	
NC[C@@H]1CC[C@]12CCCO2	1775954922	XOFJSSNFLZTQGF-JGVFFNPUSA-N	141.214	0.904	0	50	ACAA	
N[C@@]12CC[C@@H](O)[C@@H]1CC2	2325901503	IUJACLOIPPUBSQ-XVMARJQXSA-N	127.187	0.249	0	50	ACAA	
CC(=O)CCC(=O)O	586584	JOOXCMJARBKPKM-UHFFFAOYSA-N	116.116	0.440	0	50	ACAA	endogenous,world
OCc1ccc(CO)o1	1672225	DSLRVRBSNLHVBH-UHFFFAOYSA-N	128.127	0.264	0	50	ACAA	biogenic,in-vitro
O=C1Nc2ccccc2C12OCCO2	1720415	PRMHWSVVQZVDGR-UHFFFAOYSA-N	191.186	0.838	0	50	ACAA	
O=C(O)[C@H]1C[C@]1(F)Cl	2540181	FOAOSDYEDASXTN-VVJJHMBFSA-N	138.525	0.996	0	50	ACAA	
Cn1ccc(N)n1	2565745	MOGQNVSKBCVIPW-UHFFFAOYSA-N	97.121	0.002	0	50	ACAA	in-vitro
C[C@H]1CN(CCC(=O)O)C[C@H](C)O1	4502685	LVBUHTVOMGQXPA-YUMQZZPRSA-N	187.239	0.570	0	50	ACAA	
O=C(O)c1cccc(-c2nnn[nH]2)c1	4581542	MIERACSHCALJOM-UHFFFAOYSA-N	190.162	0.565	0	50	ACAA	in-vitro
O=c1[nH]ccc2ccncc12	6493866	GCCFYOUSCICNCD-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
N[C@@H]1CCCNCC1	6691891	ZRNRPJNPCUSWGU-ZCFIWIBFSA-N	114.192	0.087	0	50	ACAA	in-vitro
CCN(C)[C@@H](C)C(=O)O	19092441	VFAGOLZNWJDWBA-YFKPBYRVSA-N	131.175	0.411	0	50	ACAA	
C1CN2CCC(CC2)N1	19365718	XJKNACDCUAFDHD-UHFFFAOYSA-N	126.203	0.054	0	50	ACAA	in-vitro
Cc1n[nH]c2c1CNCC2	26051128	SKNBYROUCJKRDB-UHFFFAOYSA-N	137.186	0.364	0	50	ACAA	in-vitro
CN1CCC[C@@H](C(=N)N)C1	26898062	YOEDLRORQIKPJA-ZCFIWIBFSA-N	141.218	0.264	0	50	ACAA	in-vitro
O=C(O)CC[C@H]1CCCN1	26898539	HIDODKLFTVMWQL-ZCFIWIBFSA-N	143.186	0.603	0	50	ACAA	in-vitro
CSCc1nnn[nH]1	29866017	PVNCBHGCLJCSRT-UHFFFAOYSA-N	130.176	0.063	0	50	ACAA	in-vitro
Oc1cc(C2CC2)[nH]n1	38844469	ONAVRRIFDWJRIC-UHFFFAOYSA-N	124.143	0.993	0	50	ACAA	in-vitro
NC12C3C4C5C3C1C5C42	103191412	USXYBDQWZXOAGQ-UHFFFAOYSA-N	119.167	0.065	0	50	ACAA	
NNc1cncc(F)c1	123220591	IHHNDUYMTXYTBB-UHFFFAOYSA-N	127.122	0.506	0	50	ACAA	
Cc1nnsc1/C=C/C(=O)O	142891814	RSDOTGDZSFDABF-NSCUHMNNSA-N	170.193	0.944	0	50	ACAA	
CC1(C)CN(C2CCNCC2)C(=O)O1	203821597	XRKACNDPLREQBV-UHFFFAOYSA-N	198.266	0.969	0	50	ACAA	
OC[C@@H]1CCC2(CCC2)N1	215159878	RQZQODJMAPNUOW-ZETCQYMHSA-N	141.214	0.653	0	50	ACAA	
O[C@]1(CF)CCCNC1	226077120	LTZUIJKEJOMTTF-LURJTMIESA-N	133.166	0.070	0	50	ACAA	
Nc1cc(-n2cncn2)ccn1	227667490	INTVDXOGXBRPFP-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	
CCOC(=O)[C@@H]1CNCc2c[nH]nc21	238796147	IGZOLUHFUSMSFB-SSDOTTSWSA-N	195.222	0.160	0	50	ACAA	
CN1C[C@H]2CC[C@H]1[C@@H](N)C2	257793273	UWXQHWISDZPGAA-FXQIFTODSA-N	140.230	0.428	0	50	ACAA	
Oc1cccc2c1NC[C@H](O)C2	257897271	VJJFNVKJDBDYJZ-SSDOTTSWSA-N	165.192	0.721	0	50	ACAA	
NC[C@H]1CCC[C@@]2(CCOC2)O1	306408576	NGIAWBNUAPEYNH-BDAKNGLRSA-N	171.240	0.673	0	50	ACAA	
Cc1nnc(CNC(N)=S)s1	307251364	NRAKFMNCCVBXCE-UHFFFAOYSA-N	188.281	0.180	0	50	ACAA	
O=C(O)CNC(=O)c1ccc(O)cc1	154442	ZMHLUFWWWPBTIU-UHFFFAOYSA-N	195.174	0.207	0	50	ACAA	endogenous,in-man
C[C@@H]1CCS(=O)(=O)C1	5735726	CMJLMPKFQPJDKP-RXMQYKEDSA-N	134.200	0.441	0	50	ACAA	in-vitro
Nc1nn2c(C(F)F)nnc2s1	19737419	WYCCPZJZEKQULD-UHFFFAOYSA-N	191.166	0.706	0	50	ACAA	in-vitro
C1C[C@H]2NCCO[C@@H]2C1	20262963	FVHPPCBSLJVBQR-RNFRBKRXSA-N	127.187	0.527	0	50	ACAA	in-vitro
Cc1nnc2c(N)cccn12	31862644	BGJXFIHVQNRKQO-UHFFFAOYSA-N	148.169	0.620	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC(=S)N1	33840068	BDNFWMHPTDPFIT-BYPYZUCNSA-N	159.210	0.239	0	50	ACAA	
COc1ccnc(CO)c1C	37594073	LSHQBGRAEVQZBJ-UHFFFAOYSA-N	153.181	0.891	0	50	ACAA	
COC(=O)c1nccnc1C	39057601	AUDOINDPGADJPY-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	in-vitro
CC(=O)c1cnc(C(=O)O)cn1	39058534	HMUCEWYEXBWAGY-UHFFFAOYSA-N	166.136	0.377	0	50	ACAA	in-vitro
CC1(C(N)=O)CC1	39368380	HLCXNVMIINTAOG-UHFFFAOYSA-N	99.133	0.272	0	50	ACAA	in-vitro
CNC(=O)c1ccc(CO)o1	42383806	CEBSWNKGLWHJRL-UHFFFAOYSA-N	155.153	0.132	0	50	ACAA	in-vitro
CC1(C)CCO[C@@H]1O	43199276	DDRXTONTKHHZNX-YFKPBYRVSA-N	116.160	0.751	0	50	ACAA	
NC(=O)c1cc(N)cc(F)c1	43463442	XEBNJYARAWCSGJ-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	in-vitro
COc1cnc(F)c(CC(=O)O)c1	71791158	RIHRQIJEDITWPD-UHFFFAOYSA-N	185.154	0.856	0	50	ACAA	in-vitro
Nc1cn[nH]c1C(F)F	85634268	MIVPMBLHRAAFDK-UHFFFAOYSA-N	133.101	0.930	0	50	ACAA	
Nc1ccnc(OCC(F)(F)F)n1	149547936	RTTWPZSZAYCRKF-UHFFFAOYSA-N	193.128	1.000	0	50	ACAA	
CC1(C)NCC[C@H]1N1CCC(O)CC1	205361250	YLLOCDJMWLKIBA-SNVBAGLBSA-N	198.310	0.584	0	50	ACAA	
CN1C[C@]2(C)CNC[C@@]2(C)C1	238354853	HUJAYOROWVAELT-IUCAKERBSA-N	154.257	0.548	0	50	ACAA	
CNCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	250771108	UWZCIHTUMPCKQQ-XHNCKOQMSA-N	182.267	0.511	0	50	ACAA	
NC[C@]1(C(=O)O)C[C@H]2CC[C@H]1C2	252828091	VWPLJPXIUWWIAJ-ACLDMZEESA-N	169.224	0.836	0	50	ACAA	
Nc1cccc(O[C@@H]2CC(=O)N2)c1	306405448	AFCFQQHSCJFJPI-SECBINFHSA-N	178.191	0.494	0	50	ACAA	
OC1(c2nc[nH]n2)CCC1	725343491	GOCYGAONCHDJRX-UHFFFAOYSA-N	139.158	0.176	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@@H](C(=O)OC)C1	1120553223	VACXWSUVUJVORA-KNVOCYPGSA-N	183.207	0.240	0	50	ACAA	
C=CC(=O)N1CCN(C(=O)C2CC2)C1	1262556134	YYYHTKHPLJJTHZ-UHFFFAOYSA-N	194.234	0.211	0	50	ACAA	
COCc1cnc(OC)c(CO)c1	1535645046	QBCCIHZATLZVIU-UHFFFAOYSA-N	183.207	0.729	0	50	ACAA	
C=CC(=O)N1C[C@H]2CC[C@H]2[C@H]1C(=O)O	1776002787	DAIQNKKZEQHKBR-BHNWBGBOSA-N	195.218	0.494	0	50	ACAA	
NO[C@H]1CCCCO1	403241	NLXXVSKHVGDQAT-YFKPBYRVSA-N	117.148	0.403	0	50	ACAA	in-vitro
O=Cc1ncc[nH]1	1069165	XYHKNCXZYYTLRG-UHFFFAOYSA-N	96.089	0.222	0	50	ACAA	in-vitro
C[C@H](CO)CC[C@](C)(O)CO	1631196	ZLCKVFFTASJQTA-YUMQZZPRSA-N	162.229	0.138	0	50	ACAA	
Nc1cc(N)nc(C(F)(F)F)n1	1685213	MEHAREFZRGNRJP-UHFFFAOYSA-N	178.117	0.660	0	50	ACAA	
CCOC(=O)CCC(C)=O	3860971	GMEONFUTDYJSNV-UHFFFAOYSA-N	144.170	0.919	0	50	ACAA	endogenous,in-man
CC[C@@H](N)CCC(=O)O	5925575	ROFNJLCLYMMXCT-RXMQYKEDSA-N	131.175	0.589	0	50	ACAA	in-vivo
CC[C@H](C(=O)O)N1CCOCC1	14001799	WMDSBNWXSJDRMD-SSDOTTSWSA-N	173.212	0.182	0	50	ACAA	in-vitro
NCCC(=O)Nc1nccs1	19093049	PDAGLZQIWYSIEW-UHFFFAOYSA-N	171.225	0.430	0	50	ACAA	in-vitro
CNC(=O)CC[C@@H]1CCCNC1	36757328	VEVZDWIASCMNCY-QMMMGPOBSA-N	170.256	0.512	0	50	ACAA	in-vitro
COc1ccc2c(c1)C(=O)NC2=O	39409440	BIANPEOCBJDOEM-UHFFFAOYSA-N	177.159	0.579	0	50	ACAA	in-vitro
CCOC(=O)c1sc(=O)[nH]c1C	61997454	UFBOGAZZRCCCND-UHFFFAOYSA-N	187.220	0.922	0	50	ACAA	in-vitro
C[C@@H]1Oc2ccccc2[C@@H](O)[C@H]1O	71773651	WTTBBAMWFRKZIR-JMOVZRAMSA-N	180.203	0.862	0	50	ACAA	
CC1(C)COC12CNC2	95937307	GRFSDBYFYGZOCN-UHFFFAOYSA-N	127.187	0.385	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H](O)CC1	100020415	HYDYVXROZHFTGB-KNVOCYPGSA-N	158.197	0.711	0	50	ACAA	
Nc1c(N)c2ccccc2oc1=O	100928602	BBVQKTUQIJKCAD-UHFFFAOYSA-N	176.175	0.957	0	50	ACAA	
C1CNCC2(C1)CCNCC2	113978852	ABNXEGUBGHXRRQ-UHFFFAOYSA-N	154.257	0.740	0	50	ACAA	
Cc1ccc(CCS(N)(=O)=O)cc1	115105808	GIAHBOGFOFDTAM-UHFFFAOYSA-N	199.275	0.826	0	50	ACAA	
O=Cc1cc(CC(=O)O)ccc1O	139982905	DHQGIFDPNSEZBM-UHFFFAOYSA-N	180.159	0.832	0	50	ACAA	
NS(=O)(=O)CCC1CCC1	167183154	KUVHCGFPGRCUNU-UHFFFAOYSA-N	163.242	0.465	0	50	ACAA	in-vitro
CNCc1cccnc1F	238330474	ZHLDRLIICCNJGU-UHFFFAOYSA-N	140.161	0.940	0	50	ACAA	
COCc1n[nH]c([C@H]2CCCCN2)n1	238855006	QCLGIFIVICYMEX-SSDOTTSWSA-N	196.254	0.766	0	50	ACAA	
O=C(O)c1cn2ccnc(O)c2n1	258045988	QQMLZKFKSUKHPF-UHFFFAOYSA-N	179.135	0.133	0	50	ACAA	
C=CC(=O)N[C@@H](C)[C@@H](C)n1cncn1	390834750	WMCRWIAEMLISLV-JGVFFNPUSA-N	194.238	0.530	0	50	ACAA	
C=CC(=O)N[C@H]1CO[C@H](C2CC2)C1	691345940	BDILWWKWTUCFKC-BDAKNGLRSA-N	181.235	0.856	0	50	ACAA	
CS(=O)(=O)c1sccc1C=O	950757240	KQIWKBUXMZQDBE-UHFFFAOYSA-N	190.245	0.964	0	50	ACAA	
O=C(O)[C@@H]1CC(=O)C12CCC2	953108812	DIFLAHNBLJMAFQ-YFKPBYRVSA-N	154.165	0.830	0	50	ACAA	
CN1CCC(C)(O)CC1	158439	FGPBNJLOWUTYQP-UHFFFAOYSA-N	129.203	0.463	0	50	ACAA	in-vitro
CC(=O)N(C)C	1666602	FXHOOIRPVKKKFG-UHFFFAOYSA-N	87.122	0.095	0	50	ACAA	in-vitro,metabolite
CN(C)[C@@H]1CCCC[C@@H]1O	1677383	UFUVLAQFZSUWHR-SFYZADRCSA-N	143.230	0.852	0	50	ACAA	
CN(C)CCCCN(C)C	2015920	VEAZEPMQWHPHAG-UHFFFAOYSA-N	144.262	0.890	0	50	ACAA	biogenic,in-vitro
C1=CCONC1	5493277	DNUJVGBNIXGTHC-UHFFFAOYSA-N	85.106	0.077	0	50	ACAA	
Nc1nccs1	8579603	RAIPHJJURHTUIC-UHFFFAOYSA-N	100.146	0.725	0	50	ACAA	world
COc1cccc(S(N)(=O)=O)c1	12359521	VBKIEQKVSHDVGH-UHFFFAOYSA-N	187.220	0.343	0	50	ACAA	in-vitro
N=C(N)Sc1cccc[n+]1[O-]	16951998	UQSKEICXKWTJDF-UHFFFAOYSA-N	169.209	0.306	0	50	ACAA	
CC[C@H](OC)C(=O)O	19091090	GVSTYPOYHNVKHY-BYPYZUCNSA-N	118.132	0.496	0	50	ACAA	in-vitro
c1cc(CCN2CCNCC2)ccn1	22852070	PXJMEKXBONLMNG-UHFFFAOYSA-N	191.278	0.529	0	50	ACAA	in-vitro
CCP(=O)(O)O	29786474	GATNOFPXSDHULC-UHFFFAOYSA-N	110.049	0.184	0	50	ACAA	in-vitro,metabolite
Cc1cc(N)c(C(=O)O)cn1	34337536	WUSQVMYMTQCNAV-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
O=C(O)CCCn1ccnc1	35604894	ZCWMZLARYIDEEZ-UHFFFAOYSA-N	154.169	0.748	0	50	ACAA	in-vitro
CCO[C@@H](C)OC1COC1	39409613	NXPNJCAIEXYHOZ-ZCFIWIBFSA-N	146.186	0.784	0	50	ACAA	
NCc1cc(-c2ccncc2)[nH]n1	50478880	RNRVXVQGZVKOAG-UHFFFAOYSA-N	174.207	0.930	0	50	ACAA	in-vitro
Cn1cc(C2(N)CC2)cn1	74934378	OWJBIEVIQPWJFC-UHFFFAOYSA-N	137.186	0.368	0	50	ACAA	in-vitro
COc1ccc(=O)[nH]c1OC	77011244	CTNOHOBCYBMASQ-UHFFFAOYSA-N	155.153	0.392	0	50	ACAA	in-vitro
O=C1N[C@H]2CCC[C@@H]2O1	91351905	BYBIMGJXEDBVDP-WHFBIAKZSA-N	127.143	0.647	0	50	ACAA	
COC(=O)c1ccc(O)c(O)n1	95629967	GXTJQHPJCIORNI-UHFFFAOYSA-N	169.136	0.279	0	50	ACAA	
C[C@H](O)C1(C)COC1	115027447	KNDIWOLRRBGYHQ-YFKPBYRVSA-N	116.160	0.404	0	50	ACAA	
O=C(O)c1cnc(F)cn1	137877734	PVJHQFMTUXTQNZ-UHFFFAOYSA-N	142.089	0.314	0	50	ACAA	
O=C1O[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@H]3CO	257357694	PLQZGYNJIGZRKY-CBQIKETKSA-N	168.192	0.176	0	50	ACAA	
Cn1ccc([C@@H]2C[C@H]2N)n1	306827601	HIKRLKKALOIMGD-PHDIDXHHSA-N	137.186	0.235	0	50	ACAA	
OC[C@@H]1CC2(CCC2)CO1	536957401	GIQJCVLOYMYDHS-ZETCQYMHSA-N	142.198	0.938	0	50	ACAA	
NC(=O)Cc1cccs1	347395	UUPZTFTUZUQRQT-UHFFFAOYSA-N	141.195	0.776	0	50	ACAA	in-vitro
OCCCF	1846652	NLRJUIXKEMCEOH-UHFFFAOYSA-N	78.086	0.338	0	50	ACAA	
C=CC(=O)OC[C@@H](C)O	2020155	GWZMWHWAWHPNHN-RXMQYKEDSA-N	130.143	0.096	0	50	ACAA	in-vitro
CC(C)CN[C@@H]1CCS(=O)(=O)C1	3683866	QODRMDYLPGFPRH-MRVPVSSYSA-N	191.296	0.419	0	50	ACAA	in-vitro
CC(=O)[C@H](C)F	8698269	LJOQCXPELWJBRK-VKHMYHEASA-N	90.097	0.933	0	50	ACAA	in-vitro
O=c1[nH][nH]c(=O)c2ccccc12	12358759	KGLPWQKSKUVKMJ-UHFFFAOYSA-N	162.148	0.216	0	50	ACAA	in-vitro
CN(C)CC(C)(C)O	13355686	XTYRIICDYQTTTC-UHFFFAOYSA-N	117.192	0.319	0	50	ACAA	in-vitro
O=C(c1ccc[nH]1)N1CCNCC1	20213825	TXQFEINGSSZCCL-UHFFFAOYSA-N	179.223	0.060	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC[C@H](O)C1	38888249	OXQRLBFDJMSRMM-RQJHMYQMSA-N	158.197	0.711	0	50	ACAA	in-vitro
N[C@@H](CO)c1cccs1	41167002	KLKQAOHZFHBEIQ-YFKPBYRVSA-N	143.211	0.740	0	50	ACAA	
C[C@@H](C(=O)O)[C@@H]1CCCNC1	71773428	SYAXBEMNIXCDBQ-RNFRBKRXSA-N	157.213	0.707	0	50	ACAA	
C[C@@H](O)CCN(C)CCC(C)(C)O	129523645	KSAAUNIBBSNBKI-SECBINFHSA-N	189.299	0.850	0	50	ACAA	
C[C@H]1CNCC[C@@]1(C)O	159702900	HWLFFLCRXODCCY-NKWVEPMBSA-N	129.203	0.367	0	50	ACAA	
C1CC1N1C[C@H]2C[C@H]1CN2	242495346	GCEGIYRHAFVCGW-SVRRBLITSA-N	138.214	0.195	0	50	ACAA	
OC[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]32)[C@H]1CO	245228073	BBCVWBYIGLSLER-PQTSNVLCSA-N	192.258	0.821	0	50	ACAA	
N=C(N)[C@H]1C[C@H]2CC[C@H]1O2	251291307	NRXHPDIKEGUUDH-NGJCXOISSA-N	140.186	0.490	0	50	ACAA	
NC[C@H]1CC[C@H]2C[C@H]1CO2	675050661	GTLSBXFTMUDSLZ-CSMHCCOUSA-N	141.214	0.760	0	50	ACAA	
CC(C)c1nn(C)cc1-c1nn[nH]n1	888094246	AVNUNVWLARWUFV-UHFFFAOYSA-N	192.226	0.724	0	50	ACAA	
C[C@@H](CNC(=O)C1CC1)c1ncon1	1472029226	LVPJEXOUKQNJLU-LURJTMIESA-N	195.222	0.699	0	50	ACAA	
O=C1N[C@@H]2C[C@@H]2[C@@H]2C[C@@H]12	1775955237	JLZANEGAGSGWTF-SLPGGIOYSA-N	123.155	0.141	0	50	ACAA	
NC(=O)c1ccccc1O	2055	SKZKKFZAGNVIMN-UHFFFAOYSA-N	137.138	0.491	0	50	ACAA	endogenous,fda
Cn1c(=O)[nH]c(=O)c2ccccc21	175955	RWFOOMQYIRITHL-UHFFFAOYSA-N	176.175	0.227	0	50	ACAA	in-vitro
CC(=O)c1ccc(OCC(N)=O)cc1	269428	WNPYFCWDYCFXJA-UHFFFAOYSA-N	193.202	0.753	0	50	ACAA	in-vitro
Cn1ncc(Br)c1CN	2537528	STMQILHOIXHTQS-UHFFFAOYSA-N	190.044	0.641	0	50	ACAA	in-vitro
CSc1ncc(C(=O)O)cn1	4992759	BIJIAHGQTQWGJB-UHFFFAOYSA-N	170.193	0.897	0	50	ACAA	in-vitro
O=C1CCC[C@@H](C(=O)O)C1	5019352	WATQNARHYZXAGY-RXMQYKEDSA-N	142.154	0.830	0	50	ACAA	in-vitro
CCn1nc(C(=O)O)cc1C	8733281	DMGJEACTEOFQPI-UHFFFAOYSA-N	154.169	0.910	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@@]1(F)Cl	16159862	FOAOSDYEDASXTN-OKKQSCSOSA-N	138.525	0.996	0	50	ACAA	
CC[C@@H](N)c1cnn(C)c1	19090650	VVWSKQUHMPDXEV-SSDOTTSWSA-N	139.202	0.830	0	50	ACAA	in-vitro
O=C1CCC[C@H](CO)C1	20358126	OTZGKTIHFHBTGZ-LURJTMIESA-N	128.171	0.738	0	50	ACAA	
CCCc1cc(=O)[nH]c(N)n1	20595793	FSYKBAWAYYELHH-UHFFFAOYSA-N	153.185	0.305	0	50	ACAA	in-vitro
COC(=O)c1c(C)noc1N	21163839	SSWHJCSREUYXIA-UHFFFAOYSA-N	156.141	0.352	0	50	ACAA	in-vitro
O=C1N[C@@H](c2ccccc2)[C@H]1O	22061006	FBZSDKXFQUKDLD-JGVFFNPUSA-N	163.176	0.218	0	50	ACAA	in-vitro
CC(C)(N)C(C)(C)O	34723173	OZSQDNCDEHVGBC-UHFFFAOYSA-N	117.192	0.495	0	50	ACAA	in-vitro
NC[C@H](C(=O)O)C1CCCC1	44137413	IVWXKVVOMANSBP-ZETCQYMHSA-N	157.213	0.836	0	50	ACAA	
COCCN1CCC[C@]2(CCNC2)C1	72121916	BAFMMLHYUHAVQP-LLVKDONJSA-N	198.310	0.708	0	50	ACAA	
COC(=O)c1cnc(C)cc1N	88187489	PVOKIMNZYVHOJH-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	
Cc1nn2ncccc2c1C(=O)O	96321398	XDQNHPWJUJTRMS-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@H]2C(N)[C@@H]2C1	100005213	UWWZMHWHRBGMIT-RNFRBKRXSA-N	198.266	0.810	0	50	ACAA	
CCOC(=O)[C@@H]1OCCCC1=O	149200806	NDFQAZPUWNIQNX-SSDOTTSWSA-N	172.180	0.298	0	50	ACAA	
COC(=O)c1ncc2ccn(C)c2n1	238423500	SMRIESVATFIFGQ-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	
CC1(C)[C@@H](O)[C@@H]2CCN[C@@H]21	1857778410	HBXKQKMXSXOVSL-VQVTYTSYSA-N	141.214	0.365	0	50	ACAA	
Cc1nn(C)cc1CO	551301	LGRRIEHAGOJLFA-UHFFFAOYSA-N	126.159	0.221	0	50	ACAA	in-vitro
CC(=O)COC(C)=O	1640814	DBERHVIZRVGDFO-UHFFFAOYSA-N	116.116	0.139	0	50	ACAA	endogenous,in-man
CNCCCCCNC	1640921	BESLVGXJZXNIJE-UHFFFAOYSA-N	130.235	0.596	0	50	ACAA	
COC(=O)C1CCC(=O)CC1	1758609	BLYKGTCYDJZLFB-UHFFFAOYSA-N	156.181	0.919	0	50	ACAA	in-vitro
C[C@H](CCCC(C)(C)O)NCCO	1814627	HXHKBWXEXDBQRY-SECBINFHSA-N	189.299	0.898	0	50	ACAA	
Cc1[nH]cnc1C(=O)O	2004010	ULHLTDXPKWELHQ-UHFFFAOYSA-N	126.115	0.416	0	50	ACAA	in-vitro
CC(C)(C)S(N)(=O)=O	2391909	GWJSQKNYHPYZRN-UHFFFAOYSA-N	137.204	0.073	0	50	ACAA	in-vitro
CN(C)C/C=C/C(=O)O	2509474	ITGIYLMMAABTHC-ONEGZZNKSA-N	129.159	0.189	0	50	ACAA	in-vitro
O=C(O)C=C1CCOCC1	2599151	SSVVDDQZKYQWJI-UHFFFAOYSA-N	142.154	0.808	0	50	ACAA	in-vitro
OC[C@H]1CCC[C@@H]1O	2831284	UADBLZFWTJHOJC-RITPCOANSA-N	116.160	0.140	0	50	ACAA	
CCCNC(=O)[C@@H](N)C(C)C	11958243	ZJBQYKNGNZERTC-ZETCQYMHSA-N	158.245	0.496	0	50	ACAA	
CCOC(=O)[C@H](C)n1cc(N)cn1	12396522	RFLZQGPEWGGGQR-LURJTMIESA-N	183.211	0.589	0	50	ACAA	
O=C1NC[C@H](O)c2ccccc21	22060741	UZFDGRLSVITWJL-QMMMGPOBSA-N	163.176	0.463	0	50	ACAA	in-vitro
Cc1noc(CC2CCNCC2)n1	42384040	JFWWSIFIEJXLMW-UHFFFAOYSA-N	181.239	0.920	0	50	ACAA	
Nc1cn2nc(Cl)ccc2n1	49582316	VEHNVCGISXDBIG-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
CCCN1CC[C@H]1C(=O)O	62710211	ODBYTJNDVJFYSS-LURJTMIESA-N	143.186	0.555	0	50	ACAA	in-vitro
COC(=O)Cc1ncc(F)cn1	82046619	JODHCGJCZNBUGB-UHFFFAOYSA-N	170.143	0.331	0	50	ACAA	
CC(C)(C)OC(=O)N1CC(=O)CC1=O	100079279	JWMCWFLHZICZQD-UHFFFAOYSA-N	199.206	0.723	0	50	ACAA	in-vitro
CS[C@@]1(CO)[C@H]2C=C[C@H]1CC2=O	104300495	GSEBPVWTCFXEHZ-ACLDMZEESA-N	184.260	0.856	0	50	ACAA	
c1nc2c(n1C1CNC1)CCCC2	127327136	MUMSPLPJDSQQIC-UHFFFAOYSA-N	177.251	0.906	0	50	ACAA	
COC1CC2(C1)C[C@@H]2N	234678649	JZVQFEDRNUXGLW-HUDPQJTASA-N	127.187	0.513	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)S	239310323	IIZLNWRFIFLOOT-VWDOSNQTSA-N	198.243	0.966	0	50	ACAA	
N[C@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	250624995	BBLGFSOKWOCPFL-ZTYPAOSTSA-N	127.187	0.105	0	50	ACAA	in-vitro
O=C1N[C@@H]2C3[C@H]4C=CC(C=C[C@@H]34)[C@H]12	254524323	MWRCOYWVZAPHAG-XWGRQVGWSA-N	173.215	0.719	0	50	ACAA	
C[C@@H]1O[C@H](C)C[C@@H]1N	307600376	QWPJBFFXUSOVHB-SRQIZXRXSA-N	115.176	0.511	0	50	ACAA	in-vitro
C1COC2CC(C2)N1	601014792	KORRWDHEPGILAU-UHFFFAOYSA-N	113.160	0.137	0	50	ACAA	
C=CC(=O)NC[C@@H]1C[C@@H]2COC[C@@H]2O1	724568503	JOUSNGYZGNYCOD-VGMNWLOBSA-N	197.234	0.093	0	50	ACAA	
O=Cc1ccc(N2CC[C@H]2C(=O)O)o1	725345037	DFOBBFLAASFWQI-ZETCQYMHSA-N	195.174	0.755	0	50	ACAA	
Cc1nn2cc[nH]c(=O)c2c1C(=O)O	1535425042	USFHHOVLNCBGTP-UHFFFAOYSA-N	193.162	0.029	0	50	ACAA	
C[C@H]1CNCC[S@]1(=N)=O	1857783952	UXIRIWOEIZOFRL-CDUCUWFYSA-N	148.231	0.025	0	50	ACAA	
C[C@H](O)Cc1nnnn1CC1CC1	1875319426	CAKTUJMNUVPQOG-LURJTMIESA-N	182.227	0.006	0	50	ACAA	
Nc1cc(N)cc(N)c1	133679	RPHKINMPYFJSCF-UHFFFAOYSA-N	123.159	0.433	0	50	ACAA	in-vitro
O=Cc1ccccn1	158582	CSDSSGBPEUDDEE-UHFFFAOYSA-N	107.112	0.894	0	50	ACAA	in-vitro
O=C(O)[C@@H](O)Cc1ccccc1	388089	VOXXWSYKYCBWHO-QMMMGPOBSA-N	166.176	0.675	0	50	ACAA	endogenous,in-man
NC(=O)c1ccnc(Cl)n1	1690465	UXXQEVFRPLIOHJ-UHFFFAOYSA-N	157.560	0.229	0	50	ACAA	in-vitro
C[C@@H](F)C(=O)O	1736841	ZVZPFTCEXIGSHM-UWTATZPHSA-N	92.069	0.429	0	50	ACAA	in-vitro
COC(=O)N1CC1	2031497	UYCMTEJRGMIQLS-UHFFFAOYSA-N	101.105	0.068	0	50	ACAA	
COc1cccc([C@H](N)C(=O)O)c1	4203230	UMKVNPOZWRHJPM-QMMMGPOBSA-N	181.191	0.780	0	50	ACAA	biogenic,in-vitro
CCOC(=O)C[C@H](C)N	5020034	HHIOOBJZIASBFF-YFKPBYRVSA-N	131.175	0.287	0	50	ACAA	in-vitro
COc1cccc(-c2n[nH]c(=O)[nH]2)c1	6556109	MJGHUHSYUNRAED-UHFFFAOYSA-N	191.190	0.774	0	50	ACAA	
NCCc1csc(N)n1	13726815	AWGAMNRCCCIYLX-UHFFFAOYSA-N	143.215	0.227	0	50	ACAA	in-vitro
COc1ccccc1O[C@@H](C)C(N)=O	14006779	UBHMNJOIIVFKTM-ZETCQYMHSA-N	195.218	0.948	0	50	ACAA	
C[C@H](N)CCn1cccn1	19088489	IWZKYTFDBARHKM-ZETCQYMHSA-N	139.202	0.620	0	50	ACAA	in-vitro
Cc1nc(C=O)co1	20443727	ARAUEWKXKTYCHZ-UHFFFAOYSA-N	111.100	0.796	0	50	ACAA	in-vitro
O=C(O)CC(=O)C(F)(F)F	22011090	LIQBKSIZAXKCPA-UHFFFAOYSA-N	156.059	0.593	0	50	ACAA	
CCc1n[nH]c(CC)n1	34577326	UGERGYDWQOPISO-UHFFFAOYSA-N	125.175	0.930	0	50	ACAA	in-vitro
CON(C)C(=O)c1c(C)noc1C	58308864	KDTAZFGYSUJHGA-UHFFFAOYSA-N	184.195	0.925	0	50	ACAA	in-vitro
Cc1cnc([C@@H]2CCNC2)[nH]1	82841071	CKXAPDZJOITDJS-SSDOTTSWSA-N	151.213	0.795	0	50	ACAA	
CCN1C[C@@H]2C[C@H]1CN2	91351523	JHJSEBFGEBLLQN-BQBZGAKWSA-N	126.203	0.052	0	50	ACAA	
CN1[C@H]2CC[C@H]1CNC2	100043318	OFNWMZRPXFBZPX-BQBZGAKWSA-N	126.203	0.052	0	50	ACAA	in-vitro
O[C@H]1[C@H]2[C@H]3[C@H]4[C@H]3[C@H]1[C@H]1[C@H]2[C@@H]41	247717002	OBPQREKYKZQVQV-RXBPUJGPSA-N	134.178	0.345	0	50	ACAA	
CN(C)CC(=O)N[C@H]1CC[C@H](F)C1	306544970	ZTTWXOSKOPRNHF-YUMQZZPRSA-N	188.246	0.555	0	50	ACAA	
O[C@H]1CNC2(CCC2)C1	687824654	XOVBBFFCGZNKSI-ZCFIWIBFSA-N	127.187	0.263	0	50	ACAA	
C[C@@]1(N)CCO[C@@]12CC2(F)F	1535645634	LXHCNMXXGMVANQ-RITPCOANSA-N	163.167	0.902	0	50	ACAA	
CC(=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21	1857724755	BISFNTPQWMVYJT-UTLUCORTSA-N	199.250	0.005	0	50	ACAA	
CC(=O)SC[C@@H](C)C(=O)O	135387	VFVHNRJEYQGRGE-SCSAIBSYSA-N	162.210	0.987	0	50	ACAA	in-vitro
Cn1nnc2cc(C=O)ccc21	158985	IPVPVOVAJDRRAK-UHFFFAOYSA-N	161.164	0.781	0	50	ACAA	in-vitro
COC(=O)c1ccc(C(=N)N)cc1	1433249	RBAKRWBISSQANO-UHFFFAOYSA-N	178.191	0.757	0	50	ACAA	in-vitro
NC[C@H](O)c1cccc(F)c1	2010922	KLIPUNKCUPNMHM-QMMMGPOBSA-N	155.172	0.818	0	50	ACAA	in-vitro
N[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O	2512434	FCYFJGGJCJDCPB-WNJXEPBRSA-N	153.181	0.220	0	50	ACAA	in-vitro
CCn1cc(N)c(C)n1	2558419	WBEDVSWPSZQPQZ-UHFFFAOYSA-N	125.175	0.794	0	50	ACAA	in-vitro
CC(=O)NCC1CCNCC1	4312805	CFRYMBOECAAAQY-UHFFFAOYSA-N	156.229	0.122	0	50	ACAA	in-vitro
Nc1cccc2[nH]c(=O)oc12	11632527	CLCPWTXGFUIRJE-UHFFFAOYSA-N	150.137	0.703	0	50	ACAA	in-vitro
Cc1nnnn1-c1cccc(O)c1	12427729	ZNAULYCHNQCCGW-UHFFFAOYSA-N	176.179	0.676	0	50	ACAA	in-vitro
CNCC1(CO)CCCC1	19091446	SULZFQBYJXFVTO-UHFFFAOYSA-N	143.230	0.759	0	50	ACAA	in-vitro
OCCOC1CCCC1	20283480	GEPSFEKIUIROFF-UHFFFAOYSA-N	130.187	0.938	0	50	ACAA	in-vitro
Nc1nc(N2CCCCC2)n[nH]1	21658264	NYFADZKSTISBBK-UHFFFAOYSA-N	167.216	0.377	0	50	ACAA	
O=C(O)c1nnc(C2CC2)o1	36155273	GZMFIQIOTMAYOP-UHFFFAOYSA-N	154.125	0.645	0	50	ACAA	in-vitro
CON(C)C(=O)N(C)OC	38312178	BXBKNWRSAAAPKG-UHFFFAOYSA-N	148.162	0.093	0	50	ACAA	in-vitro
Cc1cccnc1C(=N)N	39049963	ZDVYNLMGTQWKQV-UHFFFAOYSA-N	135.170	0.674	0	50	ACAA	in-vitro
COCc1n[nH]c(Br)n1	42384198	KMKCULBLUKSXDU-UHFFFAOYSA-N	192.016	0.714	0	50	ACAA	in-vitro
Fc1cc(Cl)cn2nnnc12	65337215	SIXCVUKMJUBOTP-UHFFFAOYSA-N	172.550	0.917	0	50	ACAA	in-vitro
CCCc1cc(=O)n2nc(C)nc2[nH]1	100125485	VTTFXMKEDKMVDG-UHFFFAOYSA-N	192.222	0.679	0	50	ACAA	
COc1cc(C(=O)O)cc(C=O)c1O	219725591	NVMAXLFQPXSKTG-UHFFFAOYSA-N	196.158	0.912	0	50	ACAA	
CCO[C@@H]1C[C@H](N)[C@H]1OC	238853981	LYTAJHREUJLHGP-RRKCRQDMSA-N	145.202	0.138	0	50	ACAA	in-vitro
O[C@@H]1[C@H]2C[C@H]3[C@H]1[C@H]1[C@@H]2C[C@H]3[C@H]1O	254683412	SPKXYVYIEGWWOZ-UJPDMBFSSA-N	166.220	0.240	0	50	ACAA	
CCO[C@@H]1CCN[C@H]1C	601012361	BMIFAMPFDDQXJO-NKWVEPMBSA-N	129.203	0.773	0	50	ACAA	
CCO[C@H]1CCN[C@@H]1C	601012363	BMIFAMPFDDQXJO-RQJHMYQMSA-N	129.203	0.773	0	50	ACAA	
CC[C@](C)(N)CNC(=O)NC(C)C	725254988	MKINUHROTROFJV-VIFPVBQESA-N	187.287	0.821	0	50	ACAA	
O=C(O)c1cc(C2CNC2)no1	1772717183	DREOKDJWILQADL-UHFFFAOYSA-N	168.152	0.060	0	50	ACAA	
O=C1CCC[C@@H]([C@H](O)C(F)(F)F)N1	1857784140	DSRRFJNKYOXHPL-NJGYIYPDSA-N	197.156	0.578	0	50	ACAA	
O=C1NC(=O)C2(CCCCCC2)N1	39914	DEXMKKYRTKSOCW-UHFFFAOYSA-N	182.223	0.919	0	50	ACAA	in-vitro
O=C(O)COC(=O)c1cccnc1	154486	SROFPEHSSYUWME-UHFFFAOYSA-N	181.147	0.323	0	50	ACAA	
CC(C)(C)NCCO	1718827	IUXYVKZUDNLISR-UHFFFAOYSA-N	117.192	0.367	0	50	ACAA	in-vitro
Cc1n(C)cc[n+]1C	2510895	KCUGPPHNMASOTE-UHFFFAOYSA-N	111.168	0.158	0	50	ACAA	
CNCCS(=O)(=O)c1ccccc1	2576554	PZBLTCZCXLHCIW-UHFFFAOYSA-N	199.275	0.680	0	50	ACAA	in-vitro
CN(C)C(C)(C)C(=O)O	5350624	NTWMEKOIKAVWGG-UHFFFAOYSA-N	131.175	0.411	0	50	ACAA	biogenic,in-vitro
Cn1c(=O)oc2ccc(C(=O)O)cc21	13536100	LCLAZLIVBFONSJ-UHFFFAOYSA-N	193.158	0.830	0	50	ACAA	
OCCNc1ccncc1	15443514	MGSLNQCOIOCSBQ-UHFFFAOYSA-N	138.170	0.486	0	50	ACAA	in-vitro
Nc1ccc(N2CCOCC2)nc1	18217799	VVTSPTCBHTWXMD-UHFFFAOYSA-N	179.223	0.500	0	50	ACAA	in-vitro
N[C@H]1CN2CCC1CC2	19202664	REUAXQZIRFXQML-ZETCQYMHSA-N	126.203	0.039	0	50	ACAA	in-vitro
CO[C@H](C)c1nnc(N)s1	39140542	VZQPBOQSEQUOBJ-GSVOUGTGSA-N	159.214	0.828	0	50	ACAA	in-vitro
CCOC(=O)c1n[nH]cc1C	39643159	QIBGZMYYGTXSQD-UHFFFAOYSA-N	154.169	0.895	0	50	ACAA	in-vitro
CC1(C)CN(C2CNC2)CCO1	54931442	DIGSBBPPVGGUID-UHFFFAOYSA-N	170.256	0.069	0	50	ACAA	
OC1C[C@H]2CNC[C@@H](C1)C2	75528231	DKEPUCOVORWHMN-DHBOJHSNSA-N	141.214	0.367	0	50	ACAA	
CC(C)C1(O)COC1	84327119	HLOJLRDIFJLMLG-UHFFFAOYSA-N	116.160	0.404	0	50	ACAA	in-vitro
O=c1c(O)c[nH]cc1F	104609045	WODWCLWXVKUZSE-UHFFFAOYSA-N	129.090	0.220	0	50	ACAA	in-vitro
CN1C[C@H](N)CC1(C)C	141685258	WJUYMWGBEFFRMR-ZCFIWIBFSA-N	128.219	0.428	0	50	ACAA	
C[C@@H]1CC[C@@H](O)[C@@H](N)C1	166921353	YUUPBWOVKNLYIW-DSYKOEDSSA-N	129.203	0.495	0	50	ACAA	in-vitro
O=C1N[C@@H](c2ccccc2)C[C@H]1O	196273780	DOPBZSBDIOOTRP-RKDXNWHRSA-N	177.203	0.609	0	50	ACAA	
Cc1[nH]nc2c1C[C@@H](N)CC2	219212509	PWVFXOOSNKHFSX-LURJTMIESA-N	151.213	0.534	0	50	ACAA	
COC(=O)[C@H]1CCCc2nccn21	238326084	QQKBTWBZTHSNAH-SSDOTTSWSA-N	180.207	0.934	0	50	ACAA	
NC[C@H]1CC2(CC2)CO1	536957875	KUHIIBZROYQZJN-ZCFIWIBFSA-N	127.187	0.514	0	50	ACAA	
C[C@@H]1CC[C@@H](N2CCC(=O)CC2)CN1	669382985	QGRHQSMFAVDLJV-NXEZZACHSA-N	196.294	0.792	0	50	ACAA	
C=CC(=O)N[C@@H]1Cc2cncn2C1	863970854	WSHNKCHZHMXVDU-SSDOTTSWSA-N	177.207	0.110	0	50	ACAA	
NS(=O)(=O)c1ccc(Cl)cc1	4726	HHHDJHHNEURCNV-UHFFFAOYSA-N	191.639	0.987	0	50	ACAA	world
Cc1cc(N)nc(C)n1	154449	BJJDXAFKCKSLTE-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
Nc1n[nH]c2ncccc12	168464	LUAQTQAFUORQHV-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
CCOC(=O)C(=O)Cc1cnccn1	1676254	MBPWCGPRDVPCFM-UHFFFAOYSA-N	194.190	0.151	0	50	ACAA	
CC1(C)NC(=O)[C@H]2C[C@]21C	1711567	WYNYHWDCLXGEKC-SVGQVSJJSA-N	139.198	0.921	0	50	ACAA	
CC(=O)c1c[nH]c(=O)nc1C	20342910	MNKYGEOXVDIMHG-UHFFFAOYSA-N	152.153	0.281	0	50	ACAA	in-vitro
CCOC(=O)[C@@]1(C)CCCNC1	21987547	LNANFKKPVLUIBX-VIFPVBQESA-N	171.240	0.939	0	50	ACAA	in-vitro
C/C=C1\N=C(C)OC1=O	25623898	OLVJRXINPGVCMV-HYXAFXHYSA-N	125.127	0.865	0	50	ACAA	
COCc1ncc(F)c(=O)[nH]1	32914838	AUVNQKRSIVTLIL-UHFFFAOYSA-N	158.132	0.055	0	50	ACAA	
c1cnn([C@H]2CCNC2)c1	47218684	ZUZKWDPTWJFIPQ-ZETCQYMHSA-N	137.186	0.418	0	50	ACAA	in-vitro
COc1cc(C=O)n(C)n1	143849363	PRDYUGCCINKGMR-UHFFFAOYSA-N	140.142	0.241	0	50	ACAA	in-vitro
CCOC(=O)c1nc(N)ncc1C	170602837	MPVMKLSEOBLSHV-UHFFFAOYSA-N	181.195	0.544	0	50	ACAA	in-vitro
CC[C@@H]1CNC[C@H](C)[S@@]1=O	203762070	HRXGNKLLVIMNOT-PJKMHFRUSA-N	161.270	0.505	0	50	ACAA	in-vitro
CN1CCC[C@H]1[C@H]1CCCN1	238854722	OWKCKFLYGJEUPI-BDAKNGLRSA-N	154.257	0.833	0	50	ACAA	
COC1(C)CN(c2ccnc(N)n2)C1	307346710	XAVIGDLNHJZNRG-UHFFFAOYSA-N	194.238	0.284	0	50	ACAA	
O=C(CO)N[C@@H]1CCCC[C@H]1F	307622063	PLBPLKCVGFLEMA-RNFRBKRXSA-N	175.203	0.376	0	50	ACAA	
OCCCN1CCC=C(F)C1	335624977	XZUOXZQHCOBTEZ-UHFFFAOYSA-N	159.204	0.928	0	50	ACAA	
N[C@@H]1CC[C@@H]2C[C@@H]2CC[C@@H]1O	536956503	XIRVPCRODSENPT-XAVMHZPKSA-N	155.241	0.885	0	50	ACAA	
CCN1CC[C@@H](F)[C@H](N)C1	662323391	QFVRGYNAGDSFHX-RNFRBKRXSA-N	146.209	0.377	0	50	ACAA	
COC[C@]12CCO[C@H]1CNC2	1875338574	CHHYVXFYKYNENK-JGVFFNPUSA-N	157.213	0.011	0	50	ACAA	
O=C(O)c1cn(-c2ccccc2)nn1	127683	IVDBIFHDJPMBFG-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	
COc1ccnc(C(=O)O)c1	2456124	UELRAKDBDJRXST-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	
C[C@H](N)C1CC1	4801763	IXCXVGWKYIDNOS-BYPYZUCNSA-N	85.150	0.744	0	50	ACAA	in-vitro
Nc1n[nH]c(C(=O)O)c1Cl	5387413	MWZRQELJATZCTO-UHFFFAOYSA-N	161.548	0.344	0	50	ACAA	in-vitro
COc1cccc2c1OC[C@H](N)C2	16083007	YPFAOXHRMCVHOP-MRVPVSSYSA-N	179.219	0.957	0	50	ACAA	in-vitro
CNCCNCc1ccccc1	32629249	HUQLOABSMDKQBW-UHFFFAOYSA-N	164.252	0.996	0	50	ACAA	in-vitro
CC(=O)CC(=O)C(F)F	100021058	XUGVULWHXORSOM-UHFFFAOYSA-N	136.097	0.800	0	50	ACAA	
C[C@@H](NC(=O)NC1CC1)c1nnc[nH]1	223565473	LVCKVOOKZJWJDR-RXMQYKEDSA-N	195.226	0.327	0	50	ACAA	
O=C(O)c1ccc2[nH]c(=O)[nH]c2c1F	238659923	MUNCENINHOBDAN-UHFFFAOYSA-N	196.137	0.694	0	50	ACAA	
C=CC(=O)N1CCN(C)C(=O)[C@@H]1CC	952884964	WDOUTECLHSLJNJ-QMMMGPOBSA-N	196.250	0.252	0	50	ACAA	
O=C(O)[C@H]1CNC2(CCOCC2)C1	1772716958	ITWKMEOIZXRHQD-SSDOTTSWSA-N	185.223	0.230	0	50	ACAA	
CN1CC=CC[C@H]1CC(=O)O	1772717039	PGIFXPZKGVORCD-ZETCQYMHSA-N	155.197	0.721	0	50	ACAA	
CCOC(=O)Cn1nccc1C(=O)O	1857780483	KBZXCAWQZFGPSE-UHFFFAOYSA-N	198.178	0.144	0	50	ACAA	
CC(=O)CSc1n(C)cc[n+]1C	13518	VQLITXBUXQZTRP-UHFFFAOYSA-N	185.272	0.531	0	50	ACAA	in-vitro
CN1CCC[C@H](CO)C1	507888	UGXQXVDTGJCQHR-ZETCQYMHSA-N	129.203	0.321	0	50	ACAA	in-vitro
CCn1cc(C(=O)O)c(C)n1	784469	DTJLXXLXQPOQBZ-UHFFFAOYSA-N	154.169	0.910	0	50	ACAA	in-vitro
c1cnoc1	1420779	CTAPFRYPJLPFDF-UHFFFAOYSA-N	69.063	0.675	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@@H](C(=O)O)C1	1682196	FVUHGTQDOMGZOT-RITPCOANSA-N	172.180	0.660	0	50	ACAA	in-vitro
CN(C)c1ccc(C(=O)O)cn1	1734973	XWMLEYINWKGSAC-UHFFFAOYSA-N	166.180	0.846	0	50	ACAA	biogenic,in-vitro
COC(=O)c1cc(N)cn1C	2244315	DXQCQLJXMICOKQ-UHFFFAOYSA-N	154.169	0.394	0	50	ACAA	in-vitro
CCOC(=O)c1cnns1	2571484	IVZZCUPPIUETNY-UHFFFAOYSA-N	158.182	0.715	0	50	ACAA	in-vitro
O=c1[nH]cnc2[nH]c(=S)[nH]c12	4429562	BGSBOXCITZLNQI-UHFFFAOYSA-N	168.181	0.309	0	50	ACAA	in-vitro
CCNC(=O)C(F)(F)F	5471984	SVEZGQGDAZLHQG-UHFFFAOYSA-N	141.092	0.685	0	50	ACAA	
CCCN1CCC(O)CC1	13546131	BUGNITMKWYOPCU-UHFFFAOYSA-N	143.230	0.853	0	50	ACAA	in-vitro
O=C1NCCN[C@H]1c1cccc(F)c1	19088696	JIUBPDWZQUSIFY-VIFPVBQESA-N	194.209	0.586	0	50	ACAA	in-vitro
NCc1ncn2ccccc12	24727798	KCMKFQNEDVUKSN-UHFFFAOYSA-N	147.181	0.793	0	50	ACAA	in-vitro
O=S1(=O)C=CC=CC=C1	45070085	LYWWPHRTUAGKIZ-UHFFFAOYSA-N	142.179	0.998	0	50	ACAA	
Cc1[nH]cnc1CN1CCC(N)CC1	74245741	AQCOIWGWWZFIND-UHFFFAOYSA-N	194.282	0.641	0	50	ACAA	
O=S1(=O)[C@H]2C=CC=C[C@H]1C=C2	101036691	OVZVXDPTHHIKNE-YUMQZZPRSA-N	168.217	0.834	0	50	ACAA	
C[C@H]1CN2C[C@H](C)OB(O1)O[C@H](C)C2	169743133	IWKGJTDSJPLUCE-XHNCKOQMSA-N	199.059	0.516	0	50	ACAA	
CN1CC[C@](O)([C@H](N)C2CCC2)C1	958528790	VJDDISPOJNVRRR-NXEZZACHSA-N	184.283	0.180	0	50	ACAA	
OC[C@H]1CCCO1	157471	BSYVTEYKTMYBMK-RXMQYKEDSA-N	102.133	0.158	0	50	ACAA	endogenous,in-man
O=C(O)[C@@H](O)c1cccc(O)c1	395643	OLSDAJRAVOVKLG-ZETCQYMHSA-N	168.148	0.510	0	50	ACAA	endogenous,in-man
Cc1cc[n+](C)n1C	406643	DTUDMIINCAAINX-UHFFFAOYSA-N	111.168	0.158	0	50	ACAA	
Cn1c(CO)nc2cc(N)ccc21	432229	ZPELHGDYBGCOKX-UHFFFAOYSA-N	177.207	0.648	0	50	ACAA	
CC(=O)[C@@H](C)CO	1690992	VVSRECWZBBJOTG-BYPYZUCNSA-N	102.133	0.204	0	50	ACAA	in-vitro
CC(C)(C)OC[C@@H](N)C(=O)O	2168273	DDCPKNYKNWXULB-RXMQYKEDSA-N	161.201	0.213	0	50	ACAA	in-vitro
NNc1ccc(C(=O)O)cn1	2510805	HBBSDZXXUIHKJE-UHFFFAOYSA-N	153.141	0.065	0	50	ACAA	in-vitro
CCC[n+]1ccn(C)c1	2510894	WVDDUSFOSWWJJH-UHFFFAOYSA-N	125.195	0.723	0	50	ACAA	in-vitro
CC(=O)NC[C@@H]1CCCNC1	6856975	TXZBOHMPGYOABD-MRVPVSSYSA-N	156.229	0.122	0	50	ACAA	in-vitro
Nc1nnc([C@H]2CCCO2)o1	19279677	SGIYQJYIQHIAKP-SCSAIBSYSA-N	155.157	0.503	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)c1ccc(F)cc1	20247034	MWURXQVPORPSQD-QMMMGPOBSA-N	183.182	0.999	0	50	ACAA	in-vitro
CC1=CCNCC1	33791157	IZGVOANXLNJMDM-UHFFFAOYSA-N	97.161	0.926	0	50	ACAA	in-vitro
COC(=O)c1cc(C=O)on1	39112812	RSOKVJLXFFQLLB-UHFFFAOYSA-N	155.109	0.274	0	50	ACAA	in-vitro
CN1Cc2ccc(N)cc2C1=O	44682223	CDYSDJOORITTLL-UHFFFAOYSA-N	162.192	0.854	0	50	ACAA	in-vitro
O[C@@H]1CCOC[C@H]2C[C@@H]21	45070179	IQTOQSMCARQCRS-DSYKOEDSSA-N	128.171	0.404	0	50	ACAA	
c1ccc(O[C@H]2CCNC2)nc1	51868129	FOZWWJMAFNEKFU-QMMMGPOBSA-N	164.208	0.822	0	50	ACAA	in-vitro
O=C(O)c1ncnc2[nH]ccc12	72120002	CSVBAOOXLRAOLW-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
O=C1CNCCN1c1ccccc1	95082630	YWUNGYFXNDOGNZ-UHFFFAOYSA-N	176.219	0.623	0	50	ACAA	in-vitro
CNC(=O)NCCN1CCCC1	135893154	AFWXOCILGKTSBW-UHFFFAOYSA-N	171.244	0.011	0	50	ACAA	
CCOC(=O)c1cc2n(n1)CCCN2	232308223	KXZOQAZSLXZMRC-UHFFFAOYSA-N	195.222	0.875	0	50	ACAA	in-vitro
NCc1nc(C(F)F)no1	258454925	GKNYWIYGASOPER-UHFFFAOYSA-N	149.100	0.466	0	50	ACAA	
Cn1ncc(C(=O)OC(C)(C)C)c1N	334163884	UKOLQKUQAVJWBA-UHFFFAOYSA-N	197.238	0.958	0	50	ACAA	
COC(=O)[C@]1(F)CNC[C@@H]1C1CC1	689480764	FIZMHYWWYFOCDY-APPZFPTMSA-N	187.214	0.497	0	50	ACAA	
CN1CCC(O)(C2(C(=O)O)CC2)CC1	958647447	GZVSNKOHWPYBTL-UHFFFAOYSA-N	199.250	0.308	0	50	ACAA	
N=C1NC(=N)c2ccccc21	388558	RZVCEPSDYHAHLX-UHFFFAOYSA-N	145.165	0.941	0	50	ACAA	in-vitro
COC(=O)[C@H]1OC(C)(C)O[C@@H]1C	391134	AELKYRWKHKGMAD-RITPCOANSA-N	174.196	0.699	0	50	ACAA	
CCOC(=O)C(C)(C)O	395638	GFUIDHWFLMPAGY-UHFFFAOYSA-N	132.159	0.320	0	50	ACAA	in-vitro
C[C@@]12CC[C@@H](O1)[C@H]1CNC[C@H]12	399245	FYLPMLURDDXKQU-KDXUFGMBSA-N	153.225	0.773	0	50	ACAA	
CCOCCOCCOC	2040081	CNJRPYFBORAQAU-UHFFFAOYSA-N	148.202	0.686	0	50	ACAA	in-vivo
Nc1ccc(O)cc1C(=O)O	2166823	HYNQTSZBTIOFKH-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NCCC(=O)O	2168264	WCFJUSRQHZPVKY-UHFFFAOYSA-N	189.211	0.986	0	50	ACAA	
O=C(O)C1=NO[C@@H]2CCC[C@H]12	4290072	KQTVLXDCOVTAKY-CRCLSJGQSA-N	155.153	0.626	0	50	ACAA	
Nc1ccc2c(c1N)OCCO2	6392421	WFWLTLOQUABGLN-UHFFFAOYSA-N	166.180	0.622	0	50	ACAA	in-vitro
Cc1nc[nH]c(=O)c1Br	8830444	BIJQLSJJQJIFCL-UHFFFAOYSA-N	189.012	0.841	0	50	ACAA	in-vitro
NCCc1nccs1	11886332	TWZOYAWHWDRMEZ-UHFFFAOYSA-N	128.200	0.644	0	50	ACAA	in-vitro
CC(C)N1CC[C@H](CN)C1	11891188	DJCJZTOPDLHBRF-MRVPVSSYSA-N	142.246	0.675	0	50	ACAA	in-vitro
COC(=O)c1ccnc(OC)c1	12471426	KVFSHVOCUQNUNV-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
CN[C@H](C)CC(=O)O	13347076	VWQSQYOPIHNGBY-SCSAIBSYSA-N	117.148	0.069	0	50	ACAA	in-vitro
CCN1CC[C@@H](CO)C1	19091617	OQESQLHTMOOSST-SSDOTTSWSA-N	129.203	0.321	0	50	ACAA	in-vitro
N[C@H]1CCCN(C(=O)C2CC2)C1	20160236	WLLZJPLISPRNPJ-QMMMGPOBSA-N	168.240	0.346	0	50	ACAA	in-vitro
CN/C(C)=C/C(=O)OC	100014265	QAKYFFYZPIPLDN-SNAWJCMRSA-N	129.159	0.283	0	50	ACAA	
NC1C[C@@H]2C[C@H]2C1	102241312	HAEHSFVDBQNHOX-WHFBIAKZSA-N	97.161	0.744	0	50	ACAA	in-vitro
OC[C@@H]1CCC2(C1)OCCO2	113674822	CPDKZDDXSOESII-SSDOTTSWSA-N	158.197	0.522	0	50	ACAA	
O=C1N[C@H](C2CC2)C12CCOCC2	238853717	KLJUAUCVEIRHJO-MRVPVSSYSA-N	181.235	0.692	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCN1C[C@H]1CCCO1	241124155	JGADCMRSMTUHQH-BDAKNGLRSA-N	199.250	0.413	0	50	ACAA	
O=C(O)c1cnc([C@H]2CCCN2)nc1	757069720	IGCWYTMDOKTHEI-SSDOTTSWSA-N	193.206	0.599	0	50	ACAA	
COc1cc([S@](=O)O)ccn1	1535370279	UYKROHVJPFCROQ-UHFFFAOYSA-N	173.193	0.671	0	50	ACAA	
COC(=O)[C@@]1(N)[C@@H](C)[C@H]1C	1536221393	AUGITUAZHQHARF-KCQQBQQISA-N	143.186	0.143	0	50	ACAA	
C[C@@H]1CCN=C(NC[C@H]2C[C@H](O)C2)N1	1875280680	QYIASHFBHLDFGP-IWSPIJDZSA-N	197.282	0.085	0	50	ACAA	
Cc1ccccc1OC[C@@H](O)CO	154957	JWDYCNIAQWPBHD-VIFPVBQESA-N	182.219	0.727	0	50	ACAA	world
COC(=O)c1cc(C)on1	158684	MVHHQOCEOUNTID-UHFFFAOYSA-N	141.126	0.770	0	50	ACAA	in-vitro
Cc1cc(C)[n+](C)n1C	406359	ZMKHDVWIHTXNTM-UHFFFAOYSA-N	125.195	0.466	0	50	ACAA	
O=C(O)CN1CCCCCC1	3881157	VVKHVWUCJZPGJH-UHFFFAOYSA-N	157.213	0.947	0	50	ACAA	in-vitro
CCN(CC)c1nc(C)cc(=O)[nH]1	5294945	NQCPECCCWDWTJJ-UHFFFAOYSA-N	181.239	0.925	0	50	ACAA	in-vitro
O=C(CO)c1ccccc1	6116374	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	136.150	0.862	0	50	ACAA	biogenic,in-vitro
Nc1cccc(N2CCNCC2)c1	8418343	XMVRISGEQIGXJB-UHFFFAOYSA-N	177.251	0.678	0	50	ACAA	
O=Cc1ccon1	20417648	WNVZOHNNPDZYFN-UHFFFAOYSA-N	97.073	0.487	0	50	ACAA	in-vitro
CN1CCC2(CC1)CNCCO2	28521476	ORNYXYUMLMRMFR-UHFFFAOYSA-N	170.256	0.071	0	50	ACAA	
O=C1NC(=O)c2cc(O)ccc21	39017409	NHXFINXXELODNV-UHFFFAOYSA-N	163.132	0.276	0	50	ACAA	in-vitro
CCNC(=O)Cn1cccn1	41367168	LBRPJHOKKFSZJS-UHFFFAOYSA-N	153.185	0.019	0	50	ACAA	in-vitro
COCCC1(N)CC1	54404910	JNXFZENQJRJCPG-UHFFFAOYSA-N	115.176	0.514	0	50	ACAA	in-vitro
CC1(C)NCCN2C(=O)CS[C@H]21	55152992	SZKGBSCQYWWPMO-ZETCQYMHSA-N	186.280	0.270	0	50	ACAA	
CNc1ccnnc1	113080269	IYYGTADJURIVJO-UHFFFAOYSA-N	109.132	0.518	0	50	ACAA	
Oc1cc(O)nc(C(F)F)n1	118071034	XPQIEWVNVRVIHS-UHFFFAOYSA-N	162.095	0.825	0	50	ACAA	
CNC(=O)c1cccn2ccnc12	169931217	MMSFVFQMASCFAT-UHFFFAOYSA-N	175.191	0.694	0	50	ACAA	
N[C@H]1[C@H]2CC[C@H]3[C@H]2[C@@H]2[C@@H]1CC[C@H]2[C@@H]3N	257355790	CRWVMKXCOPKRJS-TVBNVHSDSA-N	192.306	0.953	0	50	ACAA	
NCC12CC(C1)C2	257936890	CMTDDETYQKOUFZ-UHFFFAOYSA-N	97.161	0.745	0	50	ACAA	
CCCNC(=O)NC[C@@](C)(N)CC	725254882	IJBISFHXLRITPE-VIFPVBQESA-N	187.287	0.823	0	50	ACAA	
NS(=O)(=O)C[C@H]1CCC[C@@H](F)C1	1535543386	GBSFVUCIYPJREN-NKWVEPMBSA-N	195.259	0.803	0	50	ACAA	
Cc1cc2c(cn1)CN(C(=O)CO)C2	1857714945	UIHCBHBOJNYOJT-UHFFFAOYSA-N	192.218	0.225	0	50	ACAA	
CCOC(=O)C[C@H](C)O	388765	OMSUIQOIVADKIM-YFKPBYRVSA-N	132.159	0.320	0	50	ACAA	endogenous,in-man
CCn1nccc1CN	4298936	VBRQKQJNZFDLDO-UHFFFAOYSA-N	125.175	0.362	0	50	ACAA	in-vitro
CCc1c(C)nc(N)[nH]c1=O	8672881	MMROOMZDXHEPGW-UHFFFAOYSA-N	153.185	0.223	0	50	ACAA	in-vitro
CC(C)C(=O)N1CCC[C@@H](C(=O)O)C1	11891198	AQQXGLGQEUMZDG-MRVPVSSYSA-N	199.250	0.966	0	50	ACAA	in-vitro
C[C@@H](N)c1cnn(C)c1	11920336	KIPVVJYELYMMQA-RXMQYKEDSA-N	125.175	0.440	0	50	ACAA	in-vitro
CCN1CC[C@@H](CN)C1	12404776	NKJWMNYRBVKMJY-ZETCQYMHSA-N	128.219	0.287	0	50	ACAA	in-vitro
Cc1cn(C)cn1	13282287	BLHTXORQJNCSII-UHFFFAOYSA-N	96.133	0.729	0	50	ACAA	in-vitro
CNc1nccnc1N	22115548	LTEALMDLAOASIE-UHFFFAOYSA-N	124.147	0.101	0	50	ACAA	in-vitro
CC(C)[C@H](CN)N(C)C	22921526	DJVWTEQJNMZOQF-ZETCQYMHSA-N	130.235	0.531	0	50	ACAA	in-vitro
CCOC(=O)C1CCOCC1	34781173	BCXINTIRMSZYKA-UHFFFAOYSA-N	158.197	0.976	0	50	ACAA	in-vitro
Cn1cnnc1-c1ccncc1	35326194	BZDDCTCQFWOJMO-UHFFFAOYSA-N	160.180	0.877	0	50	ACAA	
CCC[C@H](N)C(=O)OC	35402149	VXGRMCZTYDXKQW-YFKPBYRVSA-N	131.175	0.287	0	50	ACAA	in-vitro
Cc1nc(N)ns1	39190126	XJTJCIZGMCJHTI-UHFFFAOYSA-N	115.161	0.429	0	50	ACAA	in-vitro
O=S(=O)(CC1CC1)[C@H]1CCNC1	40450039	FIYGVLFSGLPQAQ-QMMMGPOBSA-N	189.280	0.173	0	50	ACAA	
NC1CCN(c2cccnn2)CC1	52815369	DHFZVORKZWTMOX-UHFFFAOYSA-N	178.239	0.404	0	50	ACAA	in-vitro
C[C@@]1(C(=O)O)CCOC1	54634191	FLZNEKJUIYLHAR-ZCFIWIBFSA-N	130.143	0.498	0	50	ACAA	in-vitro
NC1(C(=O)O)CC(F)(F)C1	57219014	KSCVQJSNYDFHOT-UHFFFAOYSA-N	151.112	0.198	0	50	ACAA	in-vitro
CCC12CN3CCN(CC(C3)C1=O)C2	96905016	UUKFJOGVNIJILH-UHFFFAOYSA-N	194.278	0.213	0	50	ACAA	in-vitro
COCc1cc(Cl)nc(N)n1	98179865	BTKSOYGHGSYUEY-UHFFFAOYSA-N	173.603	0.859	0	50	ACAA	
N[C@@H]1C[C@@H]2CC[C@H]1O2	101663448	DZOONCSMZVPSHJ-KVQBGUIXSA-N	113.160	0.265	0	50	ACAA	
COC(=O)[C@H]1C[C@@H]2CC[C@H](C1)N2	109131573	RYWPBJUZHWNQGP-WHUPJOBBSA-N	169.224	0.690	0	50	ACAA	
NC(=O)c1ccc2[nH]cnc2n1	117171571	MOWLJLMCOGKKOJ-UHFFFAOYSA-N	162.152	0.057	0	50	ACAA	
O=C(O)n1cc2cn[nH]c2c1	212702794	QMINMNRMUSQXBL-UHFFFAOYSA-N	151.125	0.891	0	50	ACAA	
CCOC(=O)c1n[nH]c2c1CCOC2	214108717	HIOXBJUAJSRZGE-UHFFFAOYSA-N	196.206	0.659	0	50	ACAA	
COC(=O)c1cnc2cnccn12	238333368	PDFKDLJYOWLNKT-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	
COC(=O)c1cnn2ccc(N)cc12	238336993	LTRSMQJKXTXEOK-UHFFFAOYSA-N	191.190	0.703	0	50	ACAA	
COC[C@H](N)[C@]1(O)CCS[C@@H]1C	958528149	MRVPUZONWRZBAS-CSMHCCOUSA-N	191.296	0.217	0	50	ACAA	
CN1CCN=C1NCC1(F)CC1	1776003870	JASFPOIOGBUPKB-UHFFFAOYSA-N	171.219	0.380	0	50	ACAA	
C=CC(=O)N(C)Cc1cncn1C	1875367455	CZFIMSFAFDGGMZ-UHFFFAOYSA-N	179.223	0.565	0	50	ACAA	
Cn1nccc1N1C(=O)CCC1=O	116190	DEDSDOPEKXNROK-UHFFFAOYSA-N	179.179	0.074	0	50	ACAA	
CCc1nn(C)c(N)c1C	867642	IIMVUQKZPSYYBD-UHFFFAOYSA-N	139.202	0.873	0	50	ACAA	in-vitro
CCN(O)CC	1698912	FVCOIAYSJZGECG-UHFFFAOYSA-N	89.138	0.717	0	50	ACAA	in-vitro
C[C@@H](Cc1ccccc1)NC(=O)CN	2002596	NPGCSHWHPSDEQA-VIFPVBQESA-N	192.262	0.693	0	50	ACAA	
C[C@H]1CCC(=O)O1	3860819	GAEKPEKOJKCEMS-BYPYZUCNSA-N	100.117	0.712	0	50	ACAA	endogenous,in-man
COc1cccc(C(N)=O)n1	4352710	FYSOQIKOUXQYSU-UHFFFAOYSA-N	152.153	0.189	0	50	ACAA	in-vitro
NC(=O)CCN1CCCCC1	5007753	ZMDWVDOBEGZQJC-UHFFFAOYSA-N	156.229	0.348	0	50	ACAA	
Cc1nccn1[C@H](C)CO	5116505	SZDCMPPNMYJCAC-ZCFIWIBFSA-N	140.186	0.745	0	50	ACAA	
CN(C)C(=O)O	5688725	DWLVWMUCHSLGSU-UHFFFAOYSA-N	89.094	0.226	0	50	ACAA	in-vitro
CCC(=O)NCCN1CCCCC1	16605247	UORSJOLJOHEDFS-UHFFFAOYSA-N	184.283	0.999	0	50	ACAA	
Clc1nccn2cnnc12	21987110	VKZJRJVVFDDJKP-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
O=S(=O)(O)c1cnc2ccccn12	80444018	JLAKLCCPOHSRQJ-UHFFFAOYSA-N	198.203	0.581	0	50	ACAA	in-vitro
CCOC(=O)[C@@]12CNC[C@@H]1C2	95707447	KYOYTSMQIIGIRI-XPUUQOCRSA-N	155.197	0.159	0	50	ACAA	
C/C=C/n1cnc2c(N)ncnc21	95936043	ACWCANXGLNLMJB-NSCUHMNNSA-N	175.195	0.899	0	50	ACAA	
Cc1ccc(N)c(CO)n1	104638161	TZHDBWQISAHSIP-UHFFFAOYSA-N	138.170	0.465	0	50	ACAA	in-vitro
O=C1CCCCC[n+]2noc(O)c21	138772277	DQGUCSAVSQBXQZ-UHFFFAOYSA-O	183.187	0.424	0	50	ACAA	
O=C(O)c1ccnc2cn[nH]c12	206023637	HVSPPWYGWIPSMX-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
CC1(C)CO[C@@H](C(=O)O)CO1	216416346	NHTBHQKOBPEMDC-RXMQYKEDSA-N	160.169	0.265	0	50	ACAA	
C1C[C@H]2CSC[C@H]1N2	238122082	KKFWTILQWZEETO-WDSKDSINSA-N	129.228	0.854	0	50	ACAA	
COCC(=O)N[C@H](C)c1cnc[nH]1	1857689638	IJNXFEKCWMTBKH-ZCFIWIBFSA-N	183.211	0.233	0	50	ACAA	
Clc1cc(N2CCOCC2)ncn1	299958	CFOBQJWOZVMWBR-UHFFFAOYSA-N	199.641	0.967	0	50	ACAA	in-vitro
C[C@@H]1CCO[C@@](C)(CO)O1	397808	HPDZUSDRJNTSBQ-RNFRBKRXSA-N	146.186	0.520	0	50	ACAA	
CN(C)c1cc[n+](C#N)cc1	404803	AIHDUTVBOYDXOW-UHFFFAOYSA-N	148.189	0.369	0	50	ACAA	in-vitro
CCO/C=C/C(=O)O	1585599	SYMAGJYJMLUEQE-ONEGZZNKSA-N	116.116	0.621	0	50	ACAA	in-vitro
O=c1ccs[nH]1	1604240	MGIYRDNGCNKGJU-UHFFFAOYSA-N	101.130	0.436	0	50	ACAA	in-vitro
CSC1=NCCN1CCO	1604746	NKSMOQFVHRLFAG-UHFFFAOYSA-N	160.242	0.013	0	50	ACAA	
N[C@H](C(=O)O)[C@@H](O)c1cccs1	1702611	GNUCLSFLDHLOBV-WDSKDSINSA-N	187.220	0.193	0	50	ACAA	in-vitro
COC(=O)C12CCCN1CCC2	1859819	HBZKVVLPFLBBNV-UHFFFAOYSA-N	169.224	0.788	0	50	ACAA	
CCCCOC(=O)Nn1cnnc1	1881845	UQNFLVODWXLQKD-UHFFFAOYSA-N	184.199	0.758	0	50	ACAA	
Cc1cnn(CC(=O)O)c1	2549481	FCUDOROFFCNCNP-UHFFFAOYSA-N	140.142	0.276	0	50	ACAA	in-vitro
CCOC(=O)c1cc(N)nn1C	12397725	AVAANYHFUXNOPC-UHFFFAOYSA-N	169.184	0.179	0	50	ACAA	in-vitro
CNCCCN1CCCC1	19088556	PBKBNZLWSVHLAG-UHFFFAOYSA-N	142.246	0.692	0	50	ACAA	in-vitro
CC1(C)CNCCO1	19090722	UFLFSJVTFSZTKX-UHFFFAOYSA-N	115.176	0.385	0	50	ACAA	in-vitro
COCCCCN1CCNCC1	22029056	RCUHJBWDIITPIC-UHFFFAOYSA-N	172.272	0.318	0	50	ACAA	in-vitro
C1CC(N2CCNCC2)C1	23891102	WJJKCJYVIICABH-UHFFFAOYSA-N	140.230	0.444	0	50	ACAA	in-vitro
CN(C)C[C@H]1CCCO1	33506140	JKAJLDZOBJSTEW-SSDOTTSWSA-N	129.203	0.727	0	50	ACAA	
CC(=O)n1c(=O)[nH]c2ccccc21	39192900	PAEZCOSIWFZPEG-UHFFFAOYSA-N	176.175	0.990	0	50	ACAA	
NCc1noc(C(F)(F)F)n1	72109418	WMAOXYRYNOOQMD-UHFFFAOYSA-N	167.090	0.547	0	50	ACAA	
C1COCC2(C1)CNC2	85221606	LKXLRIJAPMIXGR-UHFFFAOYSA-N	127.187	0.386	0	50	ACAA	in-vitro
COC(=O)c1ccc2[nH]ncc2n1	95628556	RDBBFJAPMNVENH-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
CCOC(=O)/C=C(\O)C(=O)OCC	100008138	JILRCVQYCFULEY-WAYWQWQTSA-N	188.179	0.555	0	50	ACAA	
O=C(O)Cc1cnn(C2CC2)c1	219391104	SXDRBSYRSFOYCX-UHFFFAOYSA-N	166.180	0.845	0	50	ACAA	
Nc1ccc(N)c(N)c1	53658	JSYBAZQQYCNZJE-UHFFFAOYSA-N	123.159	0.433	0	50	ACAA	in-vitro
CNC[C@H](O)c1ccc(O)c(OC)c1	56625	JWJCTZKFYGDABJ-VIFPVBQESA-N	197.234	0.654	0	50	ACAA	endogenous,investigational
CNCc1cccnc1	167133	MCSAQVGDZLPTBS-UHFFFAOYSA-N	122.171	0.801	0	50	ACAA	in-vitro
O=C1CCC(=O)N1O[C@@H]1CCCCO1	403244	SWKOIHXVIBJPFN-SECBINFHSA-N	199.206	0.594	0	50	ACAA	
C1CSCN1	1584141	OGYGFUAIIOPWQD-UHFFFAOYSA-N	89.163	0.280	0	50	ACAA	in-vitro,metabolite
CS(=O)(=O)c1ccc(Cl)nn1	1620973	BUHGCLPAHGFCLE-UHFFFAOYSA-N	192.627	0.534	0	50	ACAA	in-vitro
CCOC(=O)C(C)(C)CO	1709955	JBDMHPJPFPMZLI-UHFFFAOYSA-N	146.186	0.568	0	50	ACAA	
COCCC[C@@H](C)O	2172228	PDMAJFCAGVQTSM-ZCFIWIBFSA-N	118.176	0.794	0	50	ACAA	
Cc1ccccc1NC(=O)CN	2381339	FPOILVHVCSERPJ-UHFFFAOYSA-N	164.208	0.892	0	50	ACAA	in-vitro
O=S1(=O)N=C(O)c2ccccc21	2560357	CVHZOJJKTDOEJC-UHFFFAOYSA-N	183.188	0.694	0	50	ACAA	endogenous,investigational
C[C@]12CCC(=O)C[C@@]1(O)CCC2=O	4026321	PUHCDQVSBDIJTM-ZJUUUORDSA-N	182.219	0.840	0	50	ACAA	biogenic,in-vitro
CCc1cc(C(=O)O)on1	4384485	WHBIWWYTGXQXSD-UHFFFAOYSA-N	141.126	0.935	0	50	ACAA	in-vitro
Cc1noc([C@@H]2CCCNC2)n1	4520809	MPYNENJKQSNBDF-SSDOTTSWSA-N	167.212	0.845	0	50	ACAA	in-vitro
COC1CCC(N)CC1	4536508	SDMXLAZIFYYECU-UHFFFAOYSA-N	129.203	0.903	0	50	ACAA	in-vitro
O=C(O)COc1cccc(O)c1	4900818	VOCNHWIPXOIAAU-UHFFFAOYSA-N	168.148	0.856	0	50	ACAA	
O=C(O)CNC(=O)C1CCCCC1	6646111	ROXXNENGCGLRSW-UHFFFAOYSA-N	185.223	0.768	0	50	ACAA	
CCn1ncnc1[C@@H](C)N	19092195	BSQRPRIGWJTGNY-RXMQYKEDSA-N	140.190	0.318	0	50	ACAA	in-vitro
CC(C)(N)CN1CCCC1	32445506	MWBKOGAZOXPSCI-UHFFFAOYSA-N	142.246	0.820	0	50	ACAA	in-vitro
NCc1cccnc1N	35569715	MSEQBCDSEVCGDC-UHFFFAOYSA-N	123.159	0.123	0	50	ACAA	in-vitro
O=C(O)c1[nH]nc2c1CSCC2	35570056	GOXLZCBVDQVTMO-UHFFFAOYSA-N	184.220	0.897	0	50	ACAA	
Cc1ncc(CO)o1	36533180	RLZPINFKUMSNAK-UHFFFAOYSA-N	113.116	0.475	0	50	ACAA	in-vitro
CCOC(=O)c1ccnnc1C	39647303	TVAAFELLTHKOFM-UHFFFAOYSA-N	166.180	0.962	0	50	ACAA	in-vitro
CN1C[C@@]2(CCCNC2)CCC1=O	67425158	RPWQHZNDVNXJHW-JTQLQIEISA-N	182.267	0.608	0	50	ACAA	
CN(C=O)C1CC1	81113399	FFFAPZFZGCQOAY-UHFFFAOYSA-N	99.133	0.237	0	50	ACAA	
NC[C@H]1CC[C@H](O)CC1	104645638	AODBGHUVYYWBRL-KNVOCYPGSA-N	129.203	0.496	0	50	ACAA	
O=C1Cc2cc3c(cc2O1)CC(=O)O3	168488781	CQYVZXUUXPGQEI-UHFFFAOYSA-N	190.154	0.610	0	50	ACAA	
CCC1(CC)C[C@@H](O)CN1	225428980	IZKUPZDVKOWNCI-SSDOTTSWSA-N	143.230	0.899	0	50	ACAA	
N[C@@H]([C@H]1CCCNC1)C(F)(F)F	238625422	DLALBAQYIUEZAQ-WDSKDSINSA-N	182.189	0.876	0	50	ACAA	
COC(=O)[C@]12[C@@H]3[C@H]4C(=O)[C@@H]5[C@H]([C@H]41)[C@@H]2[C@H]35	247841680	OFERGRUSLLQMDR-OZWDETEPSA-N	190.198	0.096	0	50	ACAA	
COC(=O)[C@@]1(C)C[C@H](F)CN1	536948316	LTESAWNYGZPAHM-CAHLUQPWSA-N	161.176	0.250	0	50	ACAA	
CO[C@](C)(C(=O)O)C1CCOCC1	885521104	AVHUMIXNLNALPM-VIFPVBQESA-N	188.223	0.903	0	50	ACAA	
Cc1cnc(F)c(S(N)(=O)=O)c1	1554770671	ZVCRAKUYLBSDGQ-UHFFFAOYSA-N	190.199	0.177	0	50	ACAA	
NC(=O)C1CCC2(CC1)CC(N)C2	1772716523	AVLQJXDFRXZNIF-UHFFFAOYSA-N	182.267	0.769	0	50	ACAA	
CC1(C)OC(=O)C=C(CC(=O)O)O1	1857780989	BYRLIEOLAXRECG-UHFFFAOYSA-N	186.163	0.655	0	50	ACAA	
Cn1[nH]c(-c2ccncc2)nc1=O	2356144639	GWCHMNCZJQWZJT-UHFFFAOYSA-N	176.179	0.170	0	50	ACAA	
O=C1CCC(=O)N1O[C@H]1CCCCO1	403243	SWKOIHXVIBJPFN-VIFPVBQESA-N	199.206	0.594	0	50	ACAA	
C[C@@H](OC(C)(C)C)[C@H](N)C(=O)O	404775	NMJINEMBBQVPGY-RITPCOANSA-N	175.228	0.602	0	50	ACAA	in-vitro
CC(C)ON	2388228	HLYVNXRHROOICH-UHFFFAOYSA-N	75.111	0.285	0	50	ACAA	in-vitro
Nc1cc(C(=O)O)cc(C(=O)O)c1	2504354	KBZFDRWPMZESDI-UHFFFAOYSA-N	181.147	0.665	0	50	ACAA	in-vitro
COC1CCC([C@H](N)C(=O)O)CC1	2519482	WKWMOKYDSJYHGK-RRQHEKLDSA-N	187.239	0.604	0	50	ACAA	
N[C@@H](Cc1cccs1)C(=O)O	4141711	WTOFYLAWDLQMBZ-LURJTMIESA-N	171.221	0.703	0	50	ACAA	biogenic,in-vivo
Cc1cc(C(=O)N2CCOCC2)no1	13329638	LAWLZIQDUFTWRI-UHFFFAOYSA-N	196.206	0.455	0	50	ACAA	
Nc1ccc(CO)cn1	19850883	TXPRFSOGPYITOT-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
Nc1cnc2c(c1)COCC2	34478730	MDASSZXVCIBITR-UHFFFAOYSA-N	150.181	0.737	0	50	ACAA	in-vitro
Nc1noc(C(F)(F)F)n1	35904547	PCOKNKJYNNUWEU-UHFFFAOYSA-N	153.063	0.671	0	50	ACAA	in-vitro
c1cnc(-c2ncc[nH]2)nc1	37974134	FKTSKGMJQQGFHN-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCC[C@H]1C(=O)O	38350394	KYGFHAUBFNTXFK-RITPCOANSA-N	172.180	0.660	0	50	ACAA	in-vitro
CCOC(=O)C1(CN)CCC1	39135269	GPEFDMPXVMDHKY-UHFFFAOYSA-N	157.213	0.679	0	50	ACAA	in-vitro
Cc1cncnc1N1CC[C@@H](O)C1	40449826	XTOMRZRLYDDKEI-MRVPVSSYSA-N	179.223	0.356	0	50	ACAA	
OCCC1(CCO)CCC1	71256313	ARDBBZOQTPBBRI-UHFFFAOYSA-N	144.214	0.922	0	50	ACAA	
CCOC(=O)/C=C(/C)NC	95483603	FARYTWBWLZAXNK-WAYWQWQTSA-N	143.186	0.673	0	50	ACAA	in-vitro
NC(=O)c1ccc2oc(N)nc2c1	97757430	CRARSAOPSFEPAC-UHFFFAOYSA-N	177.163	0.509	0	50	ACAA	
CC(C)[C@H](N)[C@@]1(O)COC(C)(C)C1	958527981	KCOYGBSHHOVLQW-WPRPVWTQSA-N	187.283	0.900	0	50	ACAA	
CCOC(=O)c1ccn(CCN)n1	1775955145	XKRADRPAHJYMSJ-UHFFFAOYSA-N	183.211	0.019	0	50	ACAA	
CN1CCCN=C1[C@H]1CCCO1	1857783714	VDBVPOQAUMQQDR-MRVPVSSYSA-N	168.240	0.899	0	50	ACAA	
NC(=O)[C@@H](O)c1ccccc1	334292	MAGPZHKLEZXLNU-ZETCQYMHSA-N	151.165	0.205	0	50	ACAA	in-vitro
OCc1ccc(O)cc1	388762	BVJSUAQZOZWCKN-UHFFFAOYSA-N	124.139	0.885	0	50	ACAA	endogenous,in-man
COC(=O)c1ccc(C(=O)O)cc1N	395540	QKOKLMFCKLEFDV-UHFFFAOYSA-N	195.174	0.754	0	50	ACAA	in-vitro
Nc1cnccn1	967322	XFTQRUTUGRCSGO-UHFFFAOYSA-N	95.105	0.059	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC(CN)C1	2386282	XSJPKMUFBHSIRA-UHFFFAOYSA-N	186.255	0.812	0	50	ACAA	in-vitro
COc1cc(C=O)cc(C(=O)O)c1O	2566091	YFDQSVBNFNFXGF-UHFFFAOYSA-N	196.158	0.912	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCNC1	3861497	XJLSEXAGTJCILF-YFKPBYRVSA-N	129.159	0.071	0	50	ACAA	in-vivo
CC[C@@H]1CO[C@@H](C)CN1	3886940	MNGOCGNQLBTUAX-NKWVEPMBSA-N	129.203	0.773	0	50	ACAA	in-vitro
O=C(O)CCc1ccno1	4997825	YFYBODHSQLOQOF-UHFFFAOYSA-N	141.126	0.692	0	50	ACAA	in-vitro
Cc1ccc2c(c1)nnn2CC(=O)O	8732216	KVVWYPMQIMOSHG-UHFFFAOYSA-N	191.190	0.824	0	50	ACAA	
CCN1CCC(CNC)CC1	11889120	JZZNMTAPZZKQJS-UHFFFAOYSA-N	156.273	0.938	0	50	ACAA	
COC(=O)c1cnc(C)nc1	14593174	XGWMLJAOJOALRA-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	
Cc1ccc(-c2nnn(C)n2)cc1N	14988081	PIUOBCXSDNDVRT-UHFFFAOYSA-N	189.222	0.768	0	50	ACAA	in-vitro
OCCOc1cccc(CO)c1	20031598	XVXHDQBRNPCIHT-UHFFFAOYSA-N	168.192	0.550	0	50	ACAA	
CNC[C@H](C)N1CCCC1	22073560	ICMKVQKZELETEM-QMMMGPOBSA-N	142.246	0.690	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCN1C(=O)C1CCC1	22143794	XGAPSKZLZNLCRP-MRVPVSSYSA-N	197.234	0.862	0	50	ACAA	
FC(F)(F)[C@H]1CNCCN1	30714950	YNEJOOCZWXGXDU-SCSAIBSYSA-N	154.135	0.110	0	50	ACAA	in-vitro
CCc1nc(C(=O)O)c(C)[nH]1	39057761	DKRXGTYXXJTMFZ-UHFFFAOYSA-N	154.169	0.979	0	50	ACAA	
COC(=O)/C=C/c1cc(F)cnc1N	66054210	SJUASNHFMOMHPW-NSCUHMNNSA-N	196.181	0.989	0	50	ACAA	in-vitro
C[C@@H]1CCNCCC1=O	76571777	IEUKKRQMRVLHEH-ZCFIWIBFSA-N	127.187	0.575	0	50	ACAA	in-vitro
Nc1[nH]nc2c1CCC2	95481706	OLPAMBOLEVAJJD-UHFFFAOYSA-N	123.159	0.481	0	50	ACAA	
OC[C@H]1CCC(F)(F)CN1	96028420	QWVVJRSBGLPYHF-RXMQYKEDSA-N	151.156	0.366	0	50	ACAA	in-vitro
CCOC(=O)N1CC=C[C@@H](O)C1	96032165	HDWVZWCHYNYDFC-SSDOTTSWSA-N	171.196	0.376	0	50	ACAA	biogenic
CC1(C)CC[C@H](N)CO1	96032265	MJSLAFYBMVDJDK-LURJTMIESA-N	129.203	0.903	0	50	ACAA	
O[C@H]1C[C@@H]2C=C[C@@H]3C[C@@H](O)[C@H]1[C@@H]32	101143989	KMEWXMMVQQNLKQ-ANUQAYGMSA-N	166.220	0.550	0	50	ACAA	
O=Cc1cnc2c(C(=O)O)cnn2c1	113650458	BLFAQVDMGROPLP-UHFFFAOYSA-N	191.146	0.240	0	50	ACAA	
O=CN1C[C@H]2CC[C@@H](C2)C1	118222007	STBLTUGLHQLWFB-YUMQZZPRSA-N	139.198	0.875	0	50	ACAA	
CC(C)[C@@H]1OC[C@@H]1N	221550907	XLWOTGBMPXQMNS-WDSKDSINSA-N	115.176	0.369	0	50	ACAA	
O[C@@H]1CCOC[C@@H]1[C@H]1CCCN1	238854793	PKKMWSSDRQBNKG-IWSPIJDZSA-N	171.240	0.136	0	50	ACAA	in-vitro
O=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@@H]1[C@H]1C=C[C@@H]4[C@H]3[C@H]12	257346557	QRAUHJYDFILDKP-QOKORHTASA-N	186.210	0.678	0	50	ACAA	
CC1CCC([C@@H](N)C2(O)CNC2)CC1	958527695	DXDZJGLFHHJCIY-UDNWOFFPSA-N	198.310	0.474	0	50	ACAA	
C1CO[C@H](C[C@H]2CNCCO2)C1	1535631952	HNZVDDUNJTYAOA-IUCAKERBSA-N	171.240	0.544	0	50	ACAA	
CO[C@@H]1C[C@@H](O)C12CCNCC2	1857529574	MQJGXIJAYPWQGX-HTQZYQBOSA-N	171.240	0.136	0	50	ACAA	
NC[C@@H]1CC[C@H]2COC[C@@H]2O1	1875271233	LBXXFQBDAHUVFE-FXQIFTODSA-N	157.213	0.139	0	50	ACAA	
NCCc1nc2c(o1)CCSC2	2325898687	UDIMZVCWXWKRDA-UHFFFAOYSA-N	184.264	0.965	0	50	ACAA	
COc1ccc(NN)cc1	88604	PVRSIFAEUCUJPK-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@H]2C=CC[C@@H]12	1709939	KAUUWVPNBGEFOG-KVQBGUIXSA-N	124.139	0.893	0	50	ACAA	
CN(C)CCSCCN(C)C	3123309	CSOZUBZPEIKOKM-UHFFFAOYSA-N	176.329	0.843	0	50	ACAA	
C1CC[C@@H](CCN2CCOCC2)NC1	3882650	FUJBQZFRRCQXTB-NSHDSACASA-N	198.310	0.851	0	50	ACAA	in-vitro
Cc1cccc(NN)n1	11567888	RDVGWJKUYXVTSO-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
COC(=O)[C@@H](O)C(C)C	12153429	YSGBMDFJWFIEDF-YFKPBYRVSA-N	132.159	0.176	0	50	ACAA	in-vitro
C[C@@H](O)CN1C[C@@H](C)OC1=O	12470991	HJXDCFUIDHJETK-PHDIDXHHSA-N	159.185	0.208	0	50	ACAA	in-vitro
Nc1ccc2c(c1)CNCC2	13782654	VMEDBFRQSKKEEQ-UHFFFAOYSA-N	148.209	0.915	0	50	ACAA	in-vitro
COc1ccc2c(n1)CC(=O)N2	14985691	HHKFJMBCHRBJOW-UHFFFAOYSA-N	164.164	0.585	0	50	ACAA	in-vitro
CCN1CCN(C(C)(C)CN)CC1	19503591	QMKLDYLDJQCZNQ-UHFFFAOYSA-N	185.315	0.361	0	50	ACAA	in-vitro
C[C@]1(O)CCCCNC1	20417515	PCLHMPWNWSQJIK-ZETCQYMHSA-N	129.203	0.511	0	50	ACAA	
Nc1nc2cnccc2o1	34257684	FJHYVYMTPVSYDO-UHFFFAOYSA-N	135.126	0.805	0	50	ACAA	
CCOC(=O)[C@@H]1CCCOC1=O	38434066	XVBKSIUXFJGFGK-LURJTMIESA-N	172.180	0.503	0	50	ACAA	
COC(=O)c1ccc(C)[nH]c1=O	39218855	QCXBGGVIGMAIJF-UHFFFAOYSA-N	167.164	0.470	0	50	ACAA	in-vitro
O=C(O)c1cn(C2CC2)nn1	71654885	HBRVWQZNYJKJEF-UHFFFAOYSA-N	153.141	0.311	0	50	ACAA	in-vitro
C1C[C@@H]2CNC[C@@H]12	72208619	NEOIOGUWEUTYIH-PHDIDXHHSA-N	97.161	0.616	0	50	ACAA	in-vitro
CC1(C)CN[C@@](C)(CO)C1	225796169	HNNCKAKREMQYGD-MRVPVSSYSA-N	143.230	0.757	0	50	ACAA	
CC1([C@@H]2CNCCO2)CC1	642848346	DDVXXKXMWCTZRH-ZETCQYMHSA-N	141.214	0.775	0	50	ACAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)O	122700	QSAWQNUELGIYBC-OLQVQODUSA-N	172.180	0.962	0	50	ACAA	in-vitro
NS(=O)(=O)c1ccc(F)c(F)c1	340539	VFVVRYNJTGHAIE-UHFFFAOYSA-N	193.174	0.612	0	50	ACAA	in-vitro
COC(=O)[C@@]1(C)CCCC1=O	1559121	TZHZMYGNHVTEFA-QMMMGPOBSA-N	156.181	0.919	0	50	ACAA	
CCN1CCC(N)CC1	2509233	UFETTXCVHFVMPU-UHFFFAOYSA-N	128.219	0.429	0	50	ACAA	in-vitro
CCNC/C=C/CNCC	2534758	YWWSWEIXJXYQJB-AATRIKPKSA-N	142.246	0.762	0	50	ACAA	
CCOC(=O)C(F)(F)C(C)=O	2556469	NXMSOLWESKBEJJ-UHFFFAOYSA-N	166.123	0.774	0	50	ACAA	in-vitro
COCCC(=O)CC(=O)OC	2584403	OPURNNHYTATPKM-UHFFFAOYSA-N	160.169	0.155	0	50	ACAA	in-vitro
CCCCNCCS(=O)(=O)O	2913677	IPRSYPLQDZLFFB-UHFFFAOYSA-N	181.257	0.264	0	50	ACAA	
O=C(O)[C@@H]1NCCc2ccccc21	3683254	OXFGRWIKQDSSLY-SECBINFHSA-N	177.203	0.958	0	50	ACAA	biogenic,in-vitro
C[C@@]1(C(=O)O)CCCCN1	4202499	GLNOAERYNWZGJY-ZETCQYMHSA-N	143.186	0.603	0	50	ACAA	in-vitro
N=C(N)c1ccc(C=O)cc1	4502579	WMFQLLSIPXELTN-UHFFFAOYSA-N	148.165	0.783	0	50	ACAA	in-vitro
c1cn2ncnc2cn1	6119087	DFDJVPRVKHSWQH-UHFFFAOYSA-N	120.115	0.124	0	50	ACAA	in-vitro
COCCNC(=O)NCc1ccco1	9875692	FCMSPAZVKXNXSP-UHFFFAOYSA-N	198.222	0.725	0	50	ACAA	
O=C(O)c1ccc2nc[nH]c2n1	11919333	NRVIZYWYHXROKA-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
CCNCC(=O)NCC1CC1	19278108	LIKVQDKLENJSGS-UHFFFAOYSA-N	156.229	0.122	0	50	ACAA	
NC(=O)/C=C\C(F)(F)F	33374098	UUJWVXVMQOGZID-UPHRSURJSA-N	139.076	0.590	0	50	ACAA	in-vitro
C[C@@H]1C(=O)N[C@@H]1C	34200460	HUCDNALJLARZTQ-IUYQGCFVSA-N	99.133	0.141	0	50	ACAA	
CNC(=O)OCc1cccnc1	34204050	HMAGVXQGGQEWAF-UHFFFAOYSA-N	166.180	0.938	0	50	ACAA	
COC(=O)c1ccc(OC)cn1	34264740	NPTCNXIVWLMWQG-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCc2cncn21	40448490	LOVGNZYDLJDVNB-SSDOTTSWSA-N	166.180	0.845	0	50	ACAA	
O=S(=O)(CC1CC1)[C@@H]1CCNC1	40450038	FIYGVLFSGLPQAQ-MRVPVSSYSA-N	189.280	0.173	0	50	ACAA	
NCCc1noc(C2CCC2)n1	41062039	SCQGJGMBRAEEBU-UHFFFAOYSA-N	167.212	0.838	0	50	ACAA	
O=S1(=O)C[C@@H]2CC=CC[C@@H]21	45070033	CKDNDHLCFIKKLX-BQBZGAKWSA-N	158.222	0.750	0	50	ACAA	
COC1(OC)CCCNC1	83267969	OIAVZDKLELDXNJ-UHFFFAOYSA-N	145.202	0.359	0	50	ACAA	
CS[C@H](C)CNS(C)(=O)=O	159254532	GSOULJAWWMJNRR-RXMQYKEDSA-N	183.298	0.287	0	50	ACAA	
C[C@H]1CC(N[C@H](C)CO)C[C@H](C)O1	162527934	VKCKFUNRTDLFLI-VGMNWLOBSA-N	187.283	0.913	0	50	ACAA	
OC[C@]1(c2ccccc2)CCNC1	203917005	SZMUUTFUHJPBFZ-NSHDSACASA-N	177.247	0.910	0	50	ACAA	in-vitro
COc1cnc(F)c(CO)c1	209811592	BUMYBEARDBBQQD-UHFFFAOYSA-N	157.144	0.722	0	50	ACAA	in-vitro
COC(=O)c1ccc2nc(C)cn2n1	238409164	VAXXSBHPRHJPDA-UHFFFAOYSA-N	191.190	0.824	0	50	ACAA	
CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1	238850493	BWXPSNQOWXFCJF-OPRDCNLKSA-N	185.267	0.790	0	50	ACAA	in-vitro
CCOC(=O)C(F)(F)[C@@H](N)C1CC1	238851219	FUXGVRKVVNOUSJ-LURJTMIESA-N	193.193	0.922	0	50	ACAA	in-vitro
Nc1ncn(-c2ccc(F)cc2)n1	238853521	JSSBWUNHGJCOPT-UHFFFAOYSA-N	178.170	0.989	0	50	ACAA	
C[C@@]1(O)CC[C@H]2CC[C@H]1N2	242723152	YEKUVSNAXBBMKH-BWZBUEFSSA-N	141.214	0.652	0	50	ACAA	
C1=CC[C@]2(CCNC2)OC1	1772717499	HVCMUYGWUUMBSR-MRVPVSSYSA-N	139.198	0.695	0	50	ACAA	
O=C(c1ccccc1)C(O)O	1767981	NBIBDIKAOBCFJN-UHFFFAOYSA-N	152.149	0.180	0	50	ACAA	in-vitro
CCOCC(=O)O	1866957	YZGQDNOIGFBYKF-UHFFFAOYSA-N	104.105	0.108	0	50	ACAA	endogenous,in-man
O=C(O)[C@@H](F)C(F)(F)F	2379686	GPKYZQLMEPJAGJ-PVQJCKRUSA-N	146.039	0.971	0	50	ACAA	in-vitro
COC(=O)c1ccn(C)n1	2534371	WUUOFOYBXXQAGD-UHFFFAOYSA-N	140.142	0.207	0	50	ACAA	
CCc1nc(NC)nc(OC)n1	3641680	AVVSATZLIRMRDX-UHFFFAOYSA-N	168.200	0.484	0	50	ACAA	
C[C@H]1CCCC[C@]12NC(=O)NC2=O	3886019	ZWONRJVAXSOJSB-RCOVLWMOSA-N	182.223	0.775	0	50	ACAA	
CC1CCN(CC(=O)O)CC1	4294749	AVZSMACEWPTTTE-UHFFFAOYSA-N	157.213	0.803	0	50	ACAA	in-vitro
O=C(O)c1cc2cccnc2[nH]c1=O	4352650	BFVQMOCETIVORP-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	in-vitro
O=C1CCCOC1	4530125	URUUZIAJVSGYRC-UHFFFAOYSA-N	100.117	0.366	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC[C@H](O)C1	4803022	ASZRODBLMORHAR-RITPCOANSA-N	144.170	0.320	0	50	ACAA	in-vitro
Nc1csc(N)n1	15863137	WKXCZMFWXZRMEZ-UHFFFAOYSA-N	115.161	0.308	0	50	ACAA	in-vitro
O=C([C@H]1CCCN1)N1CCCCC1	19412167	VTWSMIPLWRXVEQ-SECBINFHSA-N	182.267	0.751	0	50	ACAA	in-vitro
C[C@@H](CN)N1CCCC1	19735763	GUHQLUWDOMXRGQ-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
O=C(O)c1ccnc(N2CCCC2)n1	21779438	ZSRCSGVWFNQPFQ-UHFFFAOYSA-N	193.206	0.775	0	50	ACAA	in-vitro
CS(=O)(=O)c1cccc(C=O)c1	34101849	OVSMURBVBQUOSF-UHFFFAOYSA-N	184.216	0.903	0	50	ACAA	in-vitro
O=c1ccnc2c(O)cccn12	36458767	UTKXTVQYIICBMQ-UHFFFAOYSA-N	162.148	0.400	0	50	ACAA	in-vitro
[O-][n+]1cccc2c1CCC2	39325988	BSLCBYOXMDACSD-UHFFFAOYSA-N	135.166	0.809	0	50	ACAA	in-vitro
CC1(CN)CC1	43220731	NIJMHZCHTZXLJX-UHFFFAOYSA-N	85.150	0.745	0	50	ACAA	in-vitro
C[C@@H]1CC(CO)C[C@@H](C)N1	72206925	DEAMSLZUEGXIFC-RNFRBKRXSA-N	143.230	0.755	0	50	ACAA	
COC(=O)c1ccnc2cn[nH]c12	206022396	GKRRPOKNIXBZQV-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
C[C@@H]([C@@H](C)CO)N(C)C	228752105	GWELZUUMALVQSO-BQBZGAKWSA-N	131.219	0.565	0	50	ACAA	
N[C@H]1CC[C@H](C(=O)NC2CC2)CC1	263624509	RELJROMMAKSPDV-ZKCHVHJHSA-N	182.267	0.783	0	50	ACAA	
COCC(=O)N[C@@H](C)c1cnc[nH]1	1857689636	IJNXFEKCWMTBKH-LURJTMIESA-N	183.211	0.233	0	50	ACAA	
CN1CCCC[C@H]1CO	388344	HXXJMMLIEYAFOZ-ZETCQYMHSA-N	129.203	0.463	0	50	ACAA	in-vitro
CO[C@@H]1CCCNC1	4299173	MRWRHHSVHWCISU-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
CC(C)CC(=O)N1CCC(N)CC1	12359829	ZAFPTTKRKHUWPN-UHFFFAOYSA-N	184.283	0.982	0	50	ACAA	in-vitro
CC(=O)CC(C)(C)NC(C)=O	17412660	ADZBLCRDWZGXAI-UHFFFAOYSA-N	157.213	0.880	0	50	ACAA	in-vitro
CN1CCN([C@@H]2CCC[C@H]2O)CC1	22936006	QKAMIGVRCHNECO-NXEZZACHSA-N	184.283	0.147	0	50	ACAA	in-vitro
CC(C)C1=NO[C@@H](CO)C1	33414691	FPXNMBMOFWRJTB-ZCFIWIBFSA-N	143.186	0.780	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)c1ccccn1	39058518	QTFMJZOMHQTYAU-ZETCQYMHSA-N	166.180	0.254	0	50	ACAA	in-vitro
CS(=O)(=O)C[C@H]1CCCNC1	40449886	YIFHCOIIDDBQCK-ZETCQYMHSA-N	177.269	0.031	0	50	ACAA	in-vitro
COc1cncc(C=O)n1	95762381	AYUSKKGFPFDNAS-UHFFFAOYSA-N	138.126	0.298	0	50	ACAA	
CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CNC[C@@H]21	100044550	QIYOMZXJQAKHEK-RNLVFQAGSA-N	198.266	0.729	0	50	ACAA	in-vitro
Oc1ccnc2ccnn12	100129334	ZRZFBIGKTXTOQY-UHFFFAOYSA-N	135.126	0.435	0	50	ACAA	
COC(=O)N1CC[C@H](N(C)C)C1	122387470	HJLWHWSPGXFJQI-ZETCQYMHSA-N	172.228	0.389	0	50	ACAA	
FC(F)OC[C@@H]1CCNC1	158846391	VMUMALCEPHRWIF-RXMQYKEDSA-N	151.156	0.835	0	50	ACAA	in-vitro
O=C1N=CC(F)=C[C@@H]1F	208435779	NEWXDOQYJCUIQH-BYPYZUCNSA-N	131.081	0.789	0	50	ACAA	
N[C@H]1COC[C@H]1C1CC1	213552808	FPKONFBEIRRWPM-BQBZGAKWSA-N	127.187	0.370	0	50	ACAA	
CC1(C)C[C@@H]1C(=O)NCc1nnc[nH]1	228664548	CMSNICJEZXZRSX-ZCFIWIBFSA-N	194.238	0.467	0	50	ACAA	
CO[C@H]1CC[C@H]2N[C@H]1CC[C@@H]2OC	238355285	UFJWVIBSYBIUSD-JXUBOQSCSA-N	185.267	0.931	0	50	ACAA	
C=Cn1nncc1C(=O)O	1857783700	SMBKRFJDDNMUDX-UHFFFAOYSA-N	139.114	0.077	0	50	ACAA	
CC12CC(C1)[C@H](CN)CO2	1875388778	PWEDQFRHXXLSBC-ZUEIMRROSA-N	141.214	0.760	0	50	ACAA	
N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O	119457	VIIAUOZUUGXERI-ZETCQYMHSA-N	199.181	0.486	0	50	ACAA	in-vivo
CCOC(=O)c1c(C)nc(N)nc1N	187209	ZKAWTDCHGFVDEM-UHFFFAOYSA-N	196.210	0.126	0	50	ACAA	
[O-][n+]1ccccc1O	331625	JVHZMYAXZUIZKS-UHFFFAOYSA-N	111.100	0.026	0	50	ACAA	in-vitro
O=c1[nH]ccc2cnccc12	331944	XVHNGLQDZFUCKO-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
CCCc1nnc(N)o1	17289973	ONPGEOZWSJOTMY-UHFFFAOYSA-N	127.147	0.604	0	50	ACAA	in-vitro
CN1CC[C@@](C)(CN)C1	19088212	HBEGEQPEVWXGGD-ZETCQYMHSA-N	128.219	0.287	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCN1C(=O)C1CCC1	22143791	XGAPSKZLZNLCRP-QMMMGPOBSA-N	197.234	0.862	0	50	ACAA	
CN1CCCC2(CNC2)C1	40449927	RCFBNCONEUWPDT-UHFFFAOYSA-N	140.230	0.302	0	50	ACAA	
C[C@H]1CN[C@H](C)CN1C	51971096	CDHYSFKPWCVXHZ-RQJHMYQMSA-N	128.219	0.298	0	50	ACAA	in-vitro
C1CNC[C@H](CN2CCCC2)OC1	54956995	NFHDKDQZUBECJA-SNVBAGLBSA-N	184.283	0.461	0	50	ACAA	in-vitro
NC(=O)c1cncc(-n2ccnc2)c1	65508383	ORNPBYVIFGIOAS-UHFFFAOYSA-N	188.190	0.366	0	50	ACAA	
CCOC(=O)/C(C)=C/[N+](=O)[O-]	82405586	VWNOIOYJZLAKBX-SNAWJCMRSA-N	159.141	0.730	0	50	ACAA	
CC(C)(C)OC(=O)[C@H]1COCC1=O	91305491	VAYGRVNWVNMUQL-LURJTMIESA-N	186.207	0.544	0	50	ACAA	
NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	100006412	HMPCLMSUNVOZLH-NCVQKCBWSA-N	167.252	0.885	0	50	ACAA	in-vitro
C[C@]1(O)C[C@@H]2C=C[C@@H]3C[C@@H](O)[C@@H]1[C@H]32	101138492	FTNVZTMUYHTWIL-ZFIOGYDESA-N	180.247	0.940	0	50	ACAA	
CCOC(=O)[C@H]1[C@H]2CNC[C@H]21	114017031	LLYQBDZAXNIXQC-KVSKUHBBSA-N	155.197	0.015	0	50	ACAA	
COC(=O)C1(C(=O)OC)C[C@@H]1C	160886985	ZVMMUSUTUJIKID-YFKPBYRVSA-N	172.180	0.359	0	50	ACAA	
CC1(C)OCC[C@H]1CN	168563093	XRRWKRFQOQOCCB-LURJTMIESA-N	129.203	0.760	0	50	ACAA	
CC(C)(C)Nc1ncnc(N)n1	225413560	AALHAIOHRKPUAH-UHFFFAOYSA-N	167.216	0.664	0	50	ACAA	in-vitro
CC1(C)CNC(C)(C)[C@@H]1O	258453402	GHMTVJMAOINZNU-ZCFIWIBFSA-N	143.230	0.755	0	50	ACAA	
C[C@@H](F)CCN1C(=O)CN(C)C1=O	306528976	CFHFRUZEAZDZFO-ZCFIWIBFSA-N	188.202	0.629	0	50	ACAA	
Cn1c(=O)n(C)c2cc(CO)ccc21	193977	NGUYWDPXSLFAAE-UHFFFAOYSA-N	192.218	0.369	0	50	ACAA	in-vitro
CC[C@]1(C)CC(=O)NC1=O	1530806	HAPOVYFOVVWLRS-SSDOTTSWSA-N	141.170	0.449	0	50	ACAA	fda
NC(=S)c1cccc(C(N)=S)c1	1609929	DJOXZAYSEDLTGM-UHFFFAOYSA-N	196.300	0.955	0	50	ACAA	
CNCCCN(C)CCCNC	1655630	PQYGBJHVVYREGU-UHFFFAOYSA-N	173.304	0.137	0	50	ACAA	
COC(=O)c1cc(C)no1	2004541	MBRNUSBFRMCWIZ-UHFFFAOYSA-N	141.126	0.770	0	50	ACAA	in-vitro
C/C=C/[C@H](C)O	2039433	GJYMQFMQRRNLCY-BHYDHMSTSA-N	86.134	0.943	0	50	ACAA	
c1cncc(OC[C@@H]2CCN2)c1	3805142	XKFMBGWHHBCWCD-QMMMGPOBSA-N	164.208	0.822	0	50	ACAA	in-vivo
C[C@H](O)/C=C/[C@@H](C)O	4787283	AQSWYJHDAKIVIM-HONIISEJSA-N	116.160	0.304	0	50	ACAA	
Cc1cc(C(N)=O)cc(C)c1N	12648135	GHFMYUFOFXWGBF-UHFFFAOYSA-N	164.208	0.985	0	50	ACAA	in-vitro
NCc1n[nH]c2c1CCC2	19088449	JHFGJFWHCHWKFW-UHFFFAOYSA-N	137.186	0.357	0	50	ACAA	in-vitro
NCCNCc1ccc(F)cc1	19732671	LTXQTRFSFVWMJB-UHFFFAOYSA-N	168.215	0.874	0	50	ACAA	
NCc1cccnc1-n1cncn1	22173734	ZOTWLOCOCZAXCJ-UHFFFAOYSA-N	175.195	0.121	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CC[C@@H](N)CO1	95743261	DPHUSCGJQGFYGW-RNFRBKRXSA-N	173.212	0.056	0	50	ACAA	
O=C1C[C@H](NC2CCCCC2)C(=O)N1	102669193	DBHHBVCYMKHDIF-QMMMGPOBSA-N	196.250	0.324	0	50	ACAA	
OC1([C@H]2CCCN2)CC1	142648278	QVFDYFLRRDIIDX-ZCFIWIBFSA-N	127.187	0.263	0	50	ACAA	
OC[C@H]1CCNC12CCOCC2	215182195	YMHUAOJVKFCXLM-MRVPVSSYSA-N	171.240	0.137	0	50	ACAA	
C[C@H]1C=C[C@@H](C)[C@@H]2NC(=O)[C@@H]12	248028570	PBSLTWLFGSEETL-YWIQKCBGSA-N	151.209	0.943	0	50	ACAA	
CC1(C)CNC(C)(C)[C@H]1O	258453400	GHMTVJMAOINZNU-LURJTMIESA-N	143.230	0.755	0	50	ACAA	
Cc1nc2n(n1)CCN[C@@H]2C	261508685	VWMGJDWXLPZZTK-RXMQYKEDSA-N	152.201	0.251	0	50	ACAA	
O=C(O)[C@@]12CCO[C@@H]1CCOC2	536959489	JQOZAJDRJPOZKZ-HTRCEHHLSA-N	172.180	0.267	0	50	ACAA	
OC[C@]12CCCN1CC(F)(F)C2	575440785	DSFJGMRTAPNJLK-SSDOTTSWSA-N	177.194	0.852	0	50	ACAA	
CO[C@@H]1CCn2cc(C(=O)O)nc2C1	584879902	BTPPJYYSYCBHNS-ZCFIWIBFSA-N	196.206	0.543	0	50	ACAA	
CC(C)[C@@H](N)[C@]1(O)CCCOC1	958528639	YFPPRYUBQYQRTK-BDAKNGLRSA-N	173.256	0.511	0	50	ACAA	
CC1(C)C[C@H](CCN)C(=O)N1	1536220509	UDWZGWBFRDTHHQ-LURJTMIESA-N	156.229	0.250	0	50	ACAA	
CC(=O)N(C)C[C@H]1CCN(C)C(=O)C1	2325899874	BURFTCVOIHBTEY-VIFPVBQESA-N	198.266	0.333	0	50	ACAA	
NC[C@@H](O)c1cccc(O)c1	119283	LRCXRAABFLIVAI-MRVPVSSYSA-N	153.181	0.384	0	50	ACAA	in-man
CN1CCC(N2CCC[C@H](O)C2)CC1	215152	FNRJKUVAKQTQCR-NSHDSACASA-N	198.310	0.537	0	50	ACAA	
COC1(OC)CCOCC1	388574	FBZWVZPRCICVPX-UHFFFAOYSA-N	146.186	0.786	0	50	ACAA	
CC(C)[C@@H]1COC(=O)N1	2539403	YBUPWRYTXGAWJX-YFKPBYRVSA-N	129.159	0.751	0	50	ACAA	in-vitro
CCOC(=O)c1nccn1C	3880843	NOTZYDYZBOBDFE-UHFFFAOYSA-N	154.169	0.597	0	50	ACAA	in-vitro
COC(=O)c1nccn2ccnc12	8700326	MMKXAIFWQDIXBH-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	in-vitro
Cc1cnn([C@H](C)CN)c1	12398157	XESDWQGZKSJTMM-SSDOTTSWSA-N	139.202	0.711	0	50	ACAA	in-vitro
COC(=O)c1c[nH]ccc1=O	14507782	IHBXKOZLARNEHF-UHFFFAOYSA-N	153.137	0.162	0	50	ACAA	in-vitro
CCN1CCN(C[C@@H]2CCCN2)CC1	19852650	ICYWXLWILVJPFK-NSHDSACASA-N	197.326	0.376	0	50	ACAA	in-vitro
NC1CCC2(CC1)OCCO2	22216155	KDAFVGCPLFJMHY-UHFFFAOYSA-N	157.213	0.631	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](C)CN(C)C	40571967	RJIONTQFRDBJTP-ZETCQYMHSA-N	159.229	0.747	0	50	ACAA	
C[C@H]1COCC[C@@H]1N	82411735	WFVKNHIDEGYGPD-WDSKDSINSA-N	115.176	0.370	0	50	ACAA	in-vitro
C1CO[C@@]2(C1)CCNC2	82836201	TUDSQZVIXYHEHF-ZETCQYMHSA-N	127.187	0.529	0	50	ACAA	in-vitro
CSCC[C@H](N)C(C)(C)O	95629644	BPZLRBFXTVALPE-LURJTMIESA-N	163.286	0.838	0	50	ACAA	
CNC1CCN(C2COC2)CC1	95919538	HWCMLCZQNXQVPF-UHFFFAOYSA-N	170.256	0.069	0	50	ACAA	
COC(=O)[C@@H]1c2ccccc2C[C@H]1O	211622273	JLOISLZLPYEDAM-NXEZZACHSA-N	192.214	0.860	0	50	ACAA	
O=C(O)c1nccc2[nH]nnc12	258622538	WWLWPVZJTJKIKG-UHFFFAOYSA-N	164.124	0.051	0	50	ACAA	
CCOC(=O)c1c(C=O)ncn1C	259781521	HQAYVMIXASNCOQ-UHFFFAOYSA-N	182.179	0.409	0	50	ACAA	
COC(=O)c1nccc2[nH]c(=O)oc12	260483792	KNMPTTDVTDZZIM-UHFFFAOYSA-N	194.146	0.303	0	50	ACAA	
C=CC(=O)N[C@H](C)[C@@H]1CN(C)CCO1	1120459759	LTHUTRCYCQWHBZ-BDAKNGLRSA-N	198.266	0.008	0	50	ACAA	
COCOc1coc(C)cc1=O	1775975309	HAZOLMQOVKLUQB-UHFFFAOYSA-N	170.164	0.931	0	50	ACAA	
Cn1ncc2c1C[C@@H](C(=O)O)CN2	1776006545	XLKIBCYGWOZHER-RXMQYKEDSA-N	181.195	0.089	0	50	ACAA	
NCc1cccc(CN)c1	57045	FDLQZKYLHJJBHD-UHFFFAOYSA-N	136.198	0.604	0	50	ACAA	in-vitro
Nc1ccc(N)c(O)c1	394997	XQRUEDXXCQDNOT-UHFFFAOYSA-N	124.143	0.557	0	50	ACAA	
CCC(C)=O	901514	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	72.107	0.985	0	50	ACAA	endogenous,in-man
CCOCCO	1648262	ZNQVEEAIQZEUHB-UHFFFAOYSA-N	90.122	0.015	0	50	ACAA	endogenous,in-man
CC(C)(F)[C@H](N)C(=O)O	2555198	ZFUKCHCGMBNYHH-GSVOUGTGSA-N	135.138	0.146	0	50	ACAA	in-vitro
CC(=O)NN1Cc2ccccc2C1=N	5305857	FLQQIEPERWHEPS-UHFFFAOYSA-N	189.218	0.879	0	50	ACAA	
NN1C(=O)Cc2ccccc21	5517455	MHNAXLAGKSOPBH-UHFFFAOYSA-N	148.165	0.449	0	50	ACAA	
COC(=O)c1cn[nH]c1C	8699843	CRMIQSQQCPLMIJ-UHFFFAOYSA-N	140.142	0.505	0	50	ACAA	
Oc1cncc(O)c1	13208871	DSNXVCDIWGFMOI-UHFFFAOYSA-N	111.100	0.493	0	50	ACAA	in-vitro
CCNCC(=O)N[C@H](C)CC	19392359	FAEKBPLMCDFDLG-SSDOTTSWSA-N	158.245	0.511	0	50	ACAA	
OCc1nc(-c2ccccn2)no1	29866038	ONXOWYYRLFDMBK-UHFFFAOYSA-N	177.163	0.624	0	50	ACAA	in-vitro
O=C(NC1CC1)c1ccccn1	30952895	SJXFRBJTCADHHF-UHFFFAOYSA-N	162.192	0.974	0	50	ACAA	
CCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N	32098933	UIFFSCXLBNDAFP-KDXUFGMBSA-N	183.251	0.923	0	50	ACAA	
CC(C)(C)OC(=O)NCc1nnn[nH]1	39091278	YZFOPEDXXMVAMD-UHFFFAOYSA-N	199.214	0.224	0	50	ACAA	in-vitro
CC(C)[C@H]1CNCCC1=O	66339376	HBVHMFOBWBIFIC-SSDOTTSWSA-N	141.214	0.821	0	50	ACAA	in-vitro
N=C(N)c1ccc(F)cn1	71186671	HXQLOIZDVCCXNT-UHFFFAOYSA-N	139.133	0.505	0	50	ACAA	
COc1ccc(Cl)c(C(N)=O)n1	71789941	BRLSOLNPLPYREH-UHFFFAOYSA-N	186.598	0.843	0	50	ACAA	in-vitro
Nc1nc(C(=O)O)ccc1C(=O)O	95769067	OPKSHNQGFFNZBN-UHFFFAOYSA-N	182.135	0.060	0	50	ACAA	
COC1(OC)CCC1=O	196463391	SBFQWWVQEZBZMJ-UHFFFAOYSA-N	130.143	0.338	0	50	ACAA	in-vitro
O=C(O)c1ccnn1C1CCOCC1	221435259	CXJSIUBTTAXWQT-UHFFFAOYSA-N	196.206	0.933	0	50	ACAA	
CCCn1nc(C(=O)OC)cc1C=O	238853044	ICFJFKNBOCNKCW-UHFFFAOYSA-N	196.206	0.892	0	50	ACAA	
OCCN(CCO)[C@@H]1[C@H]2CCCC[C@H]21	247959957	PQPPAWXFIUONEF-URLYPYJESA-N	199.294	0.462	0	50	ACAA	
C[C@H]1C[C@H](NN)C[C@@H](C)O1	251757254	DLFCZAKVGZBUCX-KVSKUHBBSA-N	144.218	0.406	0	50	ACAA	
CC(C)[C@H]1NC(=O)[C@@]12C[C@@H]1O[C@@H]1C2	521399198	OETAZJZFHSYBQN-JIOCBJNQSA-N	181.235	0.688	0	50	ACAA	
O=C(O)c1ncc([C@H]2CCNC2)cn1	675069013	AKTTYDLEWCQRRQ-LURJTMIESA-N	193.206	0.252	0	50	ACAA	
CC1(C)C[C@@H](S(C)(=O)=O)CN1	1857778290	VJZSIZQGDWMODY-ZCFIWIBFSA-N	177.269	0.172	0	50	ACAA	
CCNC(=O)c1cnc(C)o1	1875268527	LHOYRDGHYXYCGF-UHFFFAOYSA-N	154.169	0.733	0	50	ACAA	
CN(C)[C@@H]1C[C@H]2C[C@@H]1CN2	1875389738	ZRTFNVYAQVITIO-BWZBUEFSSA-N	140.230	0.298	0	50	ACAA	
CCN(CC)C(=O)[C@@H]1CCCNC1	155113	ZXQKYQVJDRTTLZ-SECBINFHSA-N	184.283	0.854	0	50	ACAA	in-vitro
O=[P@@H](O)c1ccccc1	1996013	MLCHBQKMVKNBOV-UHFFFAOYSA-N	142.094	0.779	0	50	ACAA	
CC(=O)OCC[C@@H](C)OC(C)=O	2043599	MPAGVACEWQNVQO-ZCFIWIBFSA-N	174.196	0.891	0	50	ACAA	
Nc1cc2[nH]c(=O)[nH]c2cc1N	2508284	BRISYWKBJNSDPL-UHFFFAOYSA-N	164.168	0.021	0	50	ACAA	in-vitro
CCCC(=O)N[C@@H]1CCOC1=O	4102229	VFFNZZXXTGXBOG-ZCFIWIBFSA-N	171.196	0.218	0	50	ACAA	in-vitro
NC[C@@H]1CCCC[C@H]1N	5843214	ZUYYQGFCSKJGDO-NKWVEPMBSA-N	128.219	0.463	0	50	ACAA	in-vitro
COn1c(C)nc2ccccc2c1=O	6319396	DJDNMHSJKKCQER-UHFFFAOYSA-N	190.202	0.763	0	50	ACAA	
CNC(=O)c1cccc(N)c1C	8703630	OBWSXRKRUNIISS-UHFFFAOYSA-N	164.208	0.937	0	50	ACAA	in-vitro
O=c1[nH]ccc2[nH]ccc12	14985678	GTNVJVBRPMQWBQ-UHFFFAOYSA-N	134.138	0.856	0	50	ACAA	in-vitro
CC(C)(N)C(=O)N1CCCC1	19672333	XKQJONBYPWBBMO-UHFFFAOYSA-N	156.229	0.346	0	50	ACAA	in-vitro
CC(=O)Nc1ncc(C)[nH]1	32249995	AIEWKBISOOGENG-UHFFFAOYSA-N	139.158	0.677	0	50	ACAA	
c1cnc(N2CCOCC2)cn1	39394746	FFSZVTIOFCMLGM-UHFFFAOYSA-N	165.196	0.313	0	50	ACAA	
CC(C)(C)C(=O)N1CC[C@@H](N)C1	50228605	NPXQQVKSWPXMDX-SSDOTTSWSA-N	170.256	0.592	0	50	ACAA	
O=C(O)c1ccn2ncnc2c1	66327973	YKOPYJAVFLNYGZ-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@@H](O)CC1	100009389	HCFRWBBJISAZNK-IZLXSQMJSA-N	144.170	0.622	0	50	ACAA	in-vitro
O=C1NCC2(CCCCC2)C1=O	117297663	SATYEXHIQKUMOH-UHFFFAOYSA-N	167.208	0.636	0	50	ACAA	
Cc1cnn(C)c1CO	140836803	MFLUBISSILXSRS-UHFFFAOYSA-N	126.159	0.221	0	50	ACAA	
C1C[C@H](CC[C@@H]2CCNC2)CN1	238030149	ROZPUZSGMPMUQE-AOOOYVTPSA-N	168.284	0.986	0	50	ACAA	
COC(=O)C1(CC(=O)O)CC1	259883134	VOTNTGATTLAURM-UHFFFAOYSA-N	158.153	0.414	0	50	ACAA	
C[S@](=N)(=O)c1ncccn1	521399686	FSGRWNRLVOMTOT-JTQLQIEISA-N	157.198	0.512	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@@H]12	1857778425	IIPVWAVONZUJBK-OVHBTUCOSA-N	138.166	0.973	0	50	ACAA	
Cc1c(O)c(=O)ccn1C	6226	TZXKOCQBRNJULO-UHFFFAOYSA-N	139.154	0.399	0	50	ACAA	biogenic,fda
OC[C@H]1CCC=CO1	395653	XMICBFRKICBBKD-ZCFIWIBFSA-N	114.144	0.671	0	50	ACAA	in-vitro
CNCCCC(=O)O	1615390	AOKCDAVWJLOAHG-UHFFFAOYSA-N	117.148	0.071	0	50	ACAA	in-vitro
Cc1ccc2n[nH]c(=O)n2c1	1699024	HWTBGHJRXGNCEF-UHFFFAOYSA-N	149.153	0.331	0	50	ACAA	in-vitro
CCCOC[C@@H](C)O	2039438	FENFUOGYJVOCRY-ZCFIWIBFSA-N	118.176	0.794	0	50	ACAA	
[O-][n+]1cccc(Cl)c1	2582040	NEXUNCTUUDERGR-UHFFFAOYSA-N	129.546	0.973	0	50	ACAA	in-vitro
Cc1cc2c(c(N)n1)C(=O)OC2	19093927	ZNSLUSIEEWIGGC-UHFFFAOYSA-N	164.164	0.643	0	50	ACAA	in-vitro
C1CN[C@H](CN2CCOCC2)C1	19852645	UUUSROHBEMVRKP-VIFPVBQESA-N	170.256	0.071	0	50	ACAA	
C[C@H]1CO[C@@H](C)CN1	20282320	RPSYMAMREDJAES-WDSKDSINSA-N	115.176	0.383	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCC(=O)C1	21994759	MAEFSJWFUPHVPY-ZCFIWIBFSA-N	156.181	0.919	0	50	ACAA	in-vitro
CC1(C)OC[C@H]2OC=C[C@@H](O)[C@@H]2O1	34618604	GAQDIYMHBQNXLE-PRJMDXOYSA-N	186.207	0.411	0	50	ACAA	
COc1cccnc1CN	39050149	YYZWARUBOQAMQS-UHFFFAOYSA-N	138.170	0.549	0	50	ACAA	in-vitro
C[C@H](O)c1cn(C)cn1	39241057	QGZWNTJKBUPORC-YFKPBYRVSA-N	126.159	0.473	0	50	ACAA	in-vitro
CN[C@@H](C)c1nc(C)no1	42384104	LZOUKPQZKZNAIN-BYPYZUCNSA-N	141.174	0.658	0	50	ACAA	in-vitro
CNc1cncc(C(=O)OC)c1	59602694	XIYNYAIMEJCRCU-UHFFFAOYSA-N	166.180	0.910	0	50	ACAA	in-vitro
O=S1(=O)CC(O)(c2ccccc2)C1	96024088	WQQCAQZKDUQKTP-UHFFFAOYSA-N	198.243	0.303	0	50	ACAA	
O=C1[C@H]2C[C@H]3C[C@@H]1CN(C3)C2	100585612	XGZKYPXTXBKQTM-WHUPJOBBSA-N	151.209	0.527	0	50	ACAA	
CC[C@@H]1CNC[C@H](C)N1	149350408	WWMALGPGDWZHRB-NKWVEPMBSA-N	128.219	0.346	0	50	ACAA	
CO[C@@H](C(=O)O)[C@H]1CCCOC1	160606653	LDPJHBQQZAVYLA-NKWVEPMBSA-N	174.196	0.513	0	50	ACAA	
FC(F)[C@@H]1CCOCCN1	219209035	LXEKDVXOEWGAES-YFKPBYRVSA-N	151.156	0.630	0	50	ACAA	
CCOC(=O)[C@H]1CCC(=O)N[C@@H]1C	260179307	PNRXXRIFXZEWAZ-RQJHMYQMSA-N	185.223	0.464	0	50	ACAA	
COc1nsc(OC)c1CN	675075334	MLPQXWJPYSHYEF-UHFFFAOYSA-N	174.225	0.619	0	50	ACAA	
OC1(COC2CCNCC2)CC1	1875387068	MFZYQQCPJZXTOL-UHFFFAOYSA-N	171.240	0.280	0	50	ACAA	
[O-][n+]1cccc(O)c1	152770	YMEZKRMAPQIBQH-UHFFFAOYSA-N	111.100	0.026	0	50	ACAA	in-vitro
N=C(NCC(=O)O)c1ccccc1	167412	ZDTNJTKQGYFSCI-UHFFFAOYSA-N	178.191	0.686	0	50	ACAA	in-vitro
CC[C@@H](CO)NC(=O)c1ccco1	1017069	ZXOGLYJDOSXQBE-ZETCQYMHSA-N	183.207	0.780	0	50	ACAA	in-vitro
COc1ccccc1CC(N)=O	4690618	QHOOQLXZKWMYCC-UHFFFAOYSA-N	165.192	0.723	0	50	ACAA	in-vitro
C[C@H]1CN([C@H](C)C(=O)O)C[C@@H](C)O1	11798219	MXAGXWIBRZPNRW-GJMOJQLCSA-N	187.239	0.569	0	50	ACAA	in-vitro
NC(=O)C1(N)CCCCC1	19430303	GQEXBJOPGJUKIL-UHFFFAOYSA-N	142.202	0.133	0	50	ACAA	in-vitro
COc1ccc2c(=O)oc(=O)[nH]c2c1	21982307	XAJRDVIVFVGXNN-UHFFFAOYSA-N	193.158	0.490	0	50	ACAA	
N[C@H]1CCOc2ccccc2C1=O	36455984	DUNJIIVHSHUCAW-QMMMGPOBSA-N	177.203	0.979	0	50	ACAA	
C1C[C@@H](NC2CC2)CN1	62963621	DIYAZAUDWLXIIE-SSDOTTSWSA-N	126.203	0.100	0	50	ACAA	in-vitro
CC1(C(=O)O)CC(=O)C1	95707266	GURNKGAMQJTVCQ-UHFFFAOYSA-N	128.127	0.440	0	50	ACAA	in-vitro
COC(=O)c1cc2n(n1)CCCC2=O	96516231	XBOCSBQAVDRVGE-UHFFFAOYSA-N	194.190	0.646	0	50	ACAA	
C1=C[C@H]2C[C@H]1CN2	100060424	KPFWYFYRULFDQP-WDSKDSINSA-N	95.145	0.534	0	50	ACAA	in-vitro
CC/C=C/C(=O)N(C)OC	168933221	NWXVJDWUUQRTIS-AATRIKPKSA-N	143.186	0.972	0	50	ACAA	
O[C@@H]1CCCC[C@H]1[C@@H]1COCCN1	241383422	MVFWFHRBUWLEME-LPEHRKFASA-N	185.267	0.526	0	50	ACAA	
Cn1ccc2ccn(CCN)c(=O)c21	409422295	DWNYAWZNGXDOFD-UHFFFAOYSA-N	191.234	0.299	0	50	ACAA	
O=S1(=O)NCCCC12CC2	685944721	WLABPJUIHYXTBP-UHFFFAOYSA-N	161.226	0.232	0	50	ACAA	
C=CC(=O)Nc1nc2cnccn2n1	820437566	XWKGGOQXODYQLP-UHFFFAOYSA-N	189.178	0.249	0	50	ACAA	
CN1CCCC[C@@H]1CO	388346	HXXJMMLIEYAFOZ-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCCCNC1=O	388584	CFZGIDYCUWFUJR-SSDOTTSWSA-N	156.229	0.217	0	50	ACAA	biogenic
CC(=O)N[C@@H](C(=O)O)C(C)(C)C	10021510	WPPXAQGLXQAVTE-LURJTMIESA-N	173.212	0.622	0	50	ACAA	in-vitro
Cc1nc[nH]n1	12398213	PZKFSRWSQOQYNR-UHFFFAOYSA-N	83.094	0.113	0	50	ACAA	
c1cn2cnc3nc[nH]c3c2n1	12501389	OGVOXGPIHFKUGM-UHFFFAOYSA-N	159.152	0.606	0	50	ACAA	in-vivo
Cc1cnc2cc(C(=O)O)nn2c1	13535967	KTXQJOIYJTZWDA-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
CC(=O)Nc1ccc[nH]c1=O	17064298	UHSMYBHUSYABFW-UHFFFAOYSA-N	152.153	0.333	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)N1CCCC1	19092227	OVWPFTZHEITDRW-ZETCQYMHSA-N	157.213	0.945	0	50	ACAA	in-vitro
C[C@@H]1CN(C2CC2)CCN1	23319655	IQEDRJJKXCQPMH-SSDOTTSWSA-N	140.230	0.443	0	50	ACAA	
N[C@@H]1CN(Cc2ccccc2)C[C@H]1N	23361495	HEARQVUKBKMUPY-GHMZBOCLSA-N	191.278	0.157	0	50	ACAA	in-vitro
Nc1c(C(=O)O)sc2ncncc12	35269739	OZOUSKZJDUDQDW-UHFFFAOYSA-N	195.203	0.972	0	50	ACAA	in-vitro
C[C@H]1CN(C2CNC2)C[C@@H](C)O1	54931377	VZBSAVYBLCLTAS-OCAPTIKFSA-N	170.256	0.067	0	50	ACAA	in-vitro
O=C(O)C[C@H]1CC[C@H](O)C1	88189710	IKGUMJUGKJCELW-WDSKDSINSA-N	144.170	0.622	0	50	ACAA	in-vitro
Cc1ncc(O)[nH]1	114786968	RRTJBIJAUFOAGW-UHFFFAOYSA-N	98.105	0.424	0	50	ACAA	
C[C@@H]1NCC[C@H]1N1CCOCC1	205361806	ZEIFKQPBVWHIHZ-DTWKUNHWSA-N	170.256	0.069	0	50	ACAA	
CC1(C)C[C@@H](CO)CCN1	215152245	IPAATFAMYCOKBO-ZETCQYMHSA-N	143.230	0.757	0	50	ACAA	
N[C@H]1CC[C@@H](NC(=O)C2CC2)CC1	238689203	CDIKBRXPAIRDOF-KYZUINATSA-N	182.267	0.783	0	50	ACAA	
N[C@H]1c2ccccc2CS1(=O)=O	256012029	XUQVJUHSNZHUJF-MRVPVSSYSA-N	183.232	0.572	0	50	ACAA	
CN1CCC[C@@H]1CCC(=N)N	692638598	CCLGPVKUMFOQEO-SSDOTTSWSA-N	155.245	0.797	0	50	ACAA	
CC(C)C[C@@H](N)[C@]1(O)CCN(C)C1	958528788	VIFWKEGYFITDPM-ZJUUUORDSA-N	186.299	0.426	0	50	ACAA	
OC[C@H]1OCCN[C@@H]1c1ccccc1	1800414303	MQPRCOLHQGTWQX-GHMZBOCLSA-N	193.246	0.708	0	50	ACAA	
Cc1cc(=O)c(C(N)=O)c(C)[nH]1	406559	IFWDWIZVKITCEB-UHFFFAOYSA-N	166.180	0.091	0	50	ACAA	
OC[C@@H]1CCCC[C@H]1CO	406932	XDODWINGEHBYRT-YUMQZZPRSA-N	144.214	0.777	0	50	ACAA	in-vitro
CNC1CCN(C)CC1	407037	XRYGCVVVDCEPRL-UHFFFAOYSA-N	128.219	0.300	0	50	ACAA	in-vitro
CCC1(C)CC(=O)NC(=O)C1	1688939	ORRZGUBHBVWWOP-UHFFFAOYSA-N	155.197	0.839	0	50	ACAA	in-man
O=C1N[C@@H]2Cc3ccccc3C[C@@H]12	1711512	SIBLEHJQKNTWKH-NXEZZACHSA-N	173.215	0.900	0	50	ACAA	
O=S(=O)(O)CCc1ccccn1	2022066	VRBVUAYEXFCDPE-UHFFFAOYSA-N	187.220	0.512	0	50	ACAA	
CC1(C)C[C@H](C(=O)O)C(=O)O1	5082522	DWKOJUAMEBEFOX-SCSAIBSYSA-N	158.153	0.413	0	50	ACAA	
Nc1ncccc1/C=C/C(=O)O	12359541	HKUVFKTUMTYXQT-ONEGZZNKSA-N	164.164	0.762	0	50	ACAA	in-vitro
COc1ccc(CNN)cc1	19168159	AQURFXLIZXOCLU-UHFFFAOYSA-N	152.197	0.659	0	50	ACAA	in-vitro
NCc1cccc(CO)c1	36949454	KCTYUINIEPILPS-UHFFFAOYSA-N	137.182	0.638	0	50	ACAA	in-vitro
C[C@H]1C[C@H](N)CCN1C	49694171	BVVHNDKLDKPYCI-NKWVEPMBSA-N	128.219	0.428	0	50	ACAA	in-vitro
Clc1cc2ncnn2cn1	72187466	UUPWDQWNBXLWRN-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
Cc1nn2c(CCN)cnc2s1	74941346	MYNAAXIIYXUNBR-UHFFFAOYSA-N	182.252	0.600	0	50	ACAA	
NC(=O)c1ncc(Cl)cc1F	141190994	LPSRKMGUAAQVQQ-UHFFFAOYSA-N	174.562	0.973	0	50	ACAA	in-vitro
CCO[C@H]1OC(=O)[C@H](C)S1	196238930	QJUIPGBPPKNOID-NJGYIYPDSA-N	162.210	0.985	0	50	ACAA	
O=C(O)c1cccc2c1CNCCO2	213671017	AZOZKKWTOKEQDO-UHFFFAOYSA-N	193.202	0.867	0	50	ACAA	
CC12CNC(C(=O)O)(C1)C2	407985877	PBBIAPCMFONELJ-UHFFFAOYSA-N	141.170	0.213	0	50	ACAA	
CC(C)[C@@H]1NC(=O)C12C[C@H]1O[C@@H]1C2	521399199	OETAZJZFHSYBQN-PRJMDXOYSA-N	181.235	0.688	0	50	ACAA	
COc1cc(O)c(OC)cn1	575419573	SOQZQNKEXCGNFV-UHFFFAOYSA-N	155.153	0.804	0	50	ACAA	
O=C1C[C@@H]2[C@H](CN1)C2(F)F	1535543655	NBLIWBJAFVBWHT-DMTCNVIQSA-N	147.124	0.388	0	50	ACAA	
NC[C@]1(O)C[C@H]2CCC[C@H]21	1857781238	AEWOUCMDCGXWBW-BWZBUEFSSA-N	141.214	0.496	0	50	ACAA	
CN1CC[C@H]2CCNC[C@@H]2C1=O	1875330144	PSSGWNZSTVASHK-SFYZADRCSA-N	168.240	0.074	0	50	ACAA	
COC(OC)OC	1729184	PYOKUURKVVELLB-UHFFFAOYSA-N	106.121	0.209	0	50	ACAA	
Fc1cncnc1	1845840	KSPDSMOWMQFPBL-UHFFFAOYSA-N	98.080	0.616	0	50	ACAA	in-vitro
COCC(=O)c1c(O)cc(O)cc1O	2029134	FYRXXSCCOWRCLX-UHFFFAOYSA-N	198.174	0.633	0	50	ACAA	biogenic,in-vitro
c1csc(N2CCNCC2)n1	4290090	WQFWIVTXNKRNJZ-UHFFFAOYSA-N	169.253	0.553	0	50	ACAA	in-vitro
O=C1NC(=O)N2CCCC[C@@H]12	7814923	QBCSJOKGNDNJKE-YFKPBYRVSA-N	154.169	0.091	0	50	ACAA	in-vitro
Cc1ccc(CNN)cc1	19168021	XPBBLOVWHBLPMK-UHFFFAOYSA-N	136.198	0.958	0	50	ACAA	in-vitro
COc1n[nH]cc1C=O	20357655	OSCWQGXDMIFQHT-UHFFFAOYSA-N	126.115	0.231	0	50	ACAA	
O=Cc1cc(CO)ccn1	39050809	QFGLHGDUTUASPA-UHFFFAOYSA-N	137.138	0.386	0	50	ACAA	in-vitro
C[C@H]1C(=O)C2CCN1CC2	39217046	LGOHLIRGPFPGKT-LURJTMIESA-N	139.198	0.670	0	50	ACAA	
c1cc[n+]2c(c1)OCC2	45069054	ZDNGHJUQGMLXHP-UHFFFAOYSA-N	122.147	0.367	0	50	ACAA	
CC(=O)OCc1nc(C)no1	70461104	KHYVPAAKUPNERX-UHFFFAOYSA-N	156.141	0.441	0	50	ACAA	
CC(C)[C@@H](CN)CO	72210240	JUZQUSSFETVSOF-LURJTMIESA-N	117.192	0.210	0	50	ACAA	in-vitro
N[C@H](C(=O)O)[C@H]1CCOC2(CCC2)C1	86904093	GNLBTSUUPGNIPG-YUMQZZPRSA-N	199.250	0.748	0	50	ACAA	
COc1nccc2[nH]ncc12	95628718	BSIQPAUVVYGOSD-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	in-vitro
N[C@@H]1CC[C@@H](C(F)(F)F)NC1	141179758	DTYKPJTZKOJUHO-UHNVWZDZSA-N	168.162	0.628	0	50	ACAA	
OC[C@@]1(c2ccccc2)CCNC1	203916993	SZMUUTFUHJPBFZ-LLVKDONJSA-N	177.247	0.910	0	50	ACAA	in-vitro
O=C(Nc1cc(=O)cc[nH]1)C1CC1	217791522	BHZRRFWBVRDBRO-UHFFFAOYSA-N	178.191	0.723	0	50	ACAA	
C[C@H](NC(=O)CC1CC1)c1nnc[nH]1	225065160	RRWLAWAYTNVWMQ-LURJTMIESA-N	194.238	0.782	0	50	ACAA	
CC(=O)CC1(C(=O)O)CC1	258565507	RCVKECHCOQFOFF-UHFFFAOYSA-N	142.154	0.830	0	50	ACAA	
NC[C@@H]1CC[C@@H](C2CC2)O1	306500446	YCGCLTUHAOEULF-YUMQZZPRSA-N	141.214	0.903	0	50	ACAA	
CC(C)c1c(N)o[nH][n+]1=O	334157624	VCMCMWWWOXKFFX-UHFFFAOYSA-N	144.154	0.228	0	50	ACAA	
COC(=O)CCc1nnc(C)o1	407985929	REFOMIINHFWSLA-UHFFFAOYSA-N	170.168	0.484	0	50	ACAA	
C=CC(=O)N1Cc2cnn(C)c2C1	585124401	BLPWTKNHVXNSEE-UHFFFAOYSA-N	177.207	0.448	0	50	ACAA	
O[C@@H]1CC[C@H]2CCN[C@H]1C2	687805956	NMJCBQIZYTXLTC-BIIVOSGPSA-N	141.214	0.509	0	50	ACAA	
O=C(O)[C@H]1CC2(CC2)CO1	687824890	XTNAJIDFUNLCHY-RXMQYKEDSA-N	142.154	0.640	0	50	ACAA	
Cn1ncc2c(N)cncc21	958717190	NMSMRFVMMYGZOZ-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	
C[C@]1(CN)CC=CCO1	1875275680	ULQHBEVXUNSHCC-SSDOTTSWSA-N	127.187	0.680	0	50	ACAA	
Clc1ccc(N2CCOCC2)nn1	115178	QDXCFLKGKSWHMI-UHFFFAOYSA-N	199.641	0.967	0	50	ACAA	in-vitro
C[C@]1(c2ccccc2)NC(=O)NC1=O	119707	JNGWGQUYLVSFND-SNVBAGLBSA-N	190.202	0.741	0	50	ACAA	in-vitro
CCC(CC)(C(=O)O)C(=O)O	407093	LTMRRSWNXVJMBA-UHFFFAOYSA-N	160.169	0.962	0	50	ACAA	in-vitro
NC(=O)c1nc2ccccc2[nH]1	5974863	XIZCDQOKKYYCRH-UHFFFAOYSA-N	161.164	0.662	0	50	ACAA	in-vitro
Oc1ccccc1-c1nnn[nH]1	12359456	FPUQYVARGFDCGZ-UHFFFAOYSA-N	162.152	0.572	0	50	ACAA	in-vitro
CN(C)C(=O)c1ccc(CN)cc1	12505435	FYWRKAATFPEAEF-UHFFFAOYSA-N	178.235	0.847	0	50	ACAA	in-vitro
CCOCC1(CN)CC1	19092953	ROAVXRSMSAODPL-UHFFFAOYSA-N	129.203	0.762	0	50	ACAA	in-vitro
CC1(CCN)OCCO1	19779167	GVVWCRQQBUQLMZ-UHFFFAOYSA-N	131.175	0.098	0	50	ACAA	in-vitro
OCc1ccon1	26547719	GBCAGXLDCTZCCT-UHFFFAOYSA-N	99.089	0.167	0	50	ACAA	in-vitro
NC(=O)c1ccc2[nH]cnc2c1	27986912	FNLQDVXHDNFXIY-UHFFFAOYSA-N	161.164	0.662	0	50	ACAA	in-vivo
O=C1CC2(CCOCC2)CN1	39038255	KPHVZBBAIJUNAC-UHFFFAOYSA-N	155.197	0.303	0	50	ACAA	in-vitro
CCN1CCc2n[nH]c(C(=O)O)c2C1	40457303	PCDYXULSYOUBNA-UHFFFAOYSA-N	195.222	0.486	0	50	ACAA	
NC[C@H]1C[C@@H]2CC[C@H]1O2	67792734	HOGOLKHCHFSFKN-DSYKOEDSSA-N	127.187	0.513	0	50	ACAA	
NNC12CC(C1)C2	199776014	VYDXZSUSCGFJCQ-UHFFFAOYSA-N	98.149	0.002	0	50	ACAA	in-vitro
Nc1ccc([C@@H]2CCCN2)nn1	259494889	QJVUZCHKGJJLOS-LURJTMIESA-N	164.212	0.483	0	50	ACAA	
Oc1cnc(NC2CC2)nc1	261493870	LBYCOESYCZYOKX-UHFFFAOYSA-N	151.169	0.757	0	50	ACAA	
C=CC(=O)N[C@H]1CCOC[C@@H]1C	301036607	UIEDGDYPEYVHTC-YUMQZZPRSA-N	169.224	0.714	0	50	ACAA	
C1CN([C@@H]2CC[C@@H]3CNC[C@@H]32)CCO1	306463610	IHEHSFWQPZXNBB-OUAUKWLOSA-N	196.294	0.317	0	50	ACAA	
OCC(CO)OCc1ccccc1	389779	UDIPIOHLDFSMLR-UHFFFAOYSA-N	182.219	0.556	0	50	ACAA	in-vitro
O=C(O)c1cnccn1	1081066	NIPZZXUFJPQHNH-UHFFFAOYSA-N	124.099	0.175	0	50	ACAA	metabolite,world
CCOC(=O)C1(N)CC1	1647038	FDKHZRAIKUTQLE-UHFFFAOYSA-N	129.159	0.041	0	50	ACAA	in-vitro
N/N=c1\cc[nH]c2ccccc12	2564381	MYGFXCLXHGITIQ-UHFFFAOYSA-N	159.192	0.942	0	50	ACAA	in-vitro
COC(=O)Cc1ccc(CN)cc1	4202810	OCICDTOQZOSSQU-UHFFFAOYSA-N	179.219	0.861	0	50	ACAA	in-vitro
CC(C)c1n[nH]c(N)n1	6821284	MDLFQCVYROBFIW-UHFFFAOYSA-N	126.163	0.510	0	50	ACAA	
CC(=O)N[C@H](C(=O)O)C1CCCC1	7986294	HHAXMWOBFBJFRE-QMMMGPOBSA-N	185.223	0.766	0	50	ACAA	in-vitro
CCn1c(=O)[nH]c2ccccc2c1=O	12504790	LPMHWRUMVIPIGW-UHFFFAOYSA-N	190.202	0.710	0	50	ACAA	in-vitro
C[C@]1(O)CCCNC1	19090467	LLDKGUNKYFJNPV-LURJTMIESA-N	115.176	0.121	0	50	ACAA	in-vitro
CN1CCc2nc(N)sc2C1	19229986	SAFPFEWXCCYGOX-UHFFFAOYSA-N	169.253	0.713	0	50	ACAA	in-vitro
O=C(O)c1n[nH]c2ncccc12	34928938	UFKAACYLUOQSFH-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
NCc1cn2ncsc2n1	34929206	BZAIJKINYSPWLK-UHFFFAOYSA-N	154.198	0.250	0	50	ACAA	
COC1=CCN(C(C)=O)CC1	39070104	NNZQJSKVONNUKQ-UHFFFAOYSA-N	155.197	0.769	0	50	ACAA	
C1CCC2(COC2)NC1	45028306	FNTBEHJVXDDFRG-UHFFFAOYSA-N	127.187	0.529	0	50	ACAA	in-vitro
N=c1ccccn1CC(=O)O	100141257	YYIQIZYEPWPVKD-UHFFFAOYSA-N	152.153	0.052	0	50	ACAA	in-vitro
O=C1NC=N[C@H]2SC=C[C@@H]12	143764552	HMBHCKZRUIUKPK-NJGYIYPDSA-N	154.194	0.347	0	50	ACAA	
N[C@H]1COc2ncccc2C1	238569721	XUWPVBCNFFGWIR-SSDOTTSWSA-N	150.181	0.344	0	50	ACAA	
OCCc1cnn(CC2CC2)c1	379329406	URAYIBOSLNGDRW-UHFFFAOYSA-N	166.224	0.828	0	50	ACAA	
CCc1n[nH]cc1N1CC[C@@H](CO)C1	685948252	DJELXGYJXZGHLH-MRVPVSSYSA-N	195.266	0.791	0	50	ACAA	
O=C1NCC[C@@]12CC2(F)F	1535364344	ZGRRTNHXMZCFOF-RXMQYKEDSA-N	147.124	0.532	0	50	ACAA	
C[C@H](O)CCN(C)C1=NCCCN1C	1875280676	ODTYYQMQJCSKLI-VIFPVBQESA-N	199.298	0.381	0	50	ACAA	
CNc1ccccc1C(N)=O	93069	KTDNXQLRLSPQOK-UHFFFAOYSA-N	150.181	0.827	0	50	ACAA	biogenic,in-vitro
O[C@@H]1Cc2ccccc2C[C@H]1O	393877	DHTGPMXCRKCPTP-NXEZZACHSA-N	164.204	0.507	0	50	ACAA	in-vitro
OC1(c2cccnc2)CCNCC1	2529120	VVJAZRLYMFLGML-UHFFFAOYSA-N	178.235	0.653	0	50	ACAA	
CC(C)(C)OC(=O)N[C@H]1COC1=O	4198759	HRJDEHQWXAPGBG-YFKPBYRVSA-N	187.195	0.437	0	50	ACAA	in-vitro
CO[C@@H](CCC(=O)O)CC(=O)O	4831464	TURPUAICQCJDTN-YFKPBYRVSA-N	176.168	0.341	0	50	ACAA	
CNC(=O)CC(C)C	5497489	GFWZPTGIVKRQNM-UHFFFAOYSA-N	115.176	0.779	0	50	ACAA	
NC(=O)c1ccc2c(=O)[nH]cnc2c1	15019388	VHPNTKQQTKCONR-UHFFFAOYSA-N	189.174	0.022	0	50	ACAA	in-vitro
COC(=O)CC(C)(C)C(=O)O	17536794	MUXJXSWYXDORJN-UHFFFAOYSA-N	160.169	0.660	0	50	ACAA	in-vitro
Cc1nccnc1C=O	20443794	NLLAFZNIRAPTBK-UHFFFAOYSA-N	122.127	0.598	0	50	ACAA	in-vitro
CC1(C)N[C@@H]2CCCC[C@@H]2NC1=O	22173950	WCIJYVHCHODWEJ-JGVFFNPUSA-N	182.267	0.796	0	50	ACAA	in-vitro
COC(=O)[C@@H](C)C(OC)OC	33606644	CBFKVFFWFXUWDK-RXMQYKEDSA-N	162.185	0.414	0	50	ACAA	
COCCO[C@@H]1CCNC1	36142129	IUCVEPJVGGMMLK-SSDOTTSWSA-N	145.202	0.011	0	50	ACAA	in-vitro
C[C@H]1CCCN1CCO	38000088	CTINRKGSNIHQMR-ZETCQYMHSA-N	129.203	0.463	0	50	ACAA	
c1cc2nccn2cn1	38792174	PQWQQQGKMHENOC-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	in-vitro
Cn1nccc1CC(=O)O	69021240	BUEJONJMFDVIMZ-UHFFFAOYSA-N	140.142	0.047	0	50	ACAA	
NCc1ccc2c(c1)CNC2=O	95642800	RUFMCPVWXYVFAS-UHFFFAOYSA-N	162.192	0.389	0	50	ACAA	in-vitro
CCC(C)(C)C(=O)OCCO	113059740	CRUFITZJZGASJI-UHFFFAOYSA-N	160.213	0.958	0	50	ACAA	
O=C1CNc2nc(C(=O)O)ccc2N1	238854475	NXKSUBHLRWMMJN-UHFFFAOYSA-N	193.162	0.144	0	50	ACAA	in-vitro
O[C@@H]1CCC[C@H]1[C@H]1CCCN1	238857090	YBUHNJVCTFHMMI-DJLDLDEBSA-N	155.241	0.899	0	50	ACAA	
CN1C[C@@H]2CCC(=O)C[C@H]2C1	238901812	MVEQRJSCNVLNHY-YUMQZZPRSA-N	153.225	0.917	0	50	ACAA	
CO[C@@H]1O[C@H](CO)C=C[C@H]1C	257356797	KIGUVKZUIMCOJZ-GJMOJQLCSA-N	158.197	0.542	0	50	ACAA	
O=C1CC2(CCOCC2)CO1	258627625	XJJUVADISIKAQD-UHFFFAOYSA-N	156.181	0.730	0	50	ACAA	
NS(=O)(=O)c1ccc(F)cc1F	159612	PTHLPYKPCQLAOF-UHFFFAOYSA-N	193.174	0.612	0	50	ACAA	in-vitro
C[C@@H]1CCOC1=O	388119	QGLBZNZGBLRJGS-SCSAIBSYSA-N	100.117	0.569	0	50	ACAA	endogenous,in-man
Cc1cc(=O)c(O)co1	1395450	IQXWFHDFTAZGNB-UHFFFAOYSA-N	126.111	0.654	0	50	ACAA	biogenic,in-vitro
CCNC	2031662	LIWAQLJGPBVORC-UHFFFAOYSA-N	59.112	0.226	0	50	ACAA	in-vivo
CC(C)OC(=O)CC[C@@H](N)C(=O)O	2042169	FDVPMGQVGDSDOY-ZCFIWIBFSA-N	189.211	0.130	0	50	ACAA	
CC1(C)OC[C@H](CCO)O1	2583387	YYEZYENJAMOWHW-LURJTMIESA-N	146.186	0.520	0	50	ACAA	in-vitro
O=c1[nH]c2ccccc2c(=O)o1	8739076	TXJUTRJFNRYTHH-UHFFFAOYSA-N	163.132	0.481	0	50	ACAA	in-vivo
Nc1ccn2cnnc2c1	18559934	CZIRYHGCQCRSCD-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	
NCC1(N2CCOCC2)CCCCC1	19362023	MCIDPQNLGSHVEJ-UHFFFAOYSA-N	198.310	0.980	0	50	ACAA	in-vitro
COC(=O)CCNCc1ccco1	19736923	FXFIQQVFTVFWOS-UHFFFAOYSA-N	183.207	0.932	0	50	ACAA	
CC(C)N[C@@H](C)C(=O)O	21952400	LABFFVKLPSJCAN-YFKPBYRVSA-N	131.175	0.458	0	50	ACAA	in-vitro
Cn1cc(C=O)ccc1=O	22199970	HNRUQKXYKJUYGS-UHFFFAOYSA-N	137.138	0.198	0	50	ACAA	
CNCc1ccnc(C)n1	22861483	WBEUDFJDNAHJQT-UHFFFAOYSA-N	137.186	0.504	0	50	ACAA	
CN1CCC(CCO)CC1	34556904	PGPXRIFFCBCWEO-UHFFFAOYSA-N	143.230	0.711	0	50	ACAA	in-vitro
CC1(C(=O)O)CCNCC1	38804031	YORPCQSBLZIBKP-UHFFFAOYSA-N	143.186	0.461	0	50	ACAA	in-vitro
Cc1ncc(O)c(C)n1	39052229	NJRAXBYJSOFRQV-UHFFFAOYSA-N	124.143	0.799	0	50	ACAA	in-vitro
COC(=O)C(C)(C)NC(=O)C(C)C	39126201	XKCCKHXZWMBBFZ-UHFFFAOYSA-N	187.239	0.710	0	50	ACAA	
CCOC(=O)[C@H]1CCCCN1	54009857	SZIKRGHFZTYTIT-SSDOTTSWSA-N	157.213	0.692	0	50	ACAA	in-vitro
CO[C@@H]1CC[C@H](N)C1	86405613	BVILPGWUKJERFN-NTSWFWBYSA-N	115.176	0.513	0	50	ACAA	in-vitro
CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100378871	WHRYLXXHLFPFNZ-DKXJUACHSA-N	177.203	0.423	0	50	ACAA	
N[C@H]1C[C@H]2C=C[C@H]1C2	102205428	CYMRDAUUJQRTGL-ACZMJKKPSA-N	109.172	0.910	0	50	ACAA	
C[C@@H](CO)c1ncc[nH]1	113999583	PRQKWQBYKJQGJS-YFKPBYRVSA-N	126.159	0.506	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2CCCN(C2)C1	149602271	JISBQNKQGWIOQM-HTQZYQBOSA-N	169.224	0.803	0	50	ACAA	
CCOC(=O)c1cn(C)nc1C=O	167403442	WUHFNNFLPCZKIV-UHFFFAOYSA-N	182.179	0.409	0	50	ACAA	in-vitro
CCN1CCOC12COC2	238240490	YSZZHPCPRBBHQY-UHFFFAOYSA-N	143.186	0.065	0	50	ACAA	
N[C@H]1COC2(CCC2)C1	238568877	FOBOXLVXXYQTAK-ZCFIWIBFSA-N	127.187	0.657	0	50	ACAA	
NS(=O)(=O)c1sccc1C=O	306256798	WZZUOOZTMDXOOS-UHFFFAOYSA-N	191.233	0.208	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CCCOCC1	958527701	FAOABVRWAYXZIG-DTWKUNHWSA-N	173.256	0.655	0	50	ACAA	
C=CC(=O)NC[C@H](OC)[C@H]1CCOC1	1335860378	OQOLBQAWWPEVOS-IUCAKERBSA-N	199.250	0.340	0	50	ACAA	
OCc1cn(-c2ccccc2)nn1	97704	UBFOXHGJGFQOFV-UHFFFAOYSA-N	175.191	0.760	0	50	ACAA	in-vitro
Cc1ccnc(SCC(=O)O)n1	155566	CGMJQRAIQBSTCC-UHFFFAOYSA-N	184.220	0.962	0	50	ACAA	in-vitro
N[C@@H](CO)Cc1ccc(O)cc1	403179	DBLDQZASZZMNSL-MRVPVSSYSA-N	167.208	0.254	0	50	ACAA	in-vitro
CC(C)N(C)C	1845412	VMOWKUTXPNPTEN-UHFFFAOYSA-N	87.166	0.956	0	50	ACAA	
C[C@H]1COC[C@H](C)N1	3875938	MDKHWJFKHDRFFZ-WDSKDSINSA-N	115.176	0.383	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@H]1CN	16083194	XTIGSUFOTRCYOO-ZETCQYMHSA-N	186.255	0.955	0	50	ACAA	in-vitro
CC(C)c1nc(CO)no1	19089872	VGQFCAAVDHZPFI-UHFFFAOYSA-N	142.158	0.685	0	50	ACAA	in-vitro
CC1=NO[C@@](C)(C(=O)O)C1	19093278	SKHXMZPMVWJQQE-ZCFIWIBFSA-N	143.142	0.626	0	50	ACAA	in-vitro
COC(=O)C1=C(N)CCC1	39083099	OARCSIKUSBVKAW-UHFFFAOYSA-N	141.170	0.556	0	50	ACAA	in-vitro
CCNCCNC(C)(C)C	39712270	GREKOMBGZSSZQI-UHFFFAOYSA-N	144.262	0.984	0	50	ACAA	
N[C@@H]1C(=O)NCc2ccccc21	82046676	PRVYXGQGPCTVJF-QMMMGPOBSA-N	162.192	0.316	0	50	ACAA	
NCc1ccc2ccnn2c1	82839958	SGCLGWGJZMBHGJ-UHFFFAOYSA-N	147.181	0.793	0	50	ACAA	
N[C@@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	250512296	CQZPRWFZMVAJOG-WZQOZDJLSA-N	141.214	0.495	0	50	ACAA	
CC[C@@H](N)[C@@]1(O)CCCOC1	958527526	BRWJNEAYMPTWRM-HTQZYQBOSA-N	159.229	0.265	0	50	ACAA	
CC(C)(C)[N@]1N[C@@H]1[C@H]1N[N@@]1C(C)(C)C	1857524844	PCVCMPOFRFEMRA-JIQLLMHVSA-N	198.314	0.876	0	50	ACAA	
CCCCNC(=S)NN	2168525	KNGDMOLRXYKGAD-UHFFFAOYSA-N	147.247	0.124	0	50	ACAA	in-vitro
COc1ncc(C=O)c(OC)n1	2504602	AJTAWJHBACJZAL-UHFFFAOYSA-N	168.152	0.306	0	50	ACAA	in-vitro
Nc1nc(COc2ccccc2)n[nH]1	4227406	XXHUVGCYCSAISW-UHFFFAOYSA-N	190.206	0.966	0	50	ACAA	
O=C(O)CCN1CCCC1=O	4298376	XOMYTIUVNSWEAI-UHFFFAOYSA-N	157.169	0.084	0	50	ACAA	in-vitro
CC(=O)c1cn[nH]c1C	15442858	MITHGUSEVJOZDH-UHFFFAOYSA-N	124.143	0.921	0	50	ACAA	
COC1CC(N)C1	66351429	CTZHBPUHGUPFSN-UHFFFAOYSA-N	101.149	0.123	0	50	ACAA	in-vitro
CC1(C)CC(=O)C(C(N)=O)C(=O)C1	100964694	CXYHFBSJWRHKML-UHFFFAOYSA-N	183.207	0.046	0	50	ACAA	
O=C(O)c1nnc2c(F)cccn12	238712829	ZDJXNKXFFSYTSJ-UHFFFAOYSA-N	181.126	0.567	0	50	ACAA	
N[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	247664241	VFQPATLMWOXSLQ-RULNZFCNSA-N	167.208	0.611	0	50	ACAA	
O=C(O)c1c(O)cnc2[nH]cnc12	253403658	QHJFNNPABOWWDY-UHFFFAOYSA-N	179.135	0.362	0	50	ACAA	
C=CC(=O)N1CCO[C@H](CCF)C1	691996714	PIQBFDNZQJHPBL-MRVPVSSYSA-N	187.214	0.759	0	50	ACAA	
O=C1COc2ccccc2C(=O)N1	134953	LASIQOVJNPVKJM-UHFFFAOYSA-N	177.159	0.335	0	50	ACAA	in-vitro
OCc1ccc(N2CCOCC2)nc1	158862	NXKXCMMRCZMJRJ-UHFFFAOYSA-N	194.234	0.411	0	50	ACAA	in-vitro
CC(C)NC(=O)C1CC1	396303	VXCRRRAZVHYGPA-UHFFFAOYSA-N	127.187	0.921	0	50	ACAA	in-vitro
O=c1ccnc2ccccn12	1610073	NYJWYCAHJRGKMI-UHFFFAOYSA-N	146.149	0.695	0	50	ACAA	in-vitro
O=C1CCCC(=O)N1Br	2164661	ZJEQUGWMBSKCCM-UHFFFAOYSA-N	192.012	0.835	0	50	ACAA	
CNCc1cn(C)nc1C	2388762	VRIUFQOIUWBJCX-UHFFFAOYSA-N	139.202	0.448	0	50	ACAA	in-vitro
O=C(C(=O)N1CCCC1)N1CCCC1	4591934	SMBXWPFXWVYULG-UHFFFAOYSA-N	196.250	0.231	0	50	ACAA	
O=c1[nH]cccc1F	8698105	CISUDJRBCKKAGX-UHFFFAOYSA-N	113.091	0.514	0	50	ACAA	in-vitro
Nc1cn[nH]c(=O)c1Cl	17300623	FEWPCPCEGBPTAL-UHFFFAOYSA-N	145.549	0.006	0	50	ACAA	in-vitro
CCSc1nccc(=O)[nH]1	17946261	OEHRELACOJFJQI-UHFFFAOYSA-N	156.210	0.882	0	50	ACAA	
CNc1ncccc1C=O	19088574	HLHGWWKGIQXCKA-UHFFFAOYSA-N	136.154	0.936	0	50	ACAA	in-vitro
C1CCN([C@H]2CCNC2)CC1	22467301	BTZQCTWJDFNRMS-VIFPVBQESA-N	154.257	0.834	0	50	ACAA	in-vitro
O=C1OC[C@@H]2COCC[C@H]12	25878062	GAMLFUIDCHFNBO-WDSKDSINSA-N	142.154	0.196	0	50	ACAA	
COC(=O)c1ccc(CO)c(OC)c1	39039268	DQEZWNXDNYVFND-UHFFFAOYSA-N	196.202	0.974	0	50	ACAA	in-vitro
COC(=O)[C@H]1C(=O)CC[C@H]1C	43763709	SVYJAKSNXZQAQI-IYSWYEEDSA-N	156.181	0.775	0	50	ACAA	
COc1cnc(C=O)cn1	66322899	KSOOMHYFEFVYRI-UHFFFAOYSA-N	138.126	0.298	0	50	ACAA	in-vitro
O=C(O)Cc1ncc[nH]1	66348452	WUJUYHMGDPTLMG-UHFFFAOYSA-N	126.115	0.037	0	50	ACAA	in-vitro
CCN[C@H]1CCOC1	70962357	DWJJNIVNJZJFRB-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
CC(=O)NN1C(=O)CC[C@@H]1C	71773357	JYYPZDBKYQUFOE-YFKPBYRVSA-N	156.185	0.048	0	50	ACAA	
Cc1ccc(=O)n([C@H](C)[C@H](C)O)n1	71773371	NIOXLFMQDNBWOK-SFYZADRCSA-N	182.223	0.494	0	50	ACAA	
CC(C)[C@@H](CN(C)C)C(=O)O	86685867	IJJLIOVDQBNHOU-SSDOTTSWSA-N	159.229	0.905	0	50	ACAA	
C[C@@]1(C(=O)O)C(=O)Nc2cnccc21	96663635	PLURBFAOGWJFIO-VIFPVBQESA-N	192.174	0.376	0	50	ACAA	
CC[C@@H]1CNCC(C)(C)N1	212973688	WCKZXMKECXRNEQ-SSDOTTSWSA-N	142.246	0.736	0	50	ACAA	
CC1(C)CC[C@H](CO)CN1	215153085	AQXNGRCZOYESII-ZETCQYMHSA-N	143.230	0.757	0	50	ACAA	
O=C(c1ccccn1)c1nnc[nH]1	253393447	NHFSQGYPPBHEQN-UHFFFAOYSA-N	174.163	0.431	0	50	ACAA	
COC(=O)c1cc(N)c(N)c(OC)c1	575639041	ZGEHONDIAKGFJN-UHFFFAOYSA-N	196.206	0.646	0	50	ACAA	
O=[S@](O)c1ccc2nc(O)[nH]c2c1	675059599	KAPZNQAWIOHMSW-UHFFFAOYSA-N	198.203	0.849	0	50	ACAA	
Cc1n[nH]c(C)n1	1435792	XYYXDARQOHWBPO-UHFFFAOYSA-N	97.121	0.422	0	50	ACAA	in-vitro
O=C(O)c1ccc(F)nc1	1682844	UJDLCTNVHJEBDG-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
NNc1ccc(CC(=O)O)cc1	1703336	OLNQXLSMGCYOIM-UHFFFAOYSA-N	166.180	0.599	0	50	ACAA	in-vitro
CCCn1ccc(C(=O)O)n1	2537963	PAOWDTSRDBLTFW-UHFFFAOYSA-N	154.169	0.991	0	50	ACAA	
CCCNC(=O)[C@H]1CCCN1	2643986	ITPBGPDKSKEXEA-SSDOTTSWSA-N	156.229	0.265	0	50	ACAA	in-vitro
CC(C)[C@H](O)C[C@H](C)O	3881858	YRDZJWZHGKDMBL-NKWVEPMBSA-N	132.203	0.774	0	50	ACAA	
NC(=O)C[C@@H]1CCCCN1	4593855	RNGRYWXHDOJTFX-LURJTMIESA-N	142.202	0.004	0	50	ACAA	biogenic,in-vitro
NC[C@@H](O)COc1ccccc1	8466271	JZEHWMUIAKALDN-MRVPVSSYSA-N	167.208	0.385	0	50	ACAA	in-vitro
Cc1nc(Cl)n[nH]1	14982426	AEDKVRCTAMEXHJ-UHFFFAOYSA-N	117.539	0.767	0	50	ACAA	in-vitro
C[C@H](N)c1ncc[nH]1	35255571	IIRFPANPYNPFMC-BYPYZUCNSA-N	111.148	0.429	0	50	ACAA	in-vitro
N[C@H](Cc1cncs1)C(=O)O	44284711	XEGDVXZYFYKJJR-RXMQYKEDSA-N	172.209	0.098	0	50	ACAA	
NCc1cc(F)ccn1	44831826	DNMPPSVFDPNLTC-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	
Cc1ccc(OCCN)nc1	51870097	KUMIOJQXBGJULR-UHFFFAOYSA-N	152.197	0.728	0	50	ACAA	
CN(C)C(=O)N1CCC[C@@H](N)C1	78677383	ZSKQKQLNOZOOFP-SSDOTTSWSA-N	171.244	0.091	0	50	ACAA	in-vitro
CN1CC(F)(F)C[C@H]1CN	95743520	DCEFDJSAWWFGRW-YFKPBYRVSA-N	150.172	0.285	0	50	ACAA	
CN1CCC2(CC[C@@H](CO)O2)CC1	110914935	QNSWHCGXUNXAET-VIFPVBQESA-N	185.267	0.622	0	50	ACAA	in-vitro
N[C@@H]1C[C@H]1O[C@H]1CCCCO1	247644305	JDCHTSRZCFQCAC-PRJMDXOYSA-N	157.213	0.629	0	50	ACAA	
COCCc1coc(N)n1	252483000	DSASAUWSMQPBRJ-UHFFFAOYSA-N	142.158	0.446	0	50	ACAA	
CC(C)N1CCN=C1CN	585139508	HFOJERJJIHEMIV-UHFFFAOYSA-N	141.218	0.068	0	50	ACAA	
CC(C)[C@H](N)C1(O)CCOCC1	958528946	ZGSYBMMNIQOOIT-QMMMGPOBSA-N	173.256	0.511	0	50	ACAA	
Oc1cc(O)c2c(n1)NCCC2	1535538986	XUDKYRHEOCYBHC-UHFFFAOYSA-N	166.180	0.851	0	50	ACAA	
C[C@@H](N)C12CC(CO1)C2	1535640665	QVXDKXKQPXYPFW-GRQBKTHUSA-N	127.187	0.513	0	50	ACAA	
CO[C@@H]1CN2CCC[C@@]2(C(=O)O)C1	1536220615	VWYBZKWKJYTOSD-CBAPKCEASA-N	185.223	0.324	0	50	ACAA	
CCOC(=O)[C@@H](N)C(C)C	162644	BQIVJVAZDJHDJF-LURJTMIESA-N	145.202	0.533	0	50	ACAA	biogenic,in-vitro
C[C@@H](O)CC[C@@H](C)O	388716	OHMBHFSEKCCCBW-PHDIDXHHSA-N	118.176	0.528	0	50	ACAA	in-vitro
CC1(C)CN[C@@H](C(=O)O)C1	1728289	BDNWSJQJILLEBS-RXMQYKEDSA-N	143.186	0.459	0	50	ACAA	in-vitro
O=S(=O)(O)c1cccc(Cl)n1	2599039	FVCRHRGJNJCJQS-UHFFFAOYSA-N	193.611	0.982	0	50	ACAA	in-vitro
CCn1nc(C)c(CN)c1C	2755764	YTTHMHICPSKVKX-UHFFFAOYSA-N	153.229	0.979	0	50	ACAA	in-vitro
COc1nnc(O)s1	3650785	LRENRSMVTOWJKZ-UHFFFAOYSA-N	132.144	0.252	0	50	ACAA	in-vitro
Cc1[nH]c(=O)[nH]c1C	4218943	JRKFAGHOOSDGOQ-UHFFFAOYSA-N	112.132	0.320	0	50	ACAA	in-vitro
CCCC[S@](=O)C[C@@H](O)COC	4948609	BKVFYAIVIXMLFY-QPUJVOFHSA-N	194.296	0.543	0	50	ACAA	
O=c1ccc(F)c[nH]1	8698071	KLULSYPVWLJZAO-UHFFFAOYSA-N	113.091	0.514	0	50	ACAA	in-vitro
CNCCCc1cn[nH]c1	12397664	YWYRBSKJUUSZOE-UHFFFAOYSA-N	139.202	0.562	0	50	ACAA	in-vitro
NCCCNc1cccnc1	19090975	ZQMAVYVCEUHMSB-UHFFFAOYSA-N	151.213	0.842	0	50	ACAA	in-vitro
O=C(O)c1ccccc1-n1cncn1	20080188	INJKHFHZWYNONQ-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
C[C@H]1CCN1	20380829	DLBWPRNUXWYLRN-BYPYZUCNSA-N	71.123	0.368	0	50	ACAA	
Cn1ccnc1C1CCNCC1	33487578	RBCWEOIVHCTFFN-UHFFFAOYSA-N	165.240	0.887	0	50	ACAA	in-vitro
N=C(N)c1ncc(F)cc1F	38391966	DUKJVWUITYUNPT-UHFFFAOYSA-N	157.123	0.644	0	50	ACAA	in-vitro
C[C@@H](C(N)=O)n1cc(Cl)cn1	41368018	QNZUGPYSCSYISP-BYPYZUCNSA-N	173.603	0.583	0	50	ACAA	
CCc1c(C(=O)O)nnn1CC	50214052	DJYNHENSHQXWEC-UHFFFAOYSA-N	169.184	0.559	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)[C@@H]1CCOC2(CCC2)C1	86904096	GNLBTSUUPGNIPG-HTQZYQBOSA-N	199.250	0.748	0	50	ACAA	
C[C@]1(O)CC[C@@H](N)C1	87653678	IYFHJEJEAYGRRF-RITPCOANSA-N	115.176	0.249	0	50	ACAA	
CC[C@@H](C)N1C[C@H](C(=O)OC)CC1=O	90414421	RSYBWNDNXZMBNQ-HTQZYQBOSA-N	199.250	0.806	0	50	ACAA	in-vitro
Cc1ocnc1CN(C)[C@H]1CCNC1	128579568	PCPCCARECSKSKY-VIFPVBQESA-N	195.266	0.777	0	50	ACAA	
COC(=O)c1cc2c(n1C)CCNC2	259720319	WPMYNXNAXMLNII-UHFFFAOYSA-N	194.234	0.457	0	50	ACAA	
Cc1c[nH]c([C@]2(N)CCOC2)n1	307398706	YUIQTOPHSCSQMT-QMMMGPOBSA-N	167.212	0.292	0	50	ACAA	
C[C@@H]1C[C@H](N)[C@@H](C)O1	307600374	QWPJBFFXUSOVHB-PBXRRBTRSA-N	115.176	0.511	0	50	ACAA	in-vitro
CC1([C@@H]2CNCCO2)N=N1	1535539219	QYLRWTDPRQLHNV-YFKPBYRVSA-N	141.174	0.157	0	50	ACAA	
O=C1NC2(CCC2)C2(CCNCC2)O1	1535543436	NVBBUCICFWZAQL-UHFFFAOYSA-N	196.250	0.771	0	50	ACAA	
CC1=N[C@@](C)(CN)CS1	1775956162	XROOVINAVDNFJR-LURJTMIESA-N	144.243	0.869	0	50	ACAA	
COc1cc(C(=O)O)c(OC)nn1	154088	ONEYDHWMGJRWEV-UHFFFAOYSA-N	184.151	0.192	0	50	ACAA	in-vitro
CNc1cc(Cl)nc(N)n1	330446	CXWJDRREGHIEMH-UHFFFAOYSA-N	158.592	0.754	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(O)CN2CCC1CC2	392756	FBZKUNAGFJRJJT-JTQLQIEISA-N	199.250	0.006	0	50	ACAA	
CCO[C@H](C)CCO	393343	UTVOVDXBOIGHTP-ZCFIWIBFSA-N	118.176	0.794	0	50	ACAA	
Cn1ccnc1C=O	1069169	UEBFLTZXUXZPJO-UHFFFAOYSA-N	110.116	0.233	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCSCN1	1846252	JZKHUBWXBZINMO-BYPYZUCNSA-N	147.199	0.124	0	50	ACAA	in-man
NCc1cncs1	4771123	XDNQVUAKCAPBIG-UHFFFAOYSA-N	114.173	0.602	0	50	ACAA	in-vitro
COc1ccc(N)c(C)n1	8698260	DMVBGEPFAZKPAP-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
Cn1ccnc1[C@@H](N)C1CC1	11848553	UQAHJVSDSGXTPI-ZETCQYMHSA-N	151.213	0.830	0	50	ACAA	in-vitro
CCOC(=O)CC(C)(C)CN	17673492	SZJAWKCNGDBTQR-UHFFFAOYSA-N	159.229	0.925	0	50	ACAA	in-vitro
CC[C@@H](N)c1ncnn1C	19091712	SGXWUDGJVDSLSF-RXMQYKEDSA-N	140.190	0.225	0	50	ACAA	in-vitro
CCN(C)C[C@@H](C)CN	19092713	SICIHXOPFHRGOG-ZETCQYMHSA-N	130.235	0.533	0	50	ACAA	in-vitro
CC(C)N1CCNCC1	19735213	WHKWMTXTYKVFLK-UHFFFAOYSA-N	128.219	0.300	0	50	ACAA	in-vitro
CNCc1nc(C2CC2)no1	20015254	UXYMIZJTYJBFGD-UHFFFAOYSA-N	153.185	0.666	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCN(C)C1	34085378	ZWWOGQHZGYEOFM-LURJTMIESA-N	143.186	0.111	0	50	ACAA	
CCCCOC(=O)CN	37022908	ONDMKQWGMAVUNZ-UHFFFAOYSA-N	131.175	0.288	0	50	ACAA	in-vitro
Nc1nc2c(Cl)cccn2n1	91692712	MWSWBCKCTLMDKD-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
O=C1N[C@H]2C=CC=C[C@H]1C=C2	100067192	OTDUKMQLDZYJCD-YUMQZZPRSA-N	147.177	0.783	0	50	ACAA	
CNC(=O)c1cnc(Cl)cn1	113800780	GTMQCCYEWVSVPW-UHFFFAOYSA-N	171.587	0.490	0	50	ACAA	
O=C(c1ncc[nH]1)C(F)F	143363849	UAJNIZRZSBHFKQ-UHFFFAOYSA-N	146.096	0.858	0	50	ACAA	
NCc1ccn(-c2cccnc2)n1	232083426	NJDGSGMIKZNVLW-UHFFFAOYSA-N	174.207	0.726	0	50	ACAA	
COC(=O)c1nc(Cl)nn1C	238350789	DEAUVVXOXLNQDK-UHFFFAOYSA-N	175.575	0.255	0	50	ACAA	
O=C1N[C@H](C2CC2)[C@]12CCCO2	238854781	PIPPXYYKUIIFFE-VXNVDRBHSA-N	167.208	0.444	0	50	ACAA	
C[C@H]1NC[C@@H]1F	307065738	UXEHOOOMCCXWNZ-DMTCNVIQSA-N	89.113	0.316	0	50	ACAA	
COC(=O)[C@]1(CN)C[C@@H]1C1CC1	601014758	BPYFLUFKCCEQNW-APPZFPTMSA-N	169.224	0.534	0	50	ACAA	
C=CC(=O)NC[C@H]1C[C@@H]2COC[C@@H]2O1	724568501	JOUSNGYZGNYCOD-HLTSFMKQSA-N	197.234	0.093	0	50	ACAA	
COC(=O)C[C@H]1COC(C)(C)CN1	1857783423	NIBJLDUTEGHSJT-ZETCQYMHSA-N	187.239	0.317	0	50	ACAA	
CCN(CC)C(=O)[C@H]1CCCNC1	155111	ZXQKYQVJDRTTLZ-VIFPVBQESA-N	184.283	0.854	0	50	ACAA	in-vitro
CC1(C)C[C@@H]1C(N)=O	158275	YBZQRYWKYBZZNT-SCSAIBSYSA-N	113.160	0.518	0	50	ACAA	in-vitro
Cc1cc(CC(=O)O)on1	403274	POEFJFLAFQWOTL-UHFFFAOYSA-N	141.126	0.610	0	50	ACAA	in-vitro
O=C(O)c1ccnc2[nH]cnc12	1588279	CEZJOKOKGRAPMR-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
C[C@@H](N)[C@@H]1CCCCNC1=O	3191778	CKDIVWATOSYNJT-RQJHMYQMSA-N	156.229	0.250	0	50	ACAA	
CC(C)[C@@H](O)C[C@@H](C)O	3881857	YRDZJWZHGKDMBL-RQJHMYQMSA-N	132.203	0.774	0	50	ACAA	
O=C(O)CN1CCCCCC1=O	3888033	XDUKSLKUCXNKPD-UHFFFAOYSA-N	171.196	0.474	0	50	ACAA	in-vitro
COC(=O)/C=C/[C@H]1COC(C)(C)O1	4533460	VXZZSPHSNBVYHV-KPJROHGDSA-N	186.207	0.867	0	50	ACAA	
[O-][n+]1cc2ccccc2cn1	5740159	PRBHEDKMKAOBBP-UHFFFAOYSA-N	146.149	0.868	0	50	ACAA	
O=C1CCCC2=NCCCN12	25624428	SENZWMNCHJFUGV-UHFFFAOYSA-N	152.197	0.801	0	50	ACAA	
O=c1cnc(Cl)c[nH]1	34363470	MPQIKXKJHKXJQC-UHFFFAOYSA-N	130.534	0.423	0	50	ACAA	in-vitro
O=C1C[C@@H](C2CNC2)CCO1	95704850	GTEYRGVBSGFRTE-LURJTMIESA-N	155.197	0.159	0	50	ACAA	
CO[C@@H](C)CO[C@H](C)C(=O)O	134060983	TXGFGIBALMMHSN-NTSWFWBYSA-N	162.185	0.511	0	50	ACAA	
O=C1OC[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]12	136830368	KIAQKKYOUVIGII-UCROKIRRSA-N	152.149	0.113	0	50	ACAA	
COc1cc(C)nc(O)c1CN	146776864	DOEQLKDKJVHZND-UHFFFAOYSA-N	168.196	0.563	0	50	ACAA	in-vitro
CCc1cc(O)on1	147431726	KGMAWWYCDGFEAL-UHFFFAOYSA-N	113.116	0.943	0	50	ACAA	
C[C@H]1[C@H](C)N(C)CC[C@H]1O	169683737	RKKHEISNQPMYEF-BIIVOSGPSA-N	143.230	0.707	0	50	ACAA	
COC(=O)c1cn(C)c2nccnc12	261272524	PVKZVESZAMWASP-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	in-vitro
Cn1[nH]nnc1=N[C@@H]1C[C@@H]2CCC[C@H]21	897177747	UZQQBUZHBXXZCF-XLPZGREQSA-N	193.254	0.233	0	50	ACAA	
CC(=O)N[C@H](O)C(=O)c1ccccc1	230488	PFGGISJHTXCRGI-SNVBAGLBSA-N	193.202	0.324	0	50	ACAA	in-vitro
C1CC1c1nn[nH]n1	2559289	JOMBXHCJYIMCPC-UHFFFAOYSA-N	110.120	0.077	0	50	ACAA	in-vitro
Nc1ccc2c(c1)CC(=O)N2	2577873	JPUYXUBUJJDJNL-UHFFFAOYSA-N	148.165	0.763	0	50	ACAA	in-vitro
C[C@@H](O)CC(C)(C)O	3860897	SVTBMSDMJJWYQN-RXMQYKEDSA-N	118.176	0.528	0	50	ACAA	world
COC(=O)N[C@H](C(=O)O)C(C)(C)C	16698174	NWPRXAIYBULIEI-RXMQYKEDSA-N	189.211	0.842	0	50	ACAA	in-vitro
Oc1ccc([C@H]2CNCCN2)cc1	38545436	SASIFHOHGBPKMK-SNVBAGLBSA-N	178.235	0.626	0	50	ACAA	in-vitro
CC(C)(C)O[C@H]1CCC(=O)[C@@H]1O	43763565	DNIFTMMLBHDFBT-YUMQZZPRSA-N	172.224	0.894	0	50	ACAA	
Cc1ccc2c(N)[nH]nc2n1	90397630	ICQJGRLWSLEFFW-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	in-vitro
CN1CCC/C1=C\[N+](=O)[O-]	100242405	BJFPEODODUCJLP-AATRIKPKSA-N	142.158	0.830	0	50	ACAA	
CCOC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1N	117921266	SMNRHCYSKKEJLS-XSPKLOCKSA-N	181.235	0.699	0	50	ACAA	
COCCc1cnn(C)c1	145145378	RKYUAVAYWLPUGD-UHFFFAOYSA-N	140.186	0.609	0	50	ACAA	in-vitro
OCC[C@@H]1CN(CC2CC2)CCN1	205361562	RWHLJIGMDPQFHN-SNVBAGLBSA-N	184.283	0.053	0	50	ACAA	
CC1(C)[C@@H]2OCCC[C@H]2[C@@]1(N)C(=O)O	216579823	KFBWPOWJKBRHNJ-BRDIYROLSA-N	199.250	0.604	0	50	ACAA	
C1C[C@H]2N(C1)CCNC21CCOCC1	225792657	DECGYTWYVGJGSW-SNVBAGLBSA-N	196.294	0.603	0	50	ACAA	
CO[C@H]1C[C@@H](O)C1	238363888	OSYROIVZPXZWOK-URHBZAFASA-N	102.133	0.156	0	50	ACAA	
O=C1[C@H]2OC[C@@H](O2)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	245236945	WWJUWUYPLQLOEI-XFGCXVPFSA-N	192.214	0.749	0	50	ACAA	
CC1(C)CC(=O)O[C@H]1CN	757204031	KXFNNKYARLNVFH-YFKPBYRVSA-N	143.186	0.287	0	50	ACAA	
Nc1cccc2c1[C@H]1O[C@H]2[C@@H](O)[C@@H]1O	1857783513	VFWGJZXWZVQIOA-AXTSPUMRSA-N	193.202	0.117	0	50	ACAA	
CC(C)C(=N)N	1420839	NDAJNMAAXXIADY-UHFFFAOYSA-N	86.138	0.578	0	50	ACAA	in-vitro
Cn1cc(O)cn1	2564583	FQASUNMXKLPOOF-UHFFFAOYSA-N	98.105	0.126	0	50	ACAA	in-vitro
COc1ccc(C(N)=O)c(O)c1	4204347	BCYRZPCPWKCINY-UHFFFAOYSA-N	167.164	0.500	0	50	ACAA	in-vitro
Cc1ccc(N2CCNCC2)nc1	19015158	QDRKPHJFMGUXPN-UHFFFAOYSA-N	177.251	0.800	0	50	ACAA	in-vitro
CCc1ocnc1C(=O)O	19090363	CLOYJOKTKPMQCH-UHFFFAOYSA-N	141.126	0.935	0	50	ACAA	in-vitro
COC(=O)C[C@H]1CCNC1	26898413	QKONQSPVWNDJJQ-ZCFIWIBFSA-N	143.186	0.159	0	50	ACAA	in-vitro
O=C(O)c1cn2c(n1)CCCC2	40448488	VSQKTNVCXGXCHB-UHFFFAOYSA-N	166.180	0.918	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CC[C@@H](O)CO1	59330801	ZEJKVCZXCLPEPS-RNFRBKRXSA-N	174.196	0.089	0	50	ACAA	
O=C(O)c1c[nH]c2ncncc12	83269554	PSULVWVAFBHGQB-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
CN1C(=O)CCC12CCNCC2	83351139	WSHZHUWNJGPKTE-UHFFFAOYSA-N	168.240	0.361	0	50	ACAA	
CC(=O)NCCCNC(C)(C)C	95918040	DWGDSPYGHJHJMG-UHFFFAOYSA-N	172.272	0.901	0	50	ACAA	
COC1(OC)[C@H]2C=C[C@H]1C[C@@H]2O	104305279	CEVFEXCSHWWEBJ-FXQIFTODSA-N	170.208	0.542	0	50	ACAA	
N#CN1[C@H]2CC[C@H]1CC(O)C2	168208048	VBUHXKBMNPGXJZ-BQBZGAKWSA-N	152.197	0.455	0	50	ACAA	
CO[C@@H]1CCC[C@H]1[C@H]1COCCN1	238850492	BWXPSNQOWXFCJF-IVZWLZJFSA-N	185.267	0.790	0	50	ACAA	in-vitro
CNC(=O)N[C@H]1CC[C@H](O)CC1	252585889	LXGUFTNPQUYUTQ-LJGSYFOKSA-N	172.228	0.219	0	50	ACAA	
C[C@H]([C@H]1CCNC1)N1CC[C@H](O)C1	306394428	DTOPDICROYGMMP-UTLUCORTSA-N	184.283	0.051	0	50	ACAA	
Cn1ccnc1[S@@](C)(=N)=O	521399827	RUVHBSQYGHZHHQ-JTQLQIEISA-N	159.214	0.456	0	50	ACAA	
CN1C[C@H]2C[C@H]1CCN2	601012569	NRMGNCUOELQPGW-RNFRBKRXSA-N	126.203	0.052	0	50	ACAA	
N[C@H](c1ccsc1)[C@]1(O)CCOC1	958527664	CSUKPXGISKQULG-BDAKNGLRSA-N	199.275	0.899	0	50	ACAA	
CCC(CC)[C@@H](N)C1(O)CNC1	958528454	SSKHSWUEVAOTBJ-MRVPVSSYSA-N	172.272	0.084	0	50	ACAA	
COC(=O)[C@@H]1[C@H](N)[C@H]2CCCC[C@H]21	1775955775	YGFOIVZJTKSALF-RYPBNFRJSA-N	183.251	0.923	0	50	ACAA	
CN1C(=O)N[C@H](c2ccccc2)C1=O	550	FAYMRSZJXWFWRS-MRVPVSSYSA-N	190.202	0.909	0	50	ACAA	
CC(C)(C)S(=O)(=O)CC(N)=S	123813	MNLXPMODUGFBAA-UHFFFAOYSA-N	195.309	0.486	0	50	ACAA	
O=Cn1nnc2ccccc21	1081221	DVEIDGKSJOJJJU-UHFFFAOYSA-N	147.137	0.470	0	50	ACAA	in-vitro
Cc1cc(=O)[nH]c2[nH]c(=O)ccc12	1700634	DYXXFJOZBXIFML-UHFFFAOYSA-N	176.175	0.525	0	50	ACAA	
CC1(C)C[C@@H](O)[C@H](O)C1	1717824	KGUCQDAECKHULR-PHDIDXHHSA-N	130.187	0.528	0	50	ACAA	
Nc1ccon1	2168333	RHFWLPWDOYJEAL-UHFFFAOYSA-N	84.078	0.257	0	50	ACAA	in-vitro
Cn1nc(Cl)ccc1=O	2391439	IMBNTYIRTCQBRJ-UHFFFAOYSA-N	144.561	0.434	0	50	ACAA	
NC(=O)c1ccoc1	2391796	GOLHZPOXCLTFRB-UHFFFAOYSA-N	111.100	0.379	0	50	ACAA	in-vitro
COCCOC(=O)CC(C)=O	2539254	PLHCSZRZWOWUBW-UHFFFAOYSA-N	160.169	0.155	0	50	ACAA	in-vitro
Cc1cnc(C(=O)O)c(C(=O)O)c1	2546118	JPIJMXOJEHMTPU-UHFFFAOYSA-N	181.147	0.786	0	50	ACAA	
COc1ccc(C[C@@H](N)C(=O)O)cc1	8076113	GEYBMYRBIABFTA-SECBINFHSA-N	195.218	0.650	0	50	ACAA	in-vitro
C[C@H](O)CC[C@@H](C)O	12359064	OHMBHFSEKCCCBW-OLQVQODUSA-N	118.176	0.528	0	50	ACAA	in-vitro
NN1C[C@H]2CCC[C@H]2C1	19169969	FJYWNYLUZBMVKI-KNVOCYPGSA-N	126.203	0.592	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)C1CCOCC1	95634790	UDQUOJITDLECBI-QMMMGPOBSA-N	187.239	0.303	0	50	ACAA	in-vitro
N[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	100499716	FCYFJGGJCJDCPB-VWDOSNQTSA-N	153.181	0.220	0	50	ACAA	
CS(=O)(=O)c1cccnc1N	115369353	MXDDWPNJZHWSNA-UHFFFAOYSA-N	172.209	0.067	0	50	ACAA	
O=C1C[C@@H]2C[C@H]2CN1	137546381	KNWOHYJTPMZOHT-WHFBIAKZSA-N	111.144	0.142	0	50	ACAA	
O=C(O)COC[C@@H]1CCCOC1	145307579	JMPQYLPCSCKZRL-SSDOTTSWSA-N	174.196	0.514	0	50	ACAA	
O=C1CCN[C@H]2CCCCN12	201705333	XYMMYXUTZLEDDA-SSDOTTSWSA-N	154.213	0.318	0	50	ACAA	
O=C(O)c1ncoc1C1CCNCC1	253183567	LKTPJAZEJBTADO-UHFFFAOYSA-N	196.206	0.840	0	50	ACAA	
Cc1nn(C)c(C(=O)O)c1F	307398069	XNTZOKWYVTYSMI-UHFFFAOYSA-N	158.132	0.566	0	50	ACAA	
CC(C)(CO)CC(=N)N	1535841181	JWOZYQOSZMGVLG-UHFFFAOYSA-N	130.191	0.331	0	50	ACAA	
COC(=O)c1cccoc1=O	155034	GJVZWOMUTYNUCE-UHFFFAOYSA-N	154.121	0.426	0	50	ACAA	in-vitro
COC(=O)c1cccc(C(=N)N)c1	1442921	PRAYXRLPTMXYEZ-UHFFFAOYSA-N	178.191	0.757	0	50	ACAA	in-vitro
O=C1Nc2ccc(F)cc2C1=O	1671161	GKODDAXOSGGARJ-UHFFFAOYSA-N	165.123	0.961	0	50	ACAA	in-vitro
CC(=O)NC(C)(C)C	1718055	ACYFWRHALJTSCF-UHFFFAOYSA-N	115.176	0.921	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCN(C)C1	2039311	LLEOWWWENNCINW-SSDOTTSWSA-N	157.213	0.501	0	50	ACAA	biogenic,investigational
CC(C)(C)c1n[nH]c(=O)o1	5439908	RDYYZFFSCOVWIM-UHFFFAOYSA-N	142.158	0.660	0	50	ACAA	
COC(=O)c1csc(CN)n1	11887451	BOLHSLRYXBDMHR-UHFFFAOYSA-N	172.209	0.388	0	50	ACAA	in-vitro
COCCNCc1c(C)nn(C)c1C	11920321	KHYLVJPAICJMIW-UHFFFAOYSA-N	197.282	0.773	0	50	ACAA	in-vitro
Cc1cccnc1CCN	19088204	DZBIXJNIABTHHX-UHFFFAOYSA-N	136.198	0.891	0	50	ACAA	in-vitro
COCCN1CCC(CN)CC1	19088925	DVRUPOLTRICBFA-UHFFFAOYSA-N	172.272	0.304	0	50	ACAA	in-vitro
O=C(O)Cc1cccc(F)n1	35569920	SYOIOTYILFXTRK-UHFFFAOYSA-N	155.128	0.848	0	50	ACAA	in-vitro
CN1C(=O)NC(=O)C12CCCC2	40174764	NWIWGGCNGWUUQU-UHFFFAOYSA-N	168.196	0.481	0	50	ACAA	in-vitro
CCOC(=O)c1c(C)cnn1C	95830612	DXLLCQUNSCYBAB-UHFFFAOYSA-N	168.196	0.905	0	50	ACAA	
O=C1[C@H]2[C@H]3C=C[C@@H]4[C@@H]2C(=O)[C@@H]2[C@@H]1[C@@H]3[C@@H]42	104291695	QRAUHJYDFILDKP-ZILBRMDCSA-N	186.210	0.678	0	50	ACAA	
O=C(O)[C@@H]1CC2(CCOCC2)CN1	257812751	BUQRRZGYJHMZNO-ZETCQYMHSA-N	185.223	0.230	0	50	ACAA	
CC1(c2nc(C(=O)O)no2)CC1	259869625	XTCGVDTVAKUFDK-UHFFFAOYSA-N	168.152	0.819	0	50	ACAA	
O=C1CCC[C@]2(C(=O)O)CCCN12	409434240	VSKYYRSDOPUNSG-SECBINFHSA-N	183.207	0.616	0	50	ACAA	
CN[C@H]1CC[C@H]1OC	642857052	GUISHBOZPLPCMJ-NTSWFWBYSA-N	115.176	0.383	0	50	ACAA	
COc1cn(C)nc1[C@H](C)N	669367695	KBDQOXQHIDINAG-YFKPBYRVSA-N	155.201	0.448	0	50	ACAA	
COC(=O)CC[C@H]1C[C@@H](N)C1	1535644359	FSLYZQSKAFTWKK-KNVOCYPGSA-N	157.213	0.677	0	50	ACAA	
C1C[C@]2(CN1)OC[C@H]1C[C@H]12	1772718197	XHQGKTPAPNGKKO-BWZBUEFSSA-N	139.198	0.385	0	50	ACAA	
CCC[C@]1(CO)CNCC[C@@H]1O	1800410880	CRMJZRPIRABCHM-DTWKUNHWSA-N	173.256	0.119	0	50	ACAA	
C[C@]1(CO)CCO1	57714	SHSBMPDSSWZEPU-RXMQYKEDSA-N	102.133	0.158	0	50	ACAA	in-vitro
CC(C)COC(=O)[C@@H](C)O	391798	WBPAQKQBUKYCJS-ZCFIWIBFSA-N	146.186	0.566	0	50	ACAA	
N[C@@H](CO)C1CCCCC1	391869	VJJORIDDPKCJTI-QMMMGPOBSA-N	143.230	0.886	0	50	ACAA	in-vitro
COC(=O)c1ccc(O)c(N)c1	1428307	VNQABZCSYCTZMS-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	in-vitro
COc1ccc([C@@H](O)CN)cc1	5201505	LQEPONWCAMNCOY-VIFPVBQESA-N	167.208	0.687	0	50	ACAA	in-vitro
Cc1cncc(S(=O)(=O)O)c1	6199172	GHCQNEIFBBBMQB-UHFFFAOYSA-N	173.193	0.637	0	50	ACAA	
COc1ccccc1NC(=O)CCN	8732971	JXRAGPMDMNPHMS-UHFFFAOYSA-N	194.234	0.983	0	50	ACAA	
CCOC(=O)/C=C(\C)N	12358724	YPMPTULBFPFSEQ-SNAWJCMRSA-N	129.159	0.412	0	50	ACAA	
O=c1[nH]c(=S)[nH]c2cnccc12	14982679	BPHCSRXTRKZVDY-UHFFFAOYSA-N	179.204	0.981	0	50	ACAA	in-vitro
CCCN1CCC(NC(C)=O)CC1	16603689	GKBSSMILZQGJPT-UHFFFAOYSA-N	184.283	0.997	0	50	ACAA	
CC[C@@H]1C=CCN1	19093186	ORNUPIIUYHGIQI-ZCFIWIBFSA-N	97.161	0.924	0	50	ACAA	
CC[C@@H](NC(C)C)C(=O)OC	37446028	VMUHGXXMBHEUOC-SSDOTTSWSA-N	159.229	0.936	0	50	ACAA	
CC(C)N1CCC[C@@H]1C(N)=O	74934377	HRJKYJQVBJYEBH-SSDOTTSWSA-N	156.229	0.345	0	50	ACAA	
CC(C)(C)OC(=O)CCOCCN	79016736	NSCCYXHEZRMPPH-UHFFFAOYSA-N	189.255	0.694	0	50	ACAA	in-vitro
C[C@@H]1CCCN[C@@H]1CO	82164406	SHIBACMNDDHGAQ-RNFRBKRXSA-N	129.203	0.367	0	50	ACAA	in-vitro
OC[C@@]12COC[C@H]1C2	115843134	XSWOPLJKFIQKGK-RITPCOANSA-N	114.144	0.015	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)[C@H]1CNC(=O)C1	134899399	HKSQEVGMABVREK-ZCFIWIBFSA-N	185.223	0.464	0	50	ACAA	
O=C(O)c1cnc2c(c1O)CNCC2	148917132	FYGQRPCDSAUQHB-UHFFFAOYSA-N	194.190	0.131	0	50	ACAA	
Cc1nn(CCCO)cc1CO	902498571	VUMPCLRKABENMZ-UHFFFAOYSA-N	170.212	0.066	0	50	ACAA	
CC1(C)CN[C@@H](CC(=O)O)CO1	1857783575	ZCMWXRXMBWSUBM-LURJTMIESA-N	173.212	0.228	0	50	ACAA	
OCc1cccc(CO)n1	155372	WWFMINHWJYHXHF-UHFFFAOYSA-N	139.154	0.066	0	50	ACAA	in-vitro
CCOC(=O)C1(C(=O)OCC)CC1	162383	KYYUCZOHNYSLFV-UHFFFAOYSA-N	186.207	0.893	0	50	ACAA	in-vitro
CC(=O)N[C@@H](CC(C)C)C(N)=O	399348	PHPXQAHAQREGGN-ZETCQYMHSA-N	172.228	0.023	0	50	ACAA	
O=C(O)C(=O)Cc1ccc(O)cc1	895711	KKADPXVIOXHVKN-UHFFFAOYSA-N	180.159	0.588	0	50	ACAA	endogenous,in-man
COC(=O)c1ccc(C=O)[nH]1	1765334	PRCYHYGREGWAAN-UHFFFAOYSA-N	153.137	0.614	0	50	ACAA	in-vitro
COC(=O)C1CCOCC1	2572545	CNCMVGXVKBJYNU-UHFFFAOYSA-N	144.170	0.586	0	50	ACAA	in-vitro
CN1C(=O)NC(=O)C12CCCCC2	3888057	BVGOFWCNHZHTHW-UHFFFAOYSA-N	182.223	0.871	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCC=CO1	5134454	OTLWUWJIIXAOEO-RXMQYKEDSA-N	128.127	0.764	0	50	ACAA	in-vitro
CS(=O)(=O)Nc1cccnc1	6184530	NLEUCCAYZNOCCR-UHFFFAOYSA-N	172.209	0.453	0	50	ACAA	
Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1	15020544	HOHZZPCLZWZMOM-UHFFFAOYSA-N	176.175	0.525	0	50	ACAA	in-vitro
C[C@@H](CCN)N1CCOCC1	19092012	PJRDKXUODLOYBV-QMMMGPOBSA-N	158.245	0.056	0	50	ACAA	in-vitro
CC1(C)N[C@H]2CCCC[C@H]2NC1=O	22173958	WCIJYVHCHODWEJ-SFYZADRCSA-N	182.267	0.796	0	50	ACAA	in-vitro
CC(C)(C)c1nc(N)no1	39118726	VAYGOKAONCMZCM-UHFFFAOYSA-N	141.174	0.949	0	50	ACAA	in-vitro
c1cnn(C[C@@H]2CNCCCO2)c1	54957022	MENDXPMPTQHJIA-VIFPVBQESA-N	181.239	0.262	0	50	ACAA	in-vitro
CNC[C@H](O)c1ccc(O)c(C)c1	84446728	ODYQPNNFGOHQHU-JTQLQIEISA-N	181.235	0.953	0	50	ACAA	
C=CC(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2	114599334	RXUAFRYXMGIROA-RNJXMRFFSA-N	195.218	0.637	0	50	ACAA	
CO[C@H]1CCc2n[nH]c(=O)cc2C1	164306290	PRXDNZDPLWUZOC-ZETCQYMHSA-N	180.207	0.274	0	50	ACAA	
NC[C@]1(CO)C[C@H]2CC[C@H]1C2	252806026	BUBOKFNEOPKUKI-CIUDSAMLSA-N	155.241	0.744	0	50	ACAA	
COC(=O)[C@@]1(OC(C)C)CCOC1	261320367	IDRMKCHOBMKVSJ-SECBINFHSA-N	188.223	0.744	0	50	ACAA	
CCNC(=O)[C@H]1CCNCC1(F)F	306676436	VZXKMQHXQAVUTK-ZCFIWIBFSA-N	192.209	0.367	0	50	ACAA	
CC[C@H]1COCc2nnc(COC)n21	2100477684	HEPBXAQWLNDEIQ-ZETCQYMHSA-N	197.238	0.906	0	50	ACAA	
C1CC(C2CCNCC2)CCN1	155347	PRNRUOJLUPUJDN-UHFFFAOYSA-N	168.284	0.986	0	50	ACAA	in-vitro
Cc1ccc(CN)n1C	165949	KMUHAJOXPNPERW-UHFFFAOYSA-N	124.187	0.792	0	50	ACAA	in-vitro
COc1ccc(NC(=O)C(N)=O)cc1	2494666	YLQIPHHQWDBBBZ-UHFFFAOYSA-N	194.190	0.119	0	50	ACAA	
COc1ccc2nc[nH]c(=O)c2c1	2547013	NOFVNLZQAOGUIT-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	in-vitro
CCOC(=O)CNC(C)(C)C	2561328	ASVKBSWWRBCOBX-UHFFFAOYSA-N	159.229	0.938	0	50	ACAA	in-vitro
COCCNCc1ccccn1	6650951	IMHLUDNQZHMEKM-UHFFFAOYSA-N	166.224	0.818	0	50	ACAA	in-vitro
C[n+]1ccc2c(c1)CCC2	6796004	YINZZIDMVPJDAI-UHFFFAOYSA-N	134.202	1.000	0	50	ACAA	
CCCNC(=O)[C@@H](N)[C@@H](C)CC	11959169	HTYIIBJDYXOJTP-YUMQZZPRSA-N	172.272	0.886	0	50	ACAA	
CC(C)Cc1nc(CN)no1	19090772	UOJIATXXMLNFBL-UHFFFAOYSA-N	155.201	0.727	0	50	ACAA	in-vitro
OC[C@H]1CCc2nccn21	24307010	NVRFCMKWUJAVNV-ZCFIWIBFSA-N	138.170	0.363	0	50	ACAA	in-vitro
Cc1cn[nH]c1C(=O)O	26898508	FNHVVMJBCILJGA-UHFFFAOYSA-N	126.115	0.416	0	50	ACAA	in-vitro
Oc1nc(Cl)n[nH]1	38948557	QTCHAFLCTXFFIZ-UHFFFAOYSA-N	119.511	0.164	0	50	ACAA	in-vitro
COC(=O)c1ccnc(C)n1	39057589	HEUBBCMIYRXETJ-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	
CCOC(=O)[C@@H]1CNCCS1	90470899	VJRQGYGWAYZJHI-LURJTMIESA-N	175.253	0.255	0	50	ACAA	in-vitro
CN[C@H]1CC[C@H](C(=O)O)CC1	117495981	DYQVRDISZFVXHV-KNVOCYPGSA-N	157.213	0.849	0	50	ACAA	
Cn1nccc1[C@@H]1C[C@H]1C(=O)O	164758487	BVLKCLWYBASUPG-PHDIDXHHSA-N	166.180	0.608	0	50	ACAA	in-vitro
C[C@@H]1CO[C@@H](C(=O)O)C1	165194466	GZPNKUJXGUXJMW-CRCLSJGQSA-N	130.143	0.496	0	50	ACAA	
N[C@H](CC1CCCC1)[C@H](O)C(=O)O	170615431	MVPCVSWLCKMXFN-SFYZADRCSA-N	187.239	0.340	0	50	ACAA	
Cn1nnc2c(CO)cccc21	196800929	FUWSKXLTAJOBRD-UHFFFAOYSA-N	163.180	0.461	0	50	ACAA	
COC(=O)C(C)(C)c1nc[nH]n1	260908167	GMWVLPJKYLFPBY-UHFFFAOYSA-N	169.184	0.255	0	50	ACAA	
CNC(=O)N1CCC=C(F)C1	307697587	MBYWXXKPRHXHNS-UHFFFAOYSA-N	158.176	0.885	0	50	ACAA	
COC(=O)[C@]1(C)C[C@H](N)C1	953033971	IIANLAXTQJUXIQ-IAQIWYKVSA-N	143.186	0.287	0	50	ACAA	
N[C@H](c1ccc(F)cc1)C1(O)CNC1	958527996	LOGUPUKIBWPNLC-SECBINFHSA-N	196.225	0.160	0	50	ACAA	
CC(C)(C)[C@@H](N)[C@]1(O)CCCOC1	958528032	MQJMQPMZCZJKSW-SCZZXKLOSA-N	187.283	0.901	0	50	ACAA	
CC1(C)CN[C@@H](CC(=O)O)C1	1535539129	MLWADCIZGAWADL-LURJTMIESA-N	157.213	0.849	0	50	ACAA	
COc1ccccc1OC[C@@H](O)CO	394284	HSRJKNPTNIJEKV-QMMMGPOBSA-N	198.218	0.427	0	50	ACAA	biogenic,fda
CC(C)C[C@@H](O)C(=O)O	407032	LVRFTAZAXQPQHI-RXMQYKEDSA-N	132.159	0.478	0	50	ACAA	endogenous,in-man
O=C(O)C[C@@H]1CCC(=O)C1	1709948	NNTQQGRYWUZPQQ-RXMQYKEDSA-N	142.154	0.830	0	50	ACAA	
N[C@@H]1CCC[C@H](C(=O)O)C1	2169608	CKTUXQBZPWBFDX-NTSWFWBYSA-N	143.186	0.589	0	50	ACAA	in-vitro
O=C1Nc2c(F)cccc2C1=O	2574884	HGBGVEOXPHGSOS-UHFFFAOYSA-N	165.123	0.961	0	50	ACAA	in-vitro
CCN1CCC(C(N)=O)CC1	4728940	USGHIMJARYRESV-UHFFFAOYSA-N	156.229	0.204	0	50	ACAA	
CC(C)N1CC[C@H]1C(=O)O	4982860	QXSMFOUJZBBPIV-LURJTMIESA-N	143.186	0.554	0	50	ACAA	in-vitro
CS(C)(=N)=O	6019424	DTGSFFWQUULHIF-UHFFFAOYSA-N	93.151	0.293	0	50	ACAA	in-vitro
Cc1[nH]c(=O)[nH]c1CN1CCCCC1	6529605	YAHPANWWMGNVFI-UHFFFAOYSA-N	195.266	0.997	0	50	ACAA	
Nc1ccc2ccc(=O)[nH]c2n1	12374855	NSPQTGOJGZXAJM-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	in-vitro
CCOC(=O)c1cccc(CO)n1	14986245	CDFOARSBQKJGNL-UHFFFAOYSA-N	181.191	0.751	0	50	ACAA	in-vitro
C1CC1NC1COC1	16083058	WRHIQBUDVKMWPJ-UHFFFAOYSA-N	113.160	0.137	0	50	ACAA	in-vitro
CC(C)n1cc(CN)cn1	19089131	VMNKYEWGKWZUNI-UHFFFAOYSA-N	139.202	0.923	0	50	ACAA	in-vitro
COCCc1noc([C@@H](C)N)n1	19089585	VOPQTOVQOMFROW-RXMQYKEDSA-N	171.200	0.278	0	50	ACAA	in-vitro
CC[C@H](C)S(=O)(=O)CC(=O)O	20217364	CINIKHKFACTWOO-YFKPBYRVSA-N	180.225	0.284	0	50	ACAA	
NNC1CCC1	20280978	HQFQTTNMBUPQAY-UHFFFAOYSA-N	86.138	0.002	0	50	ACAA	in-vitro
CC(C)c1n[nH]c(C(N)=O)c1N	22157410	NTTYFNYUOSGCLO-UHFFFAOYSA-N	168.200	0.214	0	50	ACAA	in-vitro
C1CC2(C1)CNCCN2	22927739	GGRDXGCQBQZPNZ-UHFFFAOYSA-N	126.203	0.102	0	50	ACAA	in-vitro
CO[C@H]1CN(C(C)C)C[C@@H]1N	33414679	RCRIZLJMLOJTPO-YUMQZZPRSA-N	158.245	0.053	0	50	ACAA	
CCOC(=O)C1COC(C)(C)OC1	66352063	MYGMWHATZAFUIU-UHFFFAOYSA-N	188.223	0.949	0	50	ACAA	in-vitro
Oc1cc(O)n2ccnc2n1	100006169	BELWUABPSOOYPK-UHFFFAOYSA-N	151.125	0.141	0	50	ACAA	in-vitro
O=C1OC[C@H]2[C@H]1[C@H]1CC[C@H]2O1	100025547	ZMBDOIYQGZHKEU-GBNDHIKLSA-N	154.165	0.337	0	50	ACAA	
O=C1OCC[C@@H]1C(=O)C(F)(F)F	100195413	UGCNKKXWKVWELR-GSVOUGTGSA-N	182.097	0.681	0	50	ACAA	
CCOC(=O)[C@]1(C)C[C@@H](O)C1	103540094	QBOGWOWEVMVLTQ-WRXNHJIOSA-N	158.197	0.711	0	50	ACAA	
Cc1cc(C(=O)O)ncc1C=O	238532005	IJMRQRGALVMZTQ-UHFFFAOYSA-N	165.148	0.901	0	50	ACAA	
Cc1c[nH]c2ncnc(C(=O)O)c12	238557966	ZBKIWCQGXXRRBU-UHFFFAOYSA-N	177.163	0.965	0	50	ACAA	
C[C@@H](NCCF)c1ncn(C)n1	308026741	HLVLAAZXNQMZMN-ZCFIWIBFSA-N	172.207	0.435	0	50	ACAA	
COCC(C)(C)CNCC(=O)O	379313454	HOVNZYXVDFSWCI-UHFFFAOYSA-N	175.228	0.333	0	50	ACAA	
C[C@@H]1C[C@H](CCN)CCN1	958718049	DLVQXWYLWHJXJO-HTQZYQBOSA-N	142.246	0.723	0	50	ACAA	
O=C1CCOCC2(CCCC2)N1	1772717536	KTVDNZJDAYVGFV-UHFFFAOYSA-N	169.224	0.836	0	50	ACAA	
Cn1ncc2c1C[C@H](C(=O)O)CN2	1776006546	XLKIBCYGWOZHER-YFKPBYRVSA-N	181.195	0.089	0	50	ACAA	
NS(=O)(=O)Cc1ccccc1	1651831	ABOYDMHGKWRPFD-UHFFFAOYSA-N	171.221	0.475	0	50	ACAA	in-vivo
O=CC(=O)c1ccc2c(c1)OCO2	2524865	OUCBKIWZWGSDJL-UHFFFAOYSA-N	178.143	0.797	0	50	ACAA	
Nc1cnccc1C=O	2583497	NDEGFXFYOKVWAK-UHFFFAOYSA-N	122.127	0.476	0	50	ACAA	in-vitro
COc1ccc(O)cn1	4204273	LKBKDKVMHWPZDB-UHFFFAOYSA-N	125.127	0.796	0	50	ACAA	in-vitro
Cc1cnccc1N1CCNCC1	15635579	QIELQJJSSZTEJW-UHFFFAOYSA-N	177.251	0.800	0	50	ACAA	in-vitro
CN1[C@H]2CCC[C@@H]1[C@@H](O)C2	20859514	PZPVPVJLCPBGRW-RNJXMRFFSA-N	141.214	0.604	0	50	ACAA	
CCOC(=O)CCNC	36671067	XVIJMHJTEHBUJI-UHFFFAOYSA-N	131.175	0.159	0	50	ACAA	biogenic,in-vitro
NN1CCN(Cc2ccccc2)CC1	95617967	SJMJMGVFFRSXOG-UHFFFAOYSA-N	191.278	0.678	0	50	ACAA	in-vitro
N[C@@H](C1CC1)[C@@H](N)C1CC1	98042889	CDLQVSKJOZENHM-YUMQZZPRSA-N	140.230	0.461	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1N2	116482375	ABNBSYHDPQDEOA-HSUXUTPPSA-N	141.170	0.212	0	50	ACAA	
COc1ncnc2c1ccn2C	169804620	LSUKQOPKMMDFSG-UHFFFAOYSA-N	163.180	0.977	0	50	ACAA	
CNC12CC(NC)(C1)C2	230503916	ZQQYNGOUGPMTFF-UHFFFAOYSA-N	126.203	0.100	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCn2ccnc2C1	238366892	DDAIQFYELLGXRT-SSDOTTSWSA-N	180.207	0.619	0	50	ACAA	
O=[P@]1(O)CC=C2CNCC[C@H]21	238707125	JREBXXJUKMIHDU-SSDOTTSWSA-N	173.152	0.559	0	50	ACAA	
CC1(OCCN)CCOCC1	757121913	RQTWAESPWLEJFI-UHFFFAOYSA-N	159.229	0.531	0	50	ACAA	
Cc1cc(C)n(-c2ccc(O)nn2)n1	54843	BZPBXAFQGVLSFI-UHFFFAOYSA-N	190.206	0.985	0	50	ACAA	
NC(=O)c1ccccc1	152996	KXDAEFPNCMNJSK-UHFFFAOYSA-N	121.139	0.786	0	50	ACAA	endogenous,in-man
C[C@H]1CC[C@@H](CO)O1	405114	PCZHHBOJPSQUNS-WDSKDSINSA-N	116.160	0.546	0	50	ACAA	in-vitro
Cc1noc2ncnc(N)c12	1674121	LUXCYIYHBZIANP-UHFFFAOYSA-N	150.141	0.508	0	50	ACAA	in-vitro
CCOC(=O)[C@H](F)C(C)=O	2045795	SHTFQLHOTAJQRJ-RXMQYKEDSA-N	148.133	0.477	0	50	ACAA	in-vitro
Nn1c(S)nnc1[C@@H]1CCCO1	4200420	KAULCNPWAXYWPX-BYPYZUCNSA-N	186.240	0.132	0	50	ACAA	in-vitro
CCCOC(=O)[C@H](C)O	4291190	ILVGAIQLOCKNQA-YFKPBYRVSA-N	132.159	0.320	0	50	ACAA	
COCCNCc1nccs1	4298818	GFEZTROXAMFZOH-UHFFFAOYSA-N	172.253	0.879	0	50	ACAA	
O=C(O)COC[C@H]1CCCO1	4344082	WUSSSFZIJIQZKA-ZCFIWIBFSA-N	160.169	0.267	0	50	ACAA	in-vitro
C[C@@H](O)CNC(=O)c1cccc(F)c1	12383514	ZWEVGRABEZBHJF-SSDOTTSWSA-N	197.209	0.936	0	50	ACAA	
Cc1ncsc1CO	13539621	ZSPCITYHOYJDBW-UHFFFAOYSA-N	129.184	0.944	0	50	ACAA	
NCCCOc1ccccc1C(N)=O	19392288	MSBIMKKSWLLYSX-UHFFFAOYSA-N	194.234	0.513	0	50	ACAA	
OCCc1cncnc1	44379706	DEMNOIPKWUBEAZ-UHFFFAOYSA-N	124.143	0.011	0	50	ACAA	in-vitro
NC1CN(CC(F)(F)F)C1	82595770	DXFBEMCYEOAHEK-UHFFFAOYSA-N	154.135	0.192	0	50	ACAA	in-vitro
O[C@@H]1CNCCC[C@H]1F	110915892	ITQAIPLTHRXFQD-PHDIDXHHSA-N	133.166	0.069	0	50	ACAA	
COC(=O)[C@H]1CC[C@H](C(N)=O)CC1	115238539	KADKWAIHQUVCCO-KNVOCYPGSA-N	185.223	0.451	0	50	ACAA	
NCc1cccc(N2CCC2=O)c1	170091175	AAXLWSIVUGGLSQ-UHFFFAOYSA-N	176.219	0.882	0	50	ACAA	in-vitro
CC(C)C[C@@H](N)[C@@]1(O)CCCOC1	958527724	FXNAWHBUNMXPOT-NXEZZACHSA-N	187.283	0.901	0	50	ACAA	
CC(=O)N1CCC(=O)CC1	395510	NNFOVLFUGLWWCL-UHFFFAOYSA-N	141.170	0.198	0	50	ACAA	in-vitro
C[C@@](O)(C(=O)O)C(F)(F)F	2384161	CTGJACFEVDCYMC-GSVOUGTGSA-N	158.075	0.384	0	50	ACAA	in-vitro
Cc1cc(S(N)(=O)=O)ccc1N	2565758	IGQGXIVCGKMRAM-UHFFFAOYSA-N	186.236	0.225	0	50	ACAA	in-vitro
N[C@@H]1COc2ccccc2C1	3631047	SVWDNDQOXZHBRM-QMMMGPOBSA-N	149.193	0.949	0	50	ACAA	in-vitro
N[C@@H]1Cc2ccccc2[C@@H]1O	3634979	HRWCWYGWEVVDLT-BDAKNGLRSA-N	149.193	0.603	0	50	ACAA	in-vitro
N[C@@H]1CCCC[C@H]1CO	4262061	GCWPGEWXYDEQAY-NKWVEPMBSA-N	129.203	0.496	0	50	ACAA	in-vitro
COCCn1cccc1C=O	9261700	MYCMSSGQDMWPFX-UHFFFAOYSA-N	153.181	0.947	0	50	ACAA	biogenic,in-vitro
CC(C)C(=O)N1CCC(C(=O)O)CC1	11566518	BNSWWHNOGGYQAN-UHFFFAOYSA-N	199.250	0.966	0	50	ACAA	in-vitro
CCc1ccnn1C	12399006	TYWFOQSRTCOHLB-UHFFFAOYSA-N	110.160	0.983	0	50	ACAA	
c1cnc(C2CCNCC2)nc1	26461365	OLYYSYUUMYTBLJ-UHFFFAOYSA-N	163.224	0.944	0	50	ACAA	in-vitro
Nc1ncccc1CC(=O)O	34354165	XIOPEJHJRPVVDJ-UHFFFAOYSA-N	152.153	0.291	0	50	ACAA	in-vitro
CC(C)C[S@@](=O)O	39262902	WLPRUDLQOPCFNL-UHFFFAOYSA-N	122.189	0.864	0	50	ACAA	
Nc1ccc2c(c1)C(=O)NCC2	39409445	VNUQVKZHEBCTNT-UHFFFAOYSA-N	162.192	0.555	0	50	ACAA	in-vitro
CC(=O)NCc1ccc(C(=O)O)o1	40542981	OECRLHRWMUECDA-UHFFFAOYSA-N	183.163	0.614	0	50	ACAA	in-vitro
NC[C@H]1CCC[C@H](N)C1	49588207	OEFAIWKFALHMEY-BQBZGAKWSA-N	128.219	0.463	0	50	ACAA	in-vitro
CCOC(=O)c1nnc2ncccn12	71009473	MPHCDPNSHIPHRR-UHFFFAOYSA-N	192.178	0.301	0	50	ACAA	
C[C@@H]1OCC[C@@H]1C(=O)O	72207355	YXVATTQXDIZNEP-WHFBIAKZSA-N	130.143	0.496	0	50	ACAA	
CCOC(=O)/C=C/c1cnn(C)c1	82699466	CJNCRTPEAMYZER-SNAWJCMRSA-N	180.207	0.996	0	50	ACAA	in-vitro
CC(C)N1CC(CN)C1	84987661	GJVBDCHBAIYRHG-UHFFFAOYSA-N	128.219	0.285	0	50	ACAA	
Cn1cc(Cl)ncc1=O	116084197	UEKUMPVGURYZMQ-UHFFFAOYSA-N	144.561	0.434	0	50	ACAA	
COC(=O)c1cc(N)c(O)cc1O	216758446	OZKJEDPAZXWTSM-UHFFFAOYSA-N	183.163	0.467	0	50	ACAA	
C[C@H](CN)N1CCOC[C@H]1C	238855464	RYFDZQWYSMSMKS-HTQZYQBOSA-N	158.245	0.054	0	50	ACAA	in-vitro
CNS(=O)(=O)N1CCC=C(F)C1	306924521	JPFPHTWBHLNZPC-UHFFFAOYSA-N	194.231	0.010	0	50	ACAA	
CO[C@H]1C[C@@H](N)C12CCC2	307435173	PTFYUPFXMGLEIK-RQJHMYQMSA-N	141.214	0.903	0	50	ACAA	
C[C@@H](CO)SCC1(CO)COC1	379311269	JFXRHAPVICHEEN-ZETCQYMHSA-N	192.280	0.109	0	50	ACAA	
c1cn2c(n1)CCNCCOCC2	1857783373	ITLAAQIAOXVWEZ-UHFFFAOYSA-N	181.239	0.045	0	50	ACAA	
CCc1nc(C)ccc1OCC(N)=O	247671	CQJHHHIQTZKBJL-UHFFFAOYSA-N	194.234	0.817	0	50	ACAA	
O=C(O)Cn1cccc1	332065	CHRZYRWWZQCZBV-UHFFFAOYSA-N	125.127	0.573	0	50	ACAA	in-vitro
CC(=O)O[C@@H]1CS[C@@H](C(=O)O)O1	403172	WRUGSNIJLUOGQF-NJGYIYPDSA-N	192.192	0.050	0	50	ACAA	in-vitro
Cc1cnc(C(=N)N)cn1	2528756	QABMWLCUGMXHHK-UHFFFAOYSA-N	136.158	0.069	0	50	ACAA	
Nc1cccc2c1CNC2=O	13588323	GZRGLZWHIFBBLS-UHFFFAOYSA-N	148.165	0.512	0	50	ACAA	in-vitro
CC(C)c1cc(C(=O)O)nc(N)n1	19088502	WSYVZUXMZXAAMW-UHFFFAOYSA-N	181.195	0.880	0	50	ACAA	in-vitro
NCCOc1ccccc1C(N)=O	19488507	HDOCYUANOWIHAQ-UHFFFAOYSA-N	180.207	0.123	0	50	ACAA	in-vitro
CC(=O)CCN1CCN(C)CC1	20303490	BYCHDLKXOCAJJP-UHFFFAOYSA-N	170.256	0.213	0	50	ACAA	
CC(=O)Nc1ccncc1O	38534043	OCYJPTFYALGHAX-UHFFFAOYSA-N	152.153	0.746	0	50	ACAA	in-vitro
O=C1CNCCN1c1ccncc1	39114038	YICVQHIYWACOHK-UHFFFAOYSA-N	177.207	0.018	0	50	ACAA	
COc1ccnc(OC)c1N	39135475	WYDJMYLLHJKBGT-UHFFFAOYSA-N	154.169	0.681	0	50	ACAA	in-vitro
N[C@H](CN1CCOCC1)C1CC1	68893447	QVTRIXCQUMHEDH-SECBINFHSA-N	170.256	0.056	0	50	ACAA	
C[C@@H]1CCNCC[C@@H]1O	76572448	JKGYQDRFCVQWHQ-RQJHMYQMSA-N	129.203	0.367	0	50	ACAA	
NC[C@@H]1CCN(C(=O)C2CC=CC2)C1	82866176	ZRSVLKGOKTVQEP-VIFPVBQESA-N	194.278	0.760	0	50	ACAA	
O=C(O)/C=C\C(=O)Nc1nccs1	100366189	UUHHOCIQPDUBSP-UPHRSURJSA-N	198.203	0.722	0	50	ACAA	
O=C(O)[C@H]1CC2(CCCC2)CN1	116188379	SRXRBNCPSVMKIE-SSDOTTSWSA-N	169.224	0.993	0	50	ACAA	
COCCOc1cncc(C=O)c1	135132526	DAPNTTOJYNOKJU-UHFFFAOYSA-N	181.191	0.919	0	50	ACAA	
COC(=O)c1c[nH]c2nc(N)ncc12	238336757	DENGDMKTYAXXRH-UHFFFAOYSA-N	192.178	0.327	0	50	ACAA	
NC12CCC(C(=O)O)(C1)C2	238609862	FSVJDTHJJYLEEQ-UHFFFAOYSA-N	141.170	0.343	0	50	ACAA	
O[C@@H]1C[C@@H]2CC[C@H](C1)O2	238790034	CSGTZGMKSPXFEQ-KVSKUHBBSA-N	128.171	0.689	0	50	ACAA	in-vitro
C[C@H]1C[C@@]2(CCN1)CCO2	261507292	HEUQSKHIHHZLRW-JGVFFNPUSA-N	141.214	0.917	0	50	ACAA	
CC1(C)OC[C@H]2C[C@]21N	521398934	RYJSLMAXQCGDMN-VDTYLAMSSA-N	127.187	0.513	0	50	ACAA	
CC(C)[C@@H]1CNC(=O)[C@@H](C(=O)O)C1	521400545	LKPCHHHGMFJZLO-BQBZGAKWSA-N	185.223	0.479	0	50	ACAA	
NC[C@]12CCC[C@@]1(CO)C2	1857783154	VCLYJBVSMFBGLS-SFYZADRCSA-N	141.214	0.498	0	50	ACAA	
OCCc1ccc(O)cc1	164581	YCCILVSKPBXVIP-UHFFFAOYSA-N	138.166	0.927	0	50	ACAA	endogenous,in-man
CCN1CCC[C@H](O)C1	404399	ZNPSUOAGONLMLK-ZETCQYMHSA-N	129.203	0.463	0	50	ACAA	in-vitro
CCN1CCC[C@@H]1CO	5194690	GHQCZUMSSZNLJP-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	in-vitro
Cc1cc(C)c(C(=O)O)c(=O)[nH]1	8615770	IBXQMVFDHWEASI-UHFFFAOYSA-N	167.164	0.690	0	50	ACAA	in-vitro
N[C@@H](CC(=O)O)C1CCCC1	15446237	SPOIBOUMGDWHCR-ZETCQYMHSA-N	157.213	0.979	0	50	ACAA	
Nc1ccc2n[nH]nc2c1	19626986	XSFHICWNEBCMNN-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
C[C@@H](CN)N1CCCCC1	19735759	UNIIVAXJUCKZHT-QMMMGPOBSA-N	142.246	0.820	0	50	ACAA	in-vitro
N[C@@H]1CCS(=O)(=O)c2ccccc21	54967520	AGQPICIMOSZNKU-MRVPVSSYSA-N	197.259	0.864	0	50	ACAA	
Cc1cc(=O)n(C)nc1Cl	95930479	ROTULOMPEFVIJR-UHFFFAOYSA-N	158.588	0.742	0	50	ACAA	
O=C1NC(=O)[C@H]2CCC[C@H]1C2	101369453	FQAUZFVCWFXHLF-WDSKDSINSA-N	153.181	0.449	0	50	ACAA	
Cn1nc(CNC(C)(C)C)nc1N	128284503	YVWZLPVRKCUORX-UHFFFAOYSA-N	183.259	0.285	0	50	ACAA	
OC[C@H]1CCCn2ccnc21	238718602	AWSUNRVRMJOHGC-SSDOTTSWSA-N	152.197	0.753	0	50	ACAA	
CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1O[C@@H]12	254387347	MZVAVYNBLGDYCB-OKNNCHMLSA-N	168.192	0.725	0	50	ACAA	
CC(C)[C@@H]1CC[C@](C)(O)[C@H](O)[C@H]1O	257497601	NVGQNYUHEDOFOJ-QEYWKRMJSA-N	188.267	0.525	0	50	ACAA	
COC(=O)[C@@]1(CN)CC1(C)C	261011047	WGNGDRZKYVFUOJ-QMMMGPOBSA-N	157.213	0.534	0	50	ACAA	
C[C@H](C(N)=O)N1CCC=C(F)C1	307308305	AAAQHBWKQNRSJZ-ZCFIWIBFSA-N	172.203	0.419	0	50	ACAA	
COC(=O)c1ccc(O)c(C)n1	307343501	LPNJEASOPGNUKF-UHFFFAOYSA-N	167.164	0.882	0	50	ACAA	
Cn1cc(Cl)c(CNC(=N)N)n1	307603225	ZEBICOAREOHBTK-UHFFFAOYSA-N	187.634	0.057	0	50	ACAA	
Cc1ccc2[nH]c(=N)[nH][n+](=O)c2c1	334138457	KJJNLVZNQUXHFS-UHFFFAOYSA-N	177.187	0.198	0	50	ACAA	
CN(CC1(C)COC1)c1cnccn1	624527451	FFCQGVOMWDUBKJ-UHFFFAOYSA-N	193.250	0.949	0	50	ACAA	
C=CC(=O)N1CCC[C@H]1c1ncon1	863970785	TWEFIDJGYQZVLO-ZETCQYMHSA-N	193.206	0.919	0	50	ACAA	
CC(=O)c1cnc2ncnn2c1C	1393355	KACMXSAOBZQIQW-UHFFFAOYSA-N	176.179	0.635	0	50	ACAA	in-vitro
O=C(O)CC[C@H]1CCCNC1	1420500	FCDZOPQSMGHRMK-SSDOTTSWSA-N	157.213	0.851	0	50	ACAA	in-vitro
CCCCC(=O)C(=O)O	1532776	XNIHZNNZJHYHLC-UHFFFAOYSA-N	130.143	0.830	0	50	ACAA	endogenous,in-man
CC1=NCCO1	1675902	GUXJXWKCUUWCLX-UHFFFAOYSA-N	85.106	0.435	0	50	ACAA	in-vitro
N[C@@H](CC1CCCC1)C(=O)O	2045921	KDYAKYRBGLKMAK-ZETCQYMHSA-N	157.213	0.979	0	50	ACAA	in-vitro
Nc1[nH]c(O)nc(=S)c1N	2524728	GXWCTUJSEWZPNM-UHFFFAOYSA-N	158.186	0.009	0	50	ACAA	in-vitro
C1C[C@@H]2C[C@H]1CN2	2559693	GYLMCBOAXJVARF-NTSWFWBYSA-N	97.161	0.758	0	50	ACAA	
CCN1CCC(=O)CC1	2560372	BDVKAMAALQXGLM-UHFFFAOYSA-N	127.187	0.671	0	50	ACAA	in-vitro
COc1cccc2c(=O)oc(=O)[nH]c12	2599132	ZPTOZGCACQWXJX-UHFFFAOYSA-N	193.158	0.490	0	50	ACAA	in-vitro
N[C@@H]1CCCOC1	4344062	WUUOEJJGRCQGBQ-RXMQYKEDSA-N	101.149	0.124	0	50	ACAA	in-vitro
CC(C)Cc1cc(C(=O)O)nc(=O)[nH]1	4384241	WDIFSCKLWBVBLR-UHFFFAOYSA-N	196.206	0.667	0	50	ACAA	biogenic,in-vitro
O=C(O)[C@H]1CCCCO1	12370259	MQAYFGXOFCEZRW-RXMQYKEDSA-N	130.143	0.640	0	50	ACAA	in-vitro
CCc1cc(CO)on1	13483628	PUWYXPHAQNCKLQ-UHFFFAOYSA-N	127.143	0.729	0	50	ACAA	in-vitro
OCc1cnc2ccccn12	19091580	SWAGAGZXOOYJDS-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	in-vitro
C[C@@]1(C2CC2)CNC(=O)C1	19091859	LMLVESYDNQZAGG-QMMMGPOBSA-N	139.198	0.923	0	50	ACAA	in-vitro
CN(C)/C=C/[N+](=O)[O-]	19735116	JKOVQYWMFZTKMX-ONEGZZNKSA-N	116.120	0.296	0	50	ACAA	in-vitro
COc1cccc(CN)n1	20446131	NCLKQBYCORYBBG-UHFFFAOYSA-N	138.170	0.549	0	50	ACAA	in-vitro
CC1(CO)CCNCC1	26896456	XZYORTYWJFJBDE-UHFFFAOYSA-N	129.203	0.368	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC[C@@H]1O	34239674	XMPIOOIEGQJDKJ-RITPCOANSA-N	144.170	0.320	0	50	ACAA	in-vitro
CN1Cc2c(N)cccc2C1=O	39081638	BNFSVVXYFPSVFB-UHFFFAOYSA-N	162.192	0.854	0	50	ACAA	in-vitro
Cc1cc(=O)cc(C(=O)O)[nH]1	72109522	RCHIJLLIDLGLOW-UHFFFAOYSA-N	153.137	0.382	0	50	ACAA	in-vitro
O=C(O)c1cn2ccnc2cn1	95936143	WKXHAUMBJWTEHH-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	100002772	NIDNOXCRFUCAKQ-ZTYPAOSTSA-N	182.175	0.594	0	50	ACAA	biogenic,in-vitro
O=C(O)C[C@]1(O)CC[C@@H](O)CC1	100059407	LHDVONJKFJRQTI-WRXNHJIOSA-N	174.196	0.127	0	50	ACAA	biogenic
CC1(C)OCC[C@H]1C(=O)O	104706627	UMNSNBRDICMZHL-YFKPBYRVSA-N	144.170	0.886	0	50	ACAA	in-vitro
O=C1C[C@@H]2CC[C@@H](C(=O)O)C[C@H]2N1	140839791	JIXAHEDIHBCIBV-RRKCRQDMSA-N	183.207	0.376	0	50	ACAA	
CCNC(=O)C(C)(C)OC(C)=O	170602034	BAFCAUWUGSHILV-UHFFFAOYSA-N	173.212	0.464	0	50	ACAA	
C[C@@H]1CNC[C@H](N2CCCCC2=O)C1	232078588	XNHYFVRFHZNZNS-VHSXEESVSA-N	196.294	0.997	0	50	ACAA	
CN1C[C@@H]2CCCN[C@H]2C1	238833215	ACSQOHDWJKTBRH-YUMQZZPRSA-N	140.230	0.300	0	50	ACAA	
O=C1O[C@H]2C[C@@H]3[C@@H]4C(=O)O[C@@H]3C[C@H]2[C@H]14	247875110	NNGRQEQAWHZMPO-QXFQYNETSA-N	194.186	0.109	0	50	ACAA	
O=C(O)[C@@H]1OCC[C@@H]1Cn1cccn1	307212519	PEOFUABVPBZCEQ-HTQZYQBOSA-N	196.206	0.373	0	50	ACAA	
C=CC(=O)NC(=O)NC1CCC1	521396813	IBGGJPMMZYDLOE-UHFFFAOYSA-N	168.196	0.551	0	50	ACAA	
OC1CCN([C@H]2[C@H]3CC[C@H]2NC3)CC1	601012598	RCIIHFVXNVVPJD-GDPRMGEGSA-N	196.294	0.194	0	50	ACAA	
CC1(C)COc2c(CN)cnn2C1	606242807	ZMFKRBAXLKONBZ-UHFFFAOYSA-N	181.239	0.760	0	50	ACAA	
O=C(C[C@H]1CC1(F)F)NC1CNC1	1857683625	KNNCPRHFIXRZKF-YFKPBYRVSA-N	190.193	0.120	0	50	ACAA	
CS(=O)(=O)[C@@H]1CNC2(CCC2)C1	1857782975	GQRBTMBIYCEPIY-ZETCQYMHSA-N	189.280	0.316	0	50	ACAA	
Cc1nc(C)nc(N)n1	163084	VQZRXBOTCNWNLM-UHFFFAOYSA-N	124.147	0.071	0	50	ACAA	in-vitro
OC[C@H]1CCC[C@H]1O	295125	UADBLZFWTJHOJC-PHDIDXHHSA-N	116.160	0.140	0	50	ACAA	
CNCc1ccco1	394385	DGLIOWSKNOCHEX-UHFFFAOYSA-N	111.144	0.999	0	50	ACAA	
O=C1CN(c2ccccc2)CC(=O)N1	432273	MXXYUYGNYVTHOX-UHFFFAOYSA-N	190.202	0.149	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(C(=N)N)cc1	1706264	ANPBNAUKOUYEGJ-UHFFFAOYSA-N	198.247	0.374	0	50	ACAA	in-vivo
O=C(O)CC(F)(F)C(=O)O	1845847	ZYLFHISLYSHWRH-UHFFFAOYSA-N	154.068	0.181	0	50	ACAA	in-vitro
COCc1cnc(C)[nH]c1=O	2572254	WEYKCHNZDGXHCK-UHFFFAOYSA-N	154.169	0.225	0	50	ACAA	
C[C@](O)(CC(=O)O)C(F)(F)F	2579168	JCJGOWYCFRASTM-BYPYZUCNSA-N	172.102	0.774	0	50	ACAA	in-vitro
CCNCCC(=O)OC	5650419	KDGSVMQRTUAIDO-UHFFFAOYSA-N	131.175	0.159	0	50	ACAA	in-vitro
C[C@@H]1CCC(=O)N(C)C1	6030747	YXHVIDNQBMVYHQ-ZCFIWIBFSA-N	127.187	0.875	0	50	ACAA	
CSc1ncc2ncnc(O)c2n1	17164865	AVUWNHRPNQVSOI-UHFFFAOYSA-N	194.219	0.847	0	50	ACAA	in-vitro
C[C@H](CO)n1cccn1	19092033	CMPLWMNHSXWAPK-ZCFIWIBFSA-N	126.159	0.436	0	50	ACAA	in-vitro
Cc1cnn(CCO)c1	19092565	CDUGJIOIHWUWOH-UHFFFAOYSA-N	126.159	0.184	0	50	ACAA	
COC(=O)C=C1CCOCC1	71372452	HSLUJWIFSPCQBB-UHFFFAOYSA-N	156.181	0.896	0	50	ACAA	in-vitro
O=c1cc[nH]c2c(=O)cc[nH]c12	85221826	HIFGQHDKDFDJPC-UHFFFAOYSA-N	162.148	0.216	0	50	ACAA	
O[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@@H](O)[C@@H]2[C@@H]1[C@H]3[C@H]24	102931637	RQPANVDSQXLBNR-ILSGTONISA-N	178.231	0.096	0	50	ACAA	
OCC1(C(F)F)CCNCC1	213870344	QJOQEVWQTISQQO-UHFFFAOYSA-N	165.183	0.614	0	50	ACAA	
CN(C)[C@@H](C(=O)O)c1ccn(C)n1	218776602	VUHOPSXHXVYCNZ-SSDOTTSWSA-N	183.211	0.107	0	50	ACAA	biogenic
CN(C)c1nc2c(N)ncnc2n1C	238290113	WZNWBJSVKPRVNZ-UHFFFAOYSA-N	192.226	0.012	0	50	ACAA	
O=C1N[C@H]2C3CCC(CC3)[C@@H]12	238665016	MIDMNEYYOFWETB-CRYROECRSA-N	151.209	0.921	0	50	ACAA	
COC(=O)[C@@H]1CCN[C@H]2CCC[C@H]21	250363611	HLGACRQFAUCKFM-YIZRAAEISA-N	183.251	0.938	0	50	ACAA	
CCC[C@@H](N)[C@]1(O)CCN(C)C1	958528677	SBZFDUYVZPSYGI-BDAKNGLRSA-N	172.272	0.180	0	50	ACAA	
C=CC(=O)N1CCC(=O)N2CCC[C@@H]12	1616035222	SDDAFTUEQWOTQT-MRVPVSSYSA-N	194.234	0.353	0	50	ACAA	
O=C(O)C[C@H]1CNC2(CCC2)CO1	1772716193	XCQJLWKRSZNGJH-ZETCQYMHSA-N	185.223	0.372	0	50	ACAA	
NC[C@H]1CC[C@@]12CCCO2	1775954923	XOFJSSNFLZTQGF-SFYZADRCSA-N	141.214	0.904	0	50	ACAA	
O=C1[C@H]2C[C@H]3C(=O)[C@@H]4[C@@H]1[C@H]2[C@@H]43	2134791431	DQCIPBQVGZUVCY-ARYBSUEZSA-N	148.161	0.266	0	50	ACAA	
CCN1CCC[C@]12CCCNC2=O	2356161893	OFEJWJHHUOBMBG-JTQLQIEISA-N	182.267	0.751	0	50	ACAA	
CN(C)N1C(=O)c2ccccc2C1=O	99064	FNGQYGJPNGNBPX-UHFFFAOYSA-N	190.202	0.759	0	50	ACAA	
CCN1CC[C@@]2(CCNC2)C1	100097	CIMLWLBBMAKGIU-SECBINFHSA-N	154.257	0.692	0	50	ACAA	
COC(=O)[C@H](CC(C)C)NC(C)=O	399125	IIGAKARAJMXVOZ-QMMMGPOBSA-N	187.239	0.710	0	50	ACAA	in-vitro
COC(=O)CC(C)CC(=O)OC	2545401	YIJLMTNDXYVGPQ-UHFFFAOYSA-N	174.196	0.749	0	50	ACAA	
NC(=O)Cc1ccc(F)cc1	9425746	HUPVBFQYJHFONM-UHFFFAOYSA-N	153.156	0.854	0	50	ACAA	
N=C(N)CCc1ccccn1	14808537	RKRXUFRKLPZYBZ-UHFFFAOYSA-N	149.197	0.950	0	50	ACAA	in-vitro
CC(C)COC(=O)N1CCNCC1	19815548	KPEKTRARZLEBCG-UHFFFAOYSA-N	186.255	0.684	0	50	ACAA	in-vitro
COC(=O)c1cnn(C)c1	32777199	HGQQQXMARFJNCP-UHFFFAOYSA-N	140.142	0.207	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC2CCN1CC2	33947505	FAQLMHAFLWKSHD-QMMMGPOBSA-N	169.224	0.644	0	50	ACAA	
O=Cc1c[n+]([O-])c2ccccc2n1	39134326	QHOBGTXPJGJERT-UHFFFAOYSA-N	174.159	0.681	0	50	ACAA	
OCC1(c2ccccc2)COC1	66345513	MDFSDDCPPNQIFV-UHFFFAOYSA-N	164.204	0.947	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)c1cnccn1	72201419	OTAYOVYMOOSNMM-ZETCQYMHSA-N	181.195	0.040	0	50	ACAA	in-vitro
Cn1nc(CN)c2cccnc21	95742737	HREGMTNONUYXHY-UHFFFAOYSA-N	162.196	0.427	0	50	ACAA	in-vitro
Cc1n[nH]c(Cl)c1N	103718614	SKBSRHSFJZNXDK-UHFFFAOYSA-N	131.566	0.954	0	50	ACAA	in-vitro
CCOC(=O)/C=C1\COCCN1	169795033	ILIJRYXGOWVUBR-FNORWQNLSA-N	171.196	0.053	0	50	ACAA	
NC[C@@]1(C(=O)O)CC12CCOCC2	213195432	NKPNWKULBGMEBW-SECBINFHSA-N	185.223	0.217	0	50	ACAA	
C[C@H]1C[C@@H](C)CN([C@H](C)C(N)=O)C1	217845052	NEMZPKYPNPZWHB-HRDYMLBCSA-N	184.283	0.838	0	50	ACAA	
CCC(=O)NC[C@@]1(C)CCNC1	238210691	VBFTVWBNCAZTRC-VIFPVBQESA-N	170.256	0.512	0	50	ACAA	
O[C@@H]1CC[C@@H]2CCNC[C@H]2C1	260216238	UZEVTZYAXYCSFX-IWSPIJDZSA-N	155.241	0.757	0	50	ACAA	
NC[C@@H]1CCC2(CCOCC2)O1	306335356	GJHCOUGIAOWFIM-QMMMGPOBSA-N	171.240	0.673	0	50	ACAA	
CCN1CCn2c(nnc2C2CC2)C1	336414943	CBESXYYZEQGTCP-UHFFFAOYSA-N	192.266	0.991	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CCSC1	958528880	XOXHPKCRWYBHNZ-NKWVEPMBSA-N	161.270	0.592	0	50	ACAA	
NS(=O)(=O)c1ccsc1C=O	1535645005	NSJWLGXHSKRBKA-UHFFFAOYSA-N	191.233	0.208	0	50	ACAA	
Cc1cc(=O)c2c(o1)CCC(=O)O2	1547138394	KPTNNLCZWYVXDW-UHFFFAOYSA-N	180.159	0.800	0	50	ACAA	
C=CC(=O)N1CC[C@@H](NC(=O)CC)C1	1875366603	RTRDDAQLJSGGTD-MRVPVSSYSA-N	196.250	0.300	0	50	ACAA	
NC1(C(=O)O)CCCCC1	116197	WOXWUZCRWJWTRT-UHFFFAOYSA-N	143.186	0.733	0	50	ACAA	biogenic,in-vitro
NS(=O)(=O)c1ccccc1Cl	295271	JCCBZCMSYUSCFM-UHFFFAOYSA-N	191.639	0.987	0	50	ACAA	in-vitro
COC(=O)c1cc[n+](C)cc1	332665	QSTZQJMQOOWRNP-UHFFFAOYSA-N	152.173	0.298	0	50	ACAA	
OC[C@@H]1CCC[C@@H](CO)C1	394807	LUSFFPXRDZKBMF-HTQZYQBOSA-N	144.214	0.777	0	50	ACAA	
COC(=O)Cc1cc(O)cc(O)c1	395571	LMLSBPHXMGSGCR-UHFFFAOYSA-N	182.175	0.813	0	50	ACAA	in-vitro
NC(=O)c1cnccc1Cl	1606799	MJYMDZGWIIUMJV-UHFFFAOYSA-N	156.572	0.834	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCC[C@H]1O	2516849	VCHGSWURBGPKQZ-CRCLSJGQSA-N	130.143	0.232	0	50	ACAA	in-vitro
OC[C@H]1Cc2ccccc2O1	3882756	ITMGMSZDAOAVNO-MRVPVSSYSA-N	150.177	0.982	0	50	ACAA	in-vitro
Cc1cccnc1CN1CCNCC1	19735744	FHLLKFAMAJDZIE-UHFFFAOYSA-N	191.278	0.795	0	50	ACAA	in-vitro
COc1ccc(N)c(N)n1	21298890	WEPOCTWSRWLQLL-UHFFFAOYSA-N	139.158	0.255	0	50	ACAA	in-vitro
Cc1cnn([C@@H](C)CO)c1	21953167	AUUUPYVGFWEOJO-ZETCQYMHSA-N	140.186	0.745	0	50	ACAA	in-vitro
O=C1NCCCO1	26479256	OYELEBBISJGNHJ-UHFFFAOYSA-N	101.105	0.116	0	50	ACAA	
NCCOc1cccnc1	33961386	WKMLARMIRUVDDF-UHFFFAOYSA-N	138.170	0.419	0	50	ACAA	in-vitro
CCOC(=O)C(C)(C)C(=O)CCO	39392338	GVXALQXDPGTDNO-UHFFFAOYSA-N	188.223	0.527	0	50	ACAA	in-vitro
CCOC(=O)c1cc2n(n1)CCNC2	44076406	YJXOIRABUYSNLK-UHFFFAOYSA-N	195.222	0.163	0	50	ACAA	in-vitro
C[C@H](CN)[C@@H]1CCCN1C	82028003	BDFFLNPSIJVLES-SFYZADRCSA-N	142.246	0.675	0	50	ACAA	in-vitro
O[C@@H]1C[C@@H]2C[C@@H]2C1	100076848	YKXMZSYOSBDLMM-FMCRUOTFSA-N	98.145	0.777	0	50	ACAA	in-vitro
OCC12CCC(CC1)CO2	222992176	GKTRLRVVCPZDHU-UHFFFAOYSA-N	142.198	0.938	0	50	ACAA	
COC(=O)[C@H]1[C@@H]2C=C[C@H]2[C@H]1C(=O)OC	247808719	BHTZSGIDPNEUGW-XUTVFYLZSA-N	196.202	0.381	0	50	ACAA	
BrC1=NO[C@@H]2CNC[C@H]12	253623238	CVJNAACULBNUQZ-IUYQGCFVSA-N	191.028	0.313	0	50	ACAA	
Cn1nccc1[C@@]12CCOC[C@@H]1O2	536947996	JDGCKWRXLSEDKU-IUCAKERBSA-N	180.207	0.435	0	50	ACAA	
CC(=O)N1C[C@@H](C)Cn2nccc21	887272030	FNMIAOLVLZXGPR-SSDOTTSWSA-N	179.223	0.886	0	50	ACAA	
CC[C@H](N)[C@]1(O)CCOC1(C)C	958528446	SKCSDQQHBUCGDZ-IONNQARKSA-N	173.256	0.654	0	50	ACAA	
CN(C)c1nc(Cl)c(C=O)n1C	1772715763	KIJSYSZRWURDFQ-UHFFFAOYSA-N	187.630	0.952	0	50	ACAA	
Nc1nonc1C(=O)N1CCCCC1	36176	XYHTWIYVANKCPM-UHFFFAOYSA-N	196.210	0.278	0	50	ACAA	in-vitro
Cc1cc(=O)n2cccc(O)c2n1	300824	JWWQHMUSBJSOKZ-UHFFFAOYSA-N	176.175	0.709	0	50	ACAA	
Cc1n[nH]c(NN)c1Cl	1233068	RRQWBOFWEKSPCE-UHFFFAOYSA-N	146.581	0.657	0	50	ACAA	
CCCCCC[C@H](O)[C@H](N)C(=O)O	4782842	ICWOFXKZEXYLQJ-YUMQZZPRSA-N	189.255	0.730	0	50	ACAA	biogenic,in-vitro
NC(=S)c1ccc(N)cc1	5420687	LZJVSPPXXGXGQL-UHFFFAOYSA-N	152.222	0.903	0	50	ACAA	in-vitro
Fc1cn[nH]c1	6091386	RYXJXPHWRBWEEB-UHFFFAOYSA-N	86.069	0.549	0	50	ACAA	in-vitro
C[C@@H]1COC(=O)N1	6731712	VAJFEOKPKHIPEN-GSVOUGTGSA-N	101.105	0.115	0	50	ACAA	in-vitro
Cc1onc(C(=O)O)c1CN(C)C	9355838	MSYDDIVQCCRXQW-UHFFFAOYSA-N	184.195	0.743	0	50	ACAA	in-vitro
CNC[C@H]1CCCN(C)C1	12370781	OUBNEVZXIXKNJE-MRVPVSSYSA-N	142.246	0.548	0	50	ACAA	in-vitro
O=C(O)c1nnsc1Cl	12955774	CFSWDXPLVDVPPA-UHFFFAOYSA-N	164.573	0.890	0	50	ACAA	
Cc1ncc(CO)n1C	13281802	CISHHWIYBOSLHY-UHFFFAOYSA-N	126.159	0.221	0	50	ACAA	
CN1CCC2(CC1)CNC(=O)C2	19091869	VPRICBVWISBIQT-UHFFFAOYSA-N	168.240	0.218	0	50	ACAA	in-vitro
Cc1cnc(CO)s1	20358119	BWKAOFJDCPNWEC-UHFFFAOYSA-N	129.184	0.944	0	50	ACAA	in-vitro
COC(=O)c1ccc(C(=N)N)nc1	67173618	FCKVILMKYGGNPE-UHFFFAOYSA-N	179.179	0.152	0	50	ACAA	
COc1ncc(C(=O)O)c(C)n1	82853366	VQEZZIFVPFQZCD-UHFFFAOYSA-N	168.152	0.492	0	50	ACAA	
CN1[C@H]2CCCC[C@H]1CC(=O)NC2	105225320	ZBIIIQFQVYILOR-IUCAKERBSA-N	182.267	0.749	0	50	ACAA	
Nc1cc(-n2nccn2)ccn1	144608489	QKWUCEBPSHMSHG-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	
C[C@H]1CN2C[C@H](C)OB(O1)O[C@@H](C)C2	169743134	IWKGJTDSJPLUCE-CIUDSAMLSA-N	199.059	0.516	0	50	ACAA	
O[C@]1(CN2CCCCC2)CCNC1	212045562	XFKBUDUPBBULRW-SNVBAGLBSA-N	184.283	0.197	0	50	ACAA	
COc1nccc(C(=O)O)c1O	238423882	QCJHWMWYRWCKSM-UHFFFAOYSA-N	169.136	0.494	0	50	ACAA	
O[C@@H]1CC[C@H]2CCNC[C@H]2C1	260216234	UZEVTZYAXYCSFX-DJLDLDEBSA-N	155.241	0.757	0	50	ACAA	
O=C(O)C1=N[C@H](c2ncccn2)N=C1	261508570	USNHKOWJNQTSOL-SSDOTTSWSA-N	190.162	0.085	0	50	ACAA	
Cn1ccnc1[C@@H]1OCCC[C@H]1N	306602086	BIQGQNWXPFHYJQ-HTQZYQBOSA-N	181.239	0.599	0	50	ACAA	
O=C1OCC[C@@H]1n1cnc(Cl)n1	409415602	SDSYIPLWKSPFJT-BYPYZUCNSA-N	187.586	0.420	0	50	ACAA	
CCn1cnc([C@@H](N)C(C)(C)O)c1	958527631	BZAURLMDEHMBQN-MRVPVSSYSA-N	183.255	0.674	0	50	ACAA	
O=C(O)c1ccnc2c1CCO2	1857783367	HPWOPCZUTIITRO-UHFFFAOYSA-N	165.148	0.715	0	50	ACAA	
C[C@H]1CNC[C@@H](C)O1	388171	HNVIQLPOGUDBSU-OLQVQODUSA-N	115.176	0.383	0	50	ACAA	in-vitro
CNC(C)(C)C(=O)O	403027	DLAMVQGYEVKIRE-UHFFFAOYSA-N	117.148	0.069	0	50	ACAA	endogenous,in-man
C[C@@H]1CNCC[C@@H]1C(=O)O	4202440	WLGOHASCUQHBRC-RITPCOANSA-N	143.186	0.317	0	50	ACAA	
Nc1ccc2c(c1)CS(=O)(=O)C2	4272158	HFUIQDXPKOCDLV-UHFFFAOYSA-N	183.232	0.697	0	50	ACAA	in-vitro
NC(=O)C[C@H]1CCCCN1	4593858	RNGRYWXHDOJTFX-ZCFIWIBFSA-N	142.202	0.004	0	50	ACAA	biogenic,in-vitro
Nc1ccnc(N2CCCC2)n1	5162993	SUJUREVSGVCELS-UHFFFAOYSA-N	164.212	0.659	0	50	ACAA	in-vitro
COC(=O)c1c[nH]c(=S)n1C	17120318	MXRBCICJILKUCS-UHFFFAOYSA-N	172.209	0.869	0	50	ACAA	in-vitro
Cc1nnsc1C=O	20443114	OXDOIOYUIISYNE-UHFFFAOYSA-N	128.156	0.659	0	50	ACAA	in-vitro
CC[C@H](N)C(=N)O	71621752	HNNJFUDLLWOVKZ-VKHMYHEASA-N	102.137	0.259	0	50	ACAA	in-vitro
COC(=O)c1cnc(O)c(O)c1	95743240	GKUFHKYBUJMWSL-UHFFFAOYSA-N	169.136	0.279	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(F)C[C@H]1C(=O)O	98044437	FWTIOEBBWWWCKT-FFWSUHOLSA-N	176.143	0.362	0	50	ACAA	in-vitro
OC[C@H](O)c1ccc2c(c1)CCO2	132836749	HDMZWSKGGBFGDG-VIFPVBQESA-N	180.203	0.647	0	50	ACAA	
O=C1NCCC[C@H]1C1CCOCC1	133770744	IVMKMPVENPOXGI-VIFPVBQESA-N	183.251	0.939	0	50	ACAA	
CN[C@@H]1CC1(F)F	142501564	WIJKOCMDIKYLKZ-GSVOUGTGSA-N	107.103	0.613	0	50	ACAA	
CC1(C)[C@H](O)C[C@@H]1CC(=O)O	196116559	XDFSYWTZDRKXKZ-PHDIDXHHSA-N	158.197	0.868	0	50	ACAA	
C[C@@H]1C(=O)C[C@H]2CC[C@H]1N2	223138338	QGZPOIOGWQCRBQ-RRKCRQDMSA-N	139.198	0.716	0	50	ACAA	in-vitro
O=C1CC[C@H]2[C@@H](C(=O)O)NC[C@@H]2C1	252515814	NVBLNEVPNNXQKL-ARDNSNSESA-N	183.207	0.028	0	50	ACAA	
C=CC(=O)N1CCO[C@]2(CCOC2)C1	863970474	MMQPDGYQRIJPKP-SNVBAGLBSA-N	197.234	0.190	0	50	ACAA	
CCSCc1nnc(S)n1N	1775972105	FUEYERYMMYBRAO-UHFFFAOYSA-N	190.297	0.534	0	50	ACAA	
O=C(O)c1ccccn1	39905	SIOXPEMLGUPBBT-UHFFFAOYSA-N	123.111	0.780	0	50	ACAA	endogenous,world
N[C@@H](Cc1ccccc1)C(=O)O	105196	COLNVLDHVKWLRT-QMMMGPOBSA-N	165.192	0.641	0	50	ACAA	endogenous,fda
CCC1(CO)COC1	396127	UNMJLQGKEDTEKJ-UHFFFAOYSA-N	116.160	0.405	0	50	ACAA	in-vitro
Nc1ccc(C(=O)O)c(C(=O)O)c1	403420	OXSANYRLJHSQEP-UHFFFAOYSA-N	181.147	0.665	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)o1	405147	KLKQGSISBRVCTK-UHFFFAOYSA-N	141.126	0.648	0	50	ACAA	in-vitro
NCCCn1ccnc1	2539270	KDHWOCLBMVSZPG-UHFFFAOYSA-N	125.175	0.232	0	50	ACAA	in-vitro
O[C@@H]1CCCSC1	3861184	ZHHOMIAGFRSWCU-RXMQYKEDSA-N	118.201	0.874	0	50	ACAA	
O=Cc1cnc[nH]1	4085738	ZQEXIXXJFSQPNA-UHFFFAOYSA-N	96.089	0.222	0	50	ACAA	in-vitro
N[C@H](Cc1nccs1)C(=O)O	4899412	PXFXXRSFSGRBRT-SCSAIBSYSA-N	172.209	0.098	0	50	ACAA	in-vitro
C1CC[C@@H]2OCCN[C@H]2C1	6658111	AGYZKRGPZJEWPN-YUMQZZPRSA-N	141.214	0.917	0	50	ACAA	
O=c1cc2c(n[nH]1)CCCC2	8607144	YZVBTQDJTRCXMW-UHFFFAOYSA-N	150.181	0.649	0	50	ACAA	in-vitro
COC(=O)c1ccns1	12650022	SEHOXOITNPIETO-UHFFFAOYSA-N	143.167	0.930	0	50	ACAA	in-vitro
Nc1cc(F)ccn1	15444651	WCCFLOQQACDOAX-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	in-vitro
O=c1cc(Br)nc[nH]1	44119082	ZJTSUBVUTCTJNX-UHFFFAOYSA-N	174.985	0.532	0	50	ACAA	
COc1nccc2cn[nH]c12	45067969	OKNTXLHECGMQSA-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	in-vitro
CN1C[C@]2(C)CNC[C@](C)(C1)C2	54956843	MABDHNXQYBSZCB-AOOOYVTPSA-N	168.284	0.938	0	50	ACAA	biogenic,in-vitro
O=C(O)[C@H]1CNC[C@@H]1c1cccnc1	68949670	BKFWMNFJNGQFKR-BDAKNGLRSA-N	192.218	0.469	0	50	ACAA	
C1CC2(CN1)CSC2	82836626	DMRTWWSVFHZBFF-UHFFFAOYSA-N	129.228	0.713	0	50	ACAA	
O[C@H]1CCNCC[C@H]1F	110915944	TZQHBKPSQPSMGM-RITPCOANSA-N	133.166	0.069	0	50	ACAA	
[CH2]NC(F)(F)F	118784383	CXRCBVFGCQTNBX-UHFFFAOYSA-N	98.047	0.887	0	50	ACAA	
CO[C@H](C)CO[C@H](C)C(=O)O	134061187	TXGFGIBALMMHSN-PHDIDXHHSA-N	162.185	0.511	0	50	ACAA	
O=C(O)C(F)(F)C1CCNCC1	217481639	BTPDZFIFJJXMEH-UHFFFAOYSA-N	179.166	0.706	0	50	ACAA	
OCc1cnc2cn[nH]c2c1	238699723	JGLKQEHLLNGAMY-UHFFFAOYSA-N	149.153	0.450	0	50	ACAA	
O=C(O)c1nnc2cccc(F)n12	255187779	GSWZZOVNGUBYLE-UHFFFAOYSA-N	181.126	0.567	0	50	ACAA	
CN(C)[C@@H]1CCC[C@H]2CNC[C@H]21	306638266	MWWXUPBDUJCOLX-IVZWLZJFSA-N	168.284	0.936	0	50	ACAA	
CN1C[C@@]23CCC[C@@]2(CNC3)C1	1536221405	CNPMZLTZZBMNLH-AOOOYVTPSA-N	166.268	0.692	0	50	ACAA	
C1C[C@]2(CN1)OC[C@H]1C[C@@H]12	1772718198	XHQGKTPAPNGKKO-GJMOJQLCSA-N	139.198	0.385	0	50	ACAA	
N[C@H]1C[C@@H](CC(=O)O)C12CCC2	1857779991	QROHPVVHCDYBCV-BQBZGAKWSA-N	169.224	0.979	0	50	ACAA	
CN(C)C(=O)c1ccc(N)cc1	873888	QEPGWLBMAAEBCP-UHFFFAOYSA-N	164.208	0.971	0	50	ACAA	
COc1ccc(C(=O)O)c(N)c1	1604577	HHNWXQCVWVVVQZ-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	in-vitro
CC1(C)CNC(=S)N1	2034210	TXRCQKVSGVJWAW-UHFFFAOYSA-N	130.216	0.243	0	50	ACAA	in-vitro
CCOC(=O)C[C@H](N)C(C)C	2511918	UEXXWHOBPJEQJJ-ZETCQYMHSA-N	159.229	0.923	0	50	ACAA	in-vitro
CCOC(=O)CCCCN	12359819	YMYLIDVSLIIAPI-UHFFFAOYSA-N	145.202	0.679	0	50	ACAA	in-vitro
COC(=O)[C@H](N)C(F)(F)F	15442471	MPSBBPUJPYCDGC-REOHCLBHSA-N	157.091	0.049	0	50	ACAA	in-vitro
Cc1ncc(Br)c(=O)[nH]1	16082606	WXBZTJGZVILJIA-UHFFFAOYSA-N	189.012	0.841	0	50	ACAA	in-vitro
Nc1cnc(C2CC2)nc1	18855115	OCOLSCGNKGPGKC-UHFFFAOYSA-N	135.170	0.936	0	50	ACAA	in-vitro
Cc1ncnc(C)c1N	21982203	NBUHTTJGQKIBMR-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
CN1CC[C@H](N(C)CCC(=O)O)C1	23093902	SWJPBCSCHXVDSL-QMMMGPOBSA-N	186.255	0.097	0	50	ACAA	
c1nc2c([nH]1)CCC2	26441246	IIQDERIUJKTLRA-UHFFFAOYSA-N	108.144	0.898	0	50	ACAA	in-vitro
CCCN1CCC(O)(C(=O)O)CC1	33414677	RJBSZFHHAVHGOX-UHFFFAOYSA-N	187.239	0.308	0	50	ACAA	in-vitro
COC(=O)c1cn2cccnc2n1	34926227	FXPAATUDJDSKSM-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	
C1CNCC2(C1)COC2	45028305	SDESQEIYRGXXPA-UHFFFAOYSA-N	127.187	0.386	0	50	ACAA	in-vitro
N[C@H](C(=O)O)[C@@H]1CCOC2(CCC2)C1	86904091	GNLBTSUUPGNIPG-SFYZADRCSA-N	199.250	0.748	0	50	ACAA	
CCNC(=O)[C@H](N)Cc1ccccc1	95210790	GSWXUVSUISRNSZ-SNVBAGLBSA-N	192.262	0.693	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@H]2CCC(=O)N2C1	145515662	WFQSFUFRBIREPZ-BQBZGAKWSA-N	183.207	0.472	0	50	ACAA	
CO[PH](=O)OC	150338740	HZCDANOFLILNSA-UHFFFAOYSA-N	110.049	0.669	0	50	ACAA	in-vitro
C[C@H](CS(N)(=O)=O)C1CC1	156966450	LAUCIYJYESWXEB-RXMQYKEDSA-N	163.242	0.321	0	50	ACAA	
COC(=O)[C@@]1(C)CC(F)(F)CN1	217908910	GQQDAIWFVWRWAV-ZCFIWIBFSA-N	179.166	0.547	0	50	ACAA	
NC[C@H]1CC(C(F)(F)F)=NO1	258438736	DVFDZVXCPBWKHI-GSVOUGTGSA-N	168.118	0.652	0	50	ACAA	
CN1C[C@H]2CC[C@H]1[C@@H]2CN	306674436	QHNMLBSVABJTGT-PRJMDXOYSA-N	140.230	0.285	0	50	ACAA	
CC1(C)COC[C@H](CC(=O)O)O1	685944367	RQSCLEYVEKVDMZ-LURJTMIESA-N	174.196	0.655	0	50	ACAA	
N[C@H](C1CCC1)[C@@]1(O)CCSC1	958528878	XNWHFOFVLVXQKA-RKDXNWHRSA-N	187.308	0.982	0	50	ACAA	
CC(C)(C)[C@@H]1C[C@@H](O)C(=O)N1	1536219847	RUBSFGUZXBYMRH-RITPCOANSA-N	157.213	0.282	0	50	ACAA	
NCc1ccccn1	11050	WOXFMYVTSLAQMO-UHFFFAOYSA-N	108.144	0.540	0	50	ACAA	in-vitro
NC(=O)c1ccc(C(=O)O)c(F)c1	807469	GBTCHTGPAXWFMR-UHFFFAOYSA-N	183.138	0.623	0	50	ACAA	in-vitro
O=C(N1CC=CC1)C(F)(F)F	1579263	LMPPMSXOYNPRQC-UHFFFAOYSA-N	165.114	0.947	0	50	ACAA	in-vitro
COC(=O)C1=CCSC1	2525322	RDHSPSSFHQGPDS-UHFFFAOYSA-N	144.195	0.833	0	50	ACAA	in-vitro
O=NN1CCCC1	4528554	WNYADZVDBIBLJJ-UHFFFAOYSA-N	100.121	0.764	0	50	ACAA	endogenous,in-man
CCS(=O)(=O)NC(C)(C)C	6048730	RWGDUNGZBOXVSB-UHFFFAOYSA-N	165.258	0.724	0	50	ACAA	
O=C(O)c1ncn(-c2ccccc2)n1	6822980	ACFQGTMTFLDFLP-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
Cc1cc(O)c(C(=O)O)c(O)n1	12958789	AEZBEQWWMNSAGB-UHFFFAOYSA-N	169.136	0.499	0	50	ACAA	in-vitro
CCn1ccnc1C=O	16902428	JINZWCUGPDJTNB-UHFFFAOYSA-N	124.143	0.716	0	50	ACAA	in-vitro
C[C@H]1CNC(=O)C1	19091877	YRKRGYRYEQYTOH-SCSAIBSYSA-N	99.133	0.142	0	50	ACAA	in-vitro
CC(=O)c1cc(C)[nH]n1	26506532	WUAXWWJRNIODRY-UHFFFAOYSA-N	124.143	0.921	0	50	ACAA	in-vitro
CCOC(=O)c1cnn(C)c1	35199089	GXKQVOXCQOQZED-UHFFFAOYSA-N	154.169	0.597	0	50	ACAA	in-vitro
Nc1ccc(F)nc1F	39051942	TVWPHKCZBQOPBF-UHFFFAOYSA-N	130.097	0.942	0	50	ACAA	in-vitro
CN1CCC[C@H](CCO)C1	42784353	PLZATTBQOOIXMS-MRVPVSSYSA-N	143.230	0.711	0	50	ACAA	in-vitro
COC(=O)c1n[nH]c2ncccc12	44682236	KIHDGKDZYCCVBT-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CNC[C@H]1C1CC1	219530523	SXQBCFBECZNJCA-DTWKUNHWSA-N	183.251	0.795	0	50	ACAA	
O=C1[C@@H]2[C@@H]3[C@@H]4[C@@H]3[C@H]3[C@H]2[C@@H]3[C@H]14	247706121	FDUXMPPITMPOKI-FBVUHXGOSA-N	132.162	0.553	0	50	ACAA	
C[C@H]1CCCN([C@H](C)C(N)=O)C1	252178547	PNFJLSHWBWNVQQ-JGVFFNPUSA-N	170.256	0.592	0	50	ACAA	
N[C@@H]1COC[C@@H]1OCc1ccccc1	306604895	FLOAQOCISFKVAN-MNOVXSKESA-N	193.246	0.929	0	50	ACAA	
N[C@@H](C(=O)O)[C@H]1C[C@@H]2C[C@@H]2C1	575593360	CGZXFSSOWGGUPN-XZBKPIIZSA-N	155.197	0.444	0	50	ACAA	
O=C(O)c1cc2n(n1)C[C@@H](F)C2	1554713269	ZLLVMMFFFCEOAR-BYPYZUCNSA-N	170.143	0.476	0	50	ACAA	
O=C(O)c1cnc2n1NCCC2	1772769959	KRLSKPJHIZUJKR-UHFFFAOYSA-N	167.168	0.071	0	50	ACAA	
FC(F)C1=NO[C@]2(CCNC2)C1	1857780011	TXSNHAFQSWWHKA-SSDOTTSWSA-N	176.166	0.760	0	50	ACAA	
c1cc(N2CCNCC2)ccn1	155383	OQZBAQXTXNIPRA-UHFFFAOYSA-N	163.224	0.491	0	50	ACAA	in-vivo
CO[C@@H]1C=C[C@H](OC)O1	3860391	WXFWXFIWDGJRSC-OLQVQODUSA-N	130.143	0.518	0	50	ACAA	in-vitro
CC(C)CCN1CCNCC1	19737248	IOCDAGIYEHKJRS-UHFFFAOYSA-N	156.273	0.938	0	50	ACAA	in-vitro
CNCc1ccno1	20417855	UGRLOJZDADNMRI-UHFFFAOYSA-N	112.132	0.394	0	50	ACAA	in-vitro
CC[C@@H](CN)N1CCOCC1	23094246	ISPOVRDUODCJCL-QMMMGPOBSA-N	158.245	0.056	0	50	ACAA	in-vitro
C1CN[C@H]2CCCN[C@H]2C1	24181303	RQPDLNSKAAOHTF-YUMQZZPRSA-N	140.230	0.490	0	50	ACAA	
COC(=O)[C@H]1CCCOC1	39087516	RWQWURYBHIADGX-LURJTMIESA-N	144.170	0.586	0	50	ACAA	in-vitro
CS(=O)(=O)Nc1ccc(C=O)cc1	42684215	DANYPOSRRWSVPY-UHFFFAOYSA-N	199.231	0.871	0	50	ACAA	
CCOC(=O)c1cncc(N)c1N	117446234	YQBLSNQHYBVMRO-UHFFFAOYSA-N	181.195	0.423	0	50	ACAA	
COC(=O)c1cncc2c1CNCC2	169794915	ACEJDLXYOHQLRR-UHFFFAOYSA-N	192.218	0.514	0	50	ACAA	
O=C(O)C(=O)N1CCC[C@H]1C1CCC1	170596113	RIXIWOAGRWLHSQ-QMMMGPOBSA-N	197.234	0.862	0	50	ACAA	
OCC1(C(F)(F)F)CCNCC1	199523879	PPNUUANHKROZNO-UHFFFAOYSA-N	183.173	0.911	0	50	ACAA	
CC1(C)NCC[C@H]1N1CC[C@H](O)C1	205361529	BSGWXBLKTVSRLJ-DTWKUNHWSA-N	184.283	0.194	0	50	ACAA	
O=C1CCC[C@]12CCNC2=O	211894672	GESBMLLPMMYSGS-QMMMGPOBSA-N	153.181	0.246	0	50	ACAA	
C[C@@H]1OCC[C@@]12CNC[C@@H](C)O2	216611988	VQSCMTULQXPQSY-HRDYMLBCSA-N	171.240	0.542	0	50	ACAA	in-vitro
CN1CC[C@H]2CC[C@H](C1)N2	225807372	NLRPLOMLCUJBET-HTQZYQBOSA-N	140.230	0.443	0	50	ACAA	
COC(=O)c1cnc(Cl)nn1	238331022	LIDAKXNNFNPUKL-UHFFFAOYSA-N	173.559	0.312	0	50	ACAA	
C1CN([C@@H]2CC[C@@H]3CNC[C@H]32)CCO1	306463608	IHEHSFWQPZXNBB-GMTAPVOTSA-N	196.294	0.317	0	50	ACAA	
OCC[C@H]1[C@@H]2CC[C@H]1CNC2	306897659	UONHPPLJQTYSIA-BRPSZJMVSA-N	155.241	0.614	0	50	ACAA	
Cc1ccoc1CNC(N)=S	307004708	CYNULONMHJHUQW-UHFFFAOYSA-N	170.237	0.921	0	50	ACAA	
COC(=O)CC12CC(N)(C1)C2	585669965	FZMWNRAQEXINJP-UHFFFAOYSA-N	155.197	0.431	0	50	ACAA	
O=C1N[C@@H]2C[C@@H]2[C@H]2C[C@@H]12	1775955236	JLZANEGAGSGWTF-KVTDHHQDSA-N	123.155	0.141	0	50	ACAA	
Cc1ccc(-n2cnnn2)nc1	85577	FSVPKORNRYFFTE-UHFFFAOYSA-N	161.168	0.366	0	50	ACAA	
O=C1CC[C@@H](C(=O)O)C1	404131	RDSNBKRWKBMPOP-SCSAIBSYSA-N	128.127	0.440	0	50	ACAA	in-vitro
CCCCN1C(=O)C=CC1=O	1677322	JNPCNDJVEUEFBO-UHFFFAOYSA-N	153.181	0.712	0	50	ACAA	
COCCN1CCC[C@H](C(=O)O)C1	16941841	KNIRSSPGCMVUBY-QMMMGPOBSA-N	187.239	0.429	0	50	ACAA	
CC(=O)CN(C)C(C)C	19092888	BGXAPQICWMWHNG-UHFFFAOYSA-N	129.203	0.916	0	50	ACAA	in-vitro
Cc1cnn([C@H](C)CO)c1	21953170	AUUUPYVGFWEOJO-SSDOTTSWSA-N	140.186	0.745	0	50	ACAA	in-vitro
CN[C@H](C)C(=O)OC(C)(C)C	39058123	XDNKVSNTIKZEMC-ZCFIWIBFSA-N	159.229	0.936	0	50	ACAA	in-vitro
CC(C)c1nc(N)no1	49584925	CVNFBRSKRMWWGV-UHFFFAOYSA-N	127.147	0.775	0	50	ACAA	in-vitro
CN(O)CCc1ccncc1	71774099	DKHRMPUIAPVFTG-UHFFFAOYSA-N	152.197	0.945	0	50	ACAA	
O=Cc1ncc(F)cn1	95080361	PMJXSFMYANTTOE-UHFFFAOYSA-N	126.090	0.428	0	50	ACAA	in-vitro
COc1cc2ncnc(N)c2cc1N	113230002	IMRSTHFYIIEOEA-UHFFFAOYSA-N	190.206	0.803	0	50	ACAA	
CCC[C@H](CC(=O)O)NC(C)=O	116319638	JCCNARSRTPMTKO-SSDOTTSWSA-N	173.212	0.766	0	50	ACAA	
OC[C@@H]1NCCOc2ccccc21	218775455	VGSOENFWBJFWGI-VIFPVBQESA-N	179.219	0.702	0	50	ACAA	
O=Cc1ncnc2[nH]ccc12	224590485	HGROVAMKBUWIHD-UHFFFAOYSA-N	147.137	0.770	0	50	ACAA	
CN(C)c1nc(N)nc(Cl)c1N	253575182	UHFONPKBABJCAG-UHFFFAOYSA-N	187.634	0.360	0	50	ACAA	
CC(C)O[C@@]1(C(=O)O)CCOC1	259696559	KCBQLROLGFBFSA-QMMMGPOBSA-N	174.196	0.655	0	50	ACAA	
CCC[C@@H](C)C(=O)N1CCC(=O)N1	675070007	OILOUMGPBHGJBV-SSDOTTSWSA-N	184.239	0.686	0	50	ACAA	
O=Cc1c(C(=O)O)nn2ccccc12	1535541181	SLDSKRIQQRCPLN-UHFFFAOYSA-N	190.158	0.845	0	50	ACAA	
Cc1cc(C)[n+]2c(n1)CCN2	390270	YEDOBZMHAYOKRD-UHFFFAOYSA-N	150.205	0.086	0	50	ACAA	
CC(C)C[C@H](O)C(=O)O	407031	LVRFTAZAXQPQHI-YFKPBYRVSA-N	132.159	0.478	0	50	ACAA	endogenous,in-man
O=Cc1cc[nH]c1	2581109	CHNYVNOFAWYUEG-UHFFFAOYSA-N	95.101	0.827	0	50	ACAA	in-vitro
COC(=O)c1ccc(O)c(C=O)c1	3613901	ADSJCWKOKYOJSZ-UHFFFAOYSA-N	180.159	0.991	0	50	ACAA	
C[C@H]1CCCC[C@@]12NC(=O)NC2=O	3886021	ZWONRJVAXSOJSB-IMTBSYHQSA-N	182.223	0.775	0	50	ACAA	
CNS(=O)(=O)c1cccc(N)c1	4352779	SFCWILLFDXUKRB-UHFFFAOYSA-N	186.236	0.177	0	50	ACAA	in-vitro
O[C@H]1CCCCC[C@@H]1O	4786852	DCYPPXGEIQTVPI-BQBZGAKWSA-N	130.187	0.672	0	50	ACAA	
COC(=O)[C@H]1CC=CC[C@H]1C(=O)OC	12417550	DVVAGRMJGUQHLI-OCAPTIKFSA-N	198.218	0.915	0	50	ACAA	
CC(=O)Nc1cc(C)n[nH]1	12539065	LUFRABHJXNJTNZ-UHFFFAOYSA-N	139.158	0.677	0	50	ACAA	
O=C1Cc2c(cccc2C(=O)O)N1	14983451	ALXJUSWINGKGAW-UHFFFAOYSA-N	177.159	0.879	0	50	ACAA	in-vitro
CC1(C)CNC1	20380833	RLVVIGIYIMDCAU-UHFFFAOYSA-N	85.150	0.616	0	50	ACAA	in-vitro
C1CCN(C[C@H]2CNCCO2)C1	34332141	GMGVKXVKOAWGME-SECBINFHSA-N	170.256	0.071	0	50	ACAA	in-vitro
Nc1ccc2c(c1)C(=O)NC2	36822608	PGKXYAZNGUURHR-UHFFFAOYSA-N	148.165	0.512	0	50	ACAA	in-vitro
Cc1cnn(C[C@@H](C)C(=O)O)c1	37677032	CZSYVHUXTCCGDU-SSDOTTSWSA-N	168.196	0.912	0	50	ACAA	
O=Cc1n[nH]c2ncc(F)cc12	95830133	XXWYUZZHWWDYPU-UHFFFAOYSA-N	165.127	0.910	0	50	ACAA	in-vitro
CN1[C@H]2CCC[C@@H]1C[C@H](N)C2	100004023	HTZWHTQVHWHSHN-AYMMMOKOSA-N	154.257	0.960	0	50	ACAA	in-vitro
O=S1(=O)OC[C@H]2CCCCN21	139537133	OYVIFLMZUOOUOL-ZCFIWIBFSA-N	177.225	0.116	0	50	ACAA	
O=S1(=O)CC2(CCC2)CN1	1875290276	MYJBLABATLXUDJ-UHFFFAOYSA-N	161.226	0.090	0	50	ACAA	
Cc1cc2c(nn1)CCc1nonc1-2	86489	XCTGVAZZQSNJFW-UHFFFAOYSA-N	188.190	0.934	0	50	ACAA	
Nn1c(S)nnc1-c1ccccc1	163939	OKNHZPGPLNUEPC-UHFFFAOYSA-N	192.247	0.948	0	50	ACAA	in-vitro
NC(=O)Nc1ccc2c(c1)OCO2	386734	RWDRRVXXFFXKMM-UHFFFAOYSA-N	180.163	0.906	0	50	ACAA	in-vitro
CC[C@H](C)C(N)=O	399787	XUXJHBAJZQREDB-BYPYZUCNSA-N	101.149	0.518	0	50	ACAA	in-vitro
CCCCNC(N)=O	1641022	CNWSQCLBDWYLAN-UHFFFAOYSA-N	116.164	0.455	0	50	ACAA	
CC(C)(C)[S@@](N)=O	2387297	CESUXLKAADQNTB-SSDOTTSWSA-N	121.205	0.407	0	50	ACAA	
O=C(O)C(=O)C(F)(F)F	2525296	GVDJEHMDNREMFA-UHFFFAOYSA-N	142.032	0.202	0	50	ACAA	in-vitro
O=[S@]1CCCSC1	4825925	ONTCBWKSXDATLL-SSDOTTSWSA-N	136.241	0.830	0	50	ACAA	
CC(C)N1CC[C@@H](CN)C1	11891184	DJCJZTOPDLHBRF-QMMMGPOBSA-N	142.246	0.675	0	50	ACAA	in-vitro
CCCc1n[nH]c(N)n1	13639955	GCPOFDRZTYMDKK-UHFFFAOYSA-N	126.163	0.339	0	50	ACAA	in-vitro
CCC(CC)C(=O)N1CCNCC1	19402078	YKMRHHWSGTTYBC-UHFFFAOYSA-N	184.283	0.854	0	50	ACAA	
C=CC(=O)N1CCCC[C@H]1C(=O)O	19515653	HQDWIBHZAAYQFT-ZETCQYMHSA-N	183.207	0.638	0	50	ACAA	in-vitro
CCOC(=O)CNC[C@H]1CCCO1	20055722	OHJSXMVSFDTZAT-MRVPVSSYSA-N	187.239	0.318	0	50	ACAA	in-vitro
O=c1ccc2ccncc2[nH]1	32189002	FQAJSEWFBJSSOY-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	
C[C@@H](O)C(C)(C)N	39598835	RICKMFQXMYMBNY-SCSAIBSYSA-N	103.165	0.105	0	50	ACAA	in-vitro
O=C(O)CCNC1=NCCC1	40163956	INQNFMWNADKYOU-UHFFFAOYSA-N	156.185	0.243	0	50	ACAA	
c1ccc(-c2nc[nH]n2)nc1	40457273	PVMLJDLTWMGZAH-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	in-vitro
C1CCN(C[C@H]2CNCCCO2)CC1	49584964	PVKKESOUKDFXRZ-LLVKDONJSA-N	198.310	0.851	0	50	ACAA	in-vitro
COC(=O)c1ncnc2[nH]ccc12	76914602	OVLUFZHAPSKJJO-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
CCn1ccc(NC(C)=O)n1	149859828	XUQBBXUXOGOWMK-UHFFFAOYSA-N	153.185	0.861	0	50	ACAA	
Cn1cc([C@H]2NC(=O)C2(C)C)cn1	225494155	NVVRKWUFHLLNGV-SSDOTTSWSA-N	179.223	0.617	0	50	ACAA	in-vitro
O=C(O)[C@@H]1NCC[C@H]1[C@@H]1CCCO1	238855446	RUTFSUOGFWWRBL-BIIVOSGPSA-N	185.223	0.228	0	50	ACAA	
O=C1[C@H]2[C@H]3[C@H]4[C@H]3[C@H]1[C@H]1[C@H]2[C@@H]41	247706126	FDUXMPPITMPOKI-XDTFKKONSA-N	132.162	0.553	0	50	ACAA	
C[C@]1(O)C[C@@H]2C=C[C@@H]3C[C@@H](O)[C@H]1[C@@H]32	248000863	FTNVZTMUYHTWIL-LBWRMUMUSA-N	180.247	0.940	0	50	ACAA	
NC[C@@H](O)C1(Cl)CC1	575501284	WNRFRLVULAAGCJ-SCSAIBSYSA-N	135.594	0.077	0	50	ACAA	
C=CC(=O)NC[C@H]1CCOC[C@@H]1C	952884406	BYKQVWUPILWDFD-DTWKUNHWSA-N	183.251	0.961	0	50	ACAA	
Cc1ccc(N)nc1	164623	CMBSSVKZOPZBKW-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
N[C@H](Cc1ccsc1)C(=O)O	334441	VOIZSAUUYAGTMS-ZCFIWIBFSA-N	171.221	0.703	0	50	ACAA	
C[C@H](CCN(C)C)N(C)C	404466	AXFVIWBTKYFOCY-MRVPVSSYSA-N	144.262	0.888	0	50	ACAA	
CNC(=O)c1ccccc1O	406312	BCKXMQIYWWTZDP-UHFFFAOYSA-N	151.165	0.752	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC(=O)C1	1672609	KTGCFXSELRVRFH-RXMQYKEDSA-N	142.154	0.529	0	50	ACAA	in-vitro
OCCCNCc1ccco1	2510456	UCMRAPBPWXKDNL-UHFFFAOYSA-N	155.197	0.752	0	50	ACAA	
O=C(O)[C@@H]1CC(=O)N(C2CC2)C1	4205257	AJVZAQNEJHXULB-RXMQYKEDSA-N	169.180	0.082	0	50	ACAA	in-vitro
CC1CCC2(CC1)NC(=O)NC2=O	4218972	YDHFGMUUNFASMP-UHFFFAOYSA-N	182.223	0.775	0	50	ACAA	in-vitro
C1CNC[C@H]([C@H]2CCCN2)C1	5849392	QLTZNGNUWYPOSS-RKDXNWHRSA-N	154.257	0.738	0	50	ACAA	
Oc1ccc2n[nH]nc2c1	6567234	UVSNFZAOYHOOJO-UHFFFAOYSA-N	135.126	0.664	0	50	ACAA	
NCc1cc(CN)cc(C(=O)O)c1	8699922	VDPOXFVWUYMSLQ-UHFFFAOYSA-N	180.207	0.302	0	50	ACAA	
Nc1ncc(/C=C/C(=O)O)cn1	14608604	ZSTSKJFUYGWSPO-OWOJBTEDSA-N	165.152	0.157	0	50	ACAA	in-vitro
Cc1noc(C)c1CCO	15635632	QVSACOUKYXVIGR-UHFFFAOYSA-N	141.170	0.826	0	50	ACAA	in-vitro
O=C(O)C(=O)c1cccnc1	34087297	JVSRKIHKRQXLHU-UHFFFAOYSA-N	151.121	0.349	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC[C@@H](O)C1	38888251	OXQRLBFDJMSRMM-RNFRBKRXSA-N	158.197	0.711	0	50	ACAA	in-vitro
COc1cccnc1C(N)=O	89228905	WCPJRIMIWAYBEA-UHFFFAOYSA-N	152.153	0.189	0	50	ACAA	
CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1O[C@H]21	105128784	MZVAVYNBLGDYCB-JGKVKWKGSA-N	168.192	0.725	0	50	ACAA	
COCc1ncc(O)cn1	142862437	YXKZGFJQQTVUNQ-UHFFFAOYSA-N	140.142	0.329	0	50	ACAA	
NC(=O)[C@H]1CC[C@@H](C(=O)O)CC1	146845043	ZATPPBWCNUNFLZ-IZLXSQMJSA-N	171.196	0.363	0	50	ACAA	
O=C(O)[C@@H]1CC[C@H]1F	238853978	LYQXOYIXLKILCQ-QWWZWVQMSA-N	118.107	0.819	0	50	ACAA	
O[C@@H]1C[C@@H]2[C@H]3[C@@H]4C[C@H]2[C@H]1[C@@H]43	245228172	IKWYOOBSVGMXEE-XDEZFRNZSA-N	136.194	0.879	0	50	ACAA	
O=C(O)[C@@H]1[C@@H]2C=C[C@H]2[C@H]1C(=O)O	247352984	COOXWMGUZWYMSO-KVTDHHQDSA-N	168.148	0.204	0	50	ACAA	
CC(=O)N1CCOC[C@@H](C)C1	306429698	DAAYGTOLFJEZND-ZETCQYMHSA-N	157.213	0.501	0	50	ACAA	
C=CC(=O)NCc1cc(OC)no1	888098182	GCKNUKNXZDEQCO-UHFFFAOYSA-N	182.179	0.485	0	50	ACAA	
CC(C)(C)N1CC(O)C1	65001	SSQMTFZAUDZFTK-UHFFFAOYSA-N	129.203	0.461	0	50	ACAA	in-vitro
COC(=O)c1sc(N)nc1C	107756	TYUGYIMCRDPMPJ-UHFFFAOYSA-N	172.209	0.820	0	50	ACAA	in-vitro
CNC(=O)c1ccc(N)cc1	136207	XAGFYNSCWICYPA-UHFFFAOYSA-N	150.181	0.628	0	50	ACAA	in-vitro
Cc1ccc(C)c(S(N)(=O)=O)c1	409845	STZQAGJQPZCAED-UHFFFAOYSA-N	185.248	0.951	0	50	ACAA	in-vitro
O=C(O)[C@H](O)c1ccc(F)cc1	1699454	RWCMOQXHIDWDDJ-SSDOTTSWSA-N	170.139	0.944	0	50	ACAA	in-vitro
COP1OCCO1	2038442	FBOPSFFWGHLLTB-UHFFFAOYSA-N	122.060	0.907	0	50	ACAA	
CC[C@](N)(CCC(=O)O)C(=O)O	2568245	QFYBYZLHPIALCZ-ZETCQYMHSA-N	175.184	0.043	0	50	ACAA	in-vitro
C[C@@H](N)c1ccon1	4299073	UDFNSNRUEHXXNW-SCSAIBSYSA-N	112.132	0.694	0	50	ACAA	in-vitro
CC(C)(O)C1CCNCC1	4344063	IIXYTWTZMGUQPT-UHFFFAOYSA-N	143.230	0.757	0	50	ACAA	in-vitro
NCCCC[C@@H](CN)CCCN	5113187	HMJBXEZHJUYJQY-SECBINFHSA-N	173.304	0.429	0	50	ACAA	in-vitro
Nc1cnns1	5439122	PVGHNTXQMCYYGF-UHFFFAOYSA-N	101.134	0.120	0	50	ACAA	
CNCc1ncccc1F	12370204	CRJRGUJNAQPYJG-UHFFFAOYSA-N	140.161	0.940	0	50	ACAA	
CCOC(=O)C1=C(C)NN[C@@H](C)C1	44124120	QLYPIJORDPJRFY-LURJTMIESA-N	184.239	0.710	0	50	ACAA	
CC[C@@](C)(N)C(=O)OC	54967485	LYSVZYUJIMIKEB-ZCFIWIBFSA-N	131.175	0.287	0	50	ACAA	in-vitro
CN(C)CCN(C)[C@H]1CCCNC1	71738601	DDSOEYFRYOZCKF-JTQLQIEISA-N	185.315	0.232	0	50	ACAA	
COC(=O)[C@H](N)c1ccncc1	83963063	MUTQTHFYLLEJCS-SSDOTTSWSA-N	166.180	0.254	0	50	ACAA	in-vitro
COC1(OC)CC(N)C1	238360316	HAJXGHDIJFLEPV-UHFFFAOYSA-N	131.175	0.097	0	50	ACAA	in-vitro
O[C@@H]1CCN(CC[C@H]2CCCCN2)C1	247963488	GLDOVZMBTYZZBC-GHMZBOCLSA-N	198.310	0.585	0	50	ACAA	
CO[C@H](C[C@@H](N)C(=O)O)C1CC1	334163767	DEJURHSAAQWQTN-RNFRBKRXSA-N	173.212	0.213	0	50	ACAA	
C[C@@H]1C[C@H]1CNC1=NCCCCN1	521396934	JBMRYBPAUPYHEH-BDAKNGLRSA-N	181.283	0.971	0	50	ACAA	
C[C@@H](CN(C)C)OCC(=O)O	713922504	CSDYDYXIJKXMMV-LURJTMIESA-N	161.201	0.038	0	50	ACAA	
C[C@H](CN)[C@@H](F)C(=O)O	1772718234	ZDIYIUYHQGBXKC-QWWZWVQMSA-N	135.138	0.004	0	50	ACAA	
COC(=O)C=CC=C=O	1857524292	SLYOWZGCTUQFHZ-UHFFFAOYSA-N	126.111	0.103	0	50	ACAA	
CN(N)c1ccc(Cl)nn1	152907	RPBZJGTXXMJLGI-UHFFFAOYSA-N	158.592	0.440	0	50	ACAA	
OCCC1CC1	1769407	LUNMJRJMSXZSLC-UHFFFAOYSA-N	86.134	0.779	0	50	ACAA	
Nc1nc(Cl)cc(=O)[nH]1	3860164	VBWACOJLJYUFKJ-UHFFFAOYSA-N	145.549	0.006	0	50	ACAA	
COP(=O)(O)OC	3957811	KKUKTXOBAWVSHC-UHFFFAOYSA-N	126.048	0.380	0	50	ACAA	in-man
Cc1cc(C)[n+]2ncsc2n1	4424021	MUVUBBPGOQRJEI-UHFFFAOYSA-N	166.229	0.894	0	50	ACAA	
CC(=O)NCCC1CCNCC1	4722426	HEMNPHJPHULGLQ-UHFFFAOYSA-N	170.256	0.512	0	50	ACAA	in-vitro
O=c1[nH]nc(-c2ccccc2)[nH]1	18182337	FFSXNTGAFSVILG-UHFFFAOYSA-N	161.164	0.765	0	50	ACAA	in-vitro
c1csc([C@H]2CNCCN2)c1	19772827	BFVCDPJJFUPNAQ-SSDOTTSWSA-N	168.265	0.982	0	50	ACAA	in-vitro
C1CCN(CCCN2CCNCC2)C1	20270249	JAXVYOQQRAMPQD-UHFFFAOYSA-N	197.326	0.378	0	50	ACAA	in-vitro
CNC[C@H]1CCOC1	22562002	ZUGRRINNTXSWBR-ZCFIWIBFSA-N	115.176	0.242	0	50	ACAA	in-vitro
CCOC(=O)c1ccn2nccc2n1	44832087	HYUFVJBUUUVJOG-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	
O=C(O)C1=CCCC2(C1)OCCO2	82214846	ONQZTWDWBRFVAW-UHFFFAOYSA-N	184.191	0.924	0	50	ACAA	
O=C1NC(=O)[C@@H]2CCC[C@@H]12	100038417	QCWDCTDYSDJKTP-RFZPGFLSSA-N	139.154	0.059	0	50	ACAA	
Cc1cc(N)c(CO)cn1	104554454	IWTJVIPTAWMMDD-UHFFFAOYSA-N	138.170	0.465	0	50	ACAA	
CC1(C)COC(=O)[C@H]1OCC(=O)O	145290729	GAISKQQHAXZMEC-ZCFIWIBFSA-N	188.179	0.039	0	50	ACAA	
C=CC(=O)N[C@]1(C)CCO[C@H]1C	235399278	FABWJFRUOAONDW-IONNQARKSA-N	169.224	0.856	0	50	ACAA	
CCN(C)C1CC(O)C1	306568271	IYRMEJZPLSEPBC-UHFFFAOYSA-N	129.203	0.461	0	50	ACAA	
OC[C@]12CCNC[C@H]1C2(F)F	307387748	FCBIOWUGSABRIA-PHDIDXHHSA-N	163.167	0.224	0	50	ACAA	
C=CC(=O)N(C)[C@H]1CCCOC1	402228830	TYHLFLBJCWSQBF-QMMMGPOBSA-N	169.224	0.810	0	50	ACAA	
CC(C)[C@H]1CNC(=O)[C@@H](C(=O)O)C1	521400551	LKPCHHHGMFJZLO-RQJHMYQMSA-N	185.223	0.479	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2CN[C@H]1C2	575432126	DKSNSVVXHYJPHG-SRQIZXRXSA-N	141.170	0.069	0	50	ACAA	
CCOC(=O)c1oc(O)nc1C	642882201	ANPDWHONXRRAQU-UHFFFAOYSA-N	171.152	0.865	0	50	ACAA	
CN1CC[C@@](O)([C@H](N)C2CCC2)C1	958528793	VJDDISPOJNVRRR-ZJUUUORDSA-N	184.283	0.180	0	50	ACAA	
CCC[C@H](N)C1(O)CCOCC1	958528829	WBZUEGFWPNIVMQ-QMMMGPOBSA-N	173.256	0.655	0	50	ACAA	
C[C@@]12C=CS(=O)(=O)N1CCC2	1535404840	KLRNTAITUALSFC-SSDOTTSWSA-N	173.237	0.698	0	50	ACAA	
N[C@H]1C[C@@H](Cn2ccnc2)C1	1535644619	JRMWEBHEMFJASH-OCAPTIKFSA-N	151.213	0.620	0	50	ACAA	
Cn1cc(N)c(Cn2cccn2)n1	1857782976	GRWGGGAFMBPRJF-UHFFFAOYSA-N	177.211	0.247	0	50	ACAA	
NC(=O)NC1CCCC1	393614	CBEYJGNJOCTQGW-UHFFFAOYSA-N	128.175	0.597	0	50	ACAA	in-vitro
CCOC(=O)Cn1cccn1	402258	SEHJVNBWAGPXSM-UHFFFAOYSA-N	154.169	0.446	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@H](C(=O)O)N1	712025	IHLDCUQUFBWSJU-PHDIDXHHSA-N	143.186	0.602	0	50	ACAA	biogenic,in-vitro
O=C1C=CC(=O)N1C1CC1	1439008	BJALBKKIIRSGQN-UHFFFAOYSA-N	137.138	0.074	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@H]1CO	2511728	XIRUXUKRGUFEKC-ZETCQYMHSA-N	187.239	0.988	0	50	ACAA	in-vitro
NC[C@H](O)c1ccccc1F	2554002	MFGOFGRYDNHJTA-QMMMGPOBSA-N	155.172	0.818	0	50	ACAA	in-vitro
O=C(NCCO)NC1CCCCC1	3047985	MJBAEQKACQBEMK-UHFFFAOYSA-N	186.255	0.611	0	50	ACAA	
CC(=O)CC(C)=O	4720638	YRKCREAYFQTBPV-UHFFFAOYSA-N	100.117	0.555	0	50	ACAA	endogenous,in-man
CS(=O)(=O)N1CCCC1	5515256	GMQPIGJXSZAXSJ-UHFFFAOYSA-N	149.215	0.042	0	50	ACAA	in-vitro
CCc1cc(C(=O)O)n[nH]1	6658378	WCQYJWRMYFJLRQ-UHFFFAOYSA-N	140.142	0.670	0	50	ACAA	in-vitro
CCC(=O)N1CCC[C@@H](C(=O)O)C1	11891183	OHZLEWCRNCMLGD-SSDOTTSWSA-N	185.223	0.720	0	50	ACAA	in-vitro
O=Cc1cnsc1	20443581	UNRYEXYOMXENNP-UHFFFAOYSA-N	113.141	0.956	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1C[C@@H]1CO	21984003	AOQBVPPEXCRXAW-PHDIDXHHSA-N	144.170	0.178	0	50	ACAA	biogenic,in-vitro
COC(=O)[C@@H]1CSC(C)(C)N1	31938957	AMHPVDWIPMNOSV-YFKPBYRVSA-N	175.253	0.601	0	50	ACAA	
NC(=O)COc1ccccc1F	32942929	WYJGZBWQDAMARI-UHFFFAOYSA-N	169.155	0.690	0	50	ACAA	
CC(=O)Nc1ncc(C(=O)O)s1	38538047	SJYFSVDACNOHOD-UHFFFAOYSA-N	186.192	0.800	0	50	ACAA	in-vitro
CSCCN1CCNCC1	43500637	UGZMAGZLJLYEAN-UHFFFAOYSA-N	160.286	0.255	0	50	ACAA	
CN(C)c1nc(Br)n[nH]1	49584916	OWKPLCCVKXABQF-UHFFFAOYSA-N	191.032	0.633	0	50	ACAA	in-vitro
Cc1c(N)c(N2CCCC2)nn1C	49584976	UYAWOPHBKBNBLF-UHFFFAOYSA-N	180.255	0.911	0	50	ACAA	
C[C@@H](CO)[C@@H]1CCO1	149844886	LUGYGYBPXWUCRA-WDSKDSINSA-N	116.160	0.404	0	50	ACAA	
CNC(=O)NCCc1csc(C)n1	213418209	HXORLMJKSRYYBL-UHFFFAOYSA-N	199.279	0.923	0	50	ACAA	
O=c1nccc(C(F)F)[nH]1	219191763	OFRAPWNZYMPKPZ-UHFFFAOYSA-N	146.096	0.708	0	50	ACAA	
CN(C)[C@H]1C[C@H](N)C1	238300512	JNMHKIHUTNBSJN-OLQVQODUSA-N	114.192	0.038	0	50	ACAA	
NC(=O)[C@@H]1Cc2cc(N)ccc2O1	238545311	PXYPWAFEEBKSRJ-QMMMGPOBSA-N	178.191	0.058	0	50	ACAA	
Cc1cc2cnn(C)c2nc1C(=O)O	257838538	LILNKGBYQKXNFR-UHFFFAOYSA-N	191.190	0.975	0	50	ACAA	
Cn1ccnc1[C@@H]1C[C@@H](N)CCO1	299805191	BZFBHNLGVKEULM-YUMQZZPRSA-N	181.239	0.599	0	50	ACAA	
CCC[C@@H](N)[C@@]1(O)CCN(C)C1	958528691	SBZFDUYVZPSYGI-RKDXNWHRSA-N	172.272	0.180	0	50	ACAA	
C=CC(=O)N(C)[C@@H]1CCOC[C@H]1OC	1335287094	JFFUJIDVZYYLLT-RKDXNWHRSA-N	199.250	0.435	0	50	ACAA	
O=C(O)C(F)(F)CCn1cccn1	1535640448	KTXHULIPTSDDKQ-UHFFFAOYSA-N	190.149	0.993	0	50	ACAA	
O=C(O)[C@]1(Cl)CC12CCNCC2	1775956541	MAPNZNPJMVVAGC-MRVPVSSYSA-N	189.642	0.822	0	50	ACAA	
CC[C@@H]1COCc2nnc(COC)n21	2100477683	HEPBXAQWLNDEIQ-SSDOTTSWSA-N	197.238	0.906	0	50	ACAA	
Cc1cc(O)n[nH]1	1471020	WGVHNCAJPFIFCR-UHFFFAOYSA-N	98.105	0.424	0	50	ACAA	in-vitro
c1ccn2ncnc2c1	1657314	DACWQSNZECJJGG-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	in-vitro
NOCCOc1ccccc1	1673093	HWKGEDJHAMSGKI-UHFFFAOYSA-N	153.181	0.956	0	50	ACAA	in-vitro
CC1(C)SCN[C@@H]1C(=O)O	5105765	PMQQFSDIECYOQV-SCSAIBSYSA-N	161.226	0.512	0	50	ACAA	in-vitro
CC(C)C(=O)N1CCC(CN)CC1	12381843	PQGOVIYWZKKVET-UHFFFAOYSA-N	184.283	0.840	0	50	ACAA	in-vitro
CCOC(=O)C[C@H](C)N(C)C	13347108	JKSXUJFHXQYFMR-ZETCQYMHSA-N	159.229	0.890	0	50	ACAA	in-vitro
COC(=O)c1ccc(O)c(C(=O)O)c1	14443334	LIQLYTSJSBMCAH-UHFFFAOYSA-N	196.158	0.877	0	50	ACAA	
CCOC(=O)CCCOC	14444668	UVDARLMCNXCOGS-UHFFFAOYSA-N	146.186	0.976	0	50	ACAA	
O=c1[nH]ncc(O)c1Cl	17062760	IGMBVYZMSAQEDJ-UHFFFAOYSA-N	146.533	0.129	0	50	ACAA	
CNC(=O)c1ccc(CO)cc1	21953317	RPAPJUGRVPQRJK-UHFFFAOYSA-N	165.192	0.539	0	50	ACAA	in-vitro
CCN(CC)S(=O)(=O)NC(C)C	62093841	BMPLKMYSNOSSGG-UHFFFAOYSA-N	194.300	0.571	0	50	ACAA	
Cc1ccnc(C(=N)N)c1	71186669	JNGHVHPSJHSBSD-UHFFFAOYSA-N	135.170	0.674	0	50	ACAA	in-vitro
CO[C@H]1CC[C@@H](N)CC1	100154451	SDMXLAZIFYYECU-LJGSYFOKSA-N	129.203	0.903	0	50	ACAA	
COC(=O)c1cnc(CCN)s1	118825055	GALBSLMDGDUFLK-UHFFFAOYSA-N	186.236	0.431	0	50	ACAA	
O=C1OC[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]12	205438854	KIAQKKYOUVIGII-XZBKPIIZSA-N	152.149	0.113	0	50	ACAA	
c1cncc(Nc2nnc[nH]2)c1	225807495	ZCVNKNHYNSXSIK-UHFFFAOYSA-N	161.168	0.943	0	50	ACAA	in-vitro
CC1(C)CCCN[C@H]1C(N)=O	232961827	ISHKACXPZYUODD-LURJTMIESA-N	156.229	0.250	0	50	ACAA	
CCN1C[C@@H](C)NC[C@H]1C	238855114	QNTATFFRXJXEKI-HTQZYQBOSA-N	142.246	0.689	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](O)c2nccn21	238855247	QYVWIEFTVUCTOJ-NTSWFWBYSA-N	138.170	0.881	0	50	ACAA	in-vitro
C=CC(=O)N[C@H]1CCN2CCC[C@H]2C1	250524955	OPZVBKMZBVSPTA-UWVGGRQHSA-N	194.278	0.915	0	50	ACAA	
COC(=O)C[C@H]1CNC[C@H](C)C1	306587573	VAAAHZNZNFHBKO-SFYZADRCSA-N	171.240	0.795	0	50	ACAA	
CN1C(=O)OC[C@H]2CNC[C@@]21C	407947239	SHMXROIFTRKJON-SVRRBLITSA-N	170.212	0.047	0	50	ACAA	
COc1ccc(COCC(=O)O)cn1	536948708	NIUFOTRXJNMUQB-UHFFFAOYSA-N	197.190	0.691	0	50	ACAA	
C[C@H](C(=O)N1CC=CC1)n1cncn1	910006054	SJALLTVYWVJIJN-MRVPVSSYSA-N	192.222	0.238	0	50	ACAA	
C1CNC[C@]2(C1)OC[C@H]1C[C@H]12	1554770609	KZNRQQWLHVHJSK-HLTSFMKQSA-N	153.225	0.775	0	50	ACAA	
Cc1ccccc1C(=O)NCC(N)=O	395811	FYGDRFCJOTYIQM-UHFFFAOYSA-N	192.218	0.210	0	50	ACAA	
O=C1CS(=O)(=O)c2ccccc21	1507311	LXCYNALXWGQUIK-UHFFFAOYSA-N	182.200	0.657	0	50	ACAA	in-vitro
O=S1CCCC1	1692442	ISXOBTBCNRIIQO-UHFFFAOYSA-N	104.174	0.529	0	50	ACAA	in-vitro,metabolite
CC(=O)[C@@H](C)CC(=O)O	2044242	NFIWUVRBASXMGK-BYPYZUCNSA-N	130.143	0.686	0	50	ACAA	in-vitro
C[C@H]1CCC[C@@H](C(=O)O)N1	2139141	IHLDCUQUFBWSJU-WDSKDSINSA-N	143.186	0.602	0	50	ACAA	in-vitro
O=C(O)c1ccc(-n2cncn2)nc1	2567120	NJFDCMZQICBBGU-UHFFFAOYSA-N	190.162	0.361	0	50	ACAA	biogenic,in-vitro
C[C@H]1CN(CCO)C[C@@H](C)O1	12341582	VAFPVCCEXLHAGE-OCAPTIKFSA-N	159.229	0.088	0	50	ACAA	in-vitro
O=P(O)(O)Oc1ccc(O)cc1	13540060	ISNQQCBTEWYZTH-UHFFFAOYSA-N	190.091	0.864	0	50	ACAA	
C[C@]1(CO)CCCNC1	19090718	DMGCHHGYZKQCNX-ZETCQYMHSA-N	129.203	0.368	0	50	ACAA	in-vitro
Fc1ncc[nH]1	32231223	LNFZAUNJFRYZLE-UHFFFAOYSA-N	86.069	0.549	0	50	ACAA	in-vitro
Cn1cccc1C(=O)C(=O)O	33414631	QFNZDWKDZWPYCB-UHFFFAOYSA-N	153.137	0.292	0	50	ACAA	in-vitro
CNC1CCN(C(=O)C2CC2)CC1	37469221	VDMRFUNONTXBEY-UHFFFAOYSA-N	182.267	0.607	0	50	ACAA	
CN[C@H](CN1CC[C@H](O)C1)C(C)C	38536687	OGYNUMDQAFUTND-VHSXEESVSA-N	186.299	0.297	0	50	ACAA	in-vitro
NC(=O)c1ncc(Cl)cc1N	40448148	VETRZHKCZGBNNS-UHFFFAOYSA-N	171.587	0.416	0	50	ACAA	in-vitro
COC(=O)c1cnc2c(c1)NC(=O)C2	44712938	OQXGJLKIVZGRCO-UHFFFAOYSA-N	192.174	0.363	0	50	ACAA	in-vitro
COC(=O)[C@H]1[C@H]2CC[C@H]2[C@H]1C(=O)OC	45027733	IRWZCJORYRHNJA-KVFPUHGPSA-N	198.218	0.605	0	50	ACAA	
OCc1ccnc2c1OCCO2	66054396	OSGBHXFASGUEFJ-UHFFFAOYSA-N	167.164	0.345	0	50	ACAA	in-vitro
CN1CCC(n2cc(N)cn2)CC1	66351593	XSXZKGLWPRJOMM-UHFFFAOYSA-N	180.255	0.732	0	50	ACAA	in-vitro
CCOC(=O)c1cc(CN)[nH]n1	166116246	IRPRCWIFFVOAGF-UHFFFAOYSA-N	169.184	0.045	0	50	ACAA	
CNCc1nncs1	200770555	FKYFLIVMEDRJHA-UHFFFAOYSA-N	129.188	0.258	0	50	ACAA	
FC(F)C[C@H]1COCCN1	225428699	SLBJBODOVHXGPG-YFKPBYRVSA-N	151.156	0.630	0	50	ACAA	in-vitro
NC(=O)[C@@]1(c2ccccc2)CCNC1	299805279	GXJDPGHGDUCWQC-NSHDSACASA-N	190.246	0.403	0	50	ACAA	
C[C@H](O)[C@H](C)NC(=O)c1cccnc1	306751158	NDZCGPCPBNYHFF-YUMQZZPRSA-N	194.234	0.581	0	50	ACAA	
OB1OCc2cc(OC(F)F)ccc21	393603057	FOASSDYAENILFX-UHFFFAOYSA-N	199.949	0.506	0	50	ACAA	
COc1ccc([C@@H](CN)CO)cc1O	498041264	HPSUXIIQUSIQOO-QMMMGPOBSA-N	197.234	0.435	0	50	ACAA	
Cn1cncc1C1=CCNCC1	521400099	AQFOTFWJCKOKIF-UHFFFAOYSA-N	163.224	0.797	0	50	ACAA	
COc1c(CN)occc1=O	1857783874	FSYSXIPBXWRIKP-UHFFFAOYSA-N	155.153	0.107	0	50	ACAA	
COc1cc([C@H](O)CO)ccc1O	56459	FBWPWWWZWKPJFL-MRVPVSSYSA-N	184.191	0.427	0	50	ACAA	endogenous,in-man
Cn1cccc1C=O	130187	OUKQTRFCDKSEPL-UHFFFAOYSA-N	109.128	0.838	0	50	ACAA	endogenous,in-man
O=Cc1ccncc1	157163	BGUWFUQJCDRPTL-UHFFFAOYSA-N	107.112	0.894	0	50	ACAA	
CC(=O)CCOC(C)=O	1719223	NWCYECXHIYEBJE-UHFFFAOYSA-N	130.143	0.529	0	50	ACAA	in-vitro
OCCNCCc1ccncc1	2573759	TYOVBYMKRWIZOV-UHFFFAOYSA-N	166.224	0.206	0	50	ACAA	in-vitro
CCOCc1nnc(N)s1	4851847	MPGVDSYZFPJWIQ-UHFFFAOYSA-N	159.214	0.657	0	50	ACAA	in-vitro
CN(C)C[C@H]1CCCNC1	12481213	QOVQVKFKBHWTAA-QMMMGPOBSA-N	142.246	0.548	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)c1ccccc1	16189890	BHFLUDRTVIDDOR-QMMMGPOBSA-N	165.192	0.859	0	50	ACAA	biogenic,in-vitro
c1cc([C@H]2CCCN2)[nH]n1	19686272	MHSGZEFYVKSBLF-ZCFIWIBFSA-N	137.186	0.834	0	50	ACAA	in-vitro
Nc1ccnc(Cl)c1N	20028387	PWOIYBVEDIFBEO-UHFFFAOYSA-N	143.577	0.899	0	50	ACAA	in-vitro
Cc1ncn(C)c1N	39122782	GHXKHKWEVUKGHR-UHFFFAOYSA-N	111.148	0.311	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CNCC[C@@H]1C	39941192	OGSFGBNZYUWVFP-NKWVEPMBSA-N	157.213	0.405	0	50	ACAA	in-vitro
COC(=O)c1cc2c([nH]1)CNCC2	212855401	IQFBNXJTWHAKNB-UHFFFAOYSA-N	180.207	0.447	0	50	ACAA	
COC(=O)c1cnn2ccncc12	226134644	WYJOSLTYQGWJBW-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	
CN1C[C@H](C(=O)O)[C@@H](C(F)(F)F)C1	238850460	BSUNKTIHEYAQOW-WHFBIAKZSA-N	197.156	0.811	0	50	ACAA	
COC(=O)[C@@H](NC(C)=O)C1CC1	263619763	WBBPHIOLURWCSE-ZETCQYMHSA-N	171.196	0.074	0	50	ACAA	
NS(=O)(=O)CC[C@H]1CCCOC1	1535541528	MMJURONFNYIBFZ-SSDOTTSWSA-N	193.268	0.092	0	50	ACAA	
CCn1nccc1CNC	34156	IPBXAQNEXLMXRW-UHFFFAOYSA-N	139.202	0.622	0	50	ACAA	in-vitro
N=C(N)c1cccc(N)c1	154559	VWDSNVUXQDDXBN-UHFFFAOYSA-N	135.170	0.553	0	50	ACAA	in-vitro
CCOC(=O)C1CC1	388469	LDDOSDVZPSGLFZ-UHFFFAOYSA-N	114.144	0.960	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(O)nn1	402093	PNZFPPKCYNMOSA-UHFFFAOYSA-N	168.152	0.359	0	50	ACAA	in-vitro
C=COC(C)=O	1586656	XTXRWKRVRITETP-UHFFFAOYSA-N	86.090	0.693	0	50	ACAA	endogenous,in-man
c1cc2nc[nH]c2cn1	1605047	UBOOKRVGOBKDMM-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	
CCOC(=O)[C@H](CC)CO	1757872	TWLWLMUHNWWUTE-ZCFIWIBFSA-N	146.186	0.568	0	50	ACAA	
COc1cccc(OC[C@H](O)CN)c1	2454803	YRBCPIXBSABXLB-MRVPVSSYSA-N	197.234	0.394	0	50	ACAA	in-vitro
O=CC(=O)C(F)(F)F	2598062	CNQOORHYEKAWRC-UHFFFAOYSA-N	126.033	0.317	0	50	ACAA	in-vitro
N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O	6096603	LDSJMFGYNFIFRK-RKDXNWHRSA-N	195.218	0.002	0	50	ACAA	
CCOC(=O)c1ccc(C(=O)O)cn1	12336451	WCLCDQBGCADVSY-UHFFFAOYSA-N	195.174	0.957	0	50	ACAA	in-vitro
CCOC(=O)c1cn2c(n1)CNCC2	12370495	YTYJZXFCWYHVPG-UHFFFAOYSA-N	195.222	0.163	0	50	ACAA	in-vitro
CC[C@H](C)N1C[C@H](C(N)=O)CC1=O	12404672	LEKCWODOYZKEOP-NKWVEPMBSA-N	184.239	0.119	0	50	ACAA	in-vitro
O=C1N[C@@H]2C=CC=C[C@H]12	45069901	RGFCTBBZQIBNAV-NTSWFWBYSA-N	121.139	0.227	0	50	ACAA	
CN1CCc2cc(N)cnc2C1	142446933	OXZWBYUGWKXVOG-UHFFFAOYSA-N	163.224	0.652	0	50	ACAA	
C=CC(=O)N(CCO)CC(F)F	231314757	DSCIFQIGCRFJSY-UHFFFAOYSA-N	179.166	0.258	0	50	ACAA	
NCC12CC(CO)(C1)C2	238615553	XCFSSRLREKGGNO-UHFFFAOYSA-N	127.187	0.108	0	50	ACAA	
COCCNC1CC(C(=O)O)C1	259196482	INUPQDCDROECPV-UHFFFAOYSA-N	173.212	0.086	0	50	ACAA	
CCNC(=O)[C@@H]1CCNCC1(F)F	306676435	VZXKMQHXQAVUTK-LURJTMIESA-N	192.209	0.367	0	50	ACAA	
COc1cc2ccnn2c(N)n1	584904560	VVQCQKZRUBNNAD-UHFFFAOYSA-N	164.168	0.320	0	50	ACAA	
COC(=O)[C@@H]1C(F)(F)C12CC(N)C2	1857783027	KCKYEHYDKIWOAH-DGLNKRQFSA-N	191.177	0.532	0	50	ACAA	
CC1(CO)COC(C)(C)OC1	1632232	MBENEXSAQJBPKP-UHFFFAOYSA-N	160.213	0.768	0	50	ACAA	in-vitro
N[C@@H](CC(=O)O)Cc1cccnc1	2385870	OODABKPTGCZGHL-MRVPVSSYSA-N	180.207	0.426	0	50	ACAA	
COC(=O)[C@H](C)OC	2517075	VABBJJOSOCPYIT-BYPYZUCNSA-N	118.132	0.194	0	50	ACAA	
NC[C@H](O)c1ccc2c(c1)OCO2	4240049	NFDJYUZZSPJWLV-ZETCQYMHSA-N	181.191	0.407	0	50	ACAA	in-vitro
COc1ccc([C@@H](N)CO)c(OC)c1	6658309	XNLFQEYMRQGUGF-VIFPVBQESA-N	197.234	0.696	0	50	ACAA	in-vitro
CC1CCN(CC(=O)NC2CC2)CC1	6698967	IIGAHPUAKXYQRJ-UHFFFAOYSA-N	196.294	0.997	0	50	ACAA	
CCCN1CC[C@H](CO)C1	11892468	RJAJCQKKDKQAEN-QMMMGPOBSA-N	143.230	0.711	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@H](CCO)N1	15781543	RLVLWHOXXDDCNY-HTQZYQBOSA-N	143.230	0.899	0	50	ACAA	
O=C(O)/C=C1\NC(=O)c2ccccc21	19300240	ARKVNXFSFQIASB-YVMONPNESA-N	189.170	0.856	0	50	ACAA	
Cc1cc2[nH]cc(C(=O)O)c(=O)n2n1	29865942	SFJGLPBGKDVSDB-UHFFFAOYSA-N	193.162	0.029	0	50	ACAA	
COC(=O)[C@@H]1CCCN1C	32167019	WBXUFOSSZLFNPQ-LURJTMIESA-N	143.186	0.254	0	50	ACAA	in-vitro
CC[C@H]1CCC(=O)N1	39477963	QMXPTUUFGSTIKK-YFKPBYRVSA-N	113.160	0.675	0	50	ACAA	in-vitro
O[C@H]1C=C[C@@H]2CC[C@H]21	43761642	CHVHTNKNFDHNOJ-XVMARJQXSA-N	110.156	0.943	0	50	ACAA	
NCc1cn2ccnc2cn1	91690708	ZMAQDTCKEBKJBO-UHFFFAOYSA-N	148.169	0.188	0	50	ACAA	in-vitro
NCC1CC(C(=O)O)C1	95743001	INKSBOBJGZMVTL-UHFFFAOYSA-N	129.159	0.056	0	50	ACAA	in-vitro
CCC[C@@H]1C(=O)Nc2ccnn2C1=O	158754000	XLMPFNYIBXCDRI-ZCFIWIBFSA-N	193.206	0.892	0	50	ACAA	
COC(=O)c1ccc(N[N+](=O)[O-])nc1	221287325	BJBFURUSYCTTOD-UHFFFAOYSA-N	197.150	0.472	0	50	ACAA	
NCCN1CCC2(CCC2)C1	238583537	IFXTVYZBURHYDA-UHFFFAOYSA-N	154.257	0.821	0	50	ACAA	
N[C@@H]1CCCn2nc(C(=O)O)cc21	675050592	BSPOWRZGODBTPH-RXMQYKEDSA-N	181.195	0.375	0	50	ACAA	
CCCCN1C[C@H]2CNC[C@@]2(CO)C1	1772709150	HCHOTBAURIMFML-MNOVXSKESA-N	198.310	0.300	0	50	ACAA	
O=C1N[C@H]2C(C(F)(F)F)=C[C@@H]12	1857785548	WQWRIRVYMMRDQW-VVJJHMBFSA-N	163.098	0.603	0	50	ACAA	
Cc1cc(C)nc(NCCC(=O)O)n1	151936	OVOOMKQEFDAYTF-UHFFFAOYSA-N	195.222	0.980	0	50	ACAA	
COC(=O)c1cccc(OC(N)=O)c1	298534	OLAROKCBKVJCHU-UHFFFAOYSA-N	195.174	0.931	0	50	ACAA	
NCc1n[nH]c(=O)c2ccccc12	329849	BCORFYODLSYUNB-UHFFFAOYSA-N	175.191	0.382	0	50	ACAA	in-vitro
CN(Cc1ccccc1)C[C@H](O)CO	405285	HGPHYOVGIFFHJB-NSHDSACASA-N	195.262	0.472	0	50	ACAA	in-vitro
CC(C)=CCO	897129	ASUAYTHWZCLXAN-UHFFFAOYSA-N	86.134	0.945	0	50	ACAA	endogenous,in-man
COC(=O)Cc1cccnn1	1435978	GAGFGBBDBCPGQY-UHFFFAOYSA-N	152.153	0.192	0	50	ACAA	in-vitro
Cc1ccnnc1	1603717	AIKUBOPKWKZULG-UHFFFAOYSA-N	94.117	0.785	0	50	ACAA	in-vitro
CC(=O)c1ccc(S(N)(=O)=O)cc1	1995304	CSATVXJBGFVJES-UHFFFAOYSA-N	199.231	0.537	0	50	ACAA	in-vitro
COC[C@H]1CCCCN1	4234839	IBPHVNKZLOQXAX-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@@H](C(=O)O)C1	4801871	LNGJOYPCXLOTKL-SYDPRGILSA-N	158.153	0.572	0	50	ACAA	in-vitro
NC(=O)CC[C@@H]1CCCNC1	19090704	FVGJUODBCPPKLO-ZETCQYMHSA-N	156.229	0.252	0	50	ACAA	in-vitro
C[C@@H](N)C(=O)NC(C)(C)C	19474140	GFAYBPQOURTWMC-RXMQYKEDSA-N	144.218	0.248	0	50	ACAA	in-vitro
COCc1nc2nc(C)cc(O)n2n1	20153860	AKAMLKWCGWYYMY-UHFFFAOYSA-N	194.194	0.285	0	50	ACAA	
Brc1cnc2ncnn2c1	20281956	VEPBELSFCORKNT-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	in-vitro
NC(=O)/C=C\C(=O)Nc1ccccc1	33246352	ODGJJMUVZXDCFG-SREVYHEPSA-N	190.202	0.667	0	50	ACAA	
CCSCC[C@H](NC=O)C(=O)O	34285988	XARCKCMBMDYFMK-LURJTMIESA-N	191.252	0.329	0	50	ACAA	in-vitro
NC1CCC(N2CCOCC2)CC1	36532633	USUNCAQFNNEGBQ-UHFFFAOYSA-N	184.283	0.589	0	50	ACAA	
CC(=O)c1c(O)cc(C)oc1=O	100017211	PKLPQOJFHFGVBS-UHFFFAOYSA-N	168.148	0.856	0	50	ACAA	endogenous,in-man
COCC(C)(C)N1CCNCC1	115201137	GXIKUKNOGCVDIN-UHFFFAOYSA-N	172.272	0.317	0	50	ACAA	in-vitro
C[C@@H]1CC[C@H](CN)NC1	144051911	IYYBNLPPLIPEOM-RNFRBKRXSA-N	128.219	0.333	0	50	ACAA	
C[C@@H]1NC(=O)[C@H](C)[C@@H]1C	147703926	SOPHRCJZGNBNCM-JKUQZMGJSA-N	127.187	0.777	0	50	ACAA	
Cc1nccn1CCC(=O)O	169313976	UVICIJVLATWAES-UHFFFAOYSA-N	154.169	0.666	0	50	ACAA	in-vitro
O=C(O)[C@@H]1OC[C@@H]2CCC[C@@H]21	225501604	GLKJJVOXLBAMEL-LYFYHCNISA-N	156.181	0.886	0	50	ACAA	
O=C1COc2cc(C(=O)O)ncc2N1	238636618	HOPAREZOLZJNEZ-UHFFFAOYSA-N	194.146	0.111	0	50	ACAA	
COC(=O)[C@]1(CN)CC1(C)C	261011045	WGNGDRZKYVFUOJ-MRVPVSSYSA-N	157.213	0.534	0	50	ACAA	
NC[C@@H]1OC(=O)CC12CCC2	675053590	OUSBPYXSXBTWAX-LURJTMIESA-N	155.197	0.431	0	50	ACAA	
C1=CC[C@@]2(CCNC2)OC1	1772717500	HVCMUYGWUUMBSR-QMMMGPOBSA-N	139.198	0.695	0	50	ACAA	
C1C[C@@H]2CN=C(NC3CC3)N2C1	1776003865	JARLSZKXAPVYCO-MRVPVSSYSA-N	165.240	0.572	0	50	ACAA	
COC(=O)c1ncc(C(=O)O)s1	1857784233	VZIXKVIMAKPFCG-UHFFFAOYSA-N	187.176	0.628	0	50	ACAA	
O=C(O)[C@H](O)Cc1ccccc1	388090	VOXXWSYKYCBWHO-MRVPVSSYSA-N	166.176	0.675	0	50	ACAA	endogenous,in-man
CO[C@H]1CCCC[C@@H]1O	403380	DCQQZLGQRIVCNH-BQBZGAKWSA-N	130.187	0.936	0	50	ACAA	
CC[C@@H](C(C)=O)C(=O)OC	4284016	YXLVLOWNJCOOAU-LURJTMIESA-N	144.170	0.775	0	50	ACAA	
Cc1ccc(S(N)(=O)=O)nc1	6088313	HXURYNQXMBRJLU-UHFFFAOYSA-N	172.209	0.037	0	50	ACAA	in-vitro
N[C@H]1c2ccccc2CC[C@@H]1O	6535949	NBUGQUVHXNWCTQ-UWVGGRQHSA-N	163.220	0.994	0	50	ACAA	in-vitro
c1ccc(CN2CCCNCC2)nc1	22926527	ZXINKXGHIZTUQX-UHFFFAOYSA-N	191.278	0.877	0	50	ACAA	
CNC(=O)c1cnc(N)s1	58084633	HFTJNNFMHMUUBI-UHFFFAOYSA-N	157.198	0.085	0	50	ACAA	
N[C@@H]1CCCC2(C1)OCCO2	62152616	FHIZBPVFWFMMBG-SSDOTTSWSA-N	157.213	0.631	0	50	ACAA	in-vitro
OCCCc1cnc2[nH]ncc2c1	66054453	KYOFTGPWORJBNR-UHFFFAOYSA-N	177.207	0.883	0	50	ACAA	in-vitro
COC(=O)c1cc2n(n1)CCC[C@H]2O	96516233	UMGQLMLIZFPWRH-MRVPVSSYSA-N	196.206	0.497	0	50	ACAA	
CC1=CC2=NC[C@H](O)CN2C=C1	100612857	XQLHYHNIRQARDR-QMMMGPOBSA-N	164.208	0.535	0	50	ACAA	biogenic
CCOC(=O)[C@@H]1C[C@@H](F)CN1	140262495	YRDIYVDGPRPFPX-RITPCOANSA-N	161.176	0.250	0	50	ACAA	
COc1cc(N)sn1	211663942	HTZGCRHBQRDUEI-UHFFFAOYSA-N	130.172	0.734	0	50	ACAA	
COC(OC)c1ncn[nH]1	219777133	KCJAPIYDKXODHB-UHFFFAOYSA-N	143.146	0.096	0	50	ACAA	in-vitro
CCc1cncnc1N1CCNCC1	238325443	MHVMKYWJWNXDLP-UHFFFAOYSA-N	192.266	0.449	0	50	ACAA	
C=CC(=O)N1CCO[C@@](C)(COC)C1	952884908	QTPMHEYFKDEKJQ-SNVBAGLBSA-N	199.250	0.436	0	50	ACAA	
Cc1nnc(N)nc1C	154796	UIKGLXJNZXSPGV-UHFFFAOYSA-N	124.147	0.071	0	50	ACAA	in-vitro
CO[C@@H]1CC[C@@H](OC)O1	388576	GFISDBXSWQMOND-WDSKDSINSA-N	132.159	0.742	0	50	ACAA	in-vitro
CC(=O)N(C)C(C)=O	409896	ZNQFZPCFVNOXJQ-UHFFFAOYSA-N	115.132	0.011	0	50	ACAA	
Cc1nonc1CC(=O)O	801648	KTQDLOCXIKPNTI-UHFFFAOYSA-N	142.114	0.005	0	50	ACAA	in-vitro
CCn1cc(C=O)cn1	4255822	UMSDESWKSPAALM-UHFFFAOYSA-N	124.143	0.716	0	50	ACAA	in-vitro
CCCC[C@H](C(=O)O)[C@@H](O)C(=O)O	4764169	MQVBPERQKIUJRM-NTSWFWBYSA-N	190.195	0.323	0	50	ACAA	
CCNc1ncc(C=O)cn1	8730902	FFFRZFQWAMMSTB-UHFFFAOYSA-N	151.169	0.721	0	50	ACAA	in-vitro
CNC1CN(C(=O)OC(C)(C)C)C1	16697110	CHRBSEYIEDTNSC-UHFFFAOYSA-N	186.255	0.825	0	50	ACAA	in-vitro
NNCc1ccccc1	19166973	NHOWLEZFTHYCTP-UHFFFAOYSA-N	122.171	0.650	0	50	ACAA	in-vitro
COc1ccc2c(c1OC)C(=O)NC2	21987562	BOICGDOLOXVQPU-UHFFFAOYSA-N	193.202	0.947	0	50	ACAA	in-vitro
CCOC(=O)C[C@@H]1CCNC1	34548373	MNTGUDCHRPBCJG-ZETCQYMHSA-N	157.213	0.549	0	50	ACAA	
Clc1ccnc(N2CCNCC2)n1	38540404	MQSYDNGEAVHZAN-UHFFFAOYSA-N	198.657	0.540	0	50	ACAA	
CC1(C)CC(=O)[C@H](O)C1	39242540	YIZXMQAADXVDOO-RXMQYKEDSA-N	128.171	0.736	0	50	ACAA	
Nc1ncnc(NCc2ccco2)n1	66324440	WWAKIQZEDXQUQS-UHFFFAOYSA-N	191.194	0.659	0	50	ACAA	
CC1(O)CSC1	84327052	LJUDUAPODPCRRJ-UHFFFAOYSA-N	104.174	0.484	0	50	ACAA	in-vitro
CCCCNN	88604383	XKLVLDXNZDIDKQ-UHFFFAOYSA-N	88.154	0.250	0	50	ACAA	in-vitro
COC(=O)C1(OC)CC1	116265398	VFQKPHKWEQBAJJ-UHFFFAOYSA-N	130.143	0.338	0	50	ACAA	
Cc1cc([N+](=O)[O-])cc[n+]1O	138958440	DDMWOMHRFCEALQ-UHFFFAOYSA-N	155.133	0.428	0	50	ACAA	
COC(=O)C[C@H]1CCCNC1=O	139069461	ORIIOKDDSNXUNT-ZCFIWIBFSA-N	171.196	0.076	0	50	ACAA	
Cn1nc(Br)nc1C=O	168476299	DLOWXROOEKFUBH-UHFFFAOYSA-N	190.000	0.390	0	50	ACAA	in-vitro
CN[C@H](CN)C(F)(F)F	219178149	VOOQIKFCWOYENH-GSVOUGTGSA-N	142.124	0.095	0	50	ACAA	
O=C(O)[C@@]1(F)CNC[C@@H]1C1CC1	575535087	RDDUUZWOOPFMOO-HTRCEHHLSA-N	173.187	0.409	0	50	ACAA	
O=C(O)C[C@H]1CNCC12CC2	575598536	LBDBIYGVDROOGZ-LURJTMIESA-N	155.197	0.461	0	50	ACAA	
C=CC(=O)N1CC[C@H](C)C[C@H]1C(N)=O	1875366614	SZUJFSYYXJETGZ-YUMQZZPRSA-N	196.250	0.285	0	50	ACAA	
CSCCS(=O)(=O)O	1529790	FGMRHOCVEPGURB-UHFFFAOYSA-N	156.228	0.237	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@H]2C[C@@H]1CC[C@@H]2O	3120707	FSQSHXLJRFYYMV-OSMVPFSASA-N	170.208	0.868	0	50	ACAA	
CCOC(=O)/C=C\n1ccnc1N	4532427	OYLAJRXWDLYQRI-HYXAFXHYSA-N	181.195	0.499	0	50	ACAA	
CC(C)O[C@@H](C)C(=O)O	12137162	MWDCBSZUHUONCE-YFKPBYRVSA-N	132.159	0.885	0	50	ACAA	in-vitro
O=C1NC(=O)[C@H]2CC=CC[C@H]12	12362995	CIFFBTOJCKSRJY-WDSKDSINSA-N	151.165	0.225	0	50	ACAA	endogenous,in-man
COC(OC)c1cc[nH]n1	12505530	ZAZJHNVEFWBJFV-UHFFFAOYSA-N	142.158	0.701	0	50	ACAA	in-vitro
CCCNC(N)=S	18191765	UHGKYJXJYJWDAM-UHFFFAOYSA-N	118.205	0.230	0	50	ACAA	in-vitro
CC(C)(C)CN1CCNCC1	19801357	QRHQUUUKPRHWRO-UHFFFAOYSA-N	156.273	0.938	0	50	ACAA	in-vitro
CC(C)(O)c1ncc(O)cn1	91305793	DAQNWAZKLBDTFO-UHFFFAOYSA-N	154.169	0.410	0	50	ACAA	in-vitro
OC[C@H]1CCNCC1(F)F	95743397	RDYYKMKTYDTFNJ-RXMQYKEDSA-N	151.156	0.224	0	50	ACAA	in-vitro
COC(=O)c1ccc(CN)c(N)c1	142124405	GASCKTFGJNNFTO-UHFFFAOYSA-N	180.207	0.514	0	50	ACAA	
O=C(O)C[C@@H]1CCNCC1(F)F	214196272	IXQAJCDYAJQNSL-YFKPBYRVSA-N	179.166	0.706	0	50	ACAA	
CCOC(=O)c1nnn2ccccc12	238286321	VRLIDWIOFRTKSK-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	
O=C(O)C1(n2cnnn2)CCCC1	1615002124	JTHXWOMOPZNELU-UHFFFAOYSA-N	182.183	0.027	0	50	ACAA	
Cc1cc(=O)cc(C)n1NC(N)=S	54990	UGGRHBLEBYFEBU-UHFFFAOYSA-N	197.263	0.252	0	50	ACAA	
C[C@@H](O)/C=C/c1cccc[n+]1C	161855	RIOHGMTWCGKJAR-XCODYQFDSA-N	164.228	0.905	0	50	ACAA	
OC(O)C(Cl)(Cl)Cl	3872049	RNFNDJAIBTYOQL-UHFFFAOYSA-N	165.403	0.667	0	50	ACAA	world
OC[C@@H]1CNc2ccccc2O1	4271730	HDDDVYQKGVCTRM-ZETCQYMHSA-N	165.192	0.852	0	50	ACAA	in-vitro
O=C(O)c1cc2c([nH]c1=O)CCC2	4384482	GOBCNYSBQFAPOI-UHFFFAOYSA-N	179.175	0.562	0	50	ACAA	biogenic,in-vitro
COCC(C)(C)N	5440083	CMZQPQQRGBOLHN-UHFFFAOYSA-N	103.165	0.370	0	50	ACAA	in-vitro
CC(=O)C1CCNCC1	6661048	STNLQJRBZHAGSO-UHFFFAOYSA-N	127.187	0.575	0	50	ACAA	in-vitro
CN(C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	12416754	JBWVPLWWGVPADG-YUMQZZPRSA-N	196.250	0.638	0	50	ACAA	
CC[C@@H](N)c1ccnn1C	19091499	NTGFKUWZGUGTFA-ZCFIWIBFSA-N	139.202	0.830	0	50	ACAA	in-vitro
CC(=O)[C@@H]1NCCS1	33605536	UCCSPJPIAZEQQQ-RXMQYKEDSA-N	131.200	0.238	0	50	ACAA	
C1CN[C@H]([C@H]2CCCN2)C1	34249661	NQHVTVSAFRAXPA-OCAPTIKFSA-N	140.230	0.490	0	50	ACAA	in-vitro
COc1cc(CO)on1	39167994	DIIVXOUBNHJXED-UHFFFAOYSA-N	129.115	0.176	0	50	ACAA	in-vitro
CN1C(=O)[C@@H]2CC=CC[C@H]21	45069917	WIDKLMUZSPAVEX-RNFRBKRXSA-N	137.182	0.793	0	50	ACAA	
NC1CC2(COC2)C1	84302442	OUFBLTGDJDQVTA-UHFFFAOYSA-N	113.160	0.124	0	50	ACAA	in-vitro
CN[C@H]1CC[C@@H](N)CC1	117034508	OBLKGLNRMMXCFW-LJGSYFOKSA-N	128.219	0.476	0	50	ACAA	
CCOC(=O)[C@H]1CCCN1C#N	168189627	BVHFLNCWVOGCNV-SSDOTTSWSA-N	168.196	0.495	0	50	ACAA	
OCC1([C@H]2CCCCN2)CC1	215125633	WSVVKIRPBISXPU-MRVPVSSYSA-N	155.241	0.901	0	50	ACAA	
CN1CCCn2cnc(CO)c2C1	238306695	LAMCXBADLMSIKW-UHFFFAOYSA-N	181.239	0.211	0	50	ACAA	
COc1cccc2c1CN(N)C2	521400858	RFKJFNZDNRWWIP-UHFFFAOYSA-N	164.208	0.885	0	50	ACAA	
Cc1cc(C[C@@H]2COC[C@@H]2N)on1	616567944	ZTOGKNKUDLFMJE-APPZFPTMSA-N	182.223	0.499	0	50	ACAA	
O=C(O)c1cncc(O)c1	332673	ATTDCVLRGFEHEO-UHFFFAOYSA-N	139.110	0.485	0	50	ACAA	in-vitro
CC[C@@H](C)C(N)=O	399786	XUXJHBAJZQREDB-SCSAIBSYSA-N	101.149	0.518	0	50	ACAA	in-vitro
CCc1n(O)c(C)c(C)[n+]1[O-]	405046	AOZAMXFPZKSBOL-UHFFFAOYSA-N	156.185	0.538	0	50	ACAA	
CCn1cc(O)cn1	2537613	RWONCMDCEBQRLV-UHFFFAOYSA-N	112.132	0.609	0	50	ACAA	in-vitro
CC[C@@](C)(O)C(=O)O	2547723	MBIQENSCDNJOIY-RXMQYKEDSA-N	118.132	0.232	0	50	ACAA	endogenous,in-man
COc1ncccc1CN	19254823	ITKBAOSPYUIRMP-UHFFFAOYSA-N	138.170	0.549	0	50	ACAA	in-vitro
OC[C@H]1Cc2ccccc2CN1	19802513	ZSKDXMLMMQFHGW-SNVBAGLBSA-N	163.220	0.693	0	50	ACAA	in-vivo
CN1CCCN(CCC(=O)O)CC1	23093899	BPEROZOGSOPVNQ-UHFFFAOYSA-N	186.255	0.099	0	50	ACAA	in-vitro
Oc1n[nH]c2cnccc12	25924169	OZMFSEBVEVMFJE-UHFFFAOYSA-N	135.126	0.664	0	50	ACAA	
COC(=O)[C@@H]1CCc2[nH]cnc2C1	34385179	MJLAMGHGLJXZLT-ZCFIWIBFSA-N	180.207	0.688	0	50	ACAA	
Cc1cn(C)nc1N	35655696	GZJVUJXNJCCGEC-UHFFFAOYSA-N	111.148	0.311	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)N1CCN(C)CC1	35751283	UVRQDRPFLZWCCS-MRVPVSSYSA-N	186.255	0.097	0	50	ACAA	
CCN1CCCC[C@H]1CO	42383681	QDCVURQLJNIQBY-QMMMGPOBSA-N	143.230	0.853	0	50	ACAA	in-vitro
O=C(O)c1cc(N2CCOCC2)no1	107251124	APMXDZYKRLONAO-UHFFFAOYSA-N	198.178	0.209	0	50	ACAA	
COC(=O)Cc1ccc(N)c(O)c1	118896023	LZGUTYHAHOXRTO-UHFFFAOYSA-N	181.191	0.690	0	50	ACAA	
C[C@@H]1C[C@@H](C)[C@@H](C(=O)O)O1	170619044	ITNAUSJWXSLGGE-PBXRRBTRSA-N	144.170	0.885	0	50	ACAA	in-vitro
O=C(Nc1ccccc1)C1=NCCN1	170621765	JPQFELKQTIWCDL-UHFFFAOYSA-N	189.218	0.627	0	50	ACAA	
Cn1cc([C@H](N)C2(CO)CCC2)cn1	241409002	NDTCLHJOLSPMTE-VIFPVBQESA-N	195.266	0.583	0	50	ACAA	
O=C1CC[C@H]([C@@H]2CCCO2)N1	258455026	GMDADVUCDQBYEZ-RQJHMYQMSA-N	155.197	0.444	0	50	ACAA	
C[C@@H]1NC(=O)[C@@H](C)[C@H]1C	299805534	SOPHRCJZGNBNCM-SRQIZXRXSA-N	127.187	0.777	0	50	ACAA	
C[C@@H]1Cc2n[nH]cc2C[C@H]1N	757137402	KISKRMOAJAELRC-IYSWYEEDSA-N	151.213	0.472	0	50	ACAA	
CC[C@H](N)C1(O)CCOCC1	958528095	JKTVHAYDOBPIAJ-ZETCQYMHSA-N	159.229	0.265	0	50	ACAA	
N[C@H]1C[C@@H](Cn2cncn2)C1	1535646157	HSBDIERXOJWHKI-KNVOCYPGSA-N	152.201	0.015	0	50	ACAA	
COC(=O)[C@@]1(CN)C[C@@H]1C(F)(F)F	1772716861	BZNGDHYQKFFZFN-UJURSFKZSA-N	197.156	0.687	0	50	ACAA	
Nc1nc(C(=O)N2CCCCC2)n[nH]1	39741	GBFIDLMZPKAFSI-UHFFFAOYSA-N	195.226	0.013	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CCNCC1	152447	CWXPZXBSDSIRCS-UHFFFAOYSA-N	186.255	0.827	0	50	ACAA	in-vitro
O=C(O)c1ncccc1O	157108	BRARRAHGNDUELT-UHFFFAOYSA-N	139.110	0.485	0	50	ACAA	endogenous,in-man
CCOC(=O)c1ccc(C)[n+](C)c1	453411	YWTCVUVPMCATMO-UHFFFAOYSA-N	180.227	0.996	0	50	ACAA	
NCCCCN1CCOCC1	1664890	DUYYFMPMGYATPO-UHFFFAOYSA-N	158.245	0.058	0	50	ACAA	
C[C@@H]1CCCS1(=O)=O	4582866	PPDFQRAASCRJAH-RXMQYKEDSA-N	134.200	0.584	0	50	ACAA	
Cc1nn(CCN)c(C)c1C	4992782	LZVMGQKKGYOOEM-UHFFFAOYSA-N	153.229	0.767	0	50	ACAA	in-vitro
NC(=S)c1ccc(C(N)=S)o1	6498430	BAQDCFXUSBFKDB-UHFFFAOYSA-N	186.261	0.548	0	50	ACAA	
NC(=S)C1CCNCC1	19089007	LXOBYAWHAIZPPU-UHFFFAOYSA-N	144.243	0.272	0	50	ACAA	in-vitro
SC1=NCN(C2CC2)CN1	20375849	CKMUHFZLJVNCRJ-UHFFFAOYSA-N	157.242	0.255	0	50	ACAA	
O=C1COC[C@H](c2ccccc2)N1	38251347	GXDVCRCMLDJGAS-SECBINFHSA-N	177.203	0.874	0	50	ACAA	in-vitro
Cc1nc(C)c(CO)o1	39017110	BFWHIILNKOBBPE-UHFFFAOYSA-N	127.143	0.784	0	50	ACAA	in-vitro
NCc1cc[nH]c1	71495166	YECAHBRVIMAHCI-UHFFFAOYSA-N	96.133	0.473	0	50	ACAA	
CNC(C)(C)C[C@@H](C)O	71773003	AGKLIXYBSDVGRD-ZCFIWIBFSA-N	131.219	0.755	0	50	ACAA	
Nc1nc(F)ccc1F	72230946	HMRIDZSIODFQSH-UHFFFAOYSA-N	130.097	0.942	0	50	ACAA	in-vitro
COC(=O)c1cc(C)c(N)cn1	95629973	UBFHIKCAHDQBAC-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)COCCO	96503362	GIDDJWYPWOFCCS-UHFFFAOYSA-N	176.212	0.337	0	50	ACAA	in-vitro
O=C(O)c1cncn1-c1ccccn1	96919296	ZGIMCHRETPQPNW-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
O[C@@H]1C[C@@H]2CC[C@H](C1)N2	100007259	YYMCYJLIYNNOMK-ZMONIFLSSA-N	127.187	0.262	0	50	ACAA	in-vitro
CS[C@@H](C)CNS(C)(=O)=O	159254392	GSOULJAWWMJNRR-YFKPBYRVSA-N	183.298	0.287	0	50	ACAA	
CN[C@@H]1CCCCN(C)C1=O	198016205	WJNPOPAPCCXDLU-SSDOTTSWSA-N	156.229	0.217	0	50	ACAA	in-vitro
NC(=O)c1cnc(Cl)c(F)c1	238636741	DIPJZNCLJUHHJO-UHFFFAOYSA-N	174.562	0.973	0	50	ACAA	in-vitro
C=CC(=O)N1C[C@@H](O)CC[C@H]1C	306766692	BQQNBFMLXFBHLR-SFYZADRCSA-N	169.224	0.544	0	50	ACAA	
c1cc(CNC2=NCCCCN2)n[nH]1	606266362	AYFOGFQVCPWSFX-UHFFFAOYSA-N	193.254	0.239	0	50	ACAA	
CN[C@H]1CC[C@@H]1OC	642857055	GUISHBOZPLPCMJ-WDSKDSINSA-N	115.176	0.383	0	50	ACAA	
CC(C)C(=O)Nc1ncc(C(=O)O)o1	725256569	VGNVZYDJXGEILJ-UHFFFAOYSA-N	198.178	0.967	0	50	ACAA	
CC(C)[C@@H](N)C1(O)CCN(C)CC1	958528009	LZATXKGEJLTEMP-SECBINFHSA-N	186.299	0.426	0	50	ACAA	
C=CC(=O)N1CCc2cnn(C)c2C1	2325884899	SDKGDQKDCZNJLU-UHFFFAOYSA-N	191.234	0.491	0	50	ACAA	
C[C@@H](C(=O)O)C(C)(C)C(=O)O	1578781	KJDGGLOKWHMBOX-BYPYZUCNSA-N	160.169	0.818	0	50	ACAA	
CCOC(=O)[C@@H]1CCC(=O)C1	1706205	VGJWAMLZUUGEQY-ZCFIWIBFSA-N	156.181	0.919	0	50	ACAA	in-vitro
C[C@H](c1ccccc1)N1C[C@H]1C(N)=O	2541507	PUPRTGJZBLTWDQ-KMDCHFIWSA-N	190.246	0.917	0	50	ACAA	
Cc1nnc(S)o1	5825346	ZVGKPQCCKGLQPB-UHFFFAOYSA-N	116.145	0.667	0	50	ACAA	in-vitro
CN1[C@H]2CC[C@@H]1CC(=O)C2	12359923	QQXLDOJGLXJCSE-KNVOCYPGSA-N	139.198	0.812	0	50	ACAA	biogenic,in-vivo
COc1cc(O)ccc1N	13346714	SXJQUUPSLJTKKT-UHFFFAOYSA-N	139.154	0.983	0	50	ACAA	in-vitro
NCc1ccccc1CO	20216402	FTFHSGKASINZBY-UHFFFAOYSA-N	137.182	0.638	0	50	ACAA	in-vitro
N[C@H](CO)Cc1ccccc1F	20268024	IPENTXMCVYZOPC-QMMMGPOBSA-N	169.199	0.688	0	50	ACAA	in-vitro
C[C@@H](N)c1ncccn1	20441616	GVPDKCZQAZOFJX-RXMQYKEDSA-N	123.159	0.496	0	50	ACAA	
O=C(O)[C@H](O)c1ccoc1	22204561	PYJAFSHQNRCHNR-RXMQYKEDSA-N	142.110	0.398	0	50	ACAA	
O=Cc1ccc(C(=O)O)nc1	35569842	HBNWKIVJXHRLQM-UHFFFAOYSA-N	151.121	0.592	0	50	ACAA	
COc1cccc([C@H](N)CO)c1	36949535	HAHLSZOSVFWLMM-SECBINFHSA-N	167.208	0.687	0	50	ACAA	in-vitro
CCn1nccc1C(=O)OC	39057746	JNPIKIIETKZOLK-UHFFFAOYSA-N	154.169	0.690	0	50	ACAA	in-vitro
O=C(O)[C@H]1COc2cscc2O1	71773510	CAHFWFCOAPQXBC-SCSAIBSYSA-N	186.188	0.973	0	50	ACAA	
O=C1CC(C(F)(F)F)=NN1	100023932	PMTWALQJNWEDLH-UHFFFAOYSA-N	152.075	0.425	0	50	ACAA	in-vitro
O[C@H]1CC[C@@H](O)CC1	100026202	VKONPUDBRVKQLM-IZLXSQMJSA-N	116.160	0.282	0	50	ACAA	in-vitro
C1=C[C@H]2C[C@@H](C1)CN2	199871948	BQOARAXGNTWXKP-RQJHMYQMSA-N	109.172	0.924	0	50	ACAA	
C[C@@H]1CCC(=O)CN1	209768224	VCUFRSQXYNMHHX-RXMQYKEDSA-N	113.160	0.327	0	50	ACAA	
Cc1[nH]nc2nccc(N)c12	214951727	UCSUDPSCNVEATK-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	
O[C@H]1CCCC[C@@H]1N[C@H]1CCOC1	226234407	ZWHFXKUAIRYQRY-GUBZILKMSA-N	185.267	0.668	0	50	ACAA	
CC1(C)[C@H]2CC[C@@]1([C@H]1CO1)C(=O)[C@@H]2O	257355950	DVAYPMQEZWPCRW-PRKAOEEVSA-N	196.246	0.751	0	50	ACAA	
O=C(O)c1c[nH]nc1[C@H]1CCCNC1	306802188	ABEROPGYRSMYSF-LURJTMIESA-N	195.222	0.575	0	50	ACAA	
COc1cnc(C(C)(C)N)nc1O	307263326	VBWDOBAKQFVTSG-UHFFFAOYSA-N	183.211	0.385	0	50	ACAA	
NCCCc1nc(C(F)F)no1	669371912	FEBLULPGXBGNSO-UHFFFAOYSA-N	177.154	0.899	0	50	ACAA	
CN[C@H]1CC[S@](=N)(=O)C1	685944161	UEENHLAKPNXRPW-CDUCUWFYSA-N	148.231	0.025	0	50	ACAA	
C=CC(=O)N[C@@H]1COC[C@@H]1C1CC1	885392525	GMEDPFQUVRCEMB-RKDXNWHRSA-N	181.235	0.714	0	50	ACAA	
COC(=O)[C@@]12CC[C@@](CN)(C1)OC2	1772716208	YKFBYFMKPRSXKA-IUCAKERBSA-N	185.223	0.057	0	50	ACAA	
O=C1N[C@@H]2C[C@@H]2[C@@H]2C[C@H]12	1775955235	JLZANEGAGSGWTF-BGPJRJDNSA-N	123.155	0.141	0	50	ACAA	
CC1(C)N[C@H](C(=O)O)CS1	39541	OCQICQZUUHJWGZ-BYPYZUCNSA-N	161.226	0.512	0	50	ACAA	in-vivo
O=C(O)C(=O)c1ccc(O)cc1	1529704	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	166.132	0.660	0	50	ACAA	in-vitro
C=CC(=O)NCCCCCC(=O)O	1565130	SAQWCPXBLNGTCC-UHFFFAOYSA-N	185.223	0.934	0	50	ACAA	in-vitro
CCOCCC(=O)O	1586414	JRXXEXVXTFEBIY-UHFFFAOYSA-N	118.132	0.498	0	50	ACAA	in-vitro
CN1C(=O)Cc2ccccc2C1=O	1601222	JNMUQWIITYQZSA-UHFFFAOYSA-N	175.187	0.841	0	50	ACAA	in-vitro
NC(=S)Nc1ccccn1	5594482	SLUHLANJIVXTRQ-UHFFFAOYSA-N	153.210	0.737	0	50	ACAA	
O[C@@H]1CC[C@@H]2CNC[C@@H]2C1	18504305	DPOLLBMYIRHSRA-GJMOJQLCSA-N	141.214	0.367	0	50	ACAA	in-vitro
CCC(CC)NN	19385882	IVZSDKPIHPABBM-UHFFFAOYSA-N	102.181	0.638	0	50	ACAA	in-vitro
CCNCC(=O)NC1CCCC1	19817292	JKZUHCSEBIOZDV-UHFFFAOYSA-N	170.256	0.655	0	50	ACAA	
O=Cc1cc(O)c2c(c1)OCO2	21984745	WRORPNYJRVGCGT-UHFFFAOYSA-N	166.132	0.933	0	50	ACAA	
Cn1ncc2c1CNCC2	26056903	MHVQVYBLIGHWMX-UHFFFAOYSA-N	137.186	0.066	0	50	ACAA	in-vitro
CN1CCCC[C@@H]1CN	32445550	PPUMJZMVFCLQBI-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
CNc1ccc(C(=O)OC)nn1	37462068	XSRDAYFPDQXUBX-UHFFFAOYSA-N	167.168	0.305	0	50	ACAA	in-vitro
CCOC(=O)c1c[nH]c(=O)o1	40456633	YUSJWUKJHXGPQN-UHFFFAOYSA-N	157.125	0.145	0	50	ACAA	in-vitro
CCOC(=O)[C@H](C)CNC1CC1	43612412	GQPJTQFHFDIHDF-SSDOTTSWSA-N	171.240	0.938	0	50	ACAA	in-vitro
NC[C@H]1CCC[C@H](O)C1	70038097	WFTIZANRIDXCBN-BQBZGAKWSA-N	129.203	0.496	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2CC[C@@]1(C(=O)O)C2	100994081	KYQRDNYMKKJUTH-HCVRKRLWSA-N	184.191	0.962	0	50	ACAA	
COCCc1cnc(N)s1	125640351	WFSNWBMGZZZXMZ-UHFFFAOYSA-N	158.226	0.914	0	50	ACAA	
CS(=O)(=O)c1ccc(C=O)o1	141200368	KATWEGNKOJBEPF-UHFFFAOYSA-N	174.177	0.496	0	50	ACAA	in-vitro
O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(C(=O)O)[C@H]1[C@H]3[C@@H]42	238853562	KBMWEJWOWMZMMD-WOSUBYHZSA-N	190.198	0.398	0	50	ACAA	in-vitro
N[C@@H]1[C@H]2CCO[C@H]2C12CCC2	238857024	XTRAFRAABTWAQF-BWZBUEFSSA-N	153.225	0.903	0	50	ACAA	in-vitro
COC(=O)c1cc(O)cnc1C	261493883	LHJQQWDOTOZEQY-UHFFFAOYSA-N	167.164	0.882	0	50	ACAA	
O[C@@]1(CF)CCCCNC1	261508239	QSMYDBXQIWBHLI-SSDOTTSWSA-N	147.193	0.461	0	50	ACAA	
C=CC(=O)N(C)[C@H](C)C[S@@](C)=O	307946264	JMSVCBBKNHZCQE-JMCQJSRRSA-N	189.280	0.398	0	50	ACAA	
COC(=O)c1c(O)cc(O)cc1O	394662	AQDIJIAUYXOCGX-UHFFFAOYSA-N	184.147	0.590	0	50	ACAA	endogenous,in-man
CC(C)C[C@H]1NC(=O)[C@H](C)NC1=O	402833	DBJPZCJQDRPOME-NKWVEPMBSA-N	184.239	0.036	0	50	ACAA	biogenic,in-vitro
O=Cc1cc[nH]c(=O)c1	4202749	IDDXMCNSHNXTRS-UHFFFAOYSA-N	123.111	0.187	0	50	ACAA	in-vitro
COC(=O)c1c[nH]cn1	8101003	DVLGIQNHKLWSRU-UHFFFAOYSA-N	126.115	0.196	0	50	ACAA	in-vitro
CNC(=O)Cc1csc(N)n1	11920138	IAAODOJFVLUMHE-UHFFFAOYSA-N	171.225	0.014	0	50	ACAA	
NC(=O)CC[C@H]1CCCNC1	19090707	FVGJUODBCPPKLO-SSDOTTSWSA-N	156.229	0.252	0	50	ACAA	in-vitro
CCOC(=O)/C=C/n1ccnc1N	19899183	OYLAJRXWDLYQRI-HWKANZROSA-N	181.195	0.499	0	50	ACAA	
O=C(O)[C@H]1[C@@H]2CC[C@H]1CN2	23933630	SULXPXJOORYEFJ-HCWXCVPCSA-N	141.170	0.069	0	50	ACAA	
COCOC[C@@H](C)CO	36466117	NKOJWXXPFRSMNV-LURJTMIESA-N	134.175	0.235	0	50	ACAA	
CC(=O)N1CCCC(=O)C1	38540231	RWHGRWSDPVNGMH-UHFFFAOYSA-N	141.170	0.198	0	50	ACAA	in-vitro
Cn1nc(C(F)(F)F)nc1N	39283779	YHZGCMQWEKYCGW-UHFFFAOYSA-N	166.106	0.416	0	50	ACAA	in-vitro
CCSCCNC	42407954	NVDUCCRVKSUGCB-UHFFFAOYSA-N	119.233	0.959	0	50	ACAA	
C[C@H]1CC(=O)C[C@@H](C)S1(=O)=O	45027586	CDMBIRSYFONEKJ-OLQVQODUSA-N	176.237	0.541	0	50	ACAA	
Cc1nc(Cl)c[nH]c1=O	49582211	RPSYCJIAXZWJQS-UHFFFAOYSA-N	144.561	0.732	0	50	ACAA	
CCOC(=O)[C@H]1C[C@H]2CC[C@H]1N2	101328661	PZYIEJIXPMWKPS-GJMOJQLCSA-N	169.224	0.690	0	50	ACAA	in-vitro
O=C1[C@H]2C3C4C5C3[C@@H]1C1C2[C@@H]4C(=O)[C@H]51	104299170	QXTOLEPKQCKAIJ-MTBDQVSUSA-N	186.210	0.368	0	50	ACAA	
NS(=O)(=O)c1ccc2ocnc2c1	144193219	STSNSSOVMRWZGZ-UHFFFAOYSA-N	198.203	0.475	0	50	ACAA	
CC1(C)CNc2nc(O)cc(=O)n2C1	170592853	JNWHPZFZZTUMPZ-UHFFFAOYSA-N	195.222	0.401	0	50	ACAA	
O=C(O)[C@@H]1CNCC12CC2	209843094	TWXWMEGIVQLEOG-YFKPBYRVSA-N	141.170	0.071	0	50	ACAA	
N[C@@H]1CCC[C@H](CO)CC1	215024160	XAFJXJQBPYHUDY-JGVFFNPUSA-N	143.230	0.886	0	50	ACAA	
COCC1(N)CC(F)(F)C1	219208941	PLNMVHVSCUHFGB-UHFFFAOYSA-N	151.156	0.759	0	50	ACAA	
CC(C)[C@H]1OC[C@@H]1N	221550851	XLWOTGBMPXQMNS-NTSWFWBYSA-N	115.176	0.369	0	50	ACAA	
O=C1CC2(CCC2)[C@@H](C(=O)O)CN1	716270110	SCCKXDGLPPPUJF-ZCFIWIBFSA-N	183.207	0.377	0	50	ACAA	
C=CC(=O)N[C@@H]1CCn2ccnc2C1	863970192	DFQOALWMKHQCHW-MRVPVSSYSA-N	191.234	0.500	0	50	ACAA	
Nc1ccncc1F	330815	UFIKBUVVVGSMGW-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	in-vitro
CC(=O)CC(=O)NCc1ccco1	564097	ODBQQAWOWBZWAB-UHFFFAOYSA-N	181.191	0.875	0	50	ACAA	in-vitro
O=S(=O)(O)c1ccccc1O	1757854	IULJSGIJJZZUMF-UHFFFAOYSA-N	174.177	0.639	0	50	ACAA	in-man
Cc1nnc(SCCN)s1	2538793	DUIDUDBKDBJDFG-UHFFFAOYSA-N	175.282	0.897	0	50	ACAA	
CN(C)c1cc(C(=O)O)ccn1	4384418	ONNSLUVHHJGCMH-UHFFFAOYSA-N	166.180	0.846	0	50	ACAA	in-vitro
CCCCc1n[nH]c(N)n1	8730740	IVUWQVCPSXVWIM-UHFFFAOYSA-N	140.190	0.730	0	50	ACAA	in-vitro
CC(C)(C)c1[nH]oc(=O)c1CCN	12404862	WJRYPJXBXGOFPD-UHFFFAOYSA-N	184.239	0.767	0	50	ACAA	
Clc1cncc(N2CCOCC2)n1	15021637	AVZHUCQUCHGNJF-UHFFFAOYSA-N	199.641	0.967	0	50	ACAA	in-vitro
Nc1ncc2c(n1)CCC2	18531251	WTCJRQDRMMTPHC-UHFFFAOYSA-N	135.170	0.548	0	50	ACAA	in-vitro
Oc1ccc2ncnc-2[nH]1	18544389	KTIHRQBDCJLDQX-UHFFFAOYSA-N	135.126	0.615	0	50	ACAA	
CCO[C@@H](C)C(=O)O	19483795	XBHQOMRKOUANQQ-BYPYZUCNSA-N	118.132	0.496	0	50	ACAA	in-vitro
NCC1(c2ccccc2)COC1	39136066	TVBXQZRCYHWTSD-UHFFFAOYSA-N	163.220	0.913	0	50	ACAA	in-vitro
O[C@@H]1[C@H]2C=C[C@H]1[C@@H]1[C@H](O)C=C[C@H]21	104282198	FKBOWALOYJKNSP-SWKORFGHSA-N	164.204	0.326	0	50	ACAA	
COCCOC[C@H](O)C(F)(F)F	113540521	WHGRCXWCCKKSAT-YFKPBYRVSA-N	188.145	0.573	0	50	ACAA	
CC(C)[C@@H](N)C1(O)CCC1	115349727	GYJTUKPIEHUTNK-SSDOTTSWSA-N	143.230	0.885	0	50	ACAA	
Cc1nc2c([nH]1)CN(C)CC2	115361279	YBTUXCHNVVZSSQ-UHFFFAOYSA-N	151.213	0.706	0	50	ACAA	
CNC(=O)c1cncc(Cl)n1	147629820	BDSWTSYJWGTGCW-UHFFFAOYSA-N	171.587	0.490	0	50	ACAA	
O=C(O)[C@]1(Cl)C[C@H]2CC[C@H]1O2	196824930	QTYNZHNFXNOPIJ-XAHCXIQSSA-N	176.599	1.000	0	50	ACAA	
COc1ccc(F)nc1N	307022617	FEQNJPNWAOVOHT-UHFFFAOYSA-N	142.133	0.812	0	50	ACAA	
COC(=O)C1=CCOC1(C)C	521398929	CPSPBOVDLCRBKP-UHFFFAOYSA-N	156.181	0.895	0	50	ACAA	
CC1(C(=O)N2CCC(=O)N2)CC1	675069823	KUHWXYYQQWKQEH-UHFFFAOYSA-N	168.196	0.050	0	50	ACAA	
N[C@H](C1CC1)C1(O)CCSCC1	958528263	LVPLUDPCEBYGQQ-MRVPVSSYSA-N	187.308	0.982	0	50	ACAA	
COc1ccc(F)c([S@](=O)O)n1	1535370267	NAJLBKUFEFLYHO-UHFFFAOYSA-N	191.183	0.810	0	50	ACAA	
O=C(O)Cn1nc2ccccc2n1	53107	DQVKBZMURLITOU-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	in-vitro
CCCN1CCNC1=S	399046	CASCDJLRHJZLLR-UHFFFAOYSA-N	144.243	0.587	0	50	ACAA	
CC[C@H](C)[C@H](O)C(=O)O	402951	RILPIWOPNGRASR-WHFBIAKZSA-N	132.159	0.478	0	50	ACAA	in-vitro
Cc1ccc(S(=O)(=O)O)cc1N	1586313	DTNODBHGOLWROS-UHFFFAOYSA-N	187.220	0.824	0	50	ACAA	
NC[C@@H](O)c1ccc2c(c1)OCO2	1593016	NFDJYUZZSPJWLV-SSDOTTSWSA-N	181.191	0.407	0	50	ACAA	in-vitro
O=Cc1ccc(C(=O)O)cc1O	1767839	FDDHFCWYCKQKGY-UHFFFAOYSA-N	166.132	0.903	0	50	ACAA	in-vitro
O=C(NCCCO)C(F)(F)F	2379684	LOTWHTFZRDJSCL-UHFFFAOYSA-N	171.118	0.047	0	50	ACAA	
O=CNCn1nnc2ccccc21	2504688	AUDGAMZNNDGYAX-UHFFFAOYSA-N	176.179	0.135	0	50	ACAA	in-vitro
COCC(C)=O	2534745	CUZLJOLBIRPEFB-UHFFFAOYSA-N	88.106	0.222	0	50	ACAA	in-vitro
O=Cc1cc(O)cc(O)c1	2566024	HAQLHRYUDBKTJG-UHFFFAOYSA-N	138.122	0.910	0	50	ACAA	biogenic,in-vitro
NCCCOC[C@@H]1CCCO1	4218300	ZHIAVIDSLPGDOZ-QMMMGPOBSA-N	159.229	0.531	0	50	ACAA	in-vitro
COC(=O)[C@H](CN)c1ccccc1	4312856	WSDDSIXJNPGPSI-SECBINFHSA-N	179.219	0.902	0	50	ACAA	in-vitro
c1cnn2ccnc2c1	5117297	VTVRXITWWZGKHV-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	in-vitro
CNCc1cn[nH]c1C	20357700	TYHVEYPFKAWYRG-UHFFFAOYSA-N	125.175	0.438	0	50	ACAA	
NC1=N[C@H]2CC[C@H](N)C[C@H]2S1	39937016	OACNYGDBHTZQDS-HCWXCVPCSA-N	171.269	0.296	0	50	ACAA	
OCc1cnc(C2CC2)nc1	39957342	YGYDEBZXQQCKNG-UHFFFAOYSA-N	150.181	0.846	0	50	ACAA	in-vitro
Nc1cccc(CO)c1F	59268605	DHBSPQXMPAFUKP-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	in-vitro
CCc1cc(Cl)n[nH]c1=O	75543906	NBIASXYTWHFPCI-UHFFFAOYSA-N	158.588	0.986	0	50	ACAA	in-vitro
COCCO[C@H]1CC[C@@H](N)CC1	100049509	YFUKJAYFLVIFPJ-KYZUINATSA-N	173.256	0.919	0	50	ACAA	
COC(=O)C1C[C@@H]2O[C@H]2C1	100237477	VQWDWFRQNVCVBK-WDSKDSINSA-N	142.154	0.337	0	50	ACAA	in-vitro
CCOC(=O)[C@]12CNC[C@@H]1C2	103524167	KYOYTSMQIIGIRI-POYBYMJQSA-N	155.197	0.159	0	50	ACAA	
N[C@H]1CC[C@H]1CC(=O)O	211856308	YDXKXPHBTAVLIZ-WHFBIAKZSA-N	129.159	0.198	0	50	ACAA	
COC(=O)[C@@H](N)C1(O)CCCCC1	238361525	SGHNKOBGMNUVQA-SSDOTTSWSA-N	187.239	0.182	0	50	ACAA	
O=C1Nc2ncccc2C12CC(O)C2	306145312	BDSSIYWMZSGMCY-UHFFFAOYSA-N	190.202	0.426	0	50	ACAA	
NCCN1C[C@H]2CCCCN2C1=O	521398288	NPIWYUMJLMKWEN-MRVPVSSYSA-N	183.255	0.235	0	50	ACAA	
C=CC(=O)N[C@]12C[C@@H]1COC2(C)C	863947059	RLRRYGYVGHCZSZ-GMSGAONNSA-N	181.235	0.856	0	50	ACAA	
C=CC(=O)N[C@@H](c1ncon1)C1CC1	1776004340	JNFWWVXSPDCTKY-MRVPVSSYSA-N	193.206	0.823	0	50	ACAA	
O=C(O)[C@@]1(CC2CC2)CNCC[C@H]1O	1857685426	IXBDTRWKTHVRGR-SCZZXKLOSA-N	199.250	0.212	0	50	ACAA	
O=C(O)Cc1ccccn1	156530	BPSNETAIJADFTO-UHFFFAOYSA-N	137.138	0.709	0	50	ACAA	world
OC[C@@H](O)Cc1ccc2c(c1)OCO2	402227	FYDVPEVHFUBOJG-QMMMGPOBSA-N	196.202	0.311	0	50	ACAA	endogenous,in-man
c1ccc(-c2nn[nH]n2)nc1	4291294	LQWXEEDCMLEVHU-UHFFFAOYSA-N	147.141	0.262	0	50	ACAA	
CCOC(=O)c1c(C)noc1O	5326306	PUYANFGWNLKKEH-UHFFFAOYSA-N	171.152	0.865	0	50	ACAA	
Cc1ccc(CCO)nc1	8701027	ICXXXTMVYZOZRI-UHFFFAOYSA-N	137.182	0.925	0	50	ACAA	in-vitro
O=Cc1ccc(CO)cc1	13542576	ZFHUHPNDGVGXMS-UHFFFAOYSA-N	136.150	0.991	0	50	ACAA	in-vitro
NCc1noc(C2CCC2)n1	19090798	IPFHYVDQNXSDFN-UHFFFAOYSA-N	153.185	0.796	0	50	ACAA	in-vitro
CCNc1cnccn1	21511135	CBLIKXAFMIOTGR-UHFFFAOYSA-N	123.159	0.908	0	50	ACAA	
O[C@H]1CCCN(c2ncccn2)C1	22034729	SYOISXHHGFMSQX-QMMMGPOBSA-N	179.223	0.438	0	50	ACAA	
C[C@H]1CCCN(CCN)C1	32445538	XGUMSCJZZRIGOO-QMMMGPOBSA-N	142.246	0.677	0	50	ACAA	in-vitro
CNc1nncs1	39188397	XORXZRQNXQSDQG-UHFFFAOYSA-N	115.161	0.580	0	50	ACAA	in-vitro
O=C(O)[C@@H]1Cc2ccccc2NC1=O	39599645	QULTWXIRPYWHGU-SSDOTTSWSA-N	191.186	0.882	0	50	ACAA	in-vitro
O[C@@H]1C[C@H]2CCC[C@@H]1N2	95743473	PCBUTZASOZQVJF-DSYKOEDSSA-N	127.187	0.262	0	50	ACAA	
CSc1nnns1	144466445	DOFVCGKEJAKAGJ-UHFFFAOYSA-N	133.201	0.655	0	50	ACAA	
CC(C)(O)c1ccc(N)cn1	148828551	RXGGHFNLSZGCRF-UHFFFAOYSA-N	152.197	0.891	0	50	ACAA	
O=C(N[C@H]1CCOC1)[C@H]1CCCOC1	170687757	DHCCPHBSFQIGKW-IUCAKERBSA-N	199.250	0.318	0	50	ACAA	
C=CC(=O)N1CCC([C@H](C)O)CC1	235568620	QSFFOCPJJCAWCK-QMMMGPOBSA-N	183.251	0.792	0	50	ACAA	
CC1(C)C(=O)N[C@@H]1C1CCNCC1	238853216	IQXRNASVXFIYNK-MRVPVSSYSA-N	182.267	0.511	0	50	ACAA	
C=CC(=O)N1CCn2nc(C)nc2C1	328599922	ULALWIQBSOLFQQ-UHFFFAOYSA-N	192.222	0.115	0	50	ACAA	
C=CC(=O)NC(=O)NC(C)C	521396815	LOHFJHRFKQCDMP-UHFFFAOYSA-N	156.185	0.407	0	50	ACAA	
Cn1nccc1[C@H](N)C1(O)CCC1	958527834	FZWVWOJJJXMGOZ-QMMMGPOBSA-N	181.239	0.335	0	50	ACAA	
COC(=O)[C@@]12CC[C@@H](C[C@@H]1N)C2	1772716917	GYJGDEOZPQVYNI-ACLDMZEESA-N	169.224	0.677	0	50	ACAA	
CC1=N[C@](C)(CN)CS1	1775956163	XROOVINAVDNFJR-ZCFIWIBFSA-N	144.243	0.869	0	50	ACAA	
C=CC(=O)OC[C@@H]1CCCO1	155101	YNXCGLKMOXLBOD-ZETCQYMHSA-N	156.181	0.895	0	50	ACAA	in-vitro
O=C(O)CN1Cc2ccccc2C1=O	253695	FPVHLXPCDHFPPN-UHFFFAOYSA-N	191.186	0.727	0	50	ACAA	in-vitro
NC[C@@H]1CCC[C@@H](CN)C1	406904	QLBRROYTTDFLDX-HTQZYQBOSA-N	142.246	0.710	0	50	ACAA	in-vitro
Cc1ccn(C)n1	967363	NODLZCJDRXTSJO-UHFFFAOYSA-N	96.133	0.729	0	50	ACAA	in-vitro
CCNC(C)=O	1599098	PMDCZENCAXMSOU-UHFFFAOYSA-N	87.122	0.142	0	50	ACAA	endogenous,in-man
CCOC(=O)C[C@H](C)OC(C)=O	2522799	JFWYJXYRFBRWSH-LURJTMIESA-N	174.196	0.891	0	50	ACAA	in-vitro
O[C@@H]1CC[C@@H]2CCCN[C@H]2C1	4005638	CFYDLDXIZVAABZ-YIZRAAEISA-N	155.241	0.899	0	50	ACAA	
OCC[C@@H]1CCCNC1	4202323	OMMMTTWYXWUMNJ-ZETCQYMHSA-N	129.203	0.368	0	50	ACAA	in-vitro
NCCC(=O)NC1CCCCC1	11755115	OHYOQNYNFIQCLU-UHFFFAOYSA-N	170.256	0.784	0	50	ACAA	in-vitro
CC1(N)CCC1	14628922	ZAXBVBGWLMVNJN-UHFFFAOYSA-N	85.150	0.888	0	50	ACAA	in-vitro
Nc1cnc2nccnc2c1	15444647	QAHXHCJENQEPHB-UHFFFAOYSA-N	146.153	0.607	0	50	ACAA	in-vitro
CN/C(=C\[N+](=O)[O-])SC	19594774	YQFHPXZGXNYYLD-ONEGZZNKSA-N	148.187	0.644	0	50	ACAA	in-vitro
CN(C)[C@H](CN)c1ccccn1	23093908	NBDXPIRRODJPLL-SECBINFHSA-N	165.240	0.643	0	50	ACAA	in-vitro
NC[C@@H]1CC[C@H](O)C1	34235199	NUBNZASXRSXFRW-RITPCOANSA-N	115.176	0.106	0	50	ACAA	in-vitro
O=C1NCCN[C@H]1c1ccccc1	37263109	WKFFHKBGGZHQAX-VIFPVBQESA-N	176.219	0.447	0	50	ACAA	in-vitro
CCOC(=O)c1nnccc1C	39058541	VGSUIHOZLHITCE-UHFFFAOYSA-N	166.180	0.962	0	50	ACAA	
NCc1ccsn1	71617378	FJGCCKCEAWBXCV-UHFFFAOYSA-N	114.173	0.602	0	50	ACAA	in-vitro
CCOc1[nH]nc(C(=O)O)c1C	72209336	GYLZIFSWCCXONF-UHFFFAOYSA-N	170.168	0.815	0	50	ACAA	
CC1(C)NC(=O)O[C@]12CCNC2	144449980	XKAOJTMJJIWGSU-QMMMGPOBSA-N	170.212	0.237	0	50	ACAA	
O=C1NCC[C@@H]1N1CCC=C(F)C1	335630375	RUTZAVWDJIMQQJ-QMMMGPOBSA-N	184.214	0.434	0	50	ACAA	
OC[C@@]1(F)CNCC12CCC2	1535642559	OQHGWEJQCNWJEZ-QMMMGPOBSA-N	159.204	0.461	0	50	ACAA	
O=C1Nc2ncccc2C2(CNC2)O1	1875303151	YDJYFQVKDHZGGE-UHFFFAOYSA-N	191.190	0.442	0	50	ACAA	
C[C@@H](O)c1ccc[n+]([O-])c1	336978	BKEWBKVKOXHXOQ-ZCFIWIBFSA-N	139.154	0.373	0	50	ACAA	
Cc1cc[n+]([O-])cc1C	337940	LYFNWGOUBVRWRG-UHFFFAOYSA-N	123.155	0.937	0	50	ACAA	
N[C@@H](CO)[C@@H](O)c1ccccc1	394590	JUCGVCVPNPBJIG-IUCAKERBSA-N	167.208	0.040	0	50	ACAA	in-vitro
O=S(=O)(O)CCc1ccncc1	2022056	RGIIAYDCZSXHGL-UHFFFAOYSA-N	187.220	0.512	0	50	ACAA	
C[C@H](C(=O)O)N(C)C	4829415	QCYOIFVBYZNUNW-SCSAIBSYSA-N	117.148	0.021	0	50	ACAA	in-vivo
CC[C@@H](C)O[C@H]1CCS(=O)(=O)C1	4954833	FMKJXIHFIUPHHN-SFYZADRCSA-N	192.280	0.989	0	50	ACAA	
COC[C@H](O)CN1CCCCC1	5669855	RCEDQBMKRMXSDJ-SECBINFHSA-N	173.256	0.480	0	50	ACAA	
Nc1cc2cn[nH]c2cc1N	7026651	QJPUNSUXMNSPCN-UHFFFAOYSA-N	148.169	0.727	0	50	ACAA	in-vitro
CC(C)OCC(=O)O	12243751	OAIRTVZAAFZBMR-UHFFFAOYSA-N	118.132	0.496	0	50	ACAA	in-vitro
CCC(=O)COC	14444678	AKXHGJCMQJQWMU-UHFFFAOYSA-N	102.133	0.612	0	50	ACAA	
C[C@H](N)c1cn2ncsc2n1	19091539	BWBUVWWRFYETLI-BYPYZUCNSA-N	168.225	0.811	0	50	ACAA	
NCCN1CCCC1	19230183	WRXNJTBODVGDRY-UHFFFAOYSA-N	114.192	0.041	0	50	ACAA	in-vitro
Cc1cc(C)c(C(N)=O)c(N)n1	19418789	UYDGECQHZQNTQS-UHFFFAOYSA-N	165.196	0.380	0	50	ACAA	
CC1(C)O[C@@H]2CCC(=O)[C@@H]2O1	22014840	NVWKQINXZFLZPL-RQJHMYQMSA-N	156.181	0.869	0	50	ACAA	
COC(=O)c1cc(C(=O)O)ccc1N	33494678	XEOVONVMDYDZRL-UHFFFAOYSA-N	195.174	0.754	0	50	ACAA	in-vitro
NC[C@@H]1CC2CCN1CC2	39277360	XVCFWFMLNSQUKQ-QMMMGPOBSA-N	140.230	0.429	0	50	ACAA	in-vitro
CCCn1cc(C(=O)O)nn1	50213538	QQAMQMROPRVESK-UHFFFAOYSA-N	155.157	0.386	0	50	ACAA	in-vitro
CCNC(=O)CCOC	69606180	OYGDQLOTAHZZHD-UHFFFAOYSA-N	131.175	0.159	0	50	ACAA	
CCOC(=O)[C@@H](CC)CN	78724372	XDXLAPISJVHRKE-LURJTMIESA-N	145.202	0.534	0	50	ACAA	
Cn1nc(C=O)c2cccnc21	84229605	CFIIIUQYTQFNKQ-UHFFFAOYSA-N	161.164	0.781	0	50	ACAA	in-vitro
Cc1ccc2[nH]nc(C(N)=O)c2c1	219604382	SRJPBBUPEYKQHR-UHFFFAOYSA-N	175.191	0.970	0	50	ACAA	
O=C(O)[C@]1(C(F)F)CCNC1	238853052	IDWOXIDTJICYMU-ZCFIWIBFSA-N	165.139	0.316	0	50	ACAA	
N[C@H]1COC[C@@H]1OCc1ccccc1	306604896	FLOAQOCISFKVAN-QWRGUYRKSA-N	193.246	0.929	0	50	ACAA	
O=C(O)[C@@H]1CO[C@H](Cn2cccn2)C1	1772717855	BLNDKKZDAQYHJR-YUMQZZPRSA-N	196.206	0.373	0	50	ACAA	
Cc1nc2ccccc2n1CC(N)=O	280814	HSVKEPCGOQIEOZ-UHFFFAOYSA-N	189.218	0.830	0	50	ACAA	
C/C(=C/CC(=O)O)C(=O)O	1761023	JKGHDBJDBRBRNA-RQOWECAXSA-N	144.126	0.492	0	50	ACAA	
O=S(=O)(O)[C@@H](O)c1ccccc1	2165034	DNZPFPGYVWVLCE-SSDOTTSWSA-N	188.204	0.565	0	50	ACAA	
N=C(N)N1CCc2ccccc21	2358297	VBIWTALYKCUJQJ-UHFFFAOYSA-N	161.208	0.943	0	50	ACAA	in-vitro
CC(C)[C@H](N)C(=O)NC1CC1	11958254	SUGIDOGORBKDKV-ZETCQYMHSA-N	156.229	0.248	0	50	ACAA	
O=C(O)/C=C\c1c[nH]cn1	13524067	LOIYMIARKYCTBW-UPHRSURJSA-N	138.126	0.508	0	50	ACAA	endogenous,in-man
CC(C)C1=NO[C@H](C(=O)O)C1	19089214	QFVDNZTWHPTZGS-LURJTMIESA-N	157.169	0.872	0	50	ACAA	in-vitro
O=C(C1CCC1)N1CCCNCC1	19092995	CAICECVBKBZCGO-UHFFFAOYSA-N	182.267	0.608	0	50	ACAA	in-vitro
CC(=O)NCc1cnc(C)nc1N	32176112	SXZFUSAWDLRCLQ-UHFFFAOYSA-N	180.211	0.003	0	50	ACAA	
CCOC(=O)[C@H](N)c1ccncc1	34868677	ZWPIUVHTVXWJRD-MRVPVSSYSA-N	180.207	0.645	0	50	ACAA	in-vitro
CN1CC2(CCNCC2)CCC1=O	59270637	YVCOOEDBIXCQAT-UHFFFAOYSA-N	182.267	0.608	0	50	ACAA	in-vitro
OCc1cnc2c(c1)OCCO2	66054342	UKTOMKOGJYRREF-UHFFFAOYSA-N	167.164	0.345	0	50	ACAA	in-vitro
CCN(CC)C(=O)c1ccncn1	74730581	DCUDAKLNCMODAF-UHFFFAOYSA-N	179.223	0.959	0	50	ACAA	
CCOC(=O)[C@H]1CCC(=O)CO1	95743077	LUBZMSYQUPSNNY-SSDOTTSWSA-N	172.180	0.298	0	50	ACAA	in-vitro
CC(=O)[c-]1c(=O)cc(C)oc1=O	100028312	SZIGHXZWMADZBW-UHFFFAOYSA-N	167.140	0.230	0	50	ACAA	in-man
CCOC(=O)C12CC(C(=O)O)(C1)C2	169795884	KQTQQSWPWGLXGR-UHFFFAOYSA-N	184.191	0.804	0	50	ACAA	in-vitro
COC(=O)c1nc(SC)ncc1N	219905090	PDPSYOVRZJKZIP-UHFFFAOYSA-N	199.235	0.567	0	50	ACAA	
N[C@H]([C@H]1CCCNC1)C(F)(F)F	238614055	DLALBAQYIUEZAQ-NTSWFWBYSA-N	182.189	0.876	0	50	ACAA	
O[C@@H]1[C@H]2[C@H]3[C@H]4C[C@H]5[C@H]3[C@@H]2[C@H](O)[C@H]5[C@@H]14	239403232	RQPANVDSQXLBNR-ZDWQRXAHSA-N	178.231	0.096	0	50	ACAA	
CCOC(=O)[C@H]1CNC(=O)CC1(C)C	260993930	RBEPYRIINSNGND-SSDOTTSWSA-N	199.250	0.712	0	50	ACAA	
C=CC(=O)N[C@@H]1COC[C@H]1C	575486381	VVEIWXVKWFCTBI-RNFRBKRXSA-N	155.197	0.324	0	50	ACAA	
N[C@H](C1CC1)[C@@]1(O)CCSC1	958528941	ZFJFXVBDIMTUNA-HTQZYQBOSA-N	173.281	0.592	0	50	ACAA	
Cc1c2c(nn1C)C(=O)NCC2	2325899712	SGYFCYKJCUTESI-UHFFFAOYSA-N	165.196	0.014	0	50	ACAA	
CC[C@H]1N[C@H](C(=O)O)CS1	86738	RSZVGLFPGDKTDK-WHFBIAKZSA-N	161.226	0.512	0	50	ACAA	
Cc1cc(NC(=O)CCC(=O)O)no1	97658	LJJUAFOQSYSMRE-UHFFFAOYSA-N	198.178	0.786	0	50	ACAA	
O=C(O)c1cc(=O)cc(C(=O)O)o1	125011	PBAYDYUZOSNJGU-UHFFFAOYSA-N	184.103	0.036	0	50	ACAA	in-vitro,metabolite
O=C(O)C[C@H]1CCCNC1	1420790	WKXRHAACRPUBIC-ZCFIWIBFSA-N	143.186	0.461	0	50	ACAA	in-vitro
N=C(N)C1CC1	1433057	FXFPOKGPAPEJNE-UHFFFAOYSA-N	84.122	0.332	0	50	ACAA	in-vitro
CCCCC[C@H](N)C(=O)O	1570970	RDFMDVXONNIGBC-LURJTMIESA-N	145.202	0.979	0	50	ACAA	in-vitro
Nc1ccc(SCCO)c(N)c1	2170278	FZWDTRUZBPZIQN-UHFFFAOYSA-N	184.264	0.935	0	50	ACAA	
Nc1ccccc1NCCO	2650774	SVSMZBHIKNYPRG-UHFFFAOYSA-N	152.197	0.673	0	50	ACAA	in-vitro
CC(=O)NCC[C@@H]1CCCCN1	4312819	KAIPSSANSKXTLM-VIFPVBQESA-N	170.256	0.655	0	50	ACAA	in-vitro
COCCSc1n[nH]c(N)n1	6858179	BORZNWOZTMNVRQ-UHFFFAOYSA-N	174.229	0.125	0	50	ACAA	
CN(C)c1ccc(C(N)=O)cc1	6962180	NWIDZTRKSULSGB-UHFFFAOYSA-N	164.208	0.852	0	50	ACAA	in-vitro
NC[C@@H](CO)Cc1ccsc1	12505533	BCZRSSJFDOEFIF-QMMMGPOBSA-N	171.265	0.858	0	50	ACAA	in-vitro
N[C@@H](C(=O)NC1CC1)c1ccccc1	19508647	YDRKYIIUDYQOHZ-SNVBAGLBSA-N	190.246	0.965	0	50	ACAA	
C[C@H](N)c1ccno1	20417860	NEUUDZFNGAFNIO-BYPYZUCNSA-N	112.132	0.694	0	50	ACAA	in-vitro
Cc1nocc1CN	20446483	JRPBQFVNYPRYAJ-UHFFFAOYSA-N	112.132	0.442	0	50	ACAA	in-vitro
c1cc(O[C@@H]2CCNC2)ccn1	35090171	GCOMELDNUZKQDJ-SECBINFHSA-N	164.208	0.822	0	50	ACAA	in-vitro
O=c1ccn(-c2ncccn2)cc1	44137179	ASWBVVVKDBPIKO-UHFFFAOYSA-N	173.175	0.628	0	50	ACAA	in-vitro
O=C(O)[C@H]1[C@H]2C=C[C@H]2[C@H]1C(=O)O	45070227	COOXWMGUZWYMSO-FBXFSONDSA-N	168.148	0.204	0	50	ACAA	
O=C1NC2(CCNCC2)CCO1	95628918	IZWAWJFJMGOMLV-UHFFFAOYSA-N	170.212	0.239	0	50	ACAA	in-vitro
O=S1(=O)C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1	100991089	QXFZZULXEGYJJE-XSPKLOCKSA-N	184.260	0.853	0	50	ACAA	
O=C1OC[C@@H]2[C@H]1[C@H]1CC[C@H]2O1	115245039	ZMBDOIYQGZHKEU-WNJXEPBRSA-N	154.165	0.337	0	50	ACAA	
Cn1ccc(C(C)(C)C(=O)O)n1	231978734	WDSKWGVIEZTCJA-UHFFFAOYSA-N	168.196	0.782	0	50	ACAA	
COc1cc(F)c(N)cn1	299890317	XONBSBFWSVTVBE-UHFFFAOYSA-N	142.133	0.812	0	50	ACAA	
CN(C)C[C@H](N)C(F)(F)F	575166160	QQKPSQIGXAYECH-BYPYZUCNSA-N	156.151	0.438	0	50	ACAA	
COC[C@H](N)C1(O)CCCC1	958528410	RCQJOVCQWOBTIJ-ZETCQYMHSA-N	159.229	0.265	0	50	ACAA	
Cn1cc(OC2(C(=O)O)CC2)cn1	1772799801	OXULYKQYWONJGJ-UHFFFAOYSA-N	182.179	0.416	0	50	ACAA	
O=C(O)c1ccc(-n2cccn2)nc1	168240	QWFKXYLAKWFQLF-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	
CCCCC(N)=O	1529296	IPWFJLQDVFKJDU-UHFFFAOYSA-N	101.149	0.662	0	50	ACAA	in-vitro
NC1=NN(c2ccccc2)C(=O)C1	1559185	LPOVZHYARSAVIZ-UHFFFAOYSA-N	175.191	0.696	0	50	ACAA	
CC[C@H](N)CCC(=O)O	1712883	ROFNJLCLYMMXCT-YFKPBYRVSA-N	131.175	0.589	0	50	ACAA	in-vivo
COC(=O)c1cccc(CO)n1	2513940	DVIUNMLAPDJWHL-UHFFFAOYSA-N	167.164	0.361	0	50	ACAA	
F[C@@H]1CCNC1	2525426	CDDGNGVFPQRJJM-SCSAIBSYSA-N	89.113	0.318	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)[C@@H](N)CC(=O)O	2526295	PUWCNJZIFKBDJQ-YFKPBYRVSA-N	189.211	0.130	0	50	ACAA	in-vitro
CCOC(=O)c1nn(CC)cc1N	2538901	JOKFTFRNYGOITH-UHFFFAOYSA-N	183.211	0.662	0	50	ACAA	
O=C(NCCCCO)C(F)(F)F	2566829	LZUDPIMZEXACCH-UHFFFAOYSA-N	185.145	0.437	0	50	ACAA	
CCCCC(CO)CO	2569878	SIMYRXPCIUXDGR-UHFFFAOYSA-N	132.203	0.777	0	50	ACAA	
CN[C@@H](Cc1ccccc1)C(=O)O	8466416	SCIFESDRCALIIM-VIFPVBQESA-N	179.219	0.902	0	50	ACAA	biogenic,in-man
C[C@@H](N)CCn1cccn1	19088486	IWZKYTFDBARHKM-SSDOTTSWSA-N	139.202	0.620	0	50	ACAA	in-vitro
C[C@H](NN)c1cccnc1	19268438	JJKJLQJCNDVKIC-LURJTMIESA-N	137.186	0.606	0	50	ACAA	
CCN1C[C@H]2C[C@@H]1CN2	19796085	JHJSEBFGEBLLQN-RNFRBKRXSA-N	126.203	0.052	0	50	ACAA	
C1C[C@@H]2COC[C@H]1N2	34505521	MNILDQSRDHCFJG-OLQVQODUSA-N	113.160	0.137	0	50	ACAA	
Nc1cc(O)nc(Cl)n1	39053153	CZOBFXHVXPTWPT-UHFFFAOYSA-N	145.549	0.418	0	50	ACAA	in-vitro
O=C1CCC2(CC2)N1	39167956	VQUZFCQUXHZVOW-UHFFFAOYSA-N	111.144	0.429	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1COCCC1=O	85210296	ZUJSLBBFQOCMFB-ZCFIWIBFSA-N	172.180	0.155	0	50	ACAA	in-vitro
O=C(S)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	100297064	IIZLNWRFIFLOOT-YTLHQDLWSA-N	198.243	0.966	0	50	ACAA	
C[C@@H](O)c1csnn1	149242729	OFHIDRLVLLCXAD-GSVOUGTGSA-N	130.172	0.591	0	50	ACAA	
COc1ccc(C(=O)O)c(=O)[nH]1	204113812	KQPLDFOAXLYNFK-UHFFFAOYSA-N	169.136	0.082	0	50	ACAA	
CCO[C@@H]1CN(CC)C[C@H]1N	214238350	NXWPZLVVLITYTP-HTQZYQBOSA-N	158.245	0.054	0	50	ACAA	
CN1CC[C@@H]2NCC[C@H]2C1	238855931	UFTKWLHJIFCQPP-YUMQZZPRSA-N	140.230	0.300	0	50	ACAA	in-vitro
CO[C@H]1CCN[C@@H]1C	257838672	MYIPSYQOUBCKFD-RITPCOANSA-N	115.176	0.383	0	50	ACAA	
COCc1ncc(N)c(C)n1	300731869	JBTFRSJVFVPNHP-UHFFFAOYSA-N	153.185	0.514	0	50	ACAA	
CC1(C)CC[C@H](CO)NC1	521399506	PSHLNAXSXMAMNM-SSDOTTSWSA-N	143.230	0.757	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@@H]2CCCCN2C1	885709459	DBFAMKTUFRFNTN-UWVGGRQHSA-N	194.278	0.915	0	50	ACAA	
N[C@@H](C1CC1)[C@]1(O)CCSC1	958528944	ZFJFXVBDIMTUNA-YUMQZZPRSA-N	173.281	0.592	0	50	ACAA	
CC1(C)OCC2(CNC(=O)C2)CO1	1857784215	QFNUIVWDIVPKTD-UHFFFAOYSA-N	185.223	0.276	0	50	ACAA	
C=CC(=O)NC/C=C/c1cnn(C)c1	1875375601	FSZWVGXNBOUZFR-SNAWJCMRSA-N	191.234	0.736	0	50	ACAA	
CCc1cc(N)nc(N)n1	330466	FVSSMWRJBRKTOY-UHFFFAOYSA-N	138.174	0.203	0	50	ACAA	in-vitro
CC[C@H](C)O[C@@H]1CCS(=O)(=O)C1	1232789	FMKJXIHFIUPHHN-JGVFFNPUSA-N	192.280	0.989	0	50	ACAA	
CCOC(=O)C(C)=O	1679741	XXRCUYVCPSWGCC-UHFFFAOYSA-N	116.116	0.139	0	50	ACAA	biogenic,investigational
CC1(C)CCS1(=O)=O	1711574	OKSSCBJEVRRKCH-UHFFFAOYSA-N	134.200	0.584	0	50	ACAA	
COC1CCNCC1	2527203	ZEYSHALLPAKUHG-UHFFFAOYSA-N	115.176	0.385	0	50	ACAA	in-vitro
CCc1cc(C(=O)O)nn1C	2527262	UXDZNQXVCFIDJL-UHFFFAOYSA-N	154.169	0.681	0	50	ACAA	
NC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2	2556319	ZTUUVDYQBLRAAC-VQVTYTSYSA-N	137.182	0.684	0	50	ACAA	
CCN1CC[C@H](CN)C1	2559720	NKJWMNYRBVKMJY-SSDOTTSWSA-N	128.219	0.287	0	50	ACAA	in-vitro
S=c1nc[nH][nH]1	8619210	AFBBKYQYNPNMAT-UHFFFAOYSA-N	101.134	0.467	0	50	ACAA	in-vitro
CN(C)c1ncccc1C(=O)O	11987222	BFXXGHDBAKMDRJ-UHFFFAOYSA-N	166.180	0.846	0	50	ACAA	in-vitro
CCOC(=O)c1c(O)cc(C)nc1O	12359360	CMCZAWPDHHYFPU-UHFFFAOYSA-N	197.190	0.978	0	50	ACAA	in-vitro
OCCCCN1CCOCC1	12403767	URFFPMJFOHTCLI-UHFFFAOYSA-N	159.229	0.091	0	50	ACAA	in-vitro
Cc1nc(=O)[nH]c2c1CCC2	18036201	KQUXCKYKMCJICY-UHFFFAOYSA-N	150.181	0.567	0	50	ACAA	in-vitro
O=c1nc[nH]c2cccnc12	20981603	FSKYZRCACCHDGR-UHFFFAOYSA-N	147.137	0.318	0	50	ACAA	in-vitro
O=S1CCSCC1	32150621	VBDLSQFQIUGPSA-UHFFFAOYSA-N	136.241	0.482	0	50	ACAA	
COC[C@@H](C)N[C@@H]1C=C[C@H](CO)C1	134810132	SRGUKMQOFLXJDX-KXUCPTDWSA-N	185.267	0.548	0	50	ACAA	
C1CSCC2(CC2)N1	211661153	IIVIBVIVVFABAT-UHFFFAOYSA-N	129.228	0.855	0	50	ACAA	
C/C=C\[C@H](O)C[C@H](C)O	307844803	JKGIUUVWGCXXKS-NBJOHNLQSA-N	130.187	0.694	0	50	ACAA	
NC(=O)c1cc(F)cnc1O	514266999	UCSPBRYJXGZQEF-UHFFFAOYSA-N	156.116	0.025	0	50	ACAA	
Nc1c[nH]nc1[C@@H]1CCNC1	725343598	XMNCTKKZAFGKBV-RXMQYKEDSA-N	152.201	0.069	0	50	ACAA	
Cn1nnc(C=O)c1C(F)F	885269342	RZKUDMMLCJDHGZ-UHFFFAOYSA-N	161.111	0.565	0	50	ACAA	
CC[C@H](N)[C@]1(O)CCS[C@H]1C	958527911	IPABFLYTPSEFMB-FXQIFTODSA-N	175.297	0.980	0	50	ACAA	
CC(C)[C@H](N)[C@@]1(O)CCCOC1	958528645	YFPPRYUBQYQRTK-DTWKUNHWSA-N	173.256	0.511	0	50	ACAA	
CN1C(=O)c2ccccc2[C@H]1O	335291	UCEXMNLISKKYAE-MRVPVSSYSA-N	163.176	0.763	0	50	ACAA	
O=C1CSC(N2CCCCC2)=NN1	368480	YJHDFZRMAIOKRS-UHFFFAOYSA-N	199.279	0.606	0	50	ACAA	
CSC1=NCCN1	1634181	MTIMDGQILFWMJI-UHFFFAOYSA-N	116.189	0.309	0	50	ACAA	in-vitro
Cc1n[nH]cc1C=O	4243451	NWDMGTFNIOCVDU-UHFFFAOYSA-N	110.116	0.531	0	50	ACAA	in-vitro
CC[C@@H](C)Nc1nc(N)nc(OC)n1	5922315	FUNDQXLDYFURSA-RXMQYKEDSA-N	197.242	0.673	0	50	ACAA	
Cc1n[nH]c(C)c1CCCN	9694729	LCGYDKLNJOBMBD-UHFFFAOYSA-N	153.229	0.918	0	50	ACAA	in-vitro
O=C1C=C[C@]2(CC[C@@]23C=CC(=O)O3)O1	12402940	JLUQTCXCAFSSLD-AOOOYVTPSA-N	192.170	0.484	0	50	ACAA	biogenic,in-vitro
CCN1CC[C@@H](N)C1	33426857	GOLVGZOPWLLUSF-ZCFIWIBFSA-N	114.192	0.039	0	50	ACAA	in-vitro
COC(C[C@@H](C)O)OC	33506467	QBOIGWDDFIREJQ-RXMQYKEDSA-N	134.175	0.376	0	50	ACAA	in-vitro
CNS(=O)(=O)c1ccccc1C	44122837	BAJXNEYFJDMIFP-UHFFFAOYSA-N	185.248	0.903	0	50	ACAA	
OCc1ccc2nc[nH]c2n1	98179545	HGQVZEDKIVMHEK-UHFFFAOYSA-N	149.153	0.450	0	50	ACAA	
Cc1ccc(OCCO)nc1	114674069	IYVVNTGKRPEUMR-UHFFFAOYSA-N	153.181	0.761	0	50	ACAA	
COc1ccc2c(c1)OCCNC2=O	158726838	HPFHVUXTDUJDAJ-UHFFFAOYSA-N	193.202	0.817	0	50	ACAA	in-vitro
C1C[C@]23C[C@@H]4N[C@H](C2)[C@H]2CN[C@H]4[C@]23C1	257356362	HPTRPHQNVAUXCH-RFHDDPBLSA-N	190.290	0.879	0	50	ACAA	
CNC(=O)CN(C)C(=O)[C@@H]1CC1(C)C	751562495	UBTUZBNQTGWJPS-ZETCQYMHSA-N	198.266	0.237	0	50	ACAA	
COC(=O)c1cc(C)c(=O)n(C)c1	1772572606	AVGFHYJNWMMPNN-UHFFFAOYSA-N	181.191	0.480	0	50	ACAA	
O=C(O)c1cnc(O)c2c1CCCN2	1857783156	VEGMGMZHEMPFQA-UHFFFAOYSA-N	194.190	0.844	0	50	ACAA	
Oc1cccc(-n2cnnn2)c1	411614	GXPLZNJTPPNNOA-UHFFFAOYSA-N	162.152	0.368	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)[C@@H](C)C(=O)O	1620985	LQNGULJVMSGMOE-RFZPGFLSSA-N	160.169	0.818	0	50	ACAA	in-vitro
CCCCNC=O	1687324	QQGNLKJAIVSNCO-UHFFFAOYSA-N	101.149	0.533	0	50	ACAA	in-vitro
O=c1ccocc1O	1718898	VEYIMQVTPXPUHA-UHFFFAOYSA-N	112.084	0.345	0	50	ACAA	biogenic,in-vitro
Nc1nc(Cl)ncc1F	1718953	SLQAJWTZUXJPNY-UHFFFAOYSA-N	147.540	0.851	0	50	ACAA	in-vitro
Nc1nc2nccc(C3CC3)n2n1	3884074	RQSNDLLGHDLGLT-UHFFFAOYSA-N	175.195	0.584	0	50	ACAA	in-vitro
C[C@@H]1CNC(=O)O1	6031246	HBRXQSHUXIJOKV-GSVOUGTGSA-N	101.105	0.115	0	50	ACAA	in-vitro
O=S1(=O)NC(=S)c2ccccc21	6117065	BAVQVWLILLHJKA-UHFFFAOYSA-N	199.256	0.654	0	50	ACAA	in-vitro
c1cn2c(n1)NCCC2	11920167	VCZBRPRKZKPDQD-UHFFFAOYSA-N	123.159	0.699	0	50	ACAA	in-vitro
CCN1C[C@@H](CNC)CC1=O	19088183	ULMIVQRUJOTETO-SSDOTTSWSA-N	156.229	0.074	0	50	ACAA	in-vitro
CC1(C)CNCc2c[nH]nc21	30678297	AWAIVNAATBOZNA-UHFFFAOYSA-N	151.213	0.791	0	50	ACAA	in-vitro
C[C@@H]1O[C@H](O)CC[C@H]1N(C)C	36404186	OSOMGRACWFYJNS-RNJXMRFFSA-N	159.229	0.434	0	50	ACAA	
CC(=O)[C@H]1CCNC1	43220655	AIYWRXHLMWJMJO-LURJTMIESA-N	113.160	0.185	0	50	ACAA	
C[C@@H](N)C(=O)OC(C)(C)C	55343138	TZHVYFBSLOMRCU-RXMQYKEDSA-N	145.202	0.675	0	50	ACAA	in-vitro
Cc1noc(C)c1O	88315357	WESPSRWVKAUXKP-UHFFFAOYSA-N	113.116	0.997	0	50	ACAA	in-vitro
CCn1cc(Cn2nccc2N)cn1	95630508	XZYQPVVAUPWRTJ-UHFFFAOYSA-N	191.238	0.730	0	50	ACAA	
O=S1(=O)NCCOc2ccccc21	143166186	OMLZQCAXQZDRQH-UHFFFAOYSA-N	199.231	0.357	0	50	ACAA	
Cn1cnc(-c2ccn(C)n2)c1	202007737	YBIQLQFTSSMQDU-UHFFFAOYSA-N	162.196	0.821	0	50	ACAA	
CN1CCNCC(F)(F)C1	219205296	JPIDVJNDDGJNEY-UHFFFAOYSA-N	150.172	0.157	0	50	ACAA	
O=C(O)[C@]12[C@H]3[C@H]4[C@@H]5C[C@H]([C@H]41)[C@@H]2[C@@H]53	247397615	MOOVPWJLDNIYBR-PMUWHNLNSA-N	162.188	0.829	0	50	ACAA	
OC[C@@H]1CCN(C[C@H]2CCCO2)C1	247895184	ZTMTWWSBNVUXLH-NXEZZACHSA-N	185.267	0.480	0	50	ACAA	
COC(=O)[C@@H](N)[C@@H]1C[C@H]2CC[C@H]1C2	250370344	OFARDRBSTJBULS-MAUMQABQSA-N	183.251	0.923	0	50	ACAA	
Cn1ccc([C@@H]2C[C@H]2C(=O)O)n1	307016458	RGWHFGCVORFMCD-PHDIDXHHSA-N	166.180	0.608	0	50	ACAA	
CC(C)(C)[C@H]1C[C@@H](O)C(=O)N1	1536219846	RUBSFGUZXBYMRH-PHDIDXHHSA-N	157.213	0.282	0	50	ACAA	
C[C@H]1C[C@@H](C(=O)O)CCS1(=O)=O	1772717680	WJGPPSANQXLPMY-WDSKDSINSA-N	192.236	0.284	0	50	ACAA	
O=C(O)CCN1C[C@@H]2C[C@H](C[C@@H]2O)C1	1875370577	UPZZUBJRGQNMAA-VGMNWLOBSA-N	199.250	0.164	0	50	ACAA	
O=C(O)C(=Cc1ccco1)C(=O)O	276166	GTAKBAZBOLLVFR-UHFFFAOYSA-N	182.131	0.832	0	50	ACAA	
NC(=O)[C@H](O)c1ccccc1	334294	MAGPZHKLEZXLNU-SSDOTTSWSA-N	151.165	0.205	0	50	ACAA	in-vitro
NC(=O)c1cc(Cl)nc(Cl)n1	1679721	AAERXGWZYRXPRQ-UHFFFAOYSA-N	192.005	0.882	0	50	ACAA	in-vitro
COC(=O)C[C@H](C)C(=O)O	6763328	UVQYBUYGFBXQGO-BYPYZUCNSA-N	146.142	0.270	0	50	ACAA	
CC(=O)c1ccc(C)nn1	39068721	SSQUZWJOQKMWNJ-UHFFFAOYSA-N	136.154	0.988	0	50	ACAA	
O=C1Cc2cc(CO)ccc2N1	70187370	KFEKDTIWYDGPPQ-UHFFFAOYSA-N	163.176	0.674	0	50	ACAA	in-vitro
NC(=O)c1csc(C=O)c1	74942097	WJJFUQBSWQDKHS-UHFFFAOYSA-N	155.178	0.660	0	50	ACAA	in-vitro
Cn1cc(CN)c2cncnc21	83269535	RUMVWHKZCHGPIT-UHFFFAOYSA-N	162.196	0.427	0	50	ACAA	
OC/C(F)=C1/CCCNC1	143316143	XVSFAPYVEWKFIS-VOTSOKGWSA-N	145.177	0.586	0	50	ACAA	
COCC12CC(N)(C1)C2	953037414	OCIXCZBNIIOWOQ-UHFFFAOYSA-N	127.187	0.514	0	50	ACAA	
Brc1cc2nncn2cn1	1775955244	KLSAMOHNXOKOEK-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	
COC(=O)Oc1cncc(C(=O)O)c1	251644	UHQIMAWIOIZAJR-UHFFFAOYSA-N	197.146	0.925	0	50	ACAA	
CCOC(=O)C(C)(C)C(=O)O	1646462	WDWFSABLPAHCPF-UHFFFAOYSA-N	160.169	0.660	0	50	ACAA	in-vitro
CN(CCO)C(=O)OC(C)(C)C	2580735	RFDSJHHLGFFVHD-UHFFFAOYSA-N	175.228	0.846	0	50	ACAA	
CCN(CC)C[C@@H]1CNCCO1	6139188	UGQKQNGLLJXUJQ-VIFPVBQESA-N	172.272	0.317	0	50	ACAA	in-vitro
CCc1nccn1CC(=O)O	19735632	QIBUBNNYBJRUAV-UHFFFAOYSA-N	154.169	0.530	0	50	ACAA	in-vitro
c1cnc2c(c1)CCNC2	20446506	SRQJSMFCZYZSLB-UHFFFAOYSA-N	134.182	0.727	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H](O)CCO1	34179219	ZHPKAPJNEIKPGV-RITPCOANSA-N	116.160	0.546	0	50	ACAA	in-vitro
Cc1nc(N)c2cc[nH]c2n1	39052756	RZHJGZRNZNIZRM-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	
COC(=O)[C@](C)(N)C(C)(C)C	39135421	SPJBRWUWEUROCQ-QMMMGPOBSA-N	159.229	0.923	0	50	ACAA	
O=C1NC2C=C[C@@H]3C1[C@@H]3C=C2	45069296	LMFOHXXABAIJCQ-XSHWGTKXSA-N	147.177	0.473	0	50	ACAA	
CC[C@]1(C(=O)O)CCCNC1	62851505	KLJFVHYXYOEZCA-QMMMGPOBSA-N	157.213	0.851	0	50	ACAA	in-vitro
NCC1(CO)CC(F)C1	95743116	GELBQJQKCIWFQE-UHFFFAOYSA-N	133.166	0.056	0	50	ACAA	
COc1n[nH]c2ncc(N)cc12	95803680	GIIQPCQVPGBPIQ-UHFFFAOYSA-N	164.168	0.549	0	50	ACAA	in-vitro
CCOC(=O)c1cc(C(C)=O)n(C)n1	115832550	QQZAXRZJBSRJBA-UHFFFAOYSA-N	196.206	0.799	0	50	ACAA	
NC[C@@H]1[C@H]2CCC[C@H]21	149779976	QFWULHZMHICFSN-ZMONIFLSSA-N	111.188	0.991	0	50	ACAA	
CC1(C)C[C@@H](O)CN1	221129979	HFTIGFBKBVCGPD-RXMQYKEDSA-N	115.176	0.119	0	50	ACAA	in-vitro
CC1(C)CCCN[C@@H]1CO	232897933	UGRQCGSITGNPCL-SSDOTTSWSA-N	143.230	0.757	0	50	ACAA	
CNC(=O)[C@H]1CC[C@H](O)CC1	575442720	NBTNRVGBZVIQFB-LJGSYFOKSA-N	157.213	0.284	0	50	ACAA	
C=CC(=O)N1C[C@@H]2[C@@H]3COC[C@H]3[C@@H]2C1	888098990	ZJAUYYOPNRSGGC-JXUBOQSCSA-N	193.246	0.523	0	50	ACAA	
Cc1cn(C)c2c1C(=O)NC(=O)C2	2325904010	BWMPLNNEMXGVSS-UHFFFAOYSA-N	178.191	0.146	0	50	ACAA	
CCNC(=O)NCC	157441	ZWAVGZYKJNOTPX-UHFFFAOYSA-N	116.164	0.325	0	50	ACAA	in-vitro
COc1ccnc(N)n1	332004	YNXLSFXQTQKQEF-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	in-vitro
COc1nc(OC)c(N)cc1N	394786	BXBOXUNPNIJELB-UHFFFAOYSA-N	169.184	0.263	0	50	ACAA	in-vitro
COC(=O)c1cc(O)ccc1O	396084	XGDPKUKRQHHZTH-UHFFFAOYSA-N	168.148	0.884	0	50	ACAA	in-vitro
CN1C(=O)[C@@H]2CCCN2C1=S	403062	NRMNEJAWNNAIBM-YFKPBYRVSA-N	170.237	0.208	0	50	ACAA	
COc1ccc(O)c(N)c1	1304689	TUADYTFWZPZZTP-UHFFFAOYSA-N	139.154	0.983	0	50	ACAA	in-vitro
Cc1ccc(-n2cnnn2)c(N)c1	5935509	YJHGQFPDVFRCGL-UHFFFAOYSA-N	175.195	0.553	0	50	ACAA	
CCc1ncc(C(=O)O)cn1	14608598	KWYVXQIUKALVIQ-UHFFFAOYSA-N	152.153	0.737	0	50	ACAA	in-vitro
NC[C@@H]1C(=O)Nc2ccc(F)cc21	15635691	ALAQFQSRSWVPPR-ZETCQYMHSA-N	180.182	0.820	0	50	ACAA	in-vitro
COc1coc(C(=O)O)cc1=O	16974888	JQYYVBCIIMRLDL-UHFFFAOYSA-N	170.120	0.347	0	50	ACAA	biogenic
CC(=O)c1cccnc1N	19851162	BNVLGAQNNFJKHG-UHFFFAOYSA-N	136.154	0.866	0	50	ACAA	in-vitro
COC(=O)c1cnc(C)o1	21982438	HCQUYIDTEHMXQS-UHFFFAOYSA-N	141.126	0.770	0	50	ACAA	in-vitro
COc1cccc2c1C[C@@H](N)CO2	34189685	UHODZRKJYJILTL-SSDOTTSWSA-N	179.219	0.957	0	50	ACAA	in-vitro
Cn1cnc2cc(CO)cnc21	38534121	STMKCIRFGMBDGB-UHFFFAOYSA-N	163.180	0.461	0	50	ACAA	in-vitro
CN(C)c1ncc(N)cn1	38890428	YQARTUVKLFSLJX-UHFFFAOYSA-N	138.174	0.125	0	50	ACAA	in-vitro
Nc1cc(F)c2c(c1)NC(=O)CO2	40546210	HULDDKARXKYPEV-UHFFFAOYSA-N	182.154	0.739	0	50	ACAA	in-vitro
CCOC(=O)Cc1nnco1	95642147	WOJMTLHPUUHFFI-UHFFFAOYSA-N	156.141	0.175	0	50	ACAA	in-vitro
O=C1N[C@H]2C[C@H]1[C@@H]1C[C@@H]21	212109729	QLLWFAQIJNZQQL-ZXXMMSQZSA-N	123.155	0.141	0	50	ACAA	
CN(CCO)c1cnc(Cl)cn1	238313916	AHMFCOORRVHZQI-UHFFFAOYSA-N	187.630	0.559	0	50	ACAA	
CCN1CCC(CO)(OC)CC1	306538108	SIVWRGLCRHUITF-UHFFFAOYSA-N	173.256	0.480	0	50	ACAA	
Oc1ncnc2c1cnn2C1CC1	606253825	TVLXJCPRTLLHEG-UHFFFAOYSA-N	176.179	0.867	0	50	ACAA	
NC[C@]12CCC[C@H]1CCO2	1535641602	IQTHHXUUFOWKED-JGVFFNPUSA-N	141.214	0.904	0	50	ACAA	
C[C@H]1CC[C@H]2CNC(=N)N2C1	2325801278	AOKIWCXGYYRIFR-BQBZGAKWSA-N	153.229	0.625	0	50	ACAA	
Nn1c(S)nnc1-c1cccnc1	2228210	PMSNUXITFAAPEK-UHFFFAOYSA-N	193.235	0.343	0	50	ACAA	in-vitro
OC[C@@H]1CCC[C@@H]1O	2831283	UADBLZFWTJHOJC-WDSKDSINSA-N	116.160	0.140	0	50	ACAA	
OCc1ccc2nccn2c1	3880855	IEOADZOTWIMSMC-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	
CNCC(=O)N(C)c1ccccc1	4716575	DZKZFVGOOQAYKH-UHFFFAOYSA-N	178.235	0.869	0	50	ACAA	in-vitro
Cn1cccc1CC(=O)O	5783630	SYYOUHJJSOLSJD-UHFFFAOYSA-N	139.154	0.652	0	50	ACAA	in-vitro
COC(=O)c1cc(CN)ccc1O	12647695	GBALCHZEMJDMBG-UHFFFAOYSA-N	181.191	0.638	0	50	ACAA	in-vitro
COC(=O)c1ccc(CCN)cc1	16698118	XGBXOGQDEAGJKO-UHFFFAOYSA-N	179.219	0.974	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCC(=O)N(C2CC2)C1	20441171	IQUJUFPCYCACCS-ZCFIWIBFSA-N	183.207	0.472	0	50	ACAA	
O=C(O)c1ccnc(Cl)n1	26459787	YMDSUQSBJRDYLI-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
CCn1nccc1C[C@@H](C)N	74941321	YFECFVSHIOZYME-SSDOTTSWSA-N	153.229	0.793	0	50	ACAA	
CC(C)CNC(=O)[C@@H]1[C@H]2C(=O)CC[C@H]21	104473722	ZSRBJXUNOXZXCV-QNSHHTMESA-N	195.262	0.984	0	50	ACAA	
COC(=O)c1n[nH]c2ccncc12	206025801	XBIMTVWFPWOTEZ-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
CC(=O)NCCC1CCN(C)CC1	219910060	ZQXVXNKUHHUOMP-UHFFFAOYSA-N	184.283	0.854	0	50	ACAA	
O=C1N[C@@H]2[C@@H]1C[C@@H]1CC[C@H]12	247903797	LNAQANQCWJQPIO-VZFHVOOUSA-N	137.182	0.531	0	50	ACAA	
C[C@@H]1NC(=O)CC12CC2	409432808	PCTNMYJIZQSVCR-YFKPBYRVSA-N	125.171	0.675	0	50	ACAA	
Cc1c(C(=O)O)cnn1CC(C)(C)O	705018710	ADCBKPKIJRPCQY-UHFFFAOYSA-N	198.222	0.661	0	50	ACAA	
C[C@H]1Cc2n[nH]cc2C[C@H]1N	757137400	KISKRMOAJAELRC-CAHLUQPWSA-N	151.213	0.472	0	50	ACAA	
CC[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2C	958527671	DAORKOIGPRMBBQ-JDUUOCRZSA-N	198.310	0.711	0	50	ACAA	
CN1C[C@@H]2CCC[C@@H](O)[C@H]2C1	1535543630	KPCSLTQLINMOCA-XHNCKOQMSA-N	155.241	0.709	0	50	ACAA	
C=CC(=O)N1C[C@H](O)C[C@H]1C1CC1	1776005050	YZQJKEFZVLASSW-BDAKNGLRSA-N	181.235	0.544	0	50	ACAA	
O=C1NC(=O)[C@H](c2ccccc2)N1	161829	NXQJDVBMMRCKQG-ZETCQYMHSA-N	176.175	0.567	0	50	ACAA	in-vitro,metabolite
Nc1nc2ccccc2oc1=O	1393798	DALLAVYXVKQOMX-UHFFFAOYSA-N	162.148	0.770	0	50	ACAA	
Clc1ccc2nnnn2n1	1435441	RRBQGBYFXZPPAH-UHFFFAOYSA-N	155.548	0.173	0	50	ACAA	in-vitro
CN1CCc2nc[nH]c2C1	1563553	IXEUYAHNQXAWNT-UHFFFAOYSA-N	137.186	0.398	0	50	ACAA	
Cn1cccn1	1845529	UQFQONCQIQEYPJ-UHFFFAOYSA-N	82.106	0.420	0	50	ACAA	in-vitro
CCOCn1cc(N)cn1	2537655	UKDMKDPEKVDTNR-UHFFFAOYSA-N	141.174	0.459	0	50	ACAA	
CCCCC[C@@H](O)[C@@H](O)CO	4521751	QSQGNBGEHSFMAA-SFYZADRCSA-N	162.229	0.281	0	50	ACAA	biogenic,in-vitro
SC1=NCCCCN1	5189755	ZLJLVKBAMJHNJH-UHFFFAOYSA-N	130.216	0.656	0	50	ACAA	
COC[C@@H](C(=O)OC)C(F)(F)F	8698291	KTALKIZNEWWMIE-BYPYZUCNSA-N	186.129	0.984	0	50	ACAA	in-vitro
Cc1cc(C)nc(CCN)n1	19088223	JLCZNKONOKKWEP-UHFFFAOYSA-N	151.213	0.595	0	50	ACAA	in-vitro
COc1ccc(C(=N)NO)nc1	38532507	ORAOLRMCSKVOSJ-UHFFFAOYSA-N	167.168	0.394	0	50	ACAA	
CS(=O)(=O)N1C[C@H]2CC=CC[C@@H]21	45069642	XMIVXTWKAUFGAW-SFYZADRCSA-N	187.264	0.596	0	50	ACAA	
CC(=O)SC1CNC1	95627654	MSDPQMLGLORYHQ-UHFFFAOYSA-N	131.200	0.238	0	50	ACAA	
Nc1cnn(C2COC2)c1	95919539	RKORKXLEGJOTTK-UHFFFAOYSA-N	139.158	0.037	0	50	ACAA	in-vitro
N[C@@H]1C(=O)Nc2cc(F)ccc21	100287421	VLZOVMFWVXRIEM-ZETCQYMHSA-N	166.155	0.778	0	50	ACAA	in-vitro
CNC(=O)OC[C@H]1CCCCN1	125433672	BCLROQCLESSOJV-SSDOTTSWSA-N	172.228	0.485	0	50	ACAA	in-vitro
Cc1cc(=O)n(C)cc1C(=O)O	143067949	KAIOLZNVKPHFEA-UHFFFAOYSA-N	167.164	0.392	0	50	ACAA	
[O-][n+]1ccccc1-c1cccc[n+]1[O-]	169289857	FERMVCULDZOVOJ-UHFFFAOYSA-N	188.186	0.620	0	50	ACAA	
CC1(C)O[C@H]2[C@H]3C[C@@H](NC3=O)[C@H]2O1	229787947	CSGIROCFQXHTKS-MVIOUDGNSA-N	183.207	0.025	0	50	ACAA	
COC(=O)CC1CC(CN)C1	230569608	ANLUNYPYQKQBTL-UHFFFAOYSA-N	157.213	0.534	0	50	ACAA	in-vitro
FC(F)[C@@H]1CCNCCO1	258417734	BPFDCJUMTPFAQM-YFKPBYRVSA-N	151.156	0.630	0	50	ACAA	in-vitro
Cn1cc([C@]2(C(=O)O)CCCO2)cn1	685944153	RUJBMWLUMNXLMO-VIFPVBQESA-N	196.206	0.510	0	50	ACAA	
CC(=O)N1Cc2c[nH]nc2[C@@H](C)C1	913598823	NUMCKOJHOJZVAF-LURJTMIESA-N	179.223	0.875	0	50	ACAA	
CN1CCC(O)([C@@H](N)C2CC2)CC1	958528461	SWUPEWCDUOJLOH-VIFPVBQESA-N	184.283	0.180	0	50	ACAA	
O=S1(=O)CC2(CCCC2)CN1	1775954945	ZZKKROLOAUBGBL-UHFFFAOYSA-N	175.253	0.480	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@H]1OCC	1875367381	XPHTXGRQHJMYIW-NKWVEPMBSA-N	155.197	0.466	0	50	ACAA	
Cn1c(N)cc(=O)[nH]c1=S	330417	CIMIOUTTYHCOJU-UHFFFAOYSA-N	157.198	0.025	0	50	ACAA	
O=C(O)C[C@@H]1CCCC1=O	403345	OLLLIBGOZUPLOK-YFKPBYRVSA-N	142.154	0.830	0	50	ACAA	in-vitro
COC(=O)CCC(OC)OC	1604392	MMRXJPOAPCEDLP-UHFFFAOYSA-N	162.185	0.559	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@H](C(=O)O)C1	1682197	FVUHGTQDOMGZOT-PHDIDXHHSA-N	172.180	0.660	0	50	ACAA	
O=C1NC(=O)[C@@H](c2cccc(O)c2)N1	4945757	LWIDUNBRKFUILQ-SSDOTTSWSA-N	192.174	0.273	0	50	ACAA	in-vitro
N[C@@H]1CC(=O)N(c2ccccc2)C1	6096779	UDKJUMSGHZGQEH-MRVPVSSYSA-N	176.219	0.751	0	50	ACAA	in-vitro
c1cc2n(n1)CCCN2	12396623	HJFZVTDRWQVFDN-UHFFFAOYSA-N	123.159	0.699	0	50	ACAA	in-vitro
COC(=O)[C@H](N)Cc1cccnc1	12651225	JQPVBKDLAQDFFY-MRVPVSSYSA-N	180.207	0.124	0	50	ACAA	
CN1C[C@@H](C(=O)O)Oc2ccccc21	26340301	SSVIRLKDUUXSTR-VIFPVBQESA-N	193.202	0.968	0	50	ACAA	in-vitro
Cc1c[nH]c(=O)nc1C	32149920	YIJYGMPPWWXWLA-UHFFFAOYSA-N	124.143	0.387	0	50	ACAA	in-vitro
COC(=O)c1nc2ccc(N)cc2[nH]1	35323022	KPLHXWFXDADDMP-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
CC1(C)SCCN[C@@H]1C(=O)O	39402173	PPNGSCRYZMXTEK-RXMQYKEDSA-N	175.253	0.555	0	50	ACAA	in-vitro
CO[C@@H]1CN(C(C)C)C[C@H]1N	65356819	RCRIZLJMLOJTPO-HTQZYQBOSA-N	158.245	0.053	0	50	ACAA	
CC(C)[C@H]1COC2(COC2)N1	238194637	ZXYFEVUPAKTUDN-SSDOTTSWSA-N	157.213	0.357	0	50	ACAA	
CCN(C)C(=O)NO	536954825	QODOKZJGZHUOIG-UHFFFAOYSA-N	118.136	0.037	0	50	ACAA	
Cc1nnc([C@H]2C[C@@H](N)C2)o1	1535644783	OKTGPAFNRWIJFF-OLQVQODUSA-N	153.185	0.583	0	50	ACAA	
NC[C@@H]1CC[C@@H]2COC[C@@H]2O1	1875271232	LBXXFQBDAHUVFE-CSMHCCOUSA-N	157.213	0.139	0	50	ACAA	
COC(=O)C[C@@H]1CN[C@H](C)C1	2325886404	WBGOCSNIMFMTNP-RNFRBKRXSA-N	157.213	0.548	0	50	ACAA	
Cc1ccccc1COC[C@H](O)CO	394431	PYDFXJCTDLAHDG-LLVKDONJSA-N	196.246	0.865	0	50	ACAA	
N[C@@H](CO)[C@H](O)c1ccccc1	394591	JUCGVCVPNPBJIG-DTWKUNHWSA-N	167.208	0.040	0	50	ACAA	
COC(=O)Cc1occc1C(=O)OC	402090	JIGKOCXNPDLBAT-UHFFFAOYSA-N	198.174	0.782	0	50	ACAA	
O=c1c2sccc2nc2n1CCO2	595663	BJAJDJDODCWPNS-UHFFFAOYSA-N	194.215	0.850	0	50	ACAA	
CSCCC(=O)C(=O)O	1532883	SXFSQZDSUWACKX-UHFFFAOYSA-N	148.183	0.393	0	50	ACAA	endogenous,in-man
CC(C)OCCCO	1755959	GBSGXZBOFKJGMG-UHFFFAOYSA-N	118.176	0.794	0	50	ACAA	in-vitro
Cc1noc(C)c1CC(=O)O	2559697	ZEONKMXUCHNYRN-UHFFFAOYSA-N	155.153	0.919	0	50	ACAA	in-vitro
C[C@H]1CNC(=S)S1	4829201	OIKWJUAGJHMOOM-VKHMYHEASA-N	133.241	0.996	0	50	ACAA	in-vitro
Nn1c(C2CC2)n[nH]c1=S	6015928	VHSPUADGNVTVDC-UHFFFAOYSA-N	156.214	0.532	0	50	ACAA	in-vitro
CCOC(=O)C(=O)NC1CCCCC1	6891633	ZJDVUWCDXGSPFH-UHFFFAOYSA-N	199.250	0.998	0	50	ACAA	
COc1ccccc1-c1nnn[nH]1	12360032	ANGNJNYCUCJQJV-UHFFFAOYSA-N	176.179	0.875	0	50	ACAA	
O=C1NCCN[C@@H]1c1ccc(F)cc1	19088693	WAKCIILEYAIXOR-SECBINFHSA-N	194.209	0.586	0	50	ACAA	in-vitro
O=C(O)CS(=O)(=O)C1CCCC1	19478992	GYSJLCXFVYTGOS-UHFFFAOYSA-N	192.236	0.428	0	50	ACAA	in-vitro
N[C@H]1CCCN(c2ncccn2)C1	19735524	OPGDLXLANFEESO-QMMMGPOBSA-N	178.239	0.404	0	50	ACAA	in-vitro
Cc1c(C(=O)O)cnc2ccnn12	31776011	BQAWUJRDPDWOQL-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	in-vitro
c1cnc2[nH]ncc2n1	39339595	DDZGQYREBDXECY-UHFFFAOYSA-N	120.115	0.353	0	50	ACAA	in-vitro
COC(=O)[C@@H](O)c1cccnc1	50974532	LFLUTXLJWJEMOQ-ZETCQYMHSA-N	167.164	0.288	0	50	ACAA	
CN1CCC(C)(CO)CC1	71372404	UDWZVJRTZQERAX-UHFFFAOYSA-N	143.230	0.711	0	50	ACAA	in-vitro
O=C(O)CC1C[C@H]2COC[C@@H](C1)N2	91301602	XHWQDXCNSUIEBL-IEESLHIDSA-N	185.223	0.228	0	50	ACAA	
O=C1C[C@@H](O)C2(CCCC2)N1	306229423	KAQOUWWBENIOJT-ZCFIWIBFSA-N	155.197	0.180	0	50	ACAA	
CCc1nc(CNC(=O)C2CC2)n[nH]1	392325375	RSAVVZIVGQVNBD-UHFFFAOYSA-N	194.238	0.393	0	50	ACAA	
CC(=O)N[C@H]1CC12CCN(C=O)CC2	585133963	LPDCSYDSELGQSL-VIFPVBQESA-N	196.250	0.133	0	50	ACAA	
CC(C)OC[C@@H](N)C1(O)CCC1	958528857	WVOSQMITQNKLKA-MRVPVSSYSA-N	173.256	0.654	0	50	ACAA	
Cn1ncc2c1CC[C@@H](F)C2=O	1535541369	IEXBJUSXEWNOJC-ZCFIWIBFSA-N	168.171	0.887	0	50	ACAA	
C[C@@]1(C(=O)O)C=CCCN1	1857783477	SKORHEVQAGELLS-ZETCQYMHSA-N	141.170	0.379	0	50	ACAA	
Cn1nc(N)c2cccnc21	168469	SHBCCEDOUTZFFW-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	in-vitro
O=C(O)COc1ccc(CO)cc1	395654	VUCNQOPCYRJCGQ-UHFFFAOYSA-N	182.175	0.642	0	50	ACAA	in-vitro
Cc1ccnc(N)c1N	1767816	RWGGFJXJRPCCGD-UHFFFAOYSA-N	123.159	0.554	0	50	ACAA	in-vitro
CCCNC1CCN(C(C)=O)CC1	12359878	APDNHNPNHUQQSZ-UHFFFAOYSA-N	184.283	0.997	0	50	ACAA	in-vitro
Nc1cccc2c(=O)[nH]nc(O)c12	12405253	HWYHZTIRURJOHG-UHFFFAOYSA-N	177.163	0.211	0	50	ACAA	world
O=C(O)[C@@H]1CCCCC1=O	13524469	POROIMOHDIEBBO-RXMQYKEDSA-N	142.154	0.830	0	50	ACAA	in-vitro
O=Cc1ccc(C(=O)O)[nH]1	15217524	RHYXVCZQDGPFBX-UHFFFAOYSA-N	139.110	0.525	0	50	ACAA	in-vitro
CN(C)CC[C@H]1CCCNC1	20441689	YSWZWFUGBKCCCN-SECBINFHSA-N	156.273	0.938	0	50	ACAA	in-vitro
C[C@H](NC(=O)CC(F)(F)F)C(=O)O	21965491	QMMJDJSJEGCIIM-VKHMYHEASA-N	199.128	0.528	0	50	ACAA	in-vitro
C1CN([C@H]2CCSC2)CCO1	23550033	JYXQEHQPZNBICQ-QMMMGPOBSA-N	173.281	0.824	0	50	ACAA	
CCOC(=O)Cc1cccc(N)n1	26896790	AJIPGVQKXQFJNX-UHFFFAOYSA-N	180.207	0.769	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)n1C	35049093	CONOJFVXWDLLCO-UHFFFAOYSA-N	154.169	0.394	0	50	ACAA	in-vitro
Nc1cnncc1Cl	39367810	YUCAFBOLEPKKCB-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
O=C(O)c1cc(Cl)n[nH]1	43830785	MOTPCOWWOZSEHC-UHFFFAOYSA-N	146.533	0.761	0	50	ACAA	in-vitro
O=c1nc(-c2ccncc2)cc[nH]1	72190582	ZEBJIACQDLVAJA-UHFFFAOYSA-N	173.175	0.832	0	50	ACAA	in-vitro
N[C]1[CH][CH][CH][CH]1	135778243	QJHIBKAIVKVRHG-UHFFFAOYSA-N	80.110	0.308	0	50	ACAA	
COCCOc1nccc(C(=O)O)n1	231956115	UTOCWNMIFSEQSW-UHFFFAOYSA-N	198.178	0.200	0	50	ACAA	
O=C(O)c1ccn(C2CCNCC2)n1	306993056	YBMDFLWFOSYCSN-UHFFFAOYSA-N	195.222	0.506	0	50	ACAA	
CC1CC(C(=O)N2CC[C@H](N)C2)C1	307520737	YGJXSCKDPGZVHU-HACHORDNSA-N	182.267	0.592	0	50	ACAA	
Nc1cccc2c1[C@H]1O[C@H]2[C@H](O)[C@H]1O	1857783516	VFWGJZXWZVQIOA-ZYUZMQFOSA-N	193.202	0.117	0	50	ACAA	
O=C(O)[C@@H]1CCC[C@H]1C(=O)O	136656	ASJCSAKCMTWGAH-RFZPGFLSSA-N	158.153	0.572	0	50	ACAA	in-vitro
N=C(N)Nc1ccc(C(=O)O)cc1	155851	SXTSBZBQQRIYCU-UHFFFAOYSA-N	179.179	0.690	0	50	ACAA	biogenic,in-vivo
c1cnc2scc[n+]2c1	391037	ZOYQGPGGBMOMMD-UHFFFAOYSA-N	137.187	0.882	0	50	ACAA	
C[C@H](C[C@H](N)C(=O)O)C(F)(F)F	1580834	XFGVJLGVINCWDP-DMTCNVIQSA-N	185.145	0.987	0	50	ACAA	in-vitro
Cc1ccc(S(=O)(=O)CCN)cc1	2513175	CQTYBCCVEBZJEX-UHFFFAOYSA-N	199.275	0.727	0	50	ACAA	in-vitro
O=C1C[C@@H](C(=O)O)C2(CCCC2)O1	3882445	RHSJEQPXBBAWME-LURJTMIESA-N	184.191	0.947	0	50	ACAA	in-vitro
O[C@@H]1C=CCC1	5426112	PSBABBDEUFNFKJ-RXMQYKEDSA-N	84.118	0.697	0	50	ACAA	
c1cc([C@H]2CCNC2)n[nH]1	19686657	NQUKCXGPCOPNRA-LURJTMIESA-N	137.186	0.487	0	50	ACAA	
CC(=O)CC(=O)C1CC1	21304114	KLCGMDWRXACELA-UHFFFAOYSA-N	126.155	0.945	0	50	ACAA	
c1cc2c(cn1)NCCO2	24190273	HKSOYMJNDHHYEI-UHFFFAOYSA-N	136.154	0.886	0	50	ACAA	in-vitro
COc1cc(C)on1	36419590	CCCGZCQYXYLDIH-UHFFFAOYSA-N	113.116	0.992	0	50	ACAA	in-vitro
CCCCOCCOC(=O)CN	40950891	JBZZVDLGJDYPEW-UHFFFAOYSA-N	175.228	0.305	0	50	ACAA	
CCOC(=O)c1cnc(NN)nc1C	71261623	VBRMUJGUHAMQNU-UHFFFAOYSA-N	196.210	0.247	0	50	ACAA	in-vitro
CCCC(=O)[C@H]1C(=O)C[C@H](C)OC1=O	102942761	WDNSVQDFZXRALY-RCOVLWMOSA-N	198.218	0.876	0	50	ACAA	
Oc1cnc(N2CCOCC2)nc1	140772904	HHHRAVAXGNAZHZ-UHFFFAOYSA-N	181.195	0.019	0	50	ACAA	
COC(=O)C1(CO)CCC1	141632301	VCGQWVIOCHFYDL-UHFFFAOYSA-N	144.170	0.322	0	50	ACAA	in-vitro
COCn1ncc(C)c1C=O	216713055	YEYKKCYDLRMCEN-UHFFFAOYSA-N	154.169	0.608	0	50	ACAA	in-vitro
C1C[C@H]2N[C@H]1[C@H]1CC[C@H]2O1	239808109	KHWBMJWIRDAUGM-WCTZXXKLSA-N	139.198	0.668	0	50	ACAA	
O=C1CCC[C@@]2(C(=O)O)CCCN12	409434241	VSKYYRSDOPUNSG-VIFPVBQESA-N	183.207	0.616	0	50	ACAA	
O=C(O)c1ncnn2cccc12	953111063	FBFQIMOHGAFGRB-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	
NC1(c2ccc(C(=O)O)o2)CC1	1857784260	ZYACHISTVCRTRD-UHFFFAOYSA-N	167.164	0.926	0	50	ACAA	
COc1ccc(C[C@H](N)C(=O)O)cc1	388371	GEYBMYRBIABFTA-VIFPVBQESA-N	195.218	0.650	0	50	ACAA	biogenic,in-vivo
CCN(CC)S(C)(=O)=O	399784	KSEMETYAQIUBQB-UHFFFAOYSA-N	151.231	0.288	0	50	ACAA	
CC(C)(C)OCCO	2036888	BDLXTDLGTWNUFM-UHFFFAOYSA-N	118.176	0.794	0	50	ACAA	
C[C@@H]1CCCC[C@@]12NC(=O)NC2=O	3886020	ZWONRJVAXSOJSB-HZGVNTEJSA-N	182.223	0.775	0	50	ACAA	
CCC(=O)N[C@H]1CCCNC1	4298641	YCSINODYAVEIAO-ZETCQYMHSA-N	156.229	0.265	0	50	ACAA	in-vitro
Cc1cc[nH]c(=O)c1	9638365	YBDRFJXGJQULGH-UHFFFAOYSA-N	109.128	0.683	0	50	ACAA	
NCCc1nnc(-c2ccncc2)o1	11585749	KFBJSTPDXNTYIJ-UHFFFAOYSA-N	190.206	0.633	0	50	ACAA	
COC(C)(OC)N(C)C	19230188	FBZVZUSVGKOWHG-UHFFFAOYSA-N	133.191	0.515	0	50	ACAA	
CC(=O)c1ccncc1N	20357579	TUYHWJJUSYJFCK-UHFFFAOYSA-N	136.154	0.866	0	50	ACAA	in-vitro
COC(=O)CCN(C)C(C)C	20433372	UIPADHXOVLZRDP-UHFFFAOYSA-N	159.229	0.890	0	50	ACAA	
O=C1CCC(=O)N1CN1CCCCC1	71774314	BINMYQZTJLGHGE-UHFFFAOYSA-N	196.250	0.579	0	50	ACAA	
O=C(O)c1nc2c(s1)CNCC2	75852056	AEJGEFSKDGLVIF-UHFFFAOYSA-N	184.220	0.487	0	50	ACAA	in-vitro
COC(=O)CC1CC(=O)C1	85210351	UJPOOJZMVQMLOM-UHFFFAOYSA-N	142.154	0.529	0	50	ACAA	in-vitro
CC(=O)[C@@H]1CN(C)CC[C@]1(C)O	100351931	OOSYAXKYAOWSCZ-IUCAKERBSA-N	171.240	0.278	0	50	ACAA	in-vitro
CC(=O)NC1CCC(N(C)C)CC1	141720946	RRYVNXLWNKUKAP-UHFFFAOYSA-N	184.283	0.995	0	50	ACAA	
Nc1ncnc(N)c1Cl	236360715	CVBCOSJATJIKNK-UHFFFAOYSA-N	144.565	0.294	0	50	ACAA	
O=C(O)Cc1ccc2c(c1)CCNC2	238624617	XQMAQRNGWVTEPW-UHFFFAOYSA-N	191.230	0.959	0	50	ACAA	
Cc1cc(C(=O)NCC(F)F)on1	307513537	NRGWUOBAGSNEOR-UHFFFAOYSA-N	190.149	0.978	0	50	ACAA	
C=CC(=O)NCc1nonc1C	1120461049	VXSOSVHVSMKYKP-UHFFFAOYSA-N	167.168	0.180	0	50	ACAA	
C[C@@]12CC[C@@](C(=O)O)(C1)NC2	1857781152	PGQASGQHKYLEJM-SFYZADRCSA-N	155.197	0.603	0	50	ACAA	
C[C@H]1C[C@@H]1C(N)=O	1730121	FGJUPRFXIMWVNF-IMJSIDKUSA-N	99.133	0.128	0	50	ACAA	
CC1=C(C(=O)O)[C@@H](C(=O)O)CC1	5500424	PTMAUWQVVHTGHB-YFKPBYRVSA-N	170.164	0.882	0	50	ACAA	
NNc1ccc2c(c1)OCO2	19088277	KICYFFZBYGXTAF-UHFFFAOYSA-N	152.153	0.701	0	50	ACAA	in-vitro
Cc1nn2cc(CCN)nc2s1	19088802	ZODLYIRDAZIIQR-UHFFFAOYSA-N	182.252	0.600	0	50	ACAA	in-vitro
Cc1nc(N)nc(OC(C)C)n1	33628348	RPQMOMHWFRSSNW-UHFFFAOYSA-N	168.200	0.549	0	50	ACAA	
CCOC(=O)c1ccc(N)[nH]1	45792907	BZAJPZLNUKGPFS-UHFFFAOYSA-N	154.169	0.774	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)c1cnccn1	72201418	OTAYOVYMOOSNMM-SSDOTTSWSA-N	181.195	0.040	0	50	ACAA	in-vitro
O[C@H]1CCOC[C@@H]1F	84239473	MSXRZCAECMOKSR-WHFBIAKZSA-N	120.123	0.106	0	50	ACAA	in-vitro
COC(=O)N1CC[C@@H](N(C)C)C1	122387246	HJLWHWSPGXFJQI-SSDOTTSWSA-N	172.228	0.389	0	50	ACAA	
C[C@H]1CN[C@H]1C(=O)OC(C)(C)C	143221590	CHMINGUOYGPELA-NKWVEPMBSA-N	171.240	0.936	0	50	ACAA	
CCn1ccnc1[C@@H]1OCC[C@H]1CN	306800482	OQNJTQQWIOKWKH-DTWKUNHWSA-N	195.266	0.939	0	50	ACAA	
CC1(Cc2ncc[nH]2)OCCO1	536957616	LIAAIOMJCMXDMY-UHFFFAOYSA-N	168.196	0.715	0	50	ACAA	
Cc1[nH]nc(O)c1-n1cnc(Cl)n1	825622885	MBSUINNHACJZTE-UHFFFAOYSA-N	199.601	0.658	0	50	ACAA	
C=CC(=O)N(C)Cc1cnn(C)c1C	1338395847	YNMKSGNAMYXLPF-UHFFFAOYSA-N	193.250	0.873	0	50	ACAA	
CC(C)(C)OC(=O)NO	155424	DRDVJQOGFWAVLH-UHFFFAOYSA-N	133.147	0.900	0	50	ACAA	in-vitro
COc1ccc([C@@H](O)C(=O)O)cc1	409303	ITECRQOOEQWFPE-MRVPVSSYSA-N	182.175	0.813	0	50	ACAA	in-vitro
CN1CCCC[C@H]1CCO	2036712	OVMRRCXDBKEQIU-QMMMGPOBSA-N	143.230	0.853	0	50	ACAA	in-vitro
CCOC(=O)c1nnc(N)s1	2506721	YVKRWIVXIPGKTL-UHFFFAOYSA-N	173.197	0.297	0	50	ACAA	in-vitro
O=C1N[C@H]2CCC[C@@H]12	4262580	AXDBIGNYXNSBHV-UHNVWZDZSA-N	111.144	0.285	0	50	ACAA	in-vitro
Cc1nn(C)cc1CN	4298950	VERSVOWJFSHXSI-UHFFFAOYSA-N	125.175	0.187	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)nc(C)n1	11729645	MCFSYMKFEOQWAU-UHFFFAOYSA-N	152.153	0.792	0	50	ACAA	in-vitro
Cc1cncc(N2CCNCC2)n1	12370874	ZQAVHWZTBHGKFK-UHFFFAOYSA-N	178.239	0.195	0	50	ACAA	in-vitro
CCCN1CCC[C@H]1C(=O)O	12480177	CYXLHZVPLXEUPP-ZETCQYMHSA-N	157.213	0.945	0	50	ACAA	
CC(C)Cc1nc(CO)no1	19090776	XQIOAXPQJMYYTK-UHFFFAOYSA-N	156.185	0.760	0	50	ACAA	in-vitro
CN[C@@H](COC)c1ccccn1	19091489	CIVVDUQQGKBETN-VIFPVBQESA-N	166.224	0.989	0	50	ACAA	in-vitro
CCc1nccc(CN)n1	22861491	UEIRIBHCHQFDDF-UHFFFAOYSA-N	137.186	0.498	0	50	ACAA	
C1CO[C@@H]2CCNC[C@H]2C1	24181153	QVUHVUAMDYNYRF-HTQZYQBOSA-N	141.214	0.775	0	50	ACAA	in-vitro
CCOC(=O)c1ccnc(CN)c1	35287418	UOIRVEMYVCNPQJ-UHFFFAOYSA-N	180.207	0.717	0	50	ACAA	in-vitro
C[C@H](C(=O)O)[C@H]1CCCNC1	71773429	SYAXBEMNIXCDBQ-BQBZGAKWSA-N	157.213	0.707	0	50	ACAA	
Cn1cc2cc(C(=O)O)cnc2n1	84302889	JYDFDGVRVUJSOP-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	
NNc1ccc(Br)nn1	104559976	JLKIAAKYEACQJX-UHFFFAOYSA-N	189.016	0.525	0	50	ACAA	
COCCN(C)C#N	144893287	XDGRDNKVJVTAIK-UHFFFAOYSA-N	114.148	0.046	0	50	ACAA	
CO[C@@H]1CC[C@H]1CN	146348347	WPSNXSHPRYDAHQ-NTSWFWBYSA-N	115.176	0.370	0	50	ACAA	
COC(=O)[C@@H]1CCCN(C#N)C1	168226147	KXUYVPWARVOBFD-SSDOTTSWSA-N	168.196	0.352	0	50	ACAA	
CC[C@@H]1CNC[C@@H](C)[S@@]1=O	203762092	HRXGNKLLVIMNOT-XSSZXYGBSA-N	161.270	0.505	0	50	ACAA	in-vitro
C[C@@H](NN)c1ccc(C(=O)O)cc1	211687678	ZIKOQDHMWSGDEP-ZCFIWIBFSA-N	180.207	0.909	0	50	ACAA	
COC(=O)[C@]12[C@@H]3[C@@H]4C(=O)[C@@H]5[C@H]3[C@@H]1[C@@H]5[C@@H]42	247841678	OFERGRUSLLQMDR-IQDNOGIOSA-N	190.198	0.096	0	50	ACAA	
OC[C@@H]1[C@@H]2[C@@H]3C=C[C@@H](O)[C@@H]1C=C[C@@H]23	257346509	NEXMZJXVUAYNDM-RJRBEDEGSA-N	178.231	0.574	0	50	ACAA	
CC1(C(=O)N[C@@H]2CCCNC2)CC1	306452509	GPJPDZQVHYIHTK-MRVPVSSYSA-N	182.267	0.655	0	50	ACAA	
CC(=O)O[C@@H]1CNCCC1(F)F	306934303	DEAOPKWCHWKBQY-ZCFIWIBFSA-N	179.166	0.547	0	50	ACAA	
CCC[C@H]1CNC(=O)[C@@H](C(=O)O)C1	521400678	PCZOSYXMYCHIPZ-RQJHMYQMSA-N	185.223	0.623	0	50	ACAA	
C=CC(=O)NC[C@H]1C[C@@H](OC)C1	708627899	NRFPPMTXSQSCST-OCAPTIKFSA-N	169.224	0.714	0	50	ACAA	
O=C(O)C[C@H]1CC2(CCC2)CN1	1535543757	TUKTVJCOXPQYTJ-ZETCQYMHSA-N	169.224	0.993	0	50	ACAA	
NCC1=NO[C@@H]2[C@H]3CC[C@H](C3)[C@H]12	1857778111	DKAPINHEUZCNLI-HSLWUYEYSA-N	166.224	0.746	0	50	ACAA	
N=c1ccc(-c2cncc(N)n2)c[nH]1	2100482705	RWTXPKDCVZPXEA-UHFFFAOYSA-N	187.206	0.533	0	50	ACAA	
CC(C)C[C@H]1NC(=O)NC1=O	79921	WLRZLHCGXUHRIG-RXMQYKEDSA-N	156.185	0.241	0	50	ACAA	in-vitro
COC(=O)Cc1cccn1C	156541	CGYVDYLHQYNGFC-UHFFFAOYSA-N	153.181	0.741	0	50	ACAA	in-vitro
Cc1nn2c(C)csc2nc1=O	1030738	NQXLJYJMGIMYOS-UHFFFAOYSA-N	181.220	0.768	0	50	ACAA	
N=C(N)NCc1ccc(C(=O)O)cc1	3597283	ZWKIKIJKGFTAAM-UHFFFAOYSA-N	193.206	0.368	0	50	ACAA	in-vitro
CC[C@H](C)N1C[C@@H](C(=O)O)CC1=O	4235138	HHAITVSZLBIGMQ-BQBZGAKWSA-N	185.223	0.718	0	50	ACAA	in-vitro
CCn1cnnc1CNC	19090510	FIFZEXOHPKVYOS-UHFFFAOYSA-N	140.190	0.017	0	50	ACAA	in-vitro
C1C[C@@H]2OCCN[C@@H]2C1	20262967	FVHPPCBSLJVBQR-RQJHMYQMSA-N	127.187	0.527	0	50	ACAA	in-vitro
CC(C)CS(=O)(=O)CCN	26509257	FROXWMDFGKVYPR-UHFFFAOYSA-N	165.258	0.016	0	50	ACAA	in-vitro
COC(=O)[C@H](N)Cc1ccc(F)cc1	31969756	NCSHKOSBEYDZFY-SECBINFHSA-N	197.209	0.869	0	50	ACAA	in-vitro
O=C(O)Cc1ccc(F)cn1	35569918	GNZVAIZIJBXHHD-UHFFFAOYSA-N	155.128	0.848	0	50	ACAA	in-vitro
CN(C)C(=O)c1ccc(Cl)nn1	37485532	GWMVZQMITYLUFP-UHFFFAOYSA-N	185.614	0.832	0	50	ACAA	
Cc1cc(C(=O)O)c[nH]c1=O	67175879	RZMBPQCQDHMSEW-UHFFFAOYSA-N	153.137	0.382	0	50	ACAA	in-vitro
Nc1ccnn2cccc12	72194110	RZDNUSWOUZKGEC-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	
Cc1ccc(C=O)c(N)n1	76914419	RPFQGCDZCNDOIO-UHFFFAOYSA-N	136.154	0.785	0	50	ACAA	
COc1ccccc1C(=O)CN	95875840	ZXGZVVIXXFTIIG-UHFFFAOYSA-N	165.192	0.837	0	50	ACAA	
CC1(C)CC[C@@H](N)CO1	96032266	MJSLAFYBMVDJDK-ZCFIWIBFSA-N	129.203	0.903	0	50	ACAA	
Cn1cnc2cc(N)ccc2c1=O	238522666	OLFJTHSBXSOVEO-UHFFFAOYSA-N	175.191	0.516	0	50	ACAA	
COC(=O)C(C)(C)n1ccc(N)n1	407986185	JFEOAQIGJYIYAB-UHFFFAOYSA-N	183.211	0.373	0	50	ACAA	
COc1nc(C(F)(F)F)nn1C	1848350203	MKRXQXSPTVDBNC-UHFFFAOYSA-N	181.117	0.843	0	50	ACAA	
FC(F)C1=NO[C@@H]2CNC[C@@H]12	1857779422	PXGJWLMIESDCDL-QWWZWVQMSA-N	162.139	0.226	0	50	ACAA	
C[C@@]1(O)C[C@H]2C[C@@H]1CN2	1857784261	ZYAUPZLANAXOPX-FSDSQADBSA-N	127.187	0.119	0	50	ACAA	
OC[C@H]1[C@H](CO)C1(Cl)Cl	77626	AUOAVOUVRZCQEQ-IMJSIDKUSA-N	171.023	0.391	0	50	ACAA	
Cc1cn[nH]c1	897288	RIKMMFOAQPJVMX-UHFFFAOYSA-N	82.106	0.718	0	50	ACAA	fda
CCCCNCCCN	1663833	MIFWXJNZWLWCGL-UHFFFAOYSA-N	130.235	0.725	0	50	ACAA	
Cc1cc(S(=O)(=O)O)cnc1N	1792825	CKKHWWIMOQYJAT-UHFFFAOYSA-N	188.208	0.219	0	50	ACAA	
OCCCc1cn[nH]c1	2385076	LGBRAJDGWUXFBO-UHFFFAOYSA-N	126.159	0.335	0	50	ACAA	in-vitro
CCCC[C@H](NC)C(=O)O	2389619	FPDYKABXINADKS-LURJTMIESA-N	145.202	0.849	0	50	ACAA	in-vitro
COc1cccnc1C=O	2548007	GHKILJGWQPBQGL-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
C=CN(C)C(C)=O	3860745	PNLUGRYDUHRLOF-UHFFFAOYSA-N	99.133	0.608	0	50	ACAA	in-vitro
OC[C@@H]1Cc2ccccc2O1	3882757	ITMGMSZDAOAVNO-QMMMGPOBSA-N	150.177	0.982	0	50	ACAA	in-vitro
Cc1ccc(C)n1CC(N)=O	6784769	AAIDGDSKTHHHQM-UHFFFAOYSA-N	152.197	0.590	0	50	ACAA	
NC(=O)C1CC=CC1	15021095	XVPVECZALBQBJX-UHFFFAOYSA-N	111.144	0.438	0	50	ACAA	in-vitro
CN1CC[C@H]2CNC[C@@H]2C1	18505183	BNLKJYVQFIOOTE-JGVFFNPUSA-N	140.230	0.158	0	50	ACAA	in-vitro
N[C@H](CO)Cc1ccc(F)cc1F	21985596	ZHGQLWQGUPOTAI-QMMMGPOBSA-N	187.189	0.827	0	50	ACAA	
CN1CCN(Cn2cccn2)CC1	22594015	STCIOXWDMKJGAH-UHFFFAOYSA-N	180.255	0.088	0	50	ACAA	
CC(C)N1CCCNCC1	22916924	XEGFJPJTBTYPNB-UHFFFAOYSA-N	142.246	0.690	0	50	ACAA	in-vitro
c1cnc([C@@H]2CCCN2)cn1	26461199	BWILWNGVMGQILB-ZETCQYMHSA-N	149.197	0.901	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)Cc1ccccn1	59796866	DMDWQEOYYRXMOC-SECBINFHSA-N	194.234	0.515	0	50	ACAA	in-vitro
CC(C)(C)[S@@](=O)N1CC12COC2	71766883	FHCANTYZNAHYTO-ACGXKRRESA-N	189.280	0.533	0	50	ACAA	in-vitro
Nc1ncc(C=O)c(C(F)(F)F)n1	95830918	UEYUFRGXJMIMFX-UHFFFAOYSA-N	191.112	0.890	0	50	ACAA	
C[C@H](OCCN(C)C)C(=O)O	134028755	KTZGAIJFEMRSTO-LURJTMIESA-N	161.201	0.038	0	50	ACAA	
Nc1cc2c(cc1O)OCO2	165366200	WKIAAADIDJKFJA-UHFFFAOYSA-N	153.137	0.703	0	50	ACAA	
COC(=O)[C@@H]1CNCC1(F)F	215515429	AOIBLFGAAQOEJP-BYPYZUCNSA-N	165.139	0.014	0	50	ACAA	
COC(=O)[C@@H]1Cc2c(O)cccc2N1	215989553	MDOBAIQGRXOKAG-QMMMGPOBSA-N	193.202	0.902	0	50	ACAA	
NC1(C(=O)O)CC(C(F)(F)F)C1	238608069	LYMKAFXTEMWUOU-UHFFFAOYSA-N	183.129	0.741	0	50	ACAA	
OCCN[C@@H]1C[C@H]2CC[C@H]1C2	238853028	HXPVIWHGRGOQSH-XHNCKOQMSA-N	155.241	0.757	0	50	ACAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]3O[C@@H]3C[C@@H]12	254797806	HZGOREPCCSVKGA-RKSCPOPVSA-N	166.220	0.791	0	50	ACAA	
OC[C@@H]1CCCN(C(=S)S)C1	725375038	YGGFYDORQBERGK-ZCFIWIBFSA-N	191.321	0.905	0	50	ACAA	
O=C(O)c1cnc([C@@H]2CCCN2)nc1	757069722	IGCWYTMDOKTHEI-ZETCQYMHSA-N	193.206	0.599	0	50	ACAA	
C[C@H](N)[C@H](O)c1cccc(O)c1	1695	WXFIGDLSSYIKKV-RCOVLWMOSA-N	167.208	0.773	0	50	ACAA	world
CC1(C)N[C@@H](C(=O)O)CS1	39540	OCQICQZUUHJWGZ-SCSAIBSYSA-N	161.226	0.512	0	50	ACAA	in-vitro
NC(=O)NC(=O)NC1CCCCC1	243916	XWASRFJIGLFAAZ-UHFFFAOYSA-N	185.227	0.697	0	50	ACAA	
CNc1cncc(C(=O)O)n1	333049	OAJBFQZGHAGOAJ-UHFFFAOYSA-N	153.141	0.217	0	50	ACAA	in-vitro
Cc1n(C)c2cccnc2[n+]1C	444791	DMQUNXGEAFOPDU-UHFFFAOYSA-N	162.216	0.706	0	50	ACAA	
O=Cc1ccc(O)cn1	1716571	HSODMUBHOXGNNQ-UHFFFAOYSA-N	123.111	0.600	0	50	ACAA	in-vitro
COc1cc([C@H](N)CCO)ccc1O	12649974	NMCXYQGDNZAPBW-MRVPVSSYSA-N	197.234	0.783	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@]1(F)Cl	16159866	FOAOSDYEDASXTN-ZAFYKAAXSA-N	138.525	0.996	0	50	ACAA	
CC[C@@H](OC)C(=O)O	19091086	GVSTYPOYHNVKHY-SCSAIBSYSA-N	118.132	0.496	0	50	ACAA	in-vitro
CC[C@@H]1CNC(=O)C1	19091880	ZBCUGJNJBOSHIA-YFKPBYRVSA-N	113.160	0.533	0	50	ACAA	in-vitro
NCc1cnc2ccccn12	19093493	HMKNKWJIRCGBBP-UHFFFAOYSA-N	147.181	0.793	0	50	ACAA	in-vitro
O=c1ccc2c([nH]1)CCNC2	39953813	JCJJNHQIUYSATB-UHFFFAOYSA-N	150.181	0.021	0	50	ACAA	in-vitro
CN1CC[C@@H](CCO)C1	81914588	HRVHWDLLWKMHNT-ZETCQYMHSA-N	129.203	0.321	0	50	ACAA	in-vitro
CCc1c(C)n2nccc2[nH]c1=O	129033909	HDSFWRUTPUFXRH-UHFFFAOYSA-N	177.207	0.893	0	50	ACAA	
CC1=NNC(=O)C[C@H]1C	142043083	FGEANSWWJRZKDX-SCSAIBSYSA-N	126.159	0.518	0	50	ACAA	
CCN1CC[C@H]2NCCO[C@@H]2C1	170663889	PNEKHLPPHFHBOC-RKDXNWHRSA-N	170.256	0.069	0	50	ACAA	
CC1(C)CCNC[C@H]1CO	215152361	WEBCVDFSBQPQLS-ZETCQYMHSA-N	143.230	0.614	0	50	ACAA	
NC1(C(=O)O)CC(C2CCC2)C1	1772770276	GYZYVJVUVMHMEJ-UHFFFAOYSA-N	169.224	0.979	0	50	ACAA	
COC(=O)C1CC2(CC[C@H](CN)O2)C1	1857783848	ACGKVEDAIILCHU-CCNFQMFXSA-N	199.250	0.446	0	50	ACAA	
Cc1ncc(CO)c(C=O)c1O	120249	RADKZDMFGJYCBB-UHFFFAOYSA-N	167.164	0.400	0	50	ACAA	endogenous,world
O=C(O)CCC1=NNC(=O)CC1	180523	BDGYTUXXYSPFCF-UHFFFAOYSA-N	170.168	0.117	0	50	ACAA	in-vitro
O=C(O)c1ccc2c(c1)C(=O)NC2=O	190291	ARRQNZZBVOIEQQ-UHFFFAOYSA-N	191.142	0.268	0	50	ACAA	
Cn1ccnc1SCC(=O)O	336271	AGPAPZHHJYBAGE-UHFFFAOYSA-N	172.209	0.597	0	50	ACAA	in-vitro
C[C@@H](O)C(C)(C)CO	393995	QXKKYNIWAYERHT-RXMQYKEDSA-N	118.176	0.386	0	50	ACAA	
COC(=O)c1cc(O)c(OC)cc1O	398737	QPFXZHDNFHBICB-UHFFFAOYSA-N	198.174	0.893	0	50	ACAA	
OC[C@@H](O)COc1ccccc1	409168	FNQIYTUXOKTMDM-MRVPVSSYSA-N	168.192	0.419	0	50	ACAA	in-vitro
Nn1c(S)nnc1-c1ccncc1	509439	LHSIJUVRXSETDR-UHFFFAOYSA-N	193.235	0.343	0	50	ACAA	in-vitro
C[C@H](O)C1CC1	1708355	DKKVKJZXOBFLRY-BYPYZUCNSA-N	86.134	0.777	0	50	ACAA	in-vitro
CCN(C)CC	2034401	GNVRJGIVDSQCOP-UHFFFAOYSA-N	87.166	0.958	0	50	ACAA	in-vitro
Oc1cn(-c2ccccc2)nn1	4218298	AKEMHTSFDJVQSC-UHFFFAOYSA-N	161.164	0.973	0	50	ACAA	in-vitro
Sc1nc(S)c2nc[nH]c2n1	4262596	VQPMXSMUUILNFZ-UHFFFAOYSA-N	184.249	0.930	0	50	ACAA	in-vitro
CNCCN1CCCCC1	19685464	KCAUHAHOMIRXAN-UHFFFAOYSA-N	142.246	0.692	0	50	ACAA	in-vitro
Cc1nc[nH]c1CC(=O)O	20438965	BINCHKHDIQXADS-UHFFFAOYSA-N	140.142	0.345	0	50	ACAA	in-vitro
NCc1n[nH]c2ncccc12	24553257	RPCRJEFBBHEMAP-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	
CC[C@@]1(C(=O)O)CCCCN1	34302684	HXDSPBCJEQJDSB-QMMMGPOBSA-N	157.213	0.993	0	50	ACAA	in-vitro
COC(=O)c1ccnc(CN)c1	35269698	SJROINROTNRUMX-UHFFFAOYSA-N	166.180	0.327	0	50	ACAA	in-vitro
CNS(=O)(=O)C(F)(F)F	37465052	IJOCNCZJDBTBIP-UHFFFAOYSA-N	163.120	0.055	0	50	ACAA	in-vitro
COC(=O)c1ccc(N(C)C)nc1	38537025	TZAXGDYSEPXZJF-UHFFFAOYSA-N	180.207	0.934	0	50	ACAA	in-vitro
FC1(F)C[C@H]2CNCCN2C1	39957302	WRZOXGCZOWTRIE-LURJTMIESA-N	162.183	0.299	0	50	ACAA	in-vitro
CO[C@H]1CCCNCC1	44682196	MBGKJOCBUBJWCC-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
COc1nc(Br)nn1C	66324838	TXZONKWHJWNMDM-UHFFFAOYSA-N	192.016	0.586	0	50	ACAA	
COC(=O)[C@H]1CC[C@@H](C)NC1	77011642	AJUGGHOVBBTHCD-RQJHMYQMSA-N	157.213	0.548	0	50	ACAA	in-vitro
FC(F)OC[C@H]1CCNC1	158846539	VMUMALCEPHRWIF-YFKPBYRVSA-N	151.156	0.835	0	50	ACAA	in-vitro
CC1(C)[C@H](O)[C@@H]2CCO[C@H]21	216330008	HASPJWYKJWCIDG-RRKCRQDMSA-N	142.198	0.792	0	50	ACAA	in-vitro
Cn1nccc1[C@H](N)C(F)F	236086465	LDYRBVUTRGNBDX-YFKPBYRVSA-N	161.155	0.685	0	50	ACAA	
Cc1cc(CC[C@@]2(O)CCNC2)on1	238523775	WKKNKNYUIKDKIQ-SNVBAGLBSA-N	196.250	0.640	0	50	ACAA	
O=C(O)[C@@H]1CC[C@@H]1F	238853973	LYQXOYIXLKILCQ-DMTCNVIQSA-N	118.107	0.819	0	50	ACAA	
Cc1cnc(N)nc1[C@H]1CCCN1	242648971	RNSVCMLKYYOQGL-SSDOTTSWSA-N	178.239	0.792	0	50	ACAA	
CS(=O)(=O)[C@H]1CC[C@@H](N)CC1	1536221392	AQVBQDPPRIPJIW-KNVOCYPGSA-N	177.269	0.301	0	50	ACAA	
O=C(O)[C@H]1CNCCC12CCC2	1554713291	XCDVWEBCBQJRKC-SSDOTTSWSA-N	169.224	0.851	0	50	ACAA	
C1CO[C@]2(CCN1)CCSC2	1772718165	WFHPTGMICMGDKE-MRVPVSSYSA-N	173.281	0.872	0	50	ACAA	
CC(=O)OC(C)OC(C)=O	1648271	ACKALUBLCWJVNB-UHFFFAOYSA-N	146.142	0.459	0	50	ACAA	
CSc1ncc(CO)c(N)n1	1666765	XLVOWGDFXAVSFE-UHFFFAOYSA-N	171.225	0.273	0	50	ACAA	in-vitro
COC(=O)[C@@H](C)C(C)=O	1729180	NDTWZHURUDSPQV-BYPYZUCNSA-N	130.143	0.385	0	50	ACAA	in-vitro
CNC(=O)COc1ccccc1	1750047	HBEOLDIEIBRCNI-UHFFFAOYSA-N	165.192	0.811	0	50	ACAA	
COC(=O)[C@H]1CCC(=O)C1	2048040	KTGCFXSELRVRFH-YFKPBYRVSA-N	142.154	0.529	0	50	ACAA	in-vitro
CCCCS(=O)(=O)CCCO	2172926	VECDOADWWZLTHR-UHFFFAOYSA-N	180.269	0.584	0	50	ACAA	
CCC[C@]1(C(=O)O)CCCN1	2527730	RMRLLCGMNPGCRH-MRVPVSSYSA-N	157.213	0.993	0	50	ACAA	
Cc1cc(C)n(CCC(=O)O)n1	2568846	PKTDVEIIOHCFMB-UHFFFAOYSA-N	168.196	0.975	0	50	ACAA	in-vitro
C[C@@H](N)Cc1cnc[nH]1	3872814	XNQIOISZPFVUFG-RXMQYKEDSA-N	125.175	0.299	0	50	ACAA	world
Cc1cc(C(=O)O)c(C(=O)O)c(O)n1	8627857	NRDIWFNIJGTANY-UHFFFAOYSA-N	197.146	0.492	0	50	ACAA	in-vitro
Cc1cc2c(c(=O)[nH]1)C(=O)OC2	16943552	SLSNRHKXUKXMGH-UHFFFAOYSA-N	165.148	0.354	0	50	ACAA	
Nc1cc(=O)[nH]c(=S)[nH]1	17989085	YFYYRKDBDBILSD-UHFFFAOYSA-N	143.171	0.015	0	50	ACAA	in-vitro
Cc1cc(CN2CCNCC2)on1	19230100	IICSMQOSSHSZLK-UHFFFAOYSA-N	181.239	0.388	0	50	ACAA	in-vitro
Cc1noc([C@H](C)N)n1	20439894	VZKFDBDBHDMKHK-VKHMYHEASA-N	127.147	0.398	0	50	ACAA	in-vitro
N[C@H](CCC(=O)O)C(F)(F)F	21981522	FMHFLFRQGOQLBU-GSVOUGTGSA-N	171.118	0.741	0	50	ACAA	
CC(C)[C@H](CN)N1CCOCC1	22921483	KUZCEYDTUIJKLG-VIFPVBQESA-N	172.272	0.302	0	50	ACAA	in-vitro
NC(=S)C(F)F	36533269	KTMOUVPMUKSMJP-UHFFFAOYSA-N	111.116	0.538	0	50	ACAA	in-vitro
NC(=O)c1cccc2cn[nH]c12	39065539	ZWZKHJQCLZIUIT-UHFFFAOYSA-N	161.164	0.662	0	50	ACAA	in-vitro
COCCOC[C@H]1CCNC1	42771605	OYMPLWUGFWDEPK-QMMMGPOBSA-N	159.229	0.259	0	50	ACAA	in-vitro
C/C=C/[C@H](C)CNC(N)=O	43761719	JIFFEHLOEAGROZ-YUDCMIJISA-N	142.202	0.867	0	50	ACAA	
COCc1nnc(S)[nH]1	48631383	YIMAHMOQUGYTKN-UHFFFAOYSA-N	145.187	0.240	0	50	ACAA	
N[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2	101021335	VFQPATLMWOXSLQ-XAMCCFCMSA-N	167.208	0.611	0	50	ACAA	
CCOC(=O)[C@@]12CNC[C@H]1C2	103524165	KYOYTSMQIIGIRI-SVRRBLITSA-N	155.197	0.159	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@@H]2CCCCN2C1	885709461	DBFAMKTUFRFNTN-ZJUUUORDSA-N	194.278	0.915	0	50	ACAA	
O=C1N[C@@H]2C(C(F)(F)F)=C[C@H]12	1857785547	WQWRIRVYMMRDQW-OKKQSCSOSA-N	163.098	0.603	0	50	ACAA	
OCCN1CCCC1	388750	XBRDBODLCHKXHI-UHFFFAOYSA-N	115.176	0.075	0	50	ACAA	in-vitro
CC(C)Nc1nc(N)nc(Cl)n1	896284	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	187.634	0.928	0	50	ACAA	endogenous,in-man
COc1nc(Cl)nc(OC)n1	1067806	GPIQOFWTZXXOOV-UHFFFAOYSA-N	175.575	0.542	0	50	ACAA	in-vitro
O=C(O)C1CCC(CO)CC1	2383254	VQMIUUBKKPIDBN-UHFFFAOYSA-N	158.197	0.870	0	50	ACAA	in-vitro
ClN1CCOCC1	2384262	ILNGCUVXLQVDTC-UHFFFAOYSA-N	121.567	0.472	0	50	ACAA	
N=C(N)c1cccc(CN)c1	2549343	IXEKVJHHZCSSAI-UHFFFAOYSA-N	149.197	0.429	0	50	ACAA	in-vitro
CC(=O)NCn1nnc2ccccc21	3164336	HKSKZFRZPZVRCQ-UHFFFAOYSA-N	190.206	0.525	0	50	ACAA	
COCCC(=O)N(C)C	5957252	LBVMWHCOFMFPEG-UHFFFAOYSA-N	131.175	0.111	0	50	ACAA	
CCn1ccnc1CN	19088669	XAKAVKFLXVMKJT-UHFFFAOYSA-N	125.175	0.362	0	50	ACAA	in-vitro
CCN[C@H](C)CCO	19092121	AXCSUIBUZBQBGT-ZCFIWIBFSA-N	117.192	0.367	0	50	ACAA	in-vitro
CO[C@@H]1CCC[C@H]1N	19261620	PRXWOOCEFBBQCR-PHDIDXHHSA-N	115.176	0.513	0	50	ACAA	
COC(=O)C1=CCN(C)CC1	24737696	SVXZBICQLNEMLC-UHFFFAOYSA-N	155.197	0.421	0	50	ACAA	in-vitro
COC(=O)Cc1ccncn1	39120996	STIMNXVCLRQRAI-UHFFFAOYSA-N	152.153	0.192	0	50	ACAA	in-vitro
N=C(N)Sc1cccc(N)n1	514250994	ZNRSMCJCDPSXBA-UHFFFAOYSA-N	168.225	0.649	0	50	ACAA	
CC(C)OC[C@@H](N)C(C)(C)O	958528315	MKRAOJPYMBHWRP-SSDOTTSWSA-N	161.245	0.510	0	50	ACAA	
C[C@H]1C[C@H](C(=O)O)CCS1(=O)=O	1772717677	WJGPPSANQXLPMY-NTSWFWBYSA-N	192.236	0.284	0	50	ACAA	
O=c1[nH]nc(-c2ccc(O)cc2)o1	1717613	WAVMOUMHFJLVIA-UHFFFAOYSA-N	178.147	0.736	0	50	ACAA	
CCOC(=O)[C@H](C)CN	2511920	XBEVGFLLWVWHCF-RXMQYKEDSA-N	131.175	0.144	0	50	ACAA	in-vitro
COc1cccc([C@@H](O)CN)c1	2554003	YQMQTEJARSWZPZ-VIFPVBQESA-N	167.208	0.687	0	50	ACAA	in-vitro
OCCOc1cccc(O)c1	2566014	KKOWMCYVIXBCGE-UHFFFAOYSA-N	154.165	0.763	0	50	ACAA	
C[C@@H](C(=O)O)N1C[C@@H](C)O[C@H](C)C1	11798213	MXAGXWIBRZPNRW-PRJMDXOYSA-N	187.239	0.569	0	50	ACAA	
CCNCc1cnn(C)c1	11920296	WODLNVYLYQXAOH-UHFFFAOYSA-N	139.202	0.530	0	50	ACAA	in-vitro
CC1=NO[C@@H](C(=O)O)C1	13483711	ADUZMHIDLNHECM-SCSAIBSYSA-N	129.115	0.236	0	50	ACAA	in-vitro
Cc1ccc2c(c1)[C@H](N)C(=O)N2	15635534	FUHGCDMBTBHYJA-QMMMGPOBSA-N	162.192	0.947	0	50	ACAA	in-vitro
CNCc1noc(C2CC2)n1	19090183	ICDWOXKTCNBLBQ-UHFFFAOYSA-N	153.185	0.666	0	50	ACAA	in-vitro
Nc1cc(N2CCOCC2)ccn1	20357569	KEQRMEXRBFYCCN-UHFFFAOYSA-N	179.223	0.500	0	50	ACAA	in-vitro
Oc1n[nH]c2cccnc12	25924244	XBVTWEMNKKHPEH-UHFFFAOYSA-N	135.126	0.664	0	50	ACAA	in-vitro
CCC[C@@H](NC)C(=O)O	34627049	HCPKYUNZBPVCHC-RXMQYKEDSA-N	131.175	0.459	0	50	ACAA	
Cc1cc(O)cnc1N	35569723	OXPMCPDHBXRBBW-UHFFFAOYSA-N	124.143	0.678	0	50	ACAA	in-vitro
Cc1oncc1CO	40435235	NRKINZVWZUPBPP-UHFFFAOYSA-N	113.116	0.475	0	50	ACAA	in-vitro
COC(=O)c1cc(C(=O)O)ccn1	72294353	MAFJOMAYYKSZOS-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	in-vitro
CC1(C)CNC(=O)CC(C)(C)N1[O]	100289065	FSPLIGGHUILVMZ-UHFFFAOYSA-N	185.247	0.711	0	50	ACAA	
CNC(=O)c1cnc2[nH]cnc2c1	118589927	OCTOVJIETVWNNY-UHFFFAOYSA-N	176.179	0.318	0	50	ACAA	
N#C[C@@]12CNC[C@@H]1C2	143415130	ZMMHJHWUKIEUJA-WDSKDSINSA-N	108.144	0.119	0	50	ACAA	
Cc1nc([S@@](=O)O)cn1C	167483613	JJQIQXHQVFUEKV-UHFFFAOYSA-N	160.198	0.309	0	50	ACAA	
C[C@@H]1CC[C@@H]2C(=O)NC(=O)[C@H]2C1	245229478	YUNIXGFUHWNUIZ-VQVTYTSYSA-N	167.208	0.695	0	50	ACAA	
CN(C)[C@H]1C[C@@H](N)C1(C)C	307667894	POOAEGFASWJIKL-RQJHMYQMSA-N	142.246	0.674	0	50	ACAA	
CCNC(=O)NC[C@@](C)(N)CC	725254911	JOPAOMHYJBRZTK-QMMMGPOBSA-N	173.260	0.433	0	50	ACAA	
C[C@@H]1CO[C@@H](CC(=O)O)CO1	1875354548	IJORPBFLVXXKES-RITPCOANSA-N	160.169	0.265	0	50	ACAA	
CCOc1nc(C)nc(NC)n1	292166	RTHVRVKIJCPJDU-UHFFFAOYSA-N	168.200	0.620	0	50	ACAA	
Cc1ccc[n+]([O-])c1	331883	DMGGLIWGZFZLIY-UHFFFAOYSA-N	109.128	0.628	0	50	ACAA	in-vitro
CC1(C)CC(=O)NC1=O	1706867	JVQHRYVXOWBSNS-UHFFFAOYSA-N	127.143	0.059	0	50	ACAA	in-vitro
Cc1cnc(N)cn1	1757519	ZNQOALAKPLGUPH-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
CCOc1ncnc2[nH]cnc12	14982798	BMLKPGJBYUTIHT-UHFFFAOYSA-N	164.168	0.752	0	50	ACAA	in-vitro
CNCc1nc(-c2cccnc2)no1	19089552	VRUSPWZQRCPPHC-UHFFFAOYSA-N	190.206	0.851	0	50	ACAA	in-vitro
Cn1ccnc1CCCN	44279983	RBLFLGWPHLVQCB-UHFFFAOYSA-N	139.202	0.311	0	50	ACAA	
CN1C(=O)[C@H]2CC=CC[C@@H]21	45069913	WIDKLMUZSPAVEX-BQBZGAKWSA-N	137.182	0.793	0	50	ACAA	
NC[C@@H]1CCC[C@@H](N)C1	49588205	OEFAIWKFALHMEY-RNFRBKRXSA-N	128.219	0.463	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H](N)CCN1C	49694172	BVVHNDKLDKPYCI-RQJHMYQMSA-N	128.219	0.428	0	50	ACAA	in-vitro
Nc1nc2cccc(Cl)n2n1	66054839	RCCCLZDQZNFDGK-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
CC(C)N1CCCNC1=O	71774379	YSGULFMLWSBIOL-UHFFFAOYSA-N	142.202	0.810	0	50	ACAA	
C[C@@H]1CC2(CCN1)OCCO2	95644179	LUZJZZUAMGFJKW-SSDOTTSWSA-N	157.213	0.501	0	50	ACAA	in-vitro
OC[C@@H]1C[C@@H]2CC[C@H](C1)N2	100073693	LONCBIYESAZYOB-RNLVFQAGSA-N	141.214	0.509	0	50	ACAA	in-vitro
O=C1[C@H]2C[C@@H]2C(=O)[C@@H]2C[C@H]12	101048346	UUQZQLOXWOXPCR-OMMKOOBNSA-N	136.150	0.410	0	50	ACAA	
C1CCN(C2[C@@H]3CNC[C@@H]23)C1	118872864	RULHAHRMDKTQFQ-HTQZYQBOSA-N	152.241	0.300	0	50	ACAA	
N#C[C@@]12CNC[C@H]1C2	143414751	ZMMHJHWUKIEUJA-RITPCOANSA-N	108.144	0.119	0	50	ACAA	
O=C1NCC[C@]12CCCC21OCCO1	169794957	PQHIVTSPVONKMJ-SECBINFHSA-N	197.234	0.420	0	50	ACAA	
COC(=O)N1CCC2(CC1)CNC2	218530946	VDHPVDFWOWHPPY-UHFFFAOYSA-N	184.239	0.438	0	50	ACAA	
O[C@H]1CNC2(CCCC2)C1	221139122	YKYSATZNGNIOOI-SSDOTTSWSA-N	141.214	0.653	0	50	ACAA	
COC(=O)[C@](N)(C1CC1)C(F)(F)F	257841255	MFHBTUPGKIQGDD-ZCFIWIBFSA-N	197.156	0.829	0	50	ACAA	
CC(C)NC(=O)N[C@H]1CC[C@H](N)CC1	306326085	IINGEPDSHRMVNH-KYZUINATSA-N	199.298	0.964	0	50	ACAA	
N[C@@H](c1ccccc1)C1(O)COC1	958528308	MDKKLRFOOBYPLM-VIFPVBQESA-N	179.219	0.448	0	50	ACAA	
CNC(=O)C(C)(C)Cc1cnn[nH]1	1875292658	OSOACEARFBOPIO-UHFFFAOYSA-N	182.227	0.119	0	50	ACAA	
Cn1cccc1CN	158567	GGCBARJYVAPZJQ-UHFFFAOYSA-N	110.160	0.484	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@H]1C(=O)O	404804	SUSAGCZZQKACKE-ZXZARUISSA-N	144.126	0.182	0	50	ACAA	
CCOC(=O)CN(C)C(=O)OCC	1662499	VSHIEHLQVBVEMG-UHFFFAOYSA-N	189.211	0.638	0	50	ACAA	
CCNC(=S)NCC	3875742	FLVIGYVXZHLUHP-UHFFFAOYSA-N	132.232	0.490	0	50	ACAA	in-vitro
NCCc1cn2c(n1)SCC2	3883057	HEUAPDKVMDTFEX-UHFFFAOYSA-N	169.253	0.490	0	50	ACAA	in-vitro
O=[S@@](O)O[C@H](O)c1ccccn1	5572597	ILZKBZJNRBAFHJ-LURJTMIESA-N	189.192	0.226	0	50	ACAA	
O=C1NCCc2ccccc21	5603571	YWPMKTWUFVOFPL-UHFFFAOYSA-N	147.177	0.973	0	50	ACAA	in-vitro
CC(C)CN1CCc2nncn2CC1	12126487	QGTORKYTLDJRDS-UHFFFAOYSA-N	194.282	0.792	0	50	ACAA	
Cc1nc(CO)c[nH]1	12336500	MQRMTENGXFRETM-UHFFFAOYSA-N	112.132	0.210	0	50	ACAA	
OCCN(CCO)C1CCCCC1	15042740	HHPDFYDITNAMAM-UHFFFAOYSA-N	187.283	0.606	0	50	ACAA	
C[P@](=O)(O)CCCN	20028798	NHVRIDDXGZPJTJ-UHFFFAOYSA-N	137.119	0.235	0	50	ACAA	in-vivo
N[C@H]1COC[C@@H]1N1CCCCC1	29866010	LIVAHWSHBPBTDT-IUCAKERBSA-N	170.256	0.198	0	50	ACAA	in-vitro
C[C@@]1(N)CCCC[C@@H]1C(=O)O	32098948	QGQOGLOVEDHNKE-HTRCEHHLSA-N	157.213	0.979	0	50	ACAA	in-vitro
Nc1cccc(N)c1O	32150081	XBQYRNRIHZDZPK-UHFFFAOYSA-N	124.143	0.557	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)c(N)cn1	39066258	BXOBZGPEZABVEA-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
COC(=O)C[C@H](N)C1CC1	51690869	DBXORJHKYZODNO-LURJTMIESA-N	143.186	0.287	0	50	ACAA	in-vitro
C[C@H](CCO)n1ccnc1	78691214	QTJLEPMTRUKCCL-SSDOTTSWSA-N	140.186	0.827	0	50	ACAA	
CCOC(=O)[C@]1(C)C[C@H](N)C1	103536690	NKIDITHWVZAHFD-FKQCQYRASA-N	157.213	0.677	0	50	ACAA	
COC(=O)c1ccc(C(N)=O)c(N)c1	113230670	ABCYXYQIRIBFPU-UHFFFAOYSA-N	194.190	0.154	0	50	ACAA	
C1=C(c2cc[nH]n2)CCNC1	145543645	QGSWXBWLJULRPH-UHFFFAOYSA-N	149.197	0.786	0	50	ACAA	
Cc1nc(C(C)(C)CN)n[nH]1	167977071	VVMUXKXUTWVUBL-UHFFFAOYSA-N	154.217	0.349	0	50	ACAA	
C[C@H]1NC[C@H]1NC(=O)OC(C)(C)C	197355804	LXXPLHYWFLINDJ-RNFRBKRXSA-N	186.255	0.871	0	50	ACAA	
CC1(C)NCC[C@H]1N1CCOCC1	205361491	LEESGEVWDFMPMM-SECBINFHSA-N	184.283	0.459	0	50	ACAA	
COC(C[C@@H]1CCCNC1)OC	238340012	QLCWETXPKXSRFR-QMMMGPOBSA-N	173.256	0.995	0	50	ACAA	
O=C1C[C@@]2(CCCNCC2)CN1	238637484	XAZDNUBVYZUXAS-VIFPVBQESA-N	168.240	0.266	0	50	ACAA	
C1COC2(C[C@H]3O[C@@H]3C2)O1	514287139	UVCABEDLUSSYQX-PHDIDXHHSA-N	142.154	0.291	0	50	ACAA	
COC(=O)C1(C)CC(CO)C1	606302334	FSYRWZCKDFWTQG-UHFFFAOYSA-N	158.197	0.568	0	50	ACAA	
COc1cn(C)nc1[C@@H](C)N	669367694	KBDQOXQHIDINAG-RXMQYKEDSA-N	155.201	0.448	0	50	ACAA	
C=CC(=O)N1CC[C@@H](c2ncon2)C1	1776005062	ZDYGQRKCQVCXPU-SSDOTTSWSA-N	193.206	0.572	0	50	ACAA	
O=C1[C@H]2C[C@H]3C(=O)[C@@H]4[C@@H]1[C@@H]2[C@@H]43	2134791434	DQCIPBQVGZUVCY-OUIVRQFQSA-N	148.161	0.266	0	50	ACAA	
Cc1cccc(CO)n1	164076	JLVBSBMJQUMAMW-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
CC(F)(F)CN	2559572	JOYPNXSNFIDVPN-UHFFFAOYSA-N	95.092	0.600	0	50	ACAA	in-vitro
C[C@H]1CCNC1=O	5226942	AOCWQPKHSMJWPL-BYPYZUCNSA-N	99.133	0.142	0	50	ACAA	
CCOC(=O)NOC	12336341	YBURKGRQNJPCSW-UHFFFAOYSA-N	119.120	0.294	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC(=O)N(CC2CC2)C1	12879812	ZYOBEVSXRVFHEX-ZETCQYMHSA-N	183.207	0.330	0	50	ACAA	
O=C(O)c1cn2ncccc2n1	16124657	ONVUCPOYNIOJFY-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
COCC[C@@H]1CNCCO1	19090938	JNWROOKZZWOBBE-SSDOTTSWSA-N	145.202	0.011	0	50	ACAA	in-vitro
O=C(O)c1cccnc1-n1ccnc1	19255613	VOVAQGOCBYJSHC-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	
N[C@@H]1CCOc2cccnc21	20974560	WBEVIMZYSNHMAN-ZCFIWIBFSA-N	150.181	0.864	0	50	ACAA	in-vitro
CN1CCC(CN2CCNCC2)CC1	22029046	VGEQUMWEQWWIJT-UHFFFAOYSA-N	197.326	0.233	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCC[C@H](O)C1	33804920	JBZDHFKPEDWWJC-WDSKDSINSA-N	144.170	0.622	0	50	ACAA	in-vitro
O=c1[nH]ccc2c1cnc1ccnn12	36719744	UZIKPIHZEPEKNM-UHFFFAOYSA-N	186.174	0.571	0	50	ACAA	
FC1(F)[C@@H]2CNC[C@@H]21	39326141	GHBUVDSNXSMDMM-ZXZARUISSA-N	119.114	0.471	0	50	ACAA	in-vitro
CCC1(N)COC1	82828796	DFNDHTNAOKAPGX-UHFFFAOYSA-N	101.149	0.124	0	50	ACAA	in-vitro
COc1cc(O)c(OC)nn1	95616386	OPLWHAPNMJIUSQ-UHFFFAOYSA-N	156.141	0.199	0	50	ACAA	in-vitro
CO[C@@H]1O[C@@H](CO)C=C[C@@H]1C	101083652	KIGUVKZUIMCOJZ-XLPZGREQSA-N	158.197	0.542	0	50	ACAA	
OC[C@@]12CCCN(CC1)C2	118852329	QWUOGDASTIXBPC-QMMMGPOBSA-N	141.214	0.465	0	50	ACAA	
C[C@]1(Br)CC(=O)NC1=O	149963893	MQZHFIWYQMVPOB-YFKPBYRVSA-N	192.012	0.187	0	50	ACAA	in-vitro
NC1([C@@H]2CCCO2)CC1	203585419	QVGRCGXYNGXAML-LURJTMIESA-N	127.187	0.657	0	50	ACAA	
Cn1ncc(CO)c1Br	213502922	DYXXSYMFUPNKBH-UHFFFAOYSA-N	191.028	0.675	0	50	ACAA	
Cn1ncc(F)c1N	307693630	XJXZTEUTIVMOGB-UHFFFAOYSA-N	115.111	0.141	0	50	ACAA	
OC[C@@H]1CC2(CC2)CO1	536957598	HXILTEWRWINVLW-LURJTMIESA-N	128.171	0.548	0	50	ACAA	
Nc1nc(F)cc(N2CCOCC2)n1	39713	MDYFGUFGWUTCMK-UHFFFAOYSA-N	198.201	0.035	0	50	ACAA	
C[C@@H](CC(=O)O)C(=O)O	391199	WXUAQHNMJWJLTG-VKHMYHEASA-N	132.115	0.182	0	50	ACAA	endogenous,in-man
O=C(O)CC[C@H](CC(=O)O)C(=O)O	1586744	LOGBRYZYTBQBTB-SCSAIBSYSA-N	190.151	0.027	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1cc(O)cc(O)c1	2379561	HOOWCUZPEFNHDT-SSDOTTSWSA-N	183.163	0.182	0	50	ACAA	in-vitro
COc1cccc(NC(=O)C(N)=O)c1	2464224	IEYHLSNASGHCSL-UHFFFAOYSA-N	194.190	0.119	0	50	ACAA	
CC[C@@H](O)C[C@@H](C)O	2508079	TXGJTWACJNYNOJ-PHDIDXHHSA-N	118.176	0.528	0	50	ACAA	
COc1ccc(C=O)cn1	2583595	CTAIEPPAOULMFY-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
CC(C)[C@H](O)C[C@@H](C)O	3881856	YRDZJWZHGKDMBL-RNFRBKRXSA-N	132.203	0.774	0	50	ACAA	
O=C(C1CCNCC1)N1CCCC1	4287446	JQCRUYLUQJNZIC-UHFFFAOYSA-N	182.267	0.608	0	50	ACAA	in-vitro
COC(=O)C(=O)CC(=O)C1CC1	7943164	MFRDTCKJOFHQDZ-UHFFFAOYSA-N	170.164	0.098	0	50	ACAA	in-vitro
CN(C)c1nccnc1N	15864706	WBWGIOMHENHMFZ-UHFFFAOYSA-N	138.174	0.125	0	50	ACAA	in-vitro
CCOC(=O)/C=C(\N)C(F)(F)F	15999733	NXVKRKUGIINGHD-ARJAWSKDSA-N	183.129	0.954	0	50	ACAA	
O=C1CCN(C(=O)C2CCC2)CC1	19092008	URNXHTHTQNNCLM-UHFFFAOYSA-N	181.235	0.978	0	50	ACAA	in-vitro
NCCN1CCCCCC1	19368587	QHRBDFUMZORTQD-UHFFFAOYSA-N	142.246	0.821	0	50	ACAA	in-vitro
CCCNC(=O)C(C)(C)N	19672317	DTYLXSNQBWYMTN-UHFFFAOYSA-N	144.218	0.250	0	50	ACAA	in-vitro
CNC[C@@H]1CCCCN1C	20999723	WXCNRPZWUCFNHZ-QMMMGPOBSA-N	142.246	0.690	0	50	ACAA	in-vitro
NC[C@@H]1CCCCN1	38232977	RHPBLLCTOLJFPH-LURJTMIESA-N	114.192	0.087	0	50	ACAA	in-vitro
O=C1Cc2ccc(O)cc2CN1	75545634	VMFLZARQIWIXNH-UHFFFAOYSA-N	163.176	0.565	0	50	ACAA	in-vitro
CC(C)n1cnc(C(=O)O)n1	95740510	ITSXMBPUAOXJII-UHFFFAOYSA-N	155.157	0.557	0	50	ACAA	in-vitro
COC(=O)c1cc(O)n2nccc2n1	141257398	AUSZXEZOXFUHTF-UHFFFAOYSA-N	193.162	0.222	0	50	ACAA	
CC(=O)C1(N)CC1	146251347	OJYPFFICWKFUSF-UHFFFAOYSA-N	99.133	0.067	0	50	ACAA	
O=C1C[C@](CO)(c2ccccc2)CN1	238854568	OKIQSCNPQUOBGF-NSHDSACASA-N	191.230	0.437	0	50	ACAA	
C[C@]1(C2CCNCC2)COC(=O)N1	257902749	PFHPMASHKJGMKO-SECBINFHSA-N	184.239	0.485	0	50	ACAA	
OC[C@@]12CCCCN1CCC2	258072610	USIZGVKOXLXUNM-VIFPVBQESA-N	155.241	0.997	0	50	ACAA	
C=CC(=O)NCCN1CCOC[C@@H]1C	1346081694	HRLATHJHGFXUQZ-VIFPVBQESA-N	198.266	0.009	0	50	ACAA	
O=C(O)c1n[nH]cc1[C@@H]1CCCNC1	1857778247	ROQMYXIQSOBDOQ-ZCFIWIBFSA-N	195.222	0.575	0	50	ACAA	
NC(=O)c1c(O)cccc1O	156650	WFIWHFWPQQSJDD-UHFFFAOYSA-N	153.137	0.197	0	50	ACAA	in-vitro
NCCc1ccc2c(c1)OCO2	259006	RRIRDPSOCUCGBV-UHFFFAOYSA-N	165.192	0.917	0	50	ACAA	biogenic,in-vitro
O=C1C=CC(=O)N1C1CCCC1	1439010	YEAIIFHWFHOYMQ-UHFFFAOYSA-N	165.192	0.854	0	50	ACAA	in-vitro
Cc1ccc(-n2cnnn2)cc1	1703404	LAEQAYSBCCANOD-UHFFFAOYSA-N	160.180	0.971	0	50	ACAA	
Cc1nc2ncccn2c1C=O	2510949	HQODBPTZRNLCBK-UHFFFAOYSA-N	161.164	0.850	0	50	ACAA	
CC[C@@H](N)COC	2563296	QAFODUGVXFNLBE-RXMQYKEDSA-N	103.165	0.370	0	50	ACAA	
C=CC1=NC(C)(C)C(=O)O1	2575212	QKPKBBFSFQAMIY-UHFFFAOYSA-N	139.154	0.906	0	50	ACAA	
CC(=O)CCN(C)C	5291077	WQVAMFRPCWXWSS-UHFFFAOYSA-N	115.176	0.527	0	50	ACAA	in-vitro
COc1cnc(C)[nH]c1=O	8462128	HNRXBZSZNOSWGH-UHFFFAOYSA-N	140.142	0.087	0	50	ACAA	in-vitro
C[C@H](CN)n1cccn1	12398149	GQZZHLYLVWFBAY-ZCFIWIBFSA-N	125.175	0.403	0	50	ACAA	in-vitro
CN(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)O	22222598	UNMKFRRWSPORFR-HTQZYQBOSA-N	199.250	0.966	0	50	ACAA	
CNCCCCCO	34598860	IUJAXFLKTQXMHJ-UHFFFAOYSA-N	117.192	0.368	0	50	ACAA	in-vitro
CN(C)[C@H](CN)c1ccncc1	35287515	OOPUPYCUQJHUPK-SECBINFHSA-N	165.240	0.643	0	50	ACAA	in-vitro
CCc1nnc(CN)s1	42384029	INWYCJDFWDQHBW-UHFFFAOYSA-N	143.215	0.559	0	50	ACAA	in-vitro
Cc1ccnc(N2CCCNCC2)n1	61858404	UNNXYDLZQTVLCK-UHFFFAOYSA-N	192.266	0.585	0	50	ACAA	in-vitro
OCc1cn[nH]c1C(F)(F)F	83124666	PPTPNGBNXZGCBT-UHFFFAOYSA-N	166.102	0.921	0	50	ACAA	in-vitro
CC1(C)[C@H]2CC[C@@]1([C@@H]1CO1)C(=O)[C@@H]2O	101083529	DVAYPMQEZWPCRW-LITAXDCLSA-N	196.246	0.751	0	50	ACAA	
CCC[C@@H](CC(=O)O)NC(C)=O	116319636	JCCNARSRTPMTKO-ZETCQYMHSA-N	173.212	0.766	0	50	ACAA	
CCOC1(C(=O)O)CCNCC1	212546451	ARECBSYXXFMQQS-UHFFFAOYSA-N	173.212	0.230	0	50	ACAA	
C[C@@H]1COB(O)c2cc(N)ccc21	238406479	UUGLTUNILSKVDS-ZCFIWIBFSA-N	177.012	0.090	0	50	ACAA	
COC(=O)[C@H](N)C1(O)CCCCC1	238800008	SGHNKOBGMNUVQA-ZETCQYMHSA-N	187.239	0.182	0	50	ACAA	
Cn1cc([C@@H]2NC(=O)C23CCC3)cn1	238854963	PWYBOGSHKJBUDX-QMMMGPOBSA-N	191.234	0.761	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)C1CC(F)(F)C1	409434269	WBCIBLSVJVPMDK-SCSAIBSYSA-N	165.139	0.444	0	50	ACAA	
Cc1nnc(C23CC(CN2)C3)o1	521399190	NOAWNIBBMPGQEN-UHFFFAOYSA-N	165.196	0.587	0	50	ACAA	
C=CC(=O)N1C[C@@H](COC)O[C@H](C)C1	952884769	NUVLQCBYBKUOMP-BDAKNGLRSA-N	199.250	0.435	0	50	ACAA	
CS(=O)(=O)c1coc(C(=O)O)c1	1772715765	LGPDRWIUVXLRAM-UHFFFAOYSA-N	190.176	0.381	0	50	ACAA	
C[C@@]1(CO)CCO1	57713	SHSBMPDSSWZEPU-YFKPBYRVSA-N	102.133	0.158	0	50	ACAA	in-vitro
CC[C@@H]1N[C@@H](C(=O)O)CS1	1701151	RSZVGLFPGDKTDK-RFZPGFLSSA-N	161.226	0.512	0	50	ACAA	
CCS(=O)(=O)CC	1728402	MBDUIEKYVPVZJH-UHFFFAOYSA-N	122.189	0.441	0	50	ACAA	in-vitro
O=CN[C@@H](C(=O)O)c1ccccc1	2506595	AZTYHYHSDPMHRA-MRVPVSSYSA-N	179.175	0.558	0	50	ACAA	in-vitro
Nc1[nH]ncc1Br	4240086	OELYMZVJDKSMOJ-UHFFFAOYSA-N	161.990	0.754	0	50	ACAA	in-vitro
Nc1ncc(CC(=O)O)s1	5161639	APIMXAGCLCGUGB-UHFFFAOYSA-N	158.182	0.352	0	50	ACAA	in-vitro
O=C(O)c1cc[nH]n1	5324338	KOPFEFZSAMLEHK-UHFFFAOYSA-N	112.088	0.108	0	50	ACAA	in-vivo
Cc1cc(C)n(C[C@@H](C)O)n1	37694426	OFOYHXQDBDXZHT-MRVPVSSYSA-N	154.213	0.881	0	50	ACAA	
Nc1nc2c(s1)C(=O)NCC2	51943905	RCZQMGROGKEVLO-UHFFFAOYSA-N	169.209	0.011	0	50	ACAA	
CCn1cc(C2CCNCC2)nn1	214248472	JTAKQCCVSSCPQP-UHFFFAOYSA-N	180.255	0.765	0	50	ACAA	
OC1[C@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]25)[C@@H]1[C@@H]34	247716994	OBPQREKYKZQVQV-CGCGQCCXSA-N	134.178	0.345	0	50	ACAA	
COc1cc(NC(=O)CO)ccc1F	336178712	QYDDUNJZDFGLAB-UHFFFAOYSA-N	199.181	0.765	0	50	ACAA	
Nc1cncnc1	1593931	FVLAYJRLBLHIPV-UHFFFAOYSA-N	95.105	0.059	0	50	ACAA	in-vitro
NC(=O)c1ccco1	3848454	TVFIYRKPCACCNL-UHFFFAOYSA-N	111.100	0.379	0	50	ACAA	in-vitro
F[C@H]1CCCNC1	4264636	YUKQZLBLVRAJSW-YFKPBYRVSA-N	103.140	0.708	0	50	ACAA	in-vitro
Cc1ccn([C@H](C)C(N)=O)n1	12398389	OUUDXUINKZDUKT-ZCFIWIBFSA-N	153.185	0.238	0	50	ACAA	
Nc1cccc2c1C(=O)NC2	12505652	ZPJBSWJZELXZKA-UHFFFAOYSA-N	148.165	0.512	0	50	ACAA	in-vitro
C1CN[C@@H](CN2CCOCC2)C1	19958161	UUUSROHBEMVRKP-SECBINFHSA-N	170.256	0.071	0	50	ACAA	
CNc1cc(C)nn1C	30678208	SFRSDMVJRJNKLS-UHFFFAOYSA-N	125.175	0.770	0	50	ACAA	in-vitro
C[C@@H](O)c1cncnc1	39052856	LHBKMPNNYVQNRE-RXMQYKEDSA-N	124.143	0.530	0	50	ACAA	in-vitro
CCOC(=O)c1cc([C@H](C)O)on1	39340934	USAQNLVRCXORQI-YFKPBYRVSA-N	185.179	0.905	0	50	ACAA	in-vitro
O=C1NC[C@]2(CCCNCC2)O1	67425221	ZGBXGJPUSCAJEA-MRVPVSSYSA-N	170.212	0.239	0	50	ACAA	in-vitro
CN1C[C@@H]2CC[C@H]1CNC2	72109534	YMTUWYHKZORWRX-SFYZADRCSA-N	140.230	0.300	0	50	ACAA	
CC(=O)[C]1[CH][CH][CH][CH]1	100039601	VMEWSLDTTSNNLG-UHFFFAOYSA-N	107.132	0.981	0	50	ACAA	
CCO[C@@H](C(=O)O)C1CCOCC1	147884700	MXDDTFJWCUTOSQ-MRVPVSSYSA-N	188.223	0.903	0	50	ACAA	in-vitro
COCC(=O)N[C@H]1CC[C@@H](N)CC1	238401285	SCLWTHCFOIFAIL-ZKCHVHJHSA-N	186.255	0.019	0	50	ACAA	in-vitro
O[C@H]1C[C@@H]2[C@@H]3C=C[C@H]3[C@H]12	247731271	HJPVPWWTCXGCNP-YQXRAVKXSA-N	122.167	0.799	0	50	ACAA	
C[C@]12O[C@@]3(O)[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@H]1[C@H]2[C@H]3[C@H]51	253591225	PENAUTLHAQSFJP-YVJXKVHRSA-N	190.242	0.852	0	50	ACAA	
COC(=O)[C@H](O)COC(C)(C)C	308118656	NQYIWERTZWUBKB-ZCFIWIBFSA-N	176.212	0.335	0	50	ACAA	
Cc1nnnn1Cc1cccc(F)n1	408521906	AGWMELBXRIMCRP-UHFFFAOYSA-N	193.185	0.564	0	50	ACAA	
C[S@@](=N)(=O)c1ncccn1	521399687	FSGRWNRLVOMTOT-SNVBAGLBSA-N	157.198	0.512	0	50	ACAA	
NC1CC(Cn2ccnn2)C1	575464880	OEURBUBEWIXBKU-UHFFFAOYSA-N	152.201	0.015	0	50	ACAA	
CO[C@H]1CCC12CNC2	606302416	LUMLTMIGTHQXNL-LURJTMIESA-N	127.187	0.385	0	50	ACAA	
C=CC(=O)N(C)Cc1cccnn1	700690330	NOFQVXHXWVKSHT-UHFFFAOYSA-N	177.207	0.621	0	50	ACAA	
CCC[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2	958527487	AHXHVQZEYPUJKZ-JDUUOCRZSA-N	198.310	0.759	0	50	ACAA	
COc1c(C=O)c(C)nn1C	170105	HITOGDKGNNDJPC-UHFFFAOYSA-N	154.169	0.550	0	50	ACAA	
COc1ncccc1O	191169	RDBZAWZPZSBYDA-UHFFFAOYSA-N	125.127	0.796	0	50	ACAA	in-vitro
NC(=S)CNC(=O)c1ccccc1	394341	JGQSPWXCUZDDHM-UHFFFAOYSA-N	194.259	0.703	0	50	ACAA	in-vitro
Nc1ncnc(Cl)c1N	967452	VNSFICAUILKARD-UHFFFAOYSA-N	144.565	0.294	0	50	ACAA	in-vitro
CSCC[C@@H](O)C(=O)O	2034663	ONFOSYPQQXJWGS-SCSAIBSYSA-N	150.199	0.185	0	50	ACAA	endogenous,in-man
Nc1nc(N)c(F)cc1F	2529882	GCIUCMRUMOAHKR-UHFFFAOYSA-N	145.112	0.524	0	50	ACAA	
CCOC(=O)C1CCNCC1	3860448	RUJPPJYDHHAEEK-UHFFFAOYSA-N	157.213	0.549	0	50	ACAA	in-vitro
O=c1[nH]c2ccc(F)cc2[nH]c1=O	3903208	HTMREOADNCVDJP-UHFFFAOYSA-N	180.138	0.356	0	50	ACAA	
C[C@@H]1CCC(C(=O)O)=C1C(=O)O	5672418	OEVBZISGAKURFA-SCSAIBSYSA-N	170.164	0.882	0	50	ACAA	
Nc1noc(C2CC2)n1	49584939	OHSZRALIDGBNES-UHFFFAOYSA-N	125.131	0.529	0	50	ACAA	in-vitro
Cc1ccnnc1NN	91365488	RMYDJKBGPHPHFX-UHFFFAOYSA-N	124.147	0.071	0	50	ACAA	in-vitro
CC(C)(CO)CC(=O)O	95533144	WLKUATLKPJGHKX-UHFFFAOYSA-N	132.159	0.480	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCNCC1(C)C	215526793	OXWOWPPWADRGGB-SSDOTTSWSA-N	171.240	0.795	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC[C@@H]2CCN[C@@H]2C1	225493473	SAMCFWIKVXNHLF-BWZBUEFSSA-N	169.224	0.849	0	50	ACAA	in-vitro
N[C@H]1C[C@@H]2CCCCN2C1=O	231482049	CTOCEGHPUJTFQT-BQBZGAKWSA-N	154.213	0.099	0	50	ACAA	
O[C@H]1C[C@@H]2CC[C@H](C1)O2	238790035	CSGTZGMKSPXFEQ-POBXSPIYSA-N	128.171	0.689	0	50	ACAA	in-vitro
CN1CC(C)(C)NCCC1=O	259363273	UQHCFVBFIIPBBV-UHFFFAOYSA-N	156.229	0.217	0	50	ACAA	
O=C1CC[C@H]([C@H](O)C(F)(F)F)CN1	1775955960	CQMJPVQOMPOEFM-NJGYIYPDSA-N	197.156	0.436	0	50	ACAA	
O=C(O)c1n[nH]cc1[C@H]1CCCNC1	1857778246	ROQMYXIQSOBDOQ-LURJTMIESA-N	195.222	0.575	0	50	ACAA	
COC[C@H]1CCCN1	32341	CHPRFKYDQRKRRK-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
CC(C)(C)SC[C@@H](N)C(=O)O	402735	VADVRIAPCDFQJU-RXMQYKEDSA-N	177.269	0.930	0	50	ACAA	
O=C(CF)CF	1577572	HKIPCXRNASWFRU-UHFFFAOYSA-N	94.060	0.495	0	50	ACAA	
O=C(O)C(=O)N1CCCCCC1	4312751	WMSWJANKPKLGLT-UHFFFAOYSA-N	171.196	0.474	0	50	ACAA	in-vitro
Cn1nc(C2CC2)cc1C(=O)O	4384349	WAVQQDWWBUEGMB-UHFFFAOYSA-N	166.180	0.996	0	50	ACAA	in-vitro
CCCNC(=O)N1CCN(CC)CC1	6742229	AXPCDKJFXKBSAN-UHFFFAOYSA-N	199.298	0.744	0	50	ACAA	
O=C(C1CCC1)N1CCNCC1	19092060	FKHMNODTEFBVPC-UHFFFAOYSA-N	168.240	0.218	0	50	ACAA	in-vitro
CC(C)(C)[C@@H](O)CN	26895461	PROOIQLVYNCTIE-YFKPBYRVSA-N	117.192	0.352	0	50	ACAA	in-vitro
O=C(O)c1[nH]nc2c1COCC2	28948753	YICMXCDJSOOXSM-UHFFFAOYSA-N	168.152	0.181	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NC[C@@H]1CCN1	34264462	QMZBFSZZEGSSPH-ZETCQYMHSA-N	186.255	0.873	0	50	ACAA	in-vitro
CCCn1cncc1CO	39078692	ZGRDBHVXJTYPTL-UHFFFAOYSA-N	140.186	0.785	0	50	ACAA	
CC1(C)C[C@@H](CO)[C@H](O)C1	45071477	WCLJXSYHQSBPIU-NKWVEPMBSA-N	144.214	0.776	0	50	ACAA	
COC1CC(=O)C1	80720165	LZKSSLYIICHJEO-UHFFFAOYSA-N	100.117	0.364	0	50	ACAA	in-vitro
CS(=O)(=O)Nc1ncccc1N	129322604	DPXXNQNVGDDSHC-UHFFFAOYSA-N	187.224	0.035	0	50	ACAA	
O=C1[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]1[C@@H]1[C@H]2C[C@H]3[C@@H]41	137383635	WTUFOKOJVXNYTJ-FVTZHOLRSA-N	174.199	0.512	0	50	ACAA	in-vitro
COC(=O)c1cc(O)ccc1C=O	238373264	JLQYNMGKSATEPO-UHFFFAOYSA-N	180.159	0.991	0	50	ACAA	
O=C1[C@H]2C[C@H]3C(=O)[C@@H]4C[C@H]1[C@@H]1[C@H]2[C@@H]3[C@H]41	252613535	JCPLXUSSEKKBOJ-WQASFQTISA-N	188.226	0.902	0	50	ACAA	
COC(=O)c1cc(C)cnn1	253496074	BIYMLOWJVNDMKB-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	in-vitro
CO[C@H]1CCNC1(C)C	259193518	IURQZZOCAYZUDX-LURJTMIESA-N	129.203	0.773	0	50	ACAA	
CC(=O)N1CCOC[C@H](C)C1	306429697	DAAYGTOLFJEZND-SSDOTTSWSA-N	157.213	0.501	0	50	ACAA	
NCCC[C@H]1CCOC1=O	584879953	VGDCFGQBCNPBHG-LURJTMIESA-N	143.186	0.288	0	50	ACAA	
C=CC(=O)N1CCC[C@H](CC(N)=O)C1	791377560	BBZJFKJLAKVOKU-MRVPVSSYSA-N	196.250	0.286	0	50	ACAA	
CC[C@@H](N)[C@]1(O)CCSC1	958528882	XOXHPKCRWYBHNZ-RQJHMYQMSA-N	161.270	0.592	0	50	ACAA	
CC1(C)OC2(CN)CC1C2	1535543653	MXKPKMTUXCUVOD-UHFFFAOYSA-N	141.214	0.903	0	50	ACAA	
N#Cn1nnc2ccccc21	406327	JPUHPGALPBINPO-UHFFFAOYSA-N	144.137	0.760	0	50	ACAA	in-vitro
O=C(O)c1cc(Cl)[nH]c(=O)c1	1671777	LKBKBWHQEQTDOE-UHFFFAOYSA-N	173.555	0.727	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NCCCO	2556980	XDJCYKMWJCYQJM-UHFFFAOYSA-N	175.228	0.894	0	50	ACAA	biogenic,in-vitro
CNCc1cnn(C)c1	2576728	LEHGOSZFUSOULZ-UHFFFAOYSA-N	125.175	0.140	0	50	ACAA	in-vitro
CCNCP(=O)(O)CNCC	3075219	KKEDLSRZNMTZQW-UHFFFAOYSA-N	180.188	0.391	0	50	ACAA	
Cc1csc(CO)n1	11764188	CQMPPPAHJBQCOY-UHFFFAOYSA-N	129.184	0.944	0	50	ACAA	in-vitro
C[C@@H](CN)Cn1cccn1	11804686	ALKBHLMMLZCTGN-ZETCQYMHSA-N	139.202	0.478	0	50	ACAA	in-vitro
Cc1nc(Cl)cc(=O)[nH]1	14007747	QNANRGHPXMUJQC-UHFFFAOYSA-N	144.561	0.732	0	50	ACAA	
OCCCn1ccnc1	15443523	RYZVYLGJZFNBND-UHFFFAOYSA-N	126.159	0.266	0	50	ACAA	in-vitro
CNC[C@H]1CCCCO1	15635419	PMULDAJCNKLGCN-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	in-vitro
N[C@H]1CC(=O)Nc2ccccc2C1	21984908	SLOYJNVWCPTJLN-MRVPVSSYSA-N	176.219	0.899	0	50	ACAA	
COC(=O)[C@]1(C)CCCN1	34101737	CCNBDZFBJCGDIV-ZETCQYMHSA-N	143.186	0.302	0	50	ACAA	in-vitro
C=C=CCCO	37628918	WHQNQGMPXBYFSM-UHFFFAOYSA-N	84.118	0.710	0	50	ACAA	
CC1(C)OCCC1=O	38612227	SBFGOECBUWGUNY-UHFFFAOYSA-N	114.144	0.754	0	50	ACAA	in-vitro
Cc1[nH]cnc1N	39372185	XVZKKIYWHYCKLD-UHFFFAOYSA-N	97.121	0.300	0	50	ACAA	in-vitro
CC(C)(C)CN1C[C@@H](N)CC1=O	40494812	FYYNWVAFIBKSQB-ZETCQYMHSA-N	170.256	0.592	0	50	ACAA	
O=C(O)c1nccc2n[nH]cc12	82404728	YSUDAYYNGUNFQN-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
O[C@H]1CNCCC[C@@H]1F	110915890	ITQAIPLTHRXFQD-WDSKDSINSA-N	133.166	0.069	0	50	ACAA	
COC(=O)c1ccc(C=O)cc1O	113652881	QHYZSTPHHGRZIS-UHFFFAOYSA-N	180.159	0.991	0	50	ACAA	
CCNC(=O)NCC(C)(C)CO	114244439	YIHQTIQFHFUBPC-UHFFFAOYSA-N	174.244	0.324	0	50	ACAA	
COC(=O)c1nnc([C@H](C)N)s1	257818380	DYBRRFCONUNTSH-VKHMYHEASA-N	187.224	0.344	0	50	ACAA	
Cn1cc(-c2cc(C(=O)O)no2)nn1	715854492	MJFQDHZYFZRNIF-UHFFFAOYSA-N	194.150	0.168	0	50	ACAA	
O=C1CC[C@H]([C@@H](O)C(F)(F)F)CN1	1775955961	CQMJPVQOMPOEFM-UJURSFKZSA-N	197.156	0.436	0	50	ACAA	
O=C(O)CNc1ccccc1C(=O)O	50907	PJUXPMVQAZLJEX-UHFFFAOYSA-N	195.174	0.881	0	50	ACAA	in-vitro
C[C@@H]1CN(C2CCNCC2)C[C@@H](C)O1	299478	MYYJFAYHVMWIDI-NXEZZACHSA-N	198.310	0.848	0	50	ACAA	in-vitro
CC1(C)C(O)C(C)(C)C1O	388207	FQXGHZNSUOHCLO-UHFFFAOYSA-N	144.214	0.774	0	50	ACAA	in-vitro
O=C(N1CCCCC1)N1CCOCC1	3194399	KIVCHWZIMZZMNF-UHFFFAOYSA-N	198.266	0.925	0	50	ACAA	
COC(=O)[C@@H](C)CN(C)C	3860757	DDLJXUCYCFDNCA-LURJTMIESA-N	145.202	0.357	0	50	ACAA	in-vitro
CC1(C)[C@H](C(N)=O)CC[C@]1(C)C(=O)O	4228077	NPCHNZVQOCCEIW-QUBYGPBYSA-N	199.250	0.999	0	50	ACAA	in-vitro
Cc1nccn1C	8294951	GIWQSPITLQVMSG-UHFFFAOYSA-N	96.133	0.729	0	50	ACAA	in-vivo
COC(=O)c1cc(C)nn1C	12394938	KYQGPXFQWUSRMY-UHFFFAOYSA-N	154.169	0.515	0	50	ACAA	in-vitro
CCc1cnc[nH]c1=O	21303245	BPNCSGUMGMVACS-UHFFFAOYSA-N	124.143	0.332	0	50	ACAA	in-vitro
CSc1nccc(NN)n1	27838587	AHMAKFIBYJTQAW-UHFFFAOYSA-N	156.214	0.484	0	50	ACAA	in-vitro
COC(=O)C1CC(C(=O)O)C1	32628936	AJAHGOJIRQOMLK-UHFFFAOYSA-N	158.153	0.270	0	50	ACAA	in-vitro
CN(C[C@H]1CCCO1)C1CCNCC1	32919237	DOBMVARRMXTNME-LLVKDONJSA-N	198.310	0.849	0	50	ACAA	
CN1CC[C@H]2CNC[C@H]2C1	82410152	BNLKJYVQFIOOTE-YUMQZZPRSA-N	140.230	0.158	0	50	ACAA	in-vitro
O=C1C[C@H]2C[C@@H]2CN1	137546477	KNWOHYJTPMZOHT-RFZPGFLSSA-N	111.144	0.142	0	50	ACAA	
O=S(=O)(O)CC1CCC1	143264685	UCRYAOKSFCRYHV-UHFFFAOYSA-N	150.199	0.674	0	50	ACAA	
COC(=O)[C@H]1CC[C@@H](F)CN1	169433100	LPDWBMIPQSKOIL-PHDIDXHHSA-N	161.176	0.250	0	50	ACAA	
CO[C@@H]1CCC[C@H]([C@@H](N)CO)C1	226935462	AWDCQDLJVRLGDA-YIZRAAEISA-N	173.256	0.511	0	50	ACAA	
COCCN(C)N=O	306479522	FNIPLEQWKIKHNL-UHFFFAOYSA-N	118.136	0.246	0	50	ACAA	
NCCN1CCOCC12CCC2	306586774	LLHSNJKRMWZJFB-UHFFFAOYSA-N	170.256	0.200	0	50	ACAA	
C=CC(=O)N1CC(C)(OCC)C1	398847258	OZFDKZNUULKXRE-UHFFFAOYSA-N	169.224	0.810	0	50	ACAA	
NCC1(C(=O)O)CC(F)(F)C1	757122893	MPIFRGGHGNHZPR-UHFFFAOYSA-N	165.139	0.445	0	50	ACAA	
N=C(N)c1cccc([C@@H](N)CF)c1	1775997212	YBGXUCWVXUFICM-QMMMGPOBSA-N	181.214	0.940	0	50	ACAA	
COCc1nnc2n1CCSCC2	2100534310	CFIKJPGAUCAAIO-UHFFFAOYSA-N	199.279	0.714	0	50	ACAA	
C[C@H](C[C@@H](N)C(=O)O)C(F)(F)F	1580836	XFGVJLGVINCWDP-QWWZWVQMSA-N	185.145	0.987	0	50	ACAA	in-vitro
CC(C)(NC(=O)C(F)(F)F)C(=O)O	1732855	HJBCAOHCOZDCCY-UHFFFAOYSA-N	199.128	0.528	0	50	ACAA	in-vitro
C=CC(=O)NCCCN(C)C	2527964	ADTJPOBHAXXXFS-UHFFFAOYSA-N	156.229	0.240	0	50	ACAA	in-vitro
Cc1ccc(C(=O)O)cc1NN	2582493	UKPYFYWYQILFOM-UHFFFAOYSA-N	166.180	0.979	0	50	ACAA	in-vitro
CCOC(=O)/C=C/C(=O)OCC	3860363	IEPRKVQEAMIZSS-AATRIKPKSA-N	172.180	0.669	0	50	ACAA	in-vitro
CNCc1ccn[nH]1	12394703	FAFFFBUYETUJAQ-UHFFFAOYSA-N	111.148	0.129	0	50	ACAA	in-vitro
N#CN1C(=O)c2ccccc2C1=O	14653846	WOUYUWZCJWVALY-UHFFFAOYSA-N	172.143	0.764	0	50	ACAA	
CCN[C@@H](C)CCO	19092117	AXCSUIBUZBQBGT-LURJTMIESA-N	117.192	0.367	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC(=O)N(C(C)C)C1	26422792	VEDZQKXBBVWZHO-SSDOTTSWSA-N	185.223	0.416	0	50	ACAA	in-vitro
O=C(O)CCc1cncnc1	26461176	RNCFDQFEJGONQV-UHFFFAOYSA-N	152.153	0.494	0	50	ACAA	in-vitro
NC(=S)CF	72267141	OHBURFVUAFMQBE-UHFFFAOYSA-N	93.126	0.242	0	50	ACAA	in-vitro
C[C@@H]1COCC[C@H]1N	82411736	WFVKNHIDEGYGPD-PHDIDXHHSA-N	115.176	0.370	0	50	ACAA	in-vitro
Cc1cnc([C@H]2CCNC2)[nH]1	82841073	CKXAPDZJOITDJS-ZETCQYMHSA-N	151.213	0.795	0	50	ACAA	
COC(=O)c1ccc2c(c1)nnn2C	95495624	VFQRXXONGCAZMY-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	in-vitro
[O-][n+]1cccc2nc[nH]c21	100306173	KRLMXUKHLPVQLU-UHFFFAOYSA-N	135.126	0.196	0	50	ACAA	
CCOC(=O)[C@@H]1C[C@H]2CC[C@H]1N2	101328658	PZYIEJIXPMWKPS-BWZBUEFSSA-N	169.224	0.690	0	50	ACAA	in-vitro
C#CCOC(=O)OCC	114130597	ZYIGRAXBUGITJL-UHFFFAOYSA-N	128.127	0.793	0	50	ACAA	
COC(=O)COCC1CCNCC1	116321908	MUYQUCGVWOTZQP-UHFFFAOYSA-N	187.239	0.176	0	50	ACAA	
Nc1cc(O)nc2cccnc12	253425216	BSYZQILBHVKKHQ-UHFFFAOYSA-N	161.164	0.918	0	50	ACAA	
FC(F)(F)CN1CC2(CNC2)C1	253496185	RNIHHOALZRUBRZ-UHFFFAOYSA-N	180.173	0.454	0	50	ACAA	
CS(=O)(=O)CCC1CC(N)C1	307202574	FSIGPPKLXRGYGG-UHFFFAOYSA-N	177.269	0.158	0	50	ACAA	
CS(C)(=O)=Nc1cn[nH]c1	521398926	VORTWIRNKIUAOI-UHFFFAOYSA-N	159.214	0.769	0	50	ACAA	
O=C(O)c1cnc(NC(=O)C2CC2)o1	725256644	ZQUYAAYODNFEPJ-UHFFFAOYSA-N	196.162	0.721	0	50	ACAA	
Cc1cc(N2CC(N)C2)cc(=O)o1	1857780492	KPTJDPDCHUSXNX-UHFFFAOYSA-N	180.207	0.096	0	50	ACAA	
O=C(O)COc1ccccc1O	70785	LPXHPAYRONCQIF-UHFFFAOYSA-N	168.148	0.856	0	50	ACAA	
Nc1cccc(C(=O)O)n1	336886	NMCKJFCJIHCHIS-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
Cc1ccc(C(N)=O)cc1N	404098	VYBKAZXQKUFAHG-UHFFFAOYSA-N	150.181	0.676	0	50	ACAA	in-vitro
Nc1ccc(Cl)nn1	967320	DTXVKPOKPFWSFF-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
CN[C@@H]1CCCC[C@H]1O	1765709	HILGAVODIXBHHR-RNFRBKRXSA-N	129.203	0.509	0	50	ACAA	
OC[C@@H]1C=CCC1	1767933	LMYOLOWXQDLHKQ-ZCFIWIBFSA-N	98.145	0.945	0	50	ACAA	
O=C(O)CCCP(=O)(O)O	2390189	UYRFPODVSLYSCO-UHFFFAOYSA-N	168.085	0.029	0	50	ACAA	in-vitro
O=C(O)CC[C@H]1CCOC1	5426068	BDSWHYOGIBXFJX-LURJTMIESA-N	144.170	0.888	0	50	ACAA	in-vitro
Cc1cc(C)n(CCCO)n1	9280639	FYNNXYRPYQSECD-UHFFFAOYSA-N	154.213	0.882	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](O)CC	9915897	KWWOQRSLYPHAMK-YFKPBYRVSA-N	132.159	0.320	0	50	ACAA	in-vitro
NCc1ccc2nonc2c1	19087889	SJBQXDAJQLKGKC-UHFFFAOYSA-N	149.153	0.682	0	50	ACAA	in-vitro
CN1CCCN(C)CC1	19366331	YQWYNMOCRRYVCE-UHFFFAOYSA-N	128.219	0.254	0	50	ACAA	
C[C@@H](C(=O)O)n1ccnc1	19735553	SFWQHFXRVMKCLS-YFKPBYRVSA-N	140.142	0.529	0	50	ACAA	in-vitro
N=C(N)NCc1ccccn1	26655396	LXVKOMHNCDIZPY-UHFFFAOYSA-N	150.185	0.065	0	50	ACAA	in-vitro
OCc1nccn1C1CC1	38415717	MWTLCOKMUKQZBK-UHFFFAOYSA-N	138.170	0.710	0	50	ACAA	in-vitro
CNCc1nnc(CC(C)C)o1	50615420	MOGVUPGWZQUXBA-UHFFFAOYSA-N	169.228	0.988	0	50	ACAA	
COC(=O)N(C)[C@@H](C)C(=O)O	54052954	LMUVIOBZBRHXMY-BYPYZUCNSA-N	161.157	0.158	0	50	ACAA	
CCOC(=O)[C@H]1CCC(=O)CC1=O	141725411	WBQFRYDJJOVKLZ-ZETCQYMHSA-N	184.191	0.488	0	50	ACAA	
Cc1cccc2c(=O)n(C)c(=O)[nH]c12	169385178	XDTXOMFTONQDCC-UHFFFAOYSA-N	190.202	0.535	0	50	ACAA	
COCCCNC1CC(C(=O)O)C1	259125137	CNFAEOGYEVFDHI-UHFFFAOYSA-N	187.239	0.476	0	50	ACAA	
O=C1N[C@@H]2CC=CC[C@H]12	160487	IHROAFZNBVGGFN-NTSWFWBYSA-N	123.155	0.451	0	50	ACAA	
NC(=O)c1ccc(C(=O)O)cc1	1494945	JMHSCWJIDIKGNZ-UHFFFAOYSA-N	165.148	0.484	0	50	ACAA	in-vitro
CC(C)(C)NC(=O)CCC(=O)O	1687430	PDGXYMRZBNNOTC-UHFFFAOYSA-N	173.212	0.766	0	50	ACAA	
CC(=O)Nc1ccc(N)c(C(=O)O)c1	4640612	GSOHXJQXAKNJES-UHFFFAOYSA-N	194.190	0.925	0	50	ACAA	
Cc1cc(C)c2[nH]c(=O)c(=O)[nH]c2c1	12410487	NLXZQFMPNGKKQX-UHFFFAOYSA-N	190.202	0.833	0	50	ACAA	
OCCN(CCO)c1ccccc1	16662153	OJPDDQSCZGTACX-UHFFFAOYSA-N	181.235	0.478	0	50	ACAA	
CSc1nc(N)cc(=O)[nH]1	18067924	PXYQQKWEFDEUIX-UHFFFAOYSA-N	157.198	0.074	0	50	ACAA	in-vitro
O=C(O)C12C3C4C5C3C1C5C42	34596311	NVBIDTXRBMYRGD-UHFFFAOYSA-N	148.161	0.439	0	50	ACAA	
C[C@@H]1CCCN1CCO	38000087	CTINRKGSNIHQMR-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	
CN1CC[C@H](N)C(C)(C)C1	82409604	NQAINYVXJLGSMR-ZETCQYMHSA-N	142.246	0.675	0	50	ACAA	
O=C(O)[C@@H]1NC[C@H]2CC[C@H]21	145826525	WGVSZLKCAUSBGO-HSUXUTPPSA-N	141.170	0.069	0	50	ACAA	
FC(F)[C@H]1CCN1	238856889	XNXYWBFKPOTFKD-GSVOUGTGSA-N	107.103	0.613	0	50	ACAA	
CC1(C)[C@H]2CC[C@@]1([C@H]1CO1)C(=O)[C@H]2O	257355949	DVAYPMQEZWPCRW-MCHASIABSA-N	196.246	0.751	0	50	ACAA	
CS(=O)(=O)N1[C@H]2CCC[C@H]21	536951128	PNGBNICGOGXNHF-MEKDEQNOSA-N	161.226	0.183	0	50	ACAA	
O=C1O[C@H](C(=O)O)Cc2ccccc21	91305	AMDCSPFANXXWQC-QMMMGPOBSA-N	192.170	0.853	0	50	ACAA	biogenic,in-vitro
NCCNC(=O)c1ccc(Cl)cn1	1542229	JZXRLKWWVNUZRB-UHFFFAOYSA-N	199.641	0.424	0	50	ACAA	in-man
Oc1ccc(-n2nnnc2S)cc1	2504589	MOXZSKYLLSPATM-UHFFFAOYSA-N	194.219	0.657	0	50	ACAA	in-vitro
C[C@H]1CCNC1	6037601	KYINPWAJIVTFBW-YFKPBYRVSA-N	85.150	0.616	0	50	ACAA	in-vitro
O=c1c2ccccc2nc2n1CCN2	6549259	HSHIBZRPJZBQRU-UHFFFAOYSA-N	187.202	0.822	0	50	ACAA	biogenic
NCC1=CSC2=NCCN12	11850541	KLSGPRPKBJAGET-UHFFFAOYSA-N	155.226	0.205	0	50	ACAA	in-vitro
c1cc2c(cn1)CNCC2	20446503	OZTPQWRLHLQVBD-UHFFFAOYSA-N	134.182	0.727	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@@]2(C1)NC(=O)NC2=O	22170115	VSQWPALSLHNNLG-MUWHJKNJSA-N	182.223	0.775	0	50	ACAA	
NC1=Nc2ccccc2CN1	28255523	GQRRWNLARRRPRY-UHFFFAOYSA-N	147.181	0.736	0	50	ACAA	in-vivo
CCC(=O)CC(OC)OC	38338362	WYCRQIULMFHSGL-UHFFFAOYSA-N	146.186	0.975	0	50	ACAA	
COC(=O)[C@@H]1[C@@H](N)[C@H]2C=C[C@H]1C2	100163217	JPBJMTQAACXLEW-XAMCCFCMSA-N	167.208	0.309	0	50	ACAA	
OCC1CC(F)C1	110916330	FVQRBAHVLBOJNL-UHFFFAOYSA-N	104.124	0.727	0	50	ACAA	in-vitro
O=[N+]([O-])c1ccc(O)cc1CCO	146292624	FOVSSCXIQDGJSB-UHFFFAOYSA-N	183.163	0.835	0	50	ACAA	
CC1(N2CCC(=O)CC2)CCNCC1	148970349	IJPBSOSUVKVTST-UHFFFAOYSA-N	196.294	0.793	0	50	ACAA	
O=C1NC(=O)C2(CCCC2)N1	126199	JTTFXYHJDZZDQK-UHFFFAOYSA-N	154.169	0.139	0	50	ACAA	in-vitro
COC(=O)[C@H]1COc2ccccc2O1	151879	SNLAAGHHNZECPE-SECBINFHSA-N	194.186	0.999	0	50	ACAA	
COc1cc(C)nc(N)n1	389856	SNWZXTZIZWBIDQ-UHFFFAOYSA-N	139.158	0.376	0	50	ACAA	in-vitro
Cc1cc(C)nc(S(C)(=O)=O)n1	2510664	ZHPSNGCLCHWTRG-UHFFFAOYSA-N	186.236	0.497	0	50	ACAA	
COC(=O)c1cccc2c1NC(=O)C2	2577878	XVJRNLIMSQFUAI-UHFFFAOYSA-N	191.186	0.968	0	50	ACAA	in-vitro
CNCC(=O)Nc1ccc(F)cc1	3308069	DCYVSTTZRRMADT-UHFFFAOYSA-N	182.198	0.984	0	50	ACAA	in-vitro
OCCN(CCO)C[C@H]1CC=CCC1	3684071	HGUDHCKQWSFJIO-NSHDSACASA-N	199.294	0.629	0	50	ACAA	
O=C1CNCCN1C1CCCCC1	4503355	OSFLFWJEDYTKEX-UHFFFAOYSA-N	182.267	0.751	0	50	ACAA	
CNc1nc2[nH]c(O)cc(=O)c2s1	5686975	VOVRAHNUMSFRIG-UHFFFAOYSA-N	197.219	0.732	0	50	ACAA	in-vitro
COC[C@H]1CCCNC1	12137846	ZVNNEPYIBDITIW-ZETCQYMHSA-N	129.203	0.632	0	50	ACAA	in-vitro
Cc1nc2c(O)cccc2c(=O)[nH]1	18145500	YJDAOHJWLUNFLX-UHFFFAOYSA-N	176.175	0.937	0	50	ACAA	in-vivo
Nc1nccn2ccnc12	26995176	RZLXZEJRGRNLQR-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
C[C@@]1(CN)CCO1	143196631	MXDPNQXVFYMEEG-YFKPBYRVSA-N	101.149	0.124	0	50	ACAA	
C=CC[C@@](C)(C(=O)O)N(C)C	144228670	SPQSMIVNVQVYMP-QMMMGPOBSA-N	157.213	0.967	0	50	ACAA	
Cn1nccc1[C@@H]1C[C@H]1CN	164775706	CLRWYPCOFFOSDC-NKWVEPMBSA-N	151.213	0.482	0	50	ACAA	
CCOC(=O)c1cc(C=O)nn1C	219241052	MPICOIXRDHVAPP-UHFFFAOYSA-N	182.179	0.409	0	50	ACAA	
c1cn([C@H]2CCCNCC2)nn1	224939233	AHGXYHGWKDLIPH-QMMMGPOBSA-N	166.228	0.593	0	50	ACAA	
O[C@@]1(CF)CCCNC1	226077106	LTZUIJKEJOMTTF-ZCFIWIBFSA-N	133.166	0.070	0	50	ACAA	
OCc1nccc(Br)n1	238665569	UAZXMXILUUQZSG-UHFFFAOYSA-N	189.012	0.731	0	50	ACAA	
N[C@@H]1C[C@@H]2CC[C@H](C1)O2	238790036	LTDXJGJQKVIVHB-KVSKUHBBSA-N	127.187	0.655	0	50	ACAA	
OC[C@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@H]42	247964047	YRPDBVIWODXMKW-KTAYFMQGSA-N	148.205	0.737	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@H]2[C@H](O)[C@H]2C1	250585625	FTWSDBRXBABRTG-JIGDXULJSA-N	199.250	0.844	0	50	ACAA	
N[C@H]1C[C@@H](C(=O)NCC(F)F)C1	335661933	WEDXUZFAYGJDHI-SYDPRGILSA-N	178.182	0.105	0	50	ACAA	
C[C@H]1NCC[C@@H]1N1CCC(O)CC1	601012406	FWWANGSNOPNAEA-SCZZXKLOSA-N	184.283	0.194	0	50	ACAA	
COc1ccc(C(N)=S)cn1	124413	YAKXWVMVPOHRGZ-UHFFFAOYSA-N	168.221	0.724	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H](O)CO1	3884538	VSQPEDPYPBOLOK-LURJTMIESA-N	189.211	0.530	0	50	ACAA	
CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC1=O	4025583	QGMAWEIDGADSAC-YUMQZZPRSA-N	198.266	0.282	0	50	ACAA	biogenic,in-vitro
O=C(c1ccncc1)N1CCNCC1	4218870	YLYAETTZHAUHNX-UHFFFAOYSA-N	191.234	0.127	0	50	ACAA	in-vitro
CCn1cncc1C=O	4384378	VHWIECSRYTXFHX-UHFFFAOYSA-N	124.143	0.716	0	50	ACAA	in-vitro
CNC1CCN(C(=O)C(C)C)CC1	12359825	GQJYXOKCLICWMY-UHFFFAOYSA-N	184.283	0.853	0	50	ACAA	in-vitro
CN[C@H](C)Cc1cnccn1	12397657	ITYOKRJDUQGDII-SSDOTTSWSA-N	151.213	0.627	0	50	ACAA	in-vitro
Nc1ccccc1[C@H](N)CCO	12648168	GFFPCBOESULXHQ-SECBINFHSA-N	166.224	0.651	0	50	ACAA	in-vitro
Oc1ncc(F)c(=S)[nH]1	16952028	SOEINGHMICSQAA-UHFFFAOYSA-N	146.146	0.984	0	50	ACAA	
CNC(C)(C)COC	19092339	PEZCONMNKQLFHS-UHFFFAOYSA-N	117.192	0.631	0	50	ACAA	in-vitro
Nc1cnn(C(F)F)c1	26510661	JYZVNUKJBUJJIK-UHFFFAOYSA-N	133.101	0.860	0	50	ACAA	in-vitro
CC(C)(CO)CN1CCOCC1	31623718	UUQOWECHDHGAEH-UHFFFAOYSA-N	173.256	0.337	0	50	ACAA	
CON(C)C(=O)C(C)C	34539722	HAWUPFPGLDIOFA-UHFFFAOYSA-N	131.175	0.662	0	50	ACAA	
CS(=O)(=O)CC1CCNCC1	34928968	LGYCYNNJLVQISG-UHFFFAOYSA-N	177.269	0.031	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(C)nn1	39058553	GNCUVFPHYFZIRH-UHFFFAOYSA-N	166.180	0.962	0	50	ACAA	in-vitro
CCOC(=O)CN1CCSCC1	54957269	OIOSZBXAWCXWPL-UHFFFAOYSA-N	189.280	0.598	0	50	ACAA	in-vitro
OC[C@H]1CNC[C@@H]1C(F)(F)F	79571435	FTCZDLFPXLYLEE-UHNVWZDZSA-N	169.146	0.377	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]1C(=O)O	90635747	IMJKDYRGASHUBX-RRPHZQQHSA-N	187.195	0.690	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC2(CCOCC2)CN1	257812749	BUQRRZGYJHMZNO-SSDOTTSWSA-N	185.223	0.230	0	50	ACAA	
O=c1cc[nH]c2c(Cl)cnn12	616568565	UDGGFFQUEZJZQV-UHFFFAOYSA-N	169.571	0.676	0	50	ACAA	
CN1CCN=C1[C@@H](N)C1CC1	1535646326	XSCBKMWXVNNUDY-ZETCQYMHSA-N	153.229	0.068	0	50	ACAA	
Cc1ccnc(N)n1	404289	GHCFWKFREBNSPC-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
Cc1oc(=O)oc1C	2504803	QYIOFABFKUOIBV-UHFFFAOYSA-N	114.100	0.850	0	50	ACAA	in-vitro
OCc1cncs1	2527712	WKBQQWDVVHGWDB-UHFFFAOYSA-N	115.157	0.635	0	50	ACAA	in-vitro
CCCCNc1nc(N)nc(N)n1	2527927	CVKGSDYWCFQOKU-UHFFFAOYSA-N	182.231	0.248	0	50	ACAA	in-vitro
CCOC(=O)[C@H](OC)C(=O)C(F)F	4255123	LMNQHSHJXFKRQY-RXMQYKEDSA-N	196.149	0.399	0	50	ACAA	
O[C@@H]1CC[C@H]2C[C@H]21	5049665	DXESCHCZVDAYPL-KVQBGUIXSA-N	98.145	0.777	0	50	ACAA	
CC1(C)CN[C@H](C(=O)O)C1	5086399	BDNWSJQJILLEBS-YFKPBYRVSA-N	143.186	0.459	0	50	ACAA	in-vitro
C[C@@H]1CN([C@H](C)C(=O)O)C[C@@H](C)O1	11798217	MXAGXWIBRZPNRW-BWZBUEFSSA-N	187.239	0.569	0	50	ACAA	
CC(C)n1cncc1CO	12383160	ONPSVGKOIVAXHJ-UHFFFAOYSA-N	140.186	0.956	0	50	ACAA	in-vitro
COC(=O)c1ccc(CO)o1	14490201	GCVVHNKBMLQFCY-UHFFFAOYSA-N	156.137	0.559	0	50	ACAA	in-vitro
OCCNCc1ccccc1F	16449678	KQBZLORTKBGHPZ-UHFFFAOYSA-N	169.199	0.908	0	50	ACAA	in-vitro
COCCN1CC[C@@H](C(=O)O)C1	19090486	RLLNXVHUZMRQJM-SSDOTTSWSA-N	173.212	0.039	0	50	ACAA	in-vitro
C[C@H]1CCS1(=O)=O	43761626	TXAHBJCGDFTYDQ-BYPYZUCNSA-N	120.173	0.193	0	50	ACAA	
CC[C@@H]1C(=O)N[C@@H]1CC	45069895	YNQMKEWSLSOMHK-NTSWFWBYSA-N	127.187	0.921	0	50	ACAA	
O=c1[nH]nc(C2CCC2)o1	54957054	GWNHOOFZBSVHNW-UHFFFAOYSA-N	140.142	0.630	0	50	ACAA	in-vitro
C1CC2(C1)CCN2	71790472	YKNUXXRRPRLOBW-UHFFFAOYSA-N	97.161	0.902	0	50	ACAA	
C=COCCON	79069619	XZTSFVPMMQNIAJ-UHFFFAOYSA-N	103.121	0.037	0	50	ACAA	in-vitro
Cn1ccc2nc[nH]c(=O)c21	85210321	WOGXCJVRXWCZIS-UHFFFAOYSA-N	149.153	0.262	0	50	ACAA	in-vitro
COc1cc(N)c(C)cn1	88189856	QCLQAVOXSZVEGY-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
OC1CN(c2ccccc2)C1	95743289	DAOXYMJNDJMGHK-UHFFFAOYSA-N	149.193	0.868	0	50	ACAA	
O=C1N[C@H]2C=C[C@H]1C=C[C@@H]1C[C@@H]12	104281164	UWBUMLKEJIIIDS-HXFLIBJXSA-N	161.204	0.863	0	50	ACAA	
COC(=O)[C@@H]1c2ccccc2C[C@@H]1O	147045782	JLOISLZLPYEDAM-VHSXEESVSA-N	192.214	0.860	0	50	ACAA	
COC(=O)c1nc(Cl)n(C)n1	238350584	KAEPFAJSYRAVGA-UHFFFAOYSA-N	175.575	0.255	0	50	ACAA	
O[C@H]1CC[C@H](N2CCOCC2)CC1	242390280	AIFIVCWONKRRJQ-MGCOHNPYSA-N	185.267	0.622	0	50	ACAA	in-vitro
CC[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2C	958527670	DAORKOIGPRMBBQ-GZBOUJLJSA-N	198.310	0.711	0	50	ACAA	
OC1(C(Cl)(Cl)Cl)CNC1	1857780183	QKEMUQJXJXSFJX-UHFFFAOYSA-N	190.457	0.691	0	50	ACAA	
O=C1COc2cccnc2N1	155857	ANHQLUBMNSSPBV-UHFFFAOYSA-N	150.137	0.413	0	50	ACAA	in-vitro
Cn1nnc2cc(CN)ccc21	158988	QPFIBLSSLODPBG-UHFFFAOYSA-N	162.196	0.427	0	50	ACAA	in-vitro
CC(=O)N[C@H](CC(C)C)C(N)=O	399349	PHPXQAHAQREGGN-SSDOTTSWSA-N	172.228	0.023	0	50	ACAA	
O=Cc1n[nH]cc1Cl	1494998	JCXMSYLXHJLALJ-UHFFFAOYSA-N	130.534	0.876	0	50	ACAA	in-vitro
CC(=O)NCC(C)C	1583154	VDQMVRFHUYAKJL-UHFFFAOYSA-N	115.176	0.779	0	50	ACAA	endogenous,in-man
CCOC(=O)C(F)C(=O)OCC	1605023	GOWQBFVDZPZZFA-UHFFFAOYSA-N	178.159	0.451	0	50	ACAA	in-vitro
O=C(O)c1cncc(Cl)n1	2570716	KGGYMBKTQCLOTE-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
CCO[C@@H](O)C(F)F	4254932	WEEOMNFWRCDRJI-SCSAIBSYSA-N	126.102	0.606	0	50	ACAA	in-vitro
Cc1n[nH]c2ncnc(N)c12	4353327	VQXHGXDVBHJJJU-UHFFFAOYSA-N	149.157	0.244	0	50	ACAA	in-vitro
NC[C@H]1CC(=O)N(c2ccccc2)C1	6096782	LVPVQEFVVFAEKA-SECBINFHSA-N	190.246	0.998	0	50	ACAA	in-vitro
C=CN1CC[C@@H](C(=O)CSC)C1=O	6658260	GWZMDRBKVVICHC-ZETCQYMHSA-N	199.275	0.911	0	50	ACAA	in-vitro
NCc1ccc[nH]1	11848725	YXMWGHKZTMANIJ-UHFFFAOYSA-N	96.133	0.473	0	50	ACAA	in-vitro
N[C@H]1CC=CC[C@@H]1C(=O)O	12953420	CQINMZNDBYQHKR-WDSKDSINSA-N	141.170	0.365	0	50	ACAA	in-vitro
NC(=O)c1ccc(Cl)nn1	16123717	NMCKZYHQHAZHIO-UHFFFAOYSA-N	157.560	0.229	0	50	ACAA	in-vitro
CCNCCn1cccn1	19089383	WGXJFYMKBJEBEF-UHFFFAOYSA-N	139.202	0.493	0	50	ACAA	in-vitro
Cc1cc(-n2cnnn2)cc(N)c1C	19092790	SQWVCPXNTJGIFG-UHFFFAOYSA-N	189.222	0.861	0	50	ACAA	in-vitro
CSc1ncnc(N)n1	19093284	SQROAKSRUALIEJ-UHFFFAOYSA-N	142.187	0.176	0	50	ACAA	in-vitro
c1ccc(NCn2cncn2)nc1	19299974	PCXLFDYHBHKQHP-UHFFFAOYSA-N	175.195	0.743	0	50	ACAA	aggregator
Clc1nnc(Cl)nn1	34121779	HXXFMIAFWKZHDY-UHFFFAOYSA-N	150.956	0.573	0	50	ACAA	
COC(=O)C1C2CCC1C2C(=O)OC	45027871	IBQDOWNTSQIXIP-UHFFFAOYSA-N	198.218	0.605	0	50	ACAA	
COC(=O)[C@H]1[C@@H](N)[C@H]2C=C[C@H]1C2	100163214	JPBJMTQAACXLEW-HSNKUXOKSA-N	167.208	0.309	0	50	ACAA	
O[C@H]1CC[C@@H]2[C@@H]3C[C@@H](C[C@H]3O)[C@@H]12	101144025	FADYYDJZPDURNG-KIOSUUARSA-N	168.236	0.774	0	50	ACAA	
OC[C@@H]1CC[C@H](C(F)(F)F)NC1	107460190	YOBHLDWPCVVZPC-PHDIDXHHSA-N	183.173	0.909	0	50	ACAA	
C[C@H]1C[C@H](N)C1	148961156	GNHDRVDLNQEOPA-SYDPRGILSA-N	85.150	0.744	0	50	ACAA	
O=S1(=O)[C@H]2CCC[C@H]1[C@@H](O)CC2	216343601	UJHKHCFLDHUSLW-FXQIFTODSA-N	190.264	0.477	0	50	ACAA	
CNCC1CC(F)C1	258470549	IFFKIAULRGXFGB-UHFFFAOYSA-N	117.167	0.954	0	50	ACAA	
CC(C)(C)[C@@H]1CNC(=O)[C@H](C(=O)O)C1	521400255	CKBRUPWCFKHQOK-NKWVEPMBSA-N	199.250	0.869	0	50	ACAA	
C=CC(=O)NC1CCN(OC)CC1	692124808	WUYZTTWWGGNZLD-UHFFFAOYSA-N	184.239	0.314	0	50	ACAA	
CCN1CCN=C1N[C@@H]1C=CCC1	1776003784	HCHGNJRDPOKBOP-SECBINFHSA-N	179.267	0.986	0	50	ACAA	
NC(=O)c1ccc2nc(N)sc2c1	246899	HPRLVAQRFQEQPF-UHFFFAOYSA-N	193.231	0.977	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1ccc(F)cc1	388692	JKFYKCYQEWQPTM-SSDOTTSWSA-N	169.155	0.910	0	50	ACAA	in-vitro
COCCOCCOC	1689760	SBZXBUIDTXKZTM-UHFFFAOYSA-N	134.175	0.296	0	50	ACAA	in-vivo
O=C(O)[C@@H]1C[C@H]2C[C@@H]1CC[C@H]2O	3120706	FSQSHXLJRFYYMV-LXGUWJNJSA-N	170.208	0.868	0	50	ACAA	
O=C(CO)c1ccc2c(c1)OCCO2	4680514	FHUCEIUGQFHJJW-UHFFFAOYSA-N	194.186	0.633	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)CC	13346968	KXSBWGSJFSEIED-YFKPBYRVSA-N	131.175	0.287	0	50	ACAA	in-vitro
O=c1ccc2[nH]ccc2[nH]1	14985944	FSHSBDMOHYYHRB-UHFFFAOYSA-N	134.138	0.856	0	50	ACAA	in-vitro
O[C@@H]1C[C@@H]2C=C[C@H]1C2	16990746	MKOSBHNWXFSHSW-DSYKOEDSSA-N	110.156	0.943	0	50	ACAA	
CC(=O)[C@@H]1CCCNC1	19088710	NPESJLMSOHJUQQ-SSDOTTSWSA-N	127.187	0.575	0	50	ACAA	in-vitro
CCCC[C@H]1NCCN(C)C1=O	19090548	GRWAGOYADKISGI-MRVPVSSYSA-N	170.256	0.607	0	50	ACAA	in-vitro
C[C@@H](N)C(=O)NC1CCCCC1	19509515	MPBMXQCKDZECDT-SSDOTTSWSA-N	170.256	0.783	0	50	ACAA	in-vitro
COC1CCN(C2CCNCC2)CC1	37266416	QYTOCUJJGMOUDF-UHFFFAOYSA-N	198.310	0.849	0	50	ACAA	in-vitro
CCOC(=O)c1n[nH]c(C)n1	38915998	TXHKICGVVGEHBN-UHFFFAOYSA-N	155.157	0.290	0	50	ACAA	in-vitro
CC(=O)c1ccnc(N)c1	39407668	OZNURVDNAKVKGM-UHFFFAOYSA-N	136.154	0.866	0	50	ACAA	in-vitro
O=C(O)CC(=O)Nc1ccccc1O	90636183	TXXGQRAXXNILFB-UHFFFAOYSA-N	195.174	0.805	0	50	ACAA	
COC(=O)[C@@H]1CCNC(=O)CC1	215507554	XNAYEIBOTNDYMF-LURJTMIESA-N	171.196	0.076	0	50	ACAA	
CC1(C)NCC[C@@H]1N1CC[C@@H](O)C1	226620635	BSGWXBLKTVSRLJ-BDAKNGLRSA-N	184.283	0.194	0	50	ACAA	
CO[C@H]1C[C@H](O)C1	238367816	OSYROIVZPXZWOK-SYDPRGILSA-N	102.133	0.156	0	50	ACAA	
COC(=O)Cc1cn(C)nc1C	259614079	FEJIHYDHXHRBRC-UHFFFAOYSA-N	168.196	0.444	0	50	ACAA	
COC(=O)c1ncc(CN)s1	259758421	OXEJSSAUGGPXBZ-UHFFFAOYSA-N	172.209	0.388	0	50	ACAA	
COC(=O)CC1CC(N)C1	306957838	UPEINOXKGUAGPX-UHFFFAOYSA-N	143.186	0.287	0	50	ACAA	
C[C@H]1CC[C@@H](N2CCNCC2)CN1	669381967	CBFCVIAPGYQCSY-VHSXEESVSA-N	183.299	0.032	0	50	ACAA	
O=C(O)C1=C(F)CNCC1	1772801431	KYFCAPPUVOAQMQ-UHFFFAOYSA-N	145.133	0.288	0	50	ACAA	
CSc1cc(C=O)n(C)n1	1857785596	ALVGHOQUBRTYIP-UHFFFAOYSA-N	156.210	0.955	0	50	ACAA	
N[C@@H](COCc1ccccc1)C(=O)O	86010	IDGQXGPQOGUGIX-VIFPVBQESA-N	195.218	0.615	0	50	ACAA	biogenic,in-vitro
CC1(C)OC(=O)C[C@@H]1C(=O)O	155692	UZBOWOQARWWIER-SCSAIBSYSA-N	158.153	0.413	0	50	ACAA	biogenic,in-vitro
O=C(O)CNc1ccc(O)cc1	156001	WRUZLCLJULHLEY-UHFFFAOYSA-N	167.164	0.889	0	50	ACAA	biogenic,in-vitro
O=C(O)C1CC1	1587860	YMGUBTXCNDTFJI-UHFFFAOYSA-N	86.090	0.481	0	50	ACAA	in-vitro
C[C@@H](NCCO)[C@@H](O)c1ccccc1	1615764	WDGSTBTXYPCSLW-MWLCHTKSSA-N	195.262	0.690	0	50	ACAA	in-vitro
CNc1ncnc(Cl)c1N	1745659	RIYBSFHJIOZYLD-UHFFFAOYSA-N	158.592	0.754	0	50	ACAA	in-vitro
CCn1ncc(N)c1C	2558420	XIIAZKSXQSTSEQ-UHFFFAOYSA-N	125.175	0.794	0	50	ACAA	in-vitro
CC1(C)OCC(=O)CO1	2567285	ASFQDNDZFGFMMP-UHFFFAOYSA-N	130.143	0.338	0	50	ACAA	in-vitro
Cc1ccncc1N	2582043	IBKMZYWDWWIWEL-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
O=c1cc[nH]c(=S)[nH]1	5127810	ZEMGGZBWXRYJHK-UHFFFAOYSA-N	128.156	0.432	0	50	ACAA	world
O=c1[nH]cnc2[nH]ccc12	8638189	FBMZEITWVNHWJW-UHFFFAOYSA-N	135.126	0.251	0	50	ACAA	in-vitro
Nc1cncs1	16696910	LKFXYYLRIUSARI-UHFFFAOYSA-N	100.146	0.725	0	50	ACAA	in-vitro
Cc1nc(C(N)=O)co1	22606247	OBFUZQPNGSXDLY-UHFFFAOYSA-N	126.115	0.082	0	50	ACAA	
CC1(O)CCNCC1	34616879	CXBLQEIODBBSQD-UHFFFAOYSA-N	115.176	0.121	0	50	ACAA	in-vitro
CCCC1=CC(=O)O[C@H]1O	39319458	KQMCGGGTJKNIMC-SSDOTTSWSA-N	142.154	0.588	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C[C@@H](C)OC1=O	43763144	SSFOINLQPHQBMJ-UHNVWZDZSA-N	158.153	0.111	0	50	ACAA	
CC1(C)OC(=O)N2CCNC[C@H]21	59617782	VCSKBGUWXIZMGD-LURJTMIESA-N	170.212	0.189	0	50	ACAA	in-vitro
Cc1ccc(CO)nn1	85210644	FBXMCKLYDLEXMR-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	
Cn1nc(Cl)cc1C(=O)O	90505174	CSKGTUGORXMNNS-UHFFFAOYSA-N	160.560	0.772	0	50	ACAA	in-vitro
CN1CC(F)(F)C[C@H]1CO	95743459	XTBIVKQOFIPRQX-YFKPBYRVSA-N	151.156	0.318	0	50	ACAA	in-vitro
COC(=O)CC1CC(O)C1	114526530	XMAIKRHUQZOPSW-UHFFFAOYSA-N	144.170	0.320	0	50	ACAA	
CC1(C)NCC[C@H]1N1CCC[C@H](O)C1	205361212	IWPLPUHCKYAKQK-VHSXEESVSA-N	198.310	0.584	0	50	ACAA	
COC(=O)Cn1nc(Cl)nc1C	238404723	PWTUJLMCUIYSQU-UHFFFAOYSA-N	189.602	0.413	0	50	ACAA	
C=CC(=O)N(C)C[C@H]1COCCO1	863970585	MUOZEPOJOQSCOT-QMMMGPOBSA-N	185.223	0.046	0	50	ACAA	
C1CCN(c2nn[nH]n2)CC1	88908	BOCVCZVEFAXXGB-UHFFFAOYSA-N	153.189	0.190	0	50	ACAA	in-vitro
NC12CC3CC(C1)CC(N)(C3)C2	248737	FOLJMFFBEKONJP-UHFFFAOYSA-N	166.268	0.995	0	50	ACAA	
N[C@@H]1c2ccccc2CC[C@@H]1O	4100547	NBUGQUVHXNWCTQ-VHSXEESVSA-N	163.220	0.994	0	50	ACAA	in-vitro
Cc1ccc(O)c(C[C@H](N)C(=O)O)c1	4796099	RPDMZAYNSCPHJK-QMMMGPOBSA-N	195.218	0.655	0	50	ACAA	
CC(=O)OC/C=C\COC(C)=O	4977549	VZUAUHWZIKOMFC-ARJAWSKDSA-N	172.180	0.669	0	50	ACAA	in-vitro
N[C@H](CO)c1ccc2c(c1)OCO2	12404658	QAHLXPAHEYIQMN-SSDOTTSWSA-N	181.191	0.407	0	50	ACAA	in-vitro
NCCNC(=O)c1ccc(F)cc1	13834266	OTSNCERWNGFUEG-UHFFFAOYSA-N	182.198	0.514	0	50	ACAA	in-vitro
Cc1cccc2c(=O)[nH]c(N)nc12	16051426	NLLZAHIPYDRNRQ-UHFFFAOYSA-N	175.191	0.814	0	50	ACAA	in-vivo
COC(=O)c1ccnc(SC)n1	21303301	IDXMZCVTPNXTBD-UHFFFAOYSA-N	184.220	0.985	0	50	ACAA	
O=C1C=C(Br)CO1	30677957	GQSKFTFPHAXZSA-UHFFFAOYSA-N	162.970	0.822	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NC1[C@@H]2CNC[C@H]12	38283543	QIYOMZXJQAKHEK-DHBOJHSNSA-N	198.266	0.729	0	50	ACAA	
Cc1ccc2c(=O)[nH]c(N)nc2c1	38916252	MVWSAUGKNXPFDM-UHFFFAOYSA-N	175.191	0.814	0	50	ACAA	
c1nc2c(s1)CCNCC2	39134663	UEPDSFGZZGGLJL-UHFFFAOYSA-N	154.238	0.831	0	50	ACAA	
C[C@@]1(F)CCNC1	72266347	OKAPCSXSRDTDMC-RXMQYKEDSA-N	103.140	0.708	0	50	ACAA	in-vitro
N[C@H]1C[C@@H](F)C1	100482985	APCSZMINSACNSQ-JPYJGEKTSA-N	89.113	0.446	0	50	ACAA	
O=C1NC(=O)[C@H]2CCCCC[C@H]12	147762959	HAIRZFFPWCTTKP-BQBZGAKWSA-N	167.208	0.839	0	50	ACAA	
C1C[C@@H](NC2CSC2)CO1	259882059	YLNAGPCOOJWNON-ZCFIWIBFSA-N	159.254	0.480	0	50	ACAA	
C[C@H]1CC[C@H]2C[C@H]1NC2=O	306667037	JLVHADRTIRIQNY-LYFYHCNISA-N	139.198	0.921	0	50	ACAA	
CCCC(=O)N1CCS(=O)CC1	260873	ZCIBAAUDSICGKC-UHFFFAOYSA-N	189.280	0.377	0	50	ACAA	
C[C@@H](O)CN1CCCC1	394010	BPYANEJZLUMJNA-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	in-vitro
C=C=CC(=O)OCC	403287	GLSUOACRAMLJIW-UHFFFAOYSA-N	112.128	0.891	0	50	ACAA	in-vitro
O=CC(=O)c1ccc(C(=O)C=O)cc1	2529155	DTCYNRIBBFRFNN-UHFFFAOYSA-N	190.154	0.450	0	50	ACAA	
O=C(O)CC[C@@H]1CCCCN1	2530027	AYRHHRXKZJGDSA-ZETCQYMHSA-N	157.213	0.993	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)[C@@H](O)C[C@H]1O	5275407	WGXSWJYIAWIGBQ-SOSBWXJGSA-N	144.214	0.774	0	50	ACAA	
CCOC(=O)[C@@H]1CCOC1=O	5650635	JVRMSXLSEPWFIT-YFKPBYRVSA-N	158.153	0.113	0	50	ACAA	
C[C@H]1CCC[C@H](CCO)N1	15781545	RLVLWHOXXDDCNY-JGVFFNPUSA-N	143.230	0.899	0	50	ACAA	
CC(F)(F)C(N)=O	16158444	XJGBNZRVGOENRN-UHFFFAOYSA-N	109.075	0.127	0	50	ACAA	in-vitro
O=C(O)c1ccccc1OCCO	19966570	ZRPKEUVFESZUKX-UHFFFAOYSA-N	182.175	0.756	0	50	ACAA	in-vitro
N[C@@H]1CCCCC[C@H]1O	32099053	ZWOFTVSNNFYPAB-RNFRBKRXSA-N	129.203	0.639	0	50	ACAA	
CNCCN1CCC(C)CC1	32445502	OUCLILLLTYQVKW-UHFFFAOYSA-N	156.273	0.938	0	50	ACAA	in-vitro
CC(C)C[C@H](N)S(=O)(=O)O	34474406	GDJHBCNLZUWQRF-RXMQYKEDSA-N	167.230	0.205	0	50	ACAA	
Nc1c[nH]c(Cl)cc1=O	39051521	ZQVVXGWZNUNTFS-UHFFFAOYSA-N	144.561	0.611	0	50	ACAA	
COC(=O)CCc1nc(Cl)n[nH]1	61714960	QJYOJRKRRFXRCU-UHFFFAOYSA-N	189.602	0.564	0	50	ACAA	
COc1ccc(CN)nc1OC	66054549	NTAVZWOOCDEXMK-UHFFFAOYSA-N	168.196	0.558	0	50	ACAA	in-vitro
O=[S@@](O)C(F)F	101740575	PFTYKBCYTNZWCX-UHFFFAOYSA-N	116.088	0.431	0	50	ACAA	in-vitro
O=C(O)c1c[nH]nc1[C@@H]1CCCNC1	306802189	ABEROPGYRSMYSF-ZCFIWIBFSA-N	195.222	0.575	0	50	ACAA	
CC1(C)[C@H](CN)CCS1(=O)=O	1535538948	HPFNTWSEMAJJRX-LURJTMIESA-N	177.269	0.158	0	50	ACAA	
CN1C[C@@H]2CCC[C@H](O)[C@H]2C1	1535543628	KPCSLTQLINMOCA-CIUDSAMLSA-N	155.241	0.709	0	50	ACAA	
C[C@H](O)CONC(=O)[C@@H](C)C1CC1	1775999999	PCYGOMGNJRQYOW-BQBZGAKWSA-N	187.239	0.461	0	50	ACAA	
OCCc1cccnc1	161624	YPWSASPSYAWQRK-UHFFFAOYSA-N	123.155	0.616	0	50	ACAA	in-vitro
Nc1cc2nc[nH]c2cc1N	186908	SJVPHAOWYMKBPE-UHFFFAOYSA-N	148.169	0.727	0	50	ACAA	in-vitro
COC(=O)c1ncccc1O	334928	MHKKUZDJUGIOBC-UHFFFAOYSA-N	153.137	0.574	0	50	ACAA	in-vitro
O=C(O)CCn1cccc1	1673860	RZJWSGHNRLPGHP-UHFFFAOYSA-N	139.154	0.963	0	50	ACAA	in-vitro
Nc1ccc2c(=O)oc(=O)[nH]c2c1	2512961	GBYOVJPPABNNPV-UHFFFAOYSA-N	178.147	0.064	0	50	ACAA	in-vitro
Nc1ccc2c(c1)NC(=O)CO2	3883688	GEPGYMHEMLZMBC-UHFFFAOYSA-N	164.164	0.600	0	50	ACAA	in-vitro
NCCCN1CCCC[C@@H]1CO	6855179	XVLFXZIUUXPZHR-SECBINFHSA-N	172.272	0.182	0	50	ACAA	in-vitro
CNC[C@@H](O)c1ccco1	11802904	PLZGRWOGYMZWLZ-ZCFIWIBFSA-N	141.170	0.532	0	50	ACAA	
CC[C@@](C)(N)CO	12404635	QHKGDMNPQAZMKD-RXMQYKEDSA-N	103.165	0.106	0	50	ACAA	in-vitro
C[C@@H](CCO)n1cccn1	19092976	ZTISHUJSCJXXRX-ZETCQYMHSA-N	140.186	0.827	0	50	ACAA	in-vitro
NN1C[C@H]2CCC[C@@H]2C1	19169975	FJYWNYLUZBMVKI-RNFRBKRXSA-N	126.203	0.592	0	50	ACAA	in-vitro
NC1CCN([C@@H]2CCCC[C@@H]2O)CC1	37690843	RZZMYIRPKVMLDC-MNOVXSKESA-N	198.310	0.713	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCC(F)(F)CN1	39059247	BFZRDTSYFQNDDT-BYPYZUCNSA-N	165.139	0.458	0	50	ACAA	in-vitro
CC(=O)Cn1nc(C2CC2)cc1N	66324290	QJMXYCIOSULMRA-UHFFFAOYSA-N	179.223	0.932	0	50	ACAA	
O=C1N[C@@H]2C=C[C@H]3C=C[C@H]3[C@@H]12	71785460	GYPPRXMRVLHKHP-WCTZXXKLSA-N	147.177	0.473	0	50	ACAA	
O=S1(=O)N=C(O)c2cccnc21	79058066	TYWYQFLITLNVEM-UHFFFAOYSA-N	184.176	0.089	0	50	ACAA	in-vitro
CNC(=O)c1csc(NC)n1	85210083	SCKUMUAJSWJVDN-UHFFFAOYSA-N	171.225	0.544	0	50	ACAA	in-vitro
FC1CN(C2CCNCC2)C1	95644388	QCJPGIFKFKZXAQ-UHFFFAOYSA-N	158.220	0.392	0	50	ACAA	
O=C(NCCO)[C@H]1C[C@@H]2C=C[C@H]1C2	101543152	SOBKSPRFLXNMAI-VGMNWLOBSA-N	181.235	0.307	0	50	ACAA	
C1CNC[C@H]([C@@H]2CCCNC2)C1	114338437	IKNFMHZKPYNCLN-NXEZZACHSA-N	168.284	0.986	0	50	ACAA	
COC(=O)c1c(C)ccc(N)c1N	140455296	HFBDZYFGBQLJEH-UHFFFAOYSA-N	180.207	0.946	0	50	ACAA	
COC(=O)[C@@H]1CC[C@H](F)CN1	169433112	LPDWBMIPQSKOIL-WDSKDSINSA-N	161.176	0.250	0	50	ACAA	
CCCCCC(=O)[C@H](N)CO	200483255	XHBORPUMNWPCEH-SSDOTTSWSA-N	159.229	0.455	0	50	ACAA	
COC(=O)c1nc(N)n2ccccc12	257833010	JWQWLMFPHNBWFV-UHFFFAOYSA-N	191.190	0.703	0	50	ACAA	
CSCCN1CCOC1=O	773428651	IKGXRXXWVCLOOT-UHFFFAOYSA-N	161.226	0.802	0	50	ACAA	
COC[C@]1(CO)C=CCC1	1536220375	CBKSYECDLUZCLR-MRVPVSSYSA-N	142.198	0.962	0	50	ACAA	
N[C@@H](Cc1ccc(F)cc1)C(=O)O	113778	XWHHYOYVRVGJJY-QMMMGPOBSA-N	183.182	0.780	0	50	ACAA	biogenic,in-vitro
Cc1cccc(OCC(N)=O)c1	142313	GOVBTAZVUFGTFB-UHFFFAOYSA-N	165.192	0.859	0	50	ACAA	
O=C(O)c1ccc(O)cn1	334926	CGRRUFNHHQCLDZ-UHFFFAOYSA-N	139.110	0.485	0	50	ACAA	in-vitro
Cc1cc(N(C)C)cc(=O)[nH]1	403650	PPPYULUVIYHEJZ-UHFFFAOYSA-N	152.197	0.749	0	50	ACAA	
Cn1ncc2c(N)nc(Cl)nc21	1581344	IXLBKCICUWBZOQ-UHFFFAOYSA-N	183.602	0.599	0	50	ACAA	in-vitro
CCNC(=O)C(=O)Nc1nccs1	2361518	GVAUCTMGAKIJPO-UHFFFAOYSA-N	199.235	0.218	0	50	ACAA	
Nc1nc(N)c2c(n1)CCCC2	3898886	ILYYGQJVLQUTAM-UHFFFAOYSA-N	164.212	0.520	0	50	ACAA	
O=Cc1[nH]ncc1Br	4262629	UWGFONONBAIDAF-UHFFFAOYSA-N	174.985	0.985	0	50	ACAA	in-vitro
O=C(O)C1=NO[C@H]2CCC[C@H]12	4290074	KQTVLXDCOVTAKY-WHFBIAKZSA-N	155.153	0.626	0	50	ACAA	
CC(=O)COCC(C)=O	4530166	ICOZHMGZBBNHMH-UHFFFAOYSA-N	130.143	0.181	0	50	ACAA	
NC1CC1	8437671	HTJDQJBWANPRPF-UHFFFAOYSA-N	57.096	0.108	0	50	ACAA	in-vitro
CC(C)N1C[C@@H](CO)CC1=O	11893155	HJRSONVKDMDDFC-ZETCQYMHSA-N	157.213	0.236	0	50	ACAA	in-vitro
Cn1c(O)nc(Cl)cc1=O	18272301	SGLXGFAZAARYJY-UHFFFAOYSA-N	160.560	0.139	0	50	ACAA	in-vitro
Cc1nc(CO)co1	33835607	BGPDSEDYUPFTBI-UHFFFAOYSA-N	113.116	0.475	0	50	ACAA	in-vitro
NC(=O)CC(F)(F)F	36379657	MZBSJLAGBUNNLH-UHFFFAOYSA-N	127.065	0.424	0	50	ACAA	in-vitro
O=Cc1ccnn1-c1ncccn1	72190455	JOLFRTAXJFBODE-UHFFFAOYSA-N	174.163	0.475	0	50	ACAA	in-vitro
C1CC(NC2COC2)C1	82488631	LVIXCAQDKFMQAB-UHFFFAOYSA-N	127.187	0.527	0	50	ACAA	
C[C@@H]1CC(O)=CC(=O)O1	100650308	PXNRZJNTMDCHFR-SCSAIBSYSA-N	128.127	0.764	0	50	ACAA	
O=Cc1ccc([N+](=O)[O-])nc1	143587253	FJIUIBAOGRIIDR-UHFFFAOYSA-N	152.109	0.802	0	50	ACAA	
CC1(C)CO[C@H](C(=O)O)CO1	216416297	NHTBHQKOBPEMDC-YFKPBYRVSA-N	160.169	0.265	0	50	ACAA	
CO[C@](C)(CO)C1CC1	238411153	MBOZFNQTNKETKI-SSDOTTSWSA-N	130.187	0.794	0	50	ACAA	in-vitro
O=S1(=O)C[C@@H]2CC[C@@H](C2)N1	685944196	YZGLVCAZNUJNCC-RITPCOANSA-N	161.226	0.088	0	50	ACAA	
Cc1nc(CO)oc1C(=O)O	1857783447	PMBUYRFHRNVANR-UHFFFAOYSA-N	157.125	0.174	0	50	ACAA	
C[C@@H]1CC[C@@H]2CNC(=N)N2C1	2325801280	AOKIWCXGYYRIFR-RNFRBKRXSA-N	153.229	0.625	0	50	ACAA	
Nc1ccc(F)cc1N	152599	KWEWNOOZQVJONF-UHFFFAOYSA-N	126.134	0.990	0	50	ACAA	in-vitro
Cc1noc(C)c1N	158485	INSUSOZBMWJGDG-UHFFFAOYSA-N	112.132	0.874	0	50	ACAA	in-vitro
Cc1noc(N)c1C	164496	PYNDWPFZDQONDV-UHFFFAOYSA-N	112.132	0.874	0	50	ACAA	in-vitro
CCN1C(=O)CN(C)C1=S	402521	QVLPHASWYNLQSK-UHFFFAOYSA-N	158.226	0.065	0	50	ACAA	in-vitro
CC(C)(C)[C@H](O)CO	409180	YVHAOWGRHCPODY-RXMQYKEDSA-N	118.176	0.386	0	50	ACAA	
CCN1CCC[C@H]1CO	4901311	GHQCZUMSSZNLJP-ZETCQYMHSA-N	129.203	0.463	0	50	ACAA	in-vitro
CNC(=O)C1CCCC1	5209186	CFFSQQUADJWJBU-UHFFFAOYSA-N	127.187	0.923	0	50	ACAA	
NNc1nnc(C(F)(F)F)s1	12336338	SKFBUURCTZKJRA-UHFFFAOYSA-N	184.146	0.843	0	50	ACAA	in-vitro
CCO[C@H]1CCNC1	14632024	KEBOYHJEUFJZPE-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
COC(=O)c1cc[nH]c1	15446243	WLBNVSIQCFHAQB-UHFFFAOYSA-N	125.127	0.801	0	50	ACAA	in-vitro
CCN[C@@H]1CCCC[C@H]1O	19092682	NIMUFNCQZMSSAG-HTQZYQBOSA-N	143.230	0.899	0	50	ACAA	in-vitro
CCN(C)CCN(C)CC	19365684	BWTBHGDNJBIYAQ-UHFFFAOYSA-N	144.262	0.890	0	50	ACAA	
COC(C)(C)ON	34103901	HAWYTJZHQIXQCP-UHFFFAOYSA-N	105.137	0.259	0	50	ACAA	in-vitro
CC(=O)Nc1cc(N)ccn1	35653837	JXLUCZOWEKZFQZ-UHFFFAOYSA-N	151.169	0.622	0	50	ACAA	in-vitro
COC(=O)c1cncc(N(C)C)c1	38575739	UZBCZKOYJMGKCW-UHFFFAOYSA-N	180.207	0.934	0	50	ACAA	in-vitro
CCNCCCCCO	49804429	GZIGHROPGNILHK-UHFFFAOYSA-N	131.219	0.759	0	50	ACAA	
O=C1OC[C@]2(c3ccccn3)C[C@@H]12	100021736	PKMRSAWOGMFTNH-OIBJUYFYSA-N	175.187	0.896	0	50	ACAA	
COC(=O)C1=CC[C@H]2O[C@@H]2C1	100042738	UULQKSMVRFWMGD-RNFRBKRXSA-N	154.165	0.647	0	50	ACAA	
O[C@H]1C[C@@H]2C=C[C@@H]1C[C@@H]2O	101053555	KAZXCICULANIQQ-YWIQKCBGSA-N	140.182	0.304	0	50	ACAA	
Nc1nc2ccccc2[n+](=O)[nH]1	199613609	YGEIWWUWIQKYTJ-UHFFFAOYSA-N	163.160	0.060	0	50	ACAA	in-vitro
C1=CC[C@]2(CCOC2)NC1	950756214	ZSQCVVZXLKLGHN-MRVPVSSYSA-N	139.198	0.695	0	50	ACAA	
Nc1cc(=O)nc2sccn12	1857780535	OQEGNWWCQNGYQA-UHFFFAOYSA-N	167.193	0.338	0	50	ACAA	
N[C@@H](CC(=O)c1ccccc1)C(=O)O	19523	QXRCVKLRAOSZCP-QMMMGPOBSA-N	193.202	0.671	0	50	ACAA	in-vitro
COc1cncc(C(N)=S)n1	333053	HETPLKRGKLWGFL-UHFFFAOYSA-N	169.209	0.119	0	50	ACAA	
CC(C)(C)C[C@H](N)C(=O)O	391810	LPBSHGLDBQBSPI-YFKPBYRVSA-N	145.202	0.835	0	50	ACAA	in-vitro
CO[C@@H]1CCCC[C@H]1O	2558236	DCQQZLGQRIVCNH-RNFRBKRXSA-N	130.187	0.936	0	50	ACAA	
S=C1N[C@H]2CCCC[C@@H]2N1	5134041	INYFNNKRGLROQV-WDSKDSINSA-N	156.254	0.775	0	50	ACAA	in-vitro
CN[C@@H]1CCCCC1=O	5353677	LWXRVGSVNXASAD-ZCFIWIBFSA-N	127.187	0.718	0	50	ACAA	
COC(=O)Cc1ccncc1	8294949	ZOKQLMMQYVXILS-UHFFFAOYSA-N	151.165	0.797	0	50	ACAA	in-vitro
Cn1ccsc1=N	12504702	YGUHKHFHVUKJQH-UHFFFAOYSA-N	114.173	0.566	0	50	ACAA	
CNCC(F)(F)F	13997583	XZYJNHZNHGUSNY-UHFFFAOYSA-N	113.082	0.768	0	50	ACAA	in-vitro
NCCCOc1cccnc1	19088654	YMKBFDMRGWLFIS-UHFFFAOYSA-N	152.197	0.809	0	50	ACAA	in-vitro
O=C(O)COC(F)(F)F	32629452	CZXZCEUXKFLRHN-UHFFFAOYSA-N	144.048	0.607	0	50	ACAA	
O=C1C[C@@H]2C=C[C@H]3CC(=O)C1C23	45027920	HCFCEGBTMHZQQI-SQIYRPLWSA-N	162.188	0.967	0	50	ACAA	
NC1CCN(CC2CCOCC2)CC1	52170973	WPRDDJXDDYCXFJ-UHFFFAOYSA-N	198.310	0.836	0	50	ACAA	
O=C1NCC2(CCC2)O1	78730920	WCLVEVZRKNTHLY-UHFFFAOYSA-N	127.143	0.649	0	50	ACAA	in-vitro
CC1(C)CNCCC1=O	82411297	KXBPUMSPCLLXRZ-UHFFFAOYSA-N	127.187	0.575	0	50	ACAA	in-vitro
O[C@@]1(C(F)(F)F)CCNC[C@H]1F	97759082	KJZOLOJJHHQFKF-UHNVWZDZSA-N	187.136	0.611	0	50	ACAA	
CCOC(=O)C1=CNCCS1	137254303	RCONQUSZVHGZQW-UHFFFAOYSA-N	173.237	0.727	0	50	ACAA	
NC(=O)NCCc1cccc(O)c1	143088058	OKJKIWMQIZJLFG-UHFFFAOYSA-N	180.207	0.603	0	50	ACAA	
COC(=O)c1ccnc([C@H](C)N)c1	211757206	YCRPNOBBLPDMJK-LURJTMIESA-N	180.207	0.888	0	50	ACAA	
CCn1nnc2c1CC[C@H](C(=O)O)C2	213844036	GFANZVGQMFJSBW-LURJTMIESA-N	195.222	0.488	0	50	ACAA	
O=C(O)c1ccc(F)c(=O)[nH]1	215774316	KHTTWFGNUPHEEZ-UHFFFAOYSA-N	157.100	0.212	0	50	ACAA	in-vitro
OC1(Cc2ccn[nH]2)CCNCC1	221285623	BDEYKUPCUVFKHF-UHFFFAOYSA-N	181.239	0.067	0	50	ACAA	
COC(=O)c1cnc2c(c1)CNC2=O	238416936	NDZQERQVDIUZCU-UHFFFAOYSA-N	192.174	0.112	0	50	ACAA	in-vitro
CNCC1=CCSC1	521399235	ZNFOPRZWTGKILW-UHFFFAOYSA-N	129.228	0.879	0	50	ACAA	
CN(C)C(=O)[C@H](CN)C(F)(F)F	685947663	YIFYBOAEIAHMBU-BYPYZUCNSA-N	184.161	0.212	0	50	ACAA	
C=CC(=O)N1CCN(C)C(=O)[C@H]1CC	952884963	WDOUTECLHSLJNJ-MRVPVSSYSA-N	196.250	0.252	0	50	ACAA	
N[C@@H](C1CCC1)[C@]1(O)CCOC1	958527623	BSDQDZXQSSKJAI-IUCAKERBSA-N	171.240	0.265	0	50	ACAA	
C[C@@H]1O[C@@]2(CN)CC[C@H]1C2	1857781147	ZBTUYDJAQVWUAS-FXQIFTODSA-N	141.214	0.903	0	50	ACAA	
Cc1cn2[nH]c(=N)cc(C)c2n1	1857783294	VZHFXNGKKWOEON-UHFFFAOYSA-N	162.196	0.759	0	50	ACAA	
Cc1[nH]c(C)c2c(=O)n(C)ncc12	114452	BAJNXTBBZPQOMC-UHFFFAOYSA-N	177.207	0.878	0	50	ACAA	
Cc1ccc(OC[C@@H](O)CN)cc1	289623	AWPYDAIDERIOHM-VIFPVBQESA-N	181.235	0.693	0	50	ACAA	
CCCOCCOCCO	2545292	DJCYDDALXPHSHR-UHFFFAOYSA-N	148.202	0.422	0	50	ACAA	
CCc1cc(O)n[nH]1	4494836	OBTFNIOWJJRVQV-UHFFFAOYSA-N	112.132	0.678	0	50	ACAA	
CNCc1nc(-c2ccccn2)no1	19089549	IBQBDXASLVFLIO-UHFFFAOYSA-N	190.206	0.851	0	50	ACAA	
CN(C)C(C)(C)CN	19795797	PKZCRWFNSBIBEW-UHFFFAOYSA-N	116.208	0.285	0	50	ACAA	in-vitro
Cc1ncn(C)c1C(=O)O	20445545	OPSKQGQJCODPET-UHFFFAOYSA-N	140.142	0.427	0	50	ACAA	in-vitro
CN(C=O)C[C@H](C(=O)O)C(F)(F)F	25720902	WTUAFIXYDMFHQY-SCSAIBSYSA-N	199.128	0.338	0	50	ACAA	
Cc1nnco1	32228391	ZMSIFDIKIXVLDF-UHFFFAOYSA-N	84.078	0.378	0	50	ACAA	in-vitro
CCS(=O)(=O)/C=C/SC(=N)N	33385763	PFLBYQIKOFSMLA-ONEGZZNKSA-N	194.281	0.519	0	50	ACAA	
NOCC(F)(F)F	34448426	LZHLKGAMXQASQE-UHFFFAOYSA-N	115.054	0.439	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H]1N	36379810	PYTANBUURZFYHD-DMTCNVIQSA-N	71.123	0.354	0	50	ACAA	in-vitro
FC1(F)CNCCOC1	91305608	YCIHVCYQAJLPIF-UHFFFAOYSA-N	137.129	0.242	0	50	ACAA	in-vitro
C=CC(=O)N1C[C@H](CO)OC(C)(C)C1	158639746	IDPCTHOHVDDYFU-MRVPVSSYSA-N	199.250	0.171	0	50	ACAA	
O=C1OCCN1[C@H]1CCCNCC1	226482800	LFEZAYZKVYITKA-QMMMGPOBSA-N	184.239	0.581	0	50	ACAA	
COC(=O)c1ccc2c(n1)CCC2=O	238403427	DROIISWLNLLMTI-UHFFFAOYSA-N	191.186	0.997	0	50	ACAA	
O=C1[C@H]2C=C[C@H]3C(=O)[C@H]4C=C[C@@H]1[C@@H]4[C@H]23	257355563	BIRCTSWEBQJWAN-UXOIPIPASA-N	186.210	0.989	0	50	ACAA	
C=CC(=O)N1CCO[C@H](COC)C1	706651677	BDCVQAWTLJUGAF-QMMMGPOBSA-N	185.223	0.046	0	50	ACAA	
N[C@@H](C1CC1)[C@]1(O)CCCOCC1	958527711	FDDWHPHDRPMRFC-UWVGGRQHSA-N	185.267	0.655	0	50	ACAA	
C[C@H](CN)[C@H](F)C(=O)O	1772718231	ZDIYIUYHQGBXKC-DMTCNVIQSA-N	135.138	0.004	0	50	ACAA	
c1c[nH]cn1	901039	RAXXELZNTBOGNW-UHFFFAOYSA-N	68.079	0.410	0	50	ACAA	metabolite,world
CS(=O)(=O)c1ccc(CCN)cc1	1494946	XFXSJOHJDZJFCP-UHFFFAOYSA-N	199.275	0.591	0	50	ACAA	in-vitro
CCO[C@@H](C)O[C@H](C)CO	2507575	VLECUSKDVHMJKF-RNFRBKRXSA-N	148.202	0.766	0	50	ACAA	
CCCC[C@H](NC=O)C(=O)O	2560913	IRIJLKLYPXLQSQ-LURJTMIESA-N	159.185	0.376	0	50	ACAA	in-vitro
CC(C)(C)c1[nH]nc(O)c1CCN	4235064	DBPGMSYKGUQMMM-UHFFFAOYSA-N	183.255	0.914	0	50	ACAA	in-vitro
Cc1nc(CCN)cs1	5175393	GLEZGSKBHYTSAD-UHFFFAOYSA-N	142.227	0.953	0	50	ACAA	in-vitro
O=C(O)Cc1ccc(CC(=O)O)cc1	12358784	SLWIPPZWFZGHEU-UHFFFAOYSA-N	194.186	0.941	0	50	ACAA	in-vitro
COc1cnccc1N	14982098	GPMHHELOMRCBRN-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
O=C(O)[C@@H](F)C(F)(F)C(=O)O	15442369	ONVXOMZCAAXUJR-PVQJCKRUSA-N	172.058	0.129	0	50	ACAA	
CCN1C[C@@H](C(=O)O)CCC1=O	15635600	BDOVKBMNIWNGIL-LURJTMIESA-N	171.196	0.330	0	50	ACAA	in-vitro
CCn1cncc1CO	15635628	FRNCAMZAPFINSG-UHFFFAOYSA-N	126.159	0.395	0	50	ACAA	in-vitro
COc1cnccc1C(=O)O	16698236	BPFAUAVGNNFDID-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	biogenic,in-vitro
CC(=O)Nc1ccc(OCCN)cc1	20224524	GMAAGXQXYFWZEH-UHFFFAOYSA-N	194.234	0.983	0	50	ACAA	in-vitro
C1CO[C@@H]2CCNC[C@@H]2C1	24181147	QVUHVUAMDYNYRF-JGVFFNPUSA-N	141.214	0.775	0	50	ACAA	in-vitro
C[C@@](N)(C(=O)O)c1ccco1	34111586	FKVAWEVSZYLWIO-ZETCQYMHSA-N	155.153	0.538	0	50	ACAA	in-vitro
C[C@H]1CNC(=O)c2cccn21	51943254	NKPXFSLXXRPFKL-LURJTMIESA-N	150.181	0.793	0	50	ACAA	
NC(=O)NC(=O)Cc1ccco1	71774144	CARWPYIBQFQRGS-UHFFFAOYSA-N	168.152	0.017	0	50	ACAA	
NC1([C@@H]2CCOC2)CC1	78725170	XFQJUQLTALCDAR-ZCFIWIBFSA-N	127.187	0.514	0	50	ACAA	in-vitro
OC[C@@H]1CCOC2(CCOCC2)C1	86908021	FMIITHDTPFFAGS-SECBINFHSA-N	186.251	0.955	0	50	ACAA	
O=C1OC[C@H]2CC[C@@H]12	147627896	UJFCQYSTPCFCII-RFZPGFLSSA-N	112.128	0.569	0	50	ACAA	
COC(=O)C(C)(C)C(N)=S	212099105	MWIPUIVPAYBEOF-UHFFFAOYSA-N	161.226	0.472	0	50	ACAA	
C=CC(=O)NCc1nocc1C	708233028	YIDBKPNODRBELN-UHFFFAOYSA-N	166.180	0.785	0	50	ACAA	
O=C1Cc2cc(C(=O)O)ccc2CN1	888088152	XEWPMORYHHWESK-UHFFFAOYSA-N	191.186	0.557	0	50	ACAA	
NC[C@]1(Cl)CC1(F)F	1857782984	HGNBAJQAWRFHTE-GSVOUGTGSA-N	141.548	0.962	0	50	ACAA	
CCOC(=O)c1cncnc1	404120	YCWDQAKDVQNVAR-UHFFFAOYSA-N	152.153	0.653	0	50	ACAA	in-vitro
COC[C@H](N)[C@@H](O)c1ccccc1	409381	SNTCCWUWWYWRLN-UWVGGRQHSA-N	181.235	0.694	0	50	ACAA	
CCCS(=O)(=O)O	2022078	KCXFHTAICRTXLI-UHFFFAOYSA-N	124.161	0.284	0	50	ACAA	in-vitro
Cn1ncc(Cl)c1CN	2537600	RZXLCHNMSSOLHE-UHFFFAOYSA-N	145.593	0.532	0	50	ACAA	
CN(CCO)c1ccc(C(=O)O)cc1	2559704	WNUGWSVNXGNCTB-UHFFFAOYSA-N	195.218	0.813	0	50	ACAA	in-vitro
CCn1cc(CN)c(C)n1	2576725	RGMVBQDEJONUNA-UHFFFAOYSA-N	139.202	0.670	0	50	ACAA	in-vitro
C[C@@H](C(N)=O)n1nnc2ccccc21	5362309	ACNUXHCSCYARSE-LURJTMIESA-N	190.206	0.478	0	50	ACAA	
CC(C)CCOC(=O)[C@H](C)O	5441107	CRORGGSWAKIXSA-ZETCQYMHSA-N	160.213	0.957	0	50	ACAA	in-man
CN(C)C(=O)c1ccco1	5508939	CXBLJKFKCLWTJR-UHFFFAOYSA-N	139.154	0.981	0	50	ACAA	
C[C@H]1SC(=N)NC1=O	5527921	KFQICKLJAUSMRR-UWTATZPHSA-N	130.172	0.173	0	50	ACAA	
CCN1CCC[C@H]1C(=O)OC	6667037	QHWKVODROGDHIE-ZETCQYMHSA-N	157.213	0.644	0	50	ACAA	
NCc1ccc2nccn2c1	12370205	YGXHRFPVDFQLNF-UHFFFAOYSA-N	147.181	0.793	0	50	ACAA	in-vitro
CCn1cnnc1[C@H](C)N	12413871	YQFABFCRGKQFAG-YFKPBYRVSA-N	140.190	0.318	0	50	ACAA	
Cc1nc(CC(=O)O)no1	19682132	PXSGMGFLCWXLJN-UHFFFAOYSA-N	142.114	0.005	0	50	ACAA	in-vitro
CNC(=O)CCC(C)(C)N	54957016	AUVCJBULBBYBHJ-UHFFFAOYSA-N	144.218	0.250	0	50	ACAA	in-vitro
C/C=C/SC[C@H](N)C(=O)O	59704678	HYGGRRPFVXHQQW-HRJJCQLASA-N	161.226	0.665	0	50	ACAA	biogenic,in-vitro
CO[C@H]1C[C@H](N)C1	101787539	CTZHBPUHGUPFSN-SYDPRGILSA-N	101.149	0.123	0	50	ACAA	
COC(=O)[C@]1(C)COCCC1=O	144325927	AJZICXLGVPFUJT-MRVPVSSYSA-N	172.180	0.155	0	50	ACAA	in-vitro
CC1(C)[C@H](CC(=O)O)C[C@H]1O	196116555	XDFSYWTZDRKXKZ-NTSWFWBYSA-N	158.197	0.868	0	50	ACAA	
C[C@H](N)C1(F)CC1	214880218	WOUAWTWMWPLNGS-BYPYZUCNSA-N	103.140	0.836	0	50	ACAA	
COC(=O)[C@@H]1CC[C@H]2NCC[C@H]2C1	250370142	NVFNCIZYUNIPTE-DJLDLDEBSA-N	183.251	0.938	0	50	ACAA	
O=C1C[C@H](C(=O)O)c2cccnc2N1	1535543610	GJNIFIJTMORLNT-LURJTMIESA-N	192.174	0.592	0	50	ACAA	
F[C@H]1C[C@H]2CNC[C@H]1C2	1857779292	BAWCGEDYCDTGTF-XVMARJQXSA-N	129.178	0.954	0	50	ACAA	
C[C@@H](N)COc1cccc(C(=O)O)n1	1857783006	IJLRLFHWFQHSFJ-ZCFIWIBFSA-N	196.206	0.506	0	50	ACAA	
Cn1cc(Cl)c(C=O)n1	163210	MLGDASSMRFJUMZ-UHFFFAOYSA-N	144.561	0.886	0	50	ACAA	in-vitro
CN1CCN(c2ncccc2N)CC1	168814	IFHQJBQZOLOOHW-UHFFFAOYSA-N	192.266	0.416	0	50	ACAA	
C[C@H](O)CC[C@H](C)O	388717	OHMBHFSEKCCCBW-WDSKDSINSA-N	118.176	0.528	0	50	ACAA	in-vitro
CCOC(=O)[C@@]1(C)CCN(C)C1=O	394069	IKUAGUJQYKVILR-VIFPVBQESA-N	185.223	0.418	0	50	ACAA	
Nc1ccn([C@H]2CCCCO2)c(=O)n1	399552	JFDHZABYVILPSO-MRVPVSSYSA-N	195.222	0.525	0	50	ACAA	
CC(C)C(=O)N[C@H]1CCCNC1=O	405595	WBILPFQZVFQOBB-ZETCQYMHSA-N	184.239	0.037	0	50	ACAA	
C[C@H](C(=O)O)N1CCCC1	811646	HAEBOIOLDSOIGG-ZCFIWIBFSA-N	143.186	0.555	0	50	ACAA	in-vitro
Cc1cccc(=O)n1C	1559165	POAHPUAXLGJEIJ-UHFFFAOYSA-N	123.155	0.694	0	50	ACAA	
CCOC(=O)CC(=O)OCC	1648281	IYXGSMUGOJNHAZ-UHFFFAOYSA-N	160.169	0.503	0	50	ACAA	endogenous,in-man
O=S(=O)(O)c1cc(O)ccc1O	1663856	IKQCSJBQLWJEPU-UHFFFAOYSA-N	190.176	0.345	0	50	ACAA	investigational
O=C(C(=O)n1ccnc1)n1ccnc1	1872066	ONRNRVLJHFFBJG-UHFFFAOYSA-N	190.162	0.060	0	50	ACAA	in-vitro
CN1CCC(C(=O)O)CC1	2556447	HCKNAJXCHMACDN-UHFFFAOYSA-N	143.186	0.413	0	50	ACAA	in-vitro
Cc1nc2ncccc2c(=O)[nH]1	3628712	SYCITQZLAKXVGZ-UHFFFAOYSA-N	161.164	0.627	0	50	ACAA	in-vitro
O=C1CC[C@H](C(=O)N2CCCCC2)N1	3779713	GOWRRBABHQUJMX-MRVPVSSYSA-N	196.250	0.278	0	50	ACAA	in-man
O=C(O)C1=NO[C@H]2CCC[C@@H]12	4290073	KQTVLXDCOVTAKY-UHNVWZDZSA-N	155.153	0.626	0	50	ACAA	
COc1ccncc1N	4344107	STWMPIWLSQKHSJ-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
CC(C)N1C[C@@H](C(=O)O)CCC1=O	12382459	AURZNDIACRTZIX-ZETCQYMHSA-N	185.223	0.718	0	50	ACAA	in-vitro
COC[C@@H]1CCNC1	14632405	GTINRJGGSAKCEO-ZCFIWIBFSA-N	115.176	0.242	0	50	ACAA	in-vitro
CC(C)[C@H]1N[C@H](C(=O)O)CS1	19517820	MZCNGVXYLYQSTG-WDSKDSINSA-N	175.253	0.758	0	50	ACAA	
CC[C@H](C)N1CCNCC1	19735215	ZHHCLIRTNOSAPB-QMMMGPOBSA-N	142.246	0.690	0	50	ACAA	in-vitro
Cc1nn(C)cc1CN1CCNCC1	20045657	DAGWFQZOVZCPGT-UHFFFAOYSA-N	194.282	0.134	0	50	ACAA	in-vitro
O=C(O)[C@@H](O)COCc1ccccc1	22001532	LYSUHDDCSREYHC-VIFPVBQESA-N	196.202	0.649	0	50	ACAA	in-vitro
NS(=O)(=O)c1cccnc1Cl	22174620	GUYJBKABCVQXFR-UHFFFAOYSA-N	192.627	0.382	0	50	ACAA	
C[C@H]1C=NN(C)[C@@H]1C	22205956	QZXPNIFNBFPOML-NTSWFWBYSA-N	112.176	0.942	0	50	ACAA	
C[C@@H]1NCCN2CCC[C@H]12	22594473	JTFHNFCIQLHQAY-JGVFFNPUSA-N	140.230	0.443	0	50	ACAA	in-vitro
CN1CC[C@@]2(CCCNC2)C1=O	23508767	LWGBOQLUNPTPFH-SECBINFHSA-N	168.240	0.218	0	50	ACAA	
C1CN([C@@H]2CCSC2)CCO1	23550032	JYXQEHQPZNBICQ-MRVPVSSYSA-N	173.281	0.824	0	50	ACAA	
CC(C)(C(N)=O)C1CCNCC1	38350383	IYHDDZKWBDQHIX-UHFFFAOYSA-N	170.256	0.498	0	50	ACAA	in-vitro
Cc1cc2cnnc(O)n2n1	42384332	VKMRAAUOBWABLR-UHFFFAOYSA-N	150.141	0.138	0	50	ACAA	in-vitro
CC[C@@]1(C(N)=O)CCCNC1	62852734	NFBWNWYIEDNOBA-MRVPVSSYSA-N	156.229	0.252	0	50	ACAA	in-vitro
Cc1cnc(CCN)nc1	63049576	UUTLAFKDTSDYTR-UHFFFAOYSA-N	137.186	0.286	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@H]2C[C@H]1C(=O)O2	142150193	YWHQIVJPIBHBSV-VAYJURFESA-N	156.137	0.023	0	50	ACAA	in-vitro
CC1(C)OCC2(CO2)CO1	142701958	DSQBODCCEIZOAR-UHFFFAOYSA-N	144.170	0.538	0	50	ACAA	
COCC(=O)CC(=O)OC(C)(C)C	168178975	LOFQPGJUYHMGIO-UHFFFAOYSA-N	188.223	0.934	0	50	ACAA	in-vitro
O[C@@H]1CCN[C@H]2CCC[C@@H]21	227692711	QBJPYDROHNVNAT-BIIVOSGPSA-N	141.214	0.509	0	50	ACAA	
CCOC(=O)[C@@H]1[C@H]2COC[C@H]21	238790033	XAESUVRCRNJFDR-ZMONIFLSSA-N	156.181	0.442	0	50	ACAA	in-vitro
O[C@H]1C[C@H]2[C@@H]3C[C@H](C[C@H]3O)[C@H]2C1	253615868	CHKGQWQNECUXJI-MMDZMLKVSA-N	168.236	0.774	0	50	ACAA	
N[C@H]1C[C@H]2CC[C@H]1C[C@H]2C(=O)O	307470991	WLSWKHIKVUKXAW-CWKFCGSDSA-N	169.224	0.835	0	50	ACAA	
COC=CC(OC)OC	1857790618	JGVSIZVWGGQMPY-UHFFFAOYSA-N	132.159	0.765	0	50	ACAA	
COc1ncccc1N	166871	YXFAOWYMDGUFIQ-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
COC(=O)c1ccc(NC(C)=O)nc1	169844	UVGHZQJGBJMCRG-UHFFFAOYSA-N	194.190	0.827	0	50	ACAA	
OCC1CC=CC1	1435886	ADLKZHGHNJBOOC-UHFFFAOYSA-N	98.145	0.945	0	50	ACAA	in-vitro
CC(C)CCS(=O)(=O)O	1555532	HYZYOKHLDUXUQK-UHFFFAOYSA-N	152.215	0.920	0	50	ACAA	
C=C/C=C/C(=O)O	1747122	SDVVLIIVFBKBMG-ONEGZZNKSA-N	98.101	0.813	0	50	ACAA	in-vitro
O=C(O)Cc1c[n+]2ccsc2[nH]1	6455555	FQIBVYSYFWBQHP-UHFFFAOYSA-O	183.212	0.442	0	50	ACAA	
Cc1nnc(S)nc1O	11914473	NKOPQOSBROLOFP-UHFFFAOYSA-N	143.171	0.174	0	50	ACAA	in-vitro
NC(=S)NCc1cccnc1	13545439	IDUGONKKOKQBPJ-UHFFFAOYSA-N	167.237	0.415	0	50	ACAA	
Cc1ccc(CNN)cn1	19395204	HKENUDRBRCXGFD-UHFFFAOYSA-N	137.186	0.353	0	50	ACAA	
C1CN[C@@H]2CCCN[C@@H]2C1	24181297	RQPDLNSKAAOHTF-HTQZYQBOSA-N	140.230	0.490	0	50	ACAA	
O=C(O)c1cnc2n[nH]cc2c1	35569579	DRCBQOFOFJGWGA-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
NCc1cnc(Cl)nc1	75629393	MHCBYPRBJFPLPP-UHFFFAOYSA-N	143.577	0.589	0	50	ACAA	in-vitro
CC(C)(O)CCCO	82164116	HAIVWDGLCRYQMC-UHFFFAOYSA-N	118.176	0.530	0	50	ACAA	in-vitro
C[C@@H]1CC[C@H](O)[C@H]1O	100788646	KANFKJUPLALTDB-SRQIZXRXSA-N	116.160	0.138	0	50	ACAA	
O=C(O)C[C@@H]1C[C@H]2COC[C@@H](C1)N2	102241296	XHWQDXCNSUIEBL-RNLVFQAGSA-N	185.223	0.228	0	50	ACAA	
Cc1ccc2[nH]nnc(=O)c2c1	114746550	CEWDCEMCFUGDMG-UHFFFAOYSA-N	161.164	0.627	0	50	ACAA	in-vitro
Cc1nc(N)c2c(n1)NC(=O)C2(C)C	213606992	HWHGUFWOACUAMX-UHFFFAOYSA-N	192.222	0.597	0	50	ACAA	
CC[C@@H]1CN(C)CC[C@H]1N	238267081	IIBJSSXWRVFQHK-HTQZYQBOSA-N	142.246	0.675	0	50	ACAA	
CCn1nc(C)c(C(=O)OC)c1C=O	238856128	UWZADWBYZASRRJ-UHFFFAOYSA-N	196.206	0.811	0	50	ACAA	
CCO[C@@H]1CCN[C@@H]1C	601012362	BMIFAMPFDDQXJO-RNFRBKRXSA-N	129.203	0.773	0	50	ACAA	
C=CC(=O)N1CC(C)(COC)C1	863970439	KCFTWXUQKQYLPK-UHFFFAOYSA-N	169.224	0.667	0	50	ACAA	
COC(=O)CNC(=O)c1ccco1	155095	MPRFBNLQEYNYQK-UHFFFAOYSA-N	183.163	0.182	0	50	ACAA	
N[C@@H](Cc1ccc(O)cc1)C(=O)O	266964	OUYCCCASQSFEME-QMMMGPOBSA-N	181.191	0.347	0	50	ACAA	endogenous,fda
CCSc1nnn[nH]1	2170181	GONFBOIJNUKKST-UHFFFAOYSA-N	130.176	0.312	0	50	ACAA	in-vitro
O=C(O)CCN1C(=O)CSC1=O	2323452	FRPAVHFNOFSNDR-UHFFFAOYSA-N	189.192	0.157	0	50	ACAA	in-vitro
NS(=O)(=O)c1cnccc1Cl	2506530	DGIINIBYHCODIH-UHFFFAOYSA-N	192.627	0.382	0	50	ACAA	
COC(=O)CC(=O)C(C)(OC)OC	2545350	ZQFJOBUKEHFXKY-UHFFFAOYSA-N	190.195	0.128	0	50	ACAA	
C[C@H](CN)Cn1cccn1	11804687	ALKBHLMMLZCTGN-SSDOTTSWSA-N	139.202	0.478	0	50	ACAA	in-vitro
CN1[C@@H]2COC[C@H]1CC(=O)C2	12403025	KQXCBNBNYPNNLY-KNVOCYPGSA-N	155.197	0.049	0	50	ACAA	
Cc1nnnn1-c1ccc(O)cc1	12427727	GYQZGPBQMWZVLQ-UHFFFAOYSA-N	176.179	0.676	0	50	ACAA	in-vitro
C[C@@H](O)CN1CCC(C(=O)O)CC1	15781506	FPOZYXKRVKPAHQ-SSDOTTSWSA-N	187.239	0.164	0	50	ACAA	
C[C@H]1CN(CCCCN)C[C@H](C)O1	19402122	ODJBPQYPAKLTSU-UWVGGRQHSA-N	186.299	0.835	0	50	ACAA	in-vitro
Cc1nnc(CC(=O)O)s1	20417491	HNVQOJGVNCLRGI-UHFFFAOYSA-N	158.182	0.474	0	50	ACAA	in-vitro
OCc1coc(Cl)n1	34518813	HMMQMGKNKSNKCV-UHFFFAOYSA-N	133.534	0.820	0	50	ACAA	
Cc1cnc(N)nc1	39053208	MHZNCOBCMWBPPM-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
COC(=O)[C@H]1[C@H]2C=C[C@H]2[C@H]1C(=O)OC	45027729	BHTZSGIDPNEUGW-KVFPUHGPSA-N	196.202	0.381	0	50	ACAA	
CCOC(=O)/C=C(\N)OCC	100004886	XLTPBSBNLKQLHB-AATRIKPKSA-N	159.185	0.386	0	50	ACAA	
Nc1cnc2c(c1)CCNC2	211843570	IJADYESGCIQYJE-UHFFFAOYSA-N	149.197	0.310	0	50	ACAA	
CNCc1cnn(C2CC2)c1	213675399	OATXSOGVEQTBPT-UHFFFAOYSA-N	151.213	0.937	0	50	ACAA	
C1CN([C@@H]2CC[C@H]3CNC[C@H]32)CCO1	306463609	IHEHSFWQPZXNBB-HBNTYKKESA-N	196.294	0.317	0	50	ACAA	
CC1=CN(O)C(C)(C)[C@@H](O)[N+]1=O	334138554	PINKESGGUNWLKE-ZCFIWIBFSA-N	173.192	0.428	0	50	ACAA	
CCCC(=O)N1CCC(=O)N1	675069990	OAQBZFMTLMCWQY-UHFFFAOYSA-N	156.185	0.050	0	50	ACAA	
N=[S@@]1(=O)NC(=O)c2ccccc21	1772618475	HJLKMRCBLRKKQP-GFCCVEGCSA-N	182.204	0.751	0	50	ACAA	
O[C@H]1CCCC[C@H](O)CNCC1	1857783352	GLBJAFOEQLYRIM-IUCAKERBSA-N	173.256	0.262	0	50	ACAA	
COC(=O)c1cn(C)cn1	158580	KZPZTVKOJSKVBV-UHFFFAOYSA-N	140.142	0.207	0	50	ACAA	in-vitro
COc1ccc(C(N)=O)cc1	161203	GUCPYIYFQVTFSI-UHFFFAOYSA-N	151.165	0.794	0	50	ACAA	in-vitro
Nc1c(O)cccc1C(=O)O	388292	WJXSWCUQABXPFS-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	endogenous,in-man
CNC[C@H]1CCCO1	410309	VJUDVVHGQMPPEI-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
O=C(O)CC1CCNCC1	1433204	YFNOTMRKVGZZNF-UHFFFAOYSA-N	143.186	0.461	0	50	ACAA	in-vitro
CCOC(=O)C(OCC)OCC	2166890	XCLBIKIQSCTANZ-UHFFFAOYSA-N	176.212	0.949	0	50	ACAA	in-vitro
O=C(O)[C@@H]1NCCCS1	3645476	IESZQYHPXVRLMD-SCSAIBSYSA-N	147.199	0.124	0	50	ACAA	
N[C@H](CC(F)(F)F)C(=O)O	4240579	AQPCXCOPDSEKQT-UWTATZPHSA-N	157.091	0.351	0	50	ACAA	in-vitro
CCCC[C@@H](C(=O)O)[C@H](O)C(=O)O	4764167	MQVBPERQKIUJRM-RITPCOANSA-N	190.195	0.323	0	50	ACAA	
Cc1noc(C)c1CCC(N)=O	8733291	LPZXCKTYOUCOQP-UHFFFAOYSA-N	168.196	0.709	0	50	ACAA	
CC(C)CN1C[C@H](C(=O)O)CCC1=O	12382257	PWVSYCMYQAMHKP-MRVPVSSYSA-N	199.250	0.966	0	50	ACAA	in-vitro
O=c1cc(N2CCCC2)cn[nH]1	19093229	RMLQAKYTNNQTME-UHFFFAOYSA-N	165.196	0.370	0	50	ACAA	in-vitro
C[C@@H]1CN(C)CCN1C	20230763	UAIVFDJJMVMUGY-SSDOTTSWSA-N	128.219	0.252	0	50	ACAA	
Clc1nccnc1N1CCNCC1	34224121	YSEFEUMYRXRNND-UHFFFAOYSA-N	198.657	0.540	0	50	ACAA	in-vitro
N[C@H](CO)C1CCSCC1	35629987	OIHHYKIZFZQFAV-SSDOTTSWSA-N	161.270	0.449	0	50	ACAA	
O=C(O)[C@@H]1CN1Cc1ccccc1	35882102	XUBLCYDJFIPOPZ-FTNKSUMCSA-N	177.203	0.955	0	50	ACAA	
Cc1noc(C)n1	39343175	HNJOAIYFUCQZAA-UHFFFAOYSA-N	98.105	0.686	0	50	ACAA	
C[C@H]1CCC[C@@H](C)N1CCNC=O	44126233	PUQQLNKMOHUADV-AOOOYVTPSA-N	184.283	0.995	0	50	ACAA	
COC(=O)C=C1COC1	44682269	QUBZUQPHJXYCSI-UHFFFAOYSA-N	128.127	0.116	0	50	ACAA	in-vitro
O=c1[nH]c2sccc2c(=O)o1	60276577	YPNJLKYQXUBRHJ-UHFFFAOYSA-N	169.161	0.543	0	50	ACAA	
C[C@H]1CC(O)=CC(=O)O1	100650310	PXNRZJNTMDCHFR-BYPYZUCNSA-N	128.127	0.764	0	50	ACAA	
O=C1CC(=O)[C@H]2CC[C@H]1C2	111349507	VCYHIHMHWASQAB-WDSKDSINSA-N	138.166	0.945	0	50	ACAA	
OCC(CO)C1CCCC1	117305677	XTIMOHSGGBESMC-UHFFFAOYSA-N	144.214	0.777	0	50	ACAA	in-vitro
OCc1cnn(C2CC2)c1	213588714	HLYZSCOMSOYEHF-UHFFFAOYSA-N	138.170	0.710	0	50	ACAA	
Nc1ccc([C@@H]2CCOC2)nn1	229666222	RBIUSFYFEFYCIL-ZCFIWIBFSA-N	165.196	0.563	0	50	ACAA	
C=CC(=O)N(C)c1cnn(C)c1	306760780	YHQADPIMDWCCCD-UHFFFAOYSA-N	165.196	0.569	0	50	ACAA	
CC1(C)[C@H]2C[C@@H]3C(=O)N[C@@H]([C@@H]2N)[C@H]31	601012708	ZJJYBQZJAGGNJJ-QYYLWSOASA-N	180.251	0.104	0	50	ACAA	
COC(=O)[C@@H]1COC2(CCNCC2)C1	1772717425	BEVOVHQARNNCCW-QMMMGPOBSA-N	199.250	0.318	0	50	ACAA	
Cc1nccn2ncc(C(=O)O)c12	1875328043	VVYLRXQIICMGTO-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
CCn1nccc1N	154804	FSJOLBAFVKSQQJ-UHFFFAOYSA-N	111.148	0.485	0	50	ACAA	in-vitro
Cc1nc(N(C)C)ncc1C(=O)O	347240	VPJJRVRVZCLDGF-UHFFFAOYSA-N	181.195	0.549	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCCN1	2556650	QPNJHVDIRZNKOX-LURJTMIESA-N	143.186	0.302	0	50	ACAA	in-vitro
NCc1cc(C2CC2)[nH]n1	4386894	HBZWOJBTQUEVIF-UHFFFAOYSA-N	137.186	0.746	0	50	ACAA	in-vitro
O=C1CCC[C@@H](S(=O)(=O)O)C1	5282949	LJIKPRYDUUIGEB-ZCFIWIBFSA-N	178.209	0.386	0	50	ACAA	
Cc1ccc2c(c1)nnn2CNC=O	5418074	SULRGUGVNSZKTR-UHFFFAOYSA-N	190.206	0.443	0	50	ACAA	
COC(=O)[C@@H](C)Cn1cccn1	12395874	HZAQNPYNRRIGDW-ZETCQYMHSA-N	168.196	0.692	0	50	ACAA	in-vitro
OC[C@@H]1[C@H](CO)C1(Cl)Cl	12410477	AUOAVOUVRZCQEQ-ZXZARUISSA-N	171.023	0.391	0	50	ACAA	
COCCN1CCC[C@@H](CO)C1	19089188	WQIIVOMLZRWTBB-SECBINFHSA-N	173.256	0.337	0	50	ACAA	in-vitro
c1cc([C@H]2CCCNC2)ncn1	19686348	AOEQLGOAKGIRDB-QMMMGPOBSA-N	163.224	0.944	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CSCN1	21992005	ZRBNETYZYOXTLS-YFKPBYRVSA-N	161.226	0.212	0	50	ACAA	in-vitro
CNCc1cccc(N)n1	39050966	SBPDPCGVLAGBDD-UHFFFAOYSA-N	137.186	0.383	0	50	ACAA	
C=C(N1CCOCC1)N1CCOCC1	43794195	MNEZCVVWTRIDOE-UHFFFAOYSA-N	198.266	0.122	0	50	ACAA	in-vitro
CC[C@H]1CN[C@@H]1C(=O)O	59508960	WIBJWJCHZIGABR-WHFBIAKZSA-N	129.159	0.069	0	50	ACAA	
COc1cnc(C(=O)O)c(F)c1	91692830	MMHJUFRNPHWXOP-UHFFFAOYSA-N	171.127	0.928	0	50	ACAA	in-vitro
COC(=O)c1ccc2c(n1)CNCC2	114453415	MDHWILCUHZPVHE-UHFFFAOYSA-N	192.218	0.514	0	50	ACAA	
NC(=O)[C@]12CCC[C@]1(C(=O)O)C2	139935949	VTIYLPOQQIDHJE-HTQZYQBOSA-N	169.180	0.117	0	50	ACAA	
N[C@H]1CC[C@H](C(F)(F)F)NC1	141179973	DTYKPJTZKOJUHO-CRCLSJGQSA-N	168.162	0.628	0	50	ACAA	
c1cnn(C2C[C@@H]3CC[C@H](C2)N3)n1	169726607	DJVUJLVGHNOJDY-JVHMLUBASA-N	178.239	0.734	0	50	ACAA	
O=C(O)C1(C(F)F)COC1	258641306	YUTDROUNLNBTML-UHFFFAOYSA-N	152.096	0.353	0	50	ACAA	
NCCNC(=O)[C@H]1CCC[C@H](F)C1	335625081	FCPZLEUVSBFYKW-YUMQZZPRSA-N	188.246	0.590	0	50	ACAA	
CCNc1nnc(C(=O)OCC)o1	585139371	OBLNFFVMIDRGMR-UHFFFAOYSA-N	185.183	0.678	0	50	ACAA	
CC(C)C[C@H](N)[C@]1(O)CCN(C)C1	958528786	VIFWKEGYFITDPM-UWVGGRQHSA-N	186.299	0.426	0	50	ACAA	
O=C(O)[C@@H]1CCC2(CCC2)CN1	1535647603	VQAKGJWIRPTSFG-ZETCQYMHSA-N	169.224	0.993	0	50	ACAA	
CC(C)C[C@@H]1NC(=O)NC1=O	79919	WLRZLHCGXUHRIG-YFKPBYRVSA-N	156.185	0.241	0	50	ACAA	in-vitro
CC[C@@H](C)[C@@H](N)C(=O)O	388313	AGPKZVBTJJNPAG-RFZPGFLSSA-N	131.175	0.444	0	50	ACAA	endogenous,in-man
COC(=O)C[C@H]1COC(C)(C)O1	396120	AEMMCWMMNLSHFT-LURJTMIESA-N	174.196	0.701	0	50	ACAA	
CCn1c(=O)oc(=O)c2ccccc21	396969	UHCPCZKBZOSOLC-UHFFFAOYSA-N	191.186	0.975	0	50	ACAA	in-vitro
Cn1cc(N)cn1	2552486	LBGSWBJURUFGLR-UHFFFAOYSA-N	97.121	0.002	0	50	ACAA	in-vitro
CCN(CC)C(=O)CNC	3423890	RHUYLAPWIXLSEF-UHFFFAOYSA-N	144.218	0.074	0	50	ACAA	in-vitro
CC[C@@H](CO)NCc1cccnc1	5823225	MZEYJPLETFKZSH-JTQLQIEISA-N	180.251	0.942	0	50	ACAA	in-vitro
O=C(O)[C@H]1NC[C@@H]2CCC[C@H]12	8699297	KWRNCAUXSJOYQO-ACZMJKKPSA-N	155.197	0.459	0	50	ACAA	in-vitro
NC(=O)Cc1cccnc1	12359076	YDHIMEXEGOCNHU-UHFFFAOYSA-N	136.154	0.109	0	50	ACAA	
COC(=O)c1cc(N)c2cn[nH]c2c1	14983015	YZIGKUNUQRNMJL-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
C1CNC[C@H](N2CCCC2)C1	32445548	DSRVXZMXCPNZDO-SECBINFHSA-N	154.257	0.834	0	50	ACAA	in-vitro
Cc1csc2c(=O)[nH]c(=O)[nH]c12	38583541	XFXGDEBYBPGDLF-UHFFFAOYSA-N	182.204	0.586	0	50	ACAA	in-vitro
COC(=O)[C@@H]1Cc2ccc(N)cc2N1	44138706	HEEIYQARUDOUMI-VIFPVBQESA-N	192.218	0.778	0	50	ACAA	in-vitro
NCCC1CCC(O)CC1	45028214	FNHBFOVJIPXNFL-UHFFFAOYSA-N	143.230	0.886	0	50	ACAA	in-vitro
CC[C@H](C)[C@@H](N)C(=O)OC	56963146	YXMMTUJDQTVJEN-NTSWFWBYSA-N	145.202	0.533	0	50	ACAA	
COc1cc(C(=O)O)ccc1CO	58826965	BVTRLERJUCFVNY-UHFFFAOYSA-N	182.175	0.886	0	50	ACAA	in-vitro
C1CNC2(C1)COC2	72194282	VLQFZIFJADDQOU-UHFFFAOYSA-N	113.160	0.139	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1C(=O)CC(=O)C[C@@H]1C	101052813	TZJGKEPNZDAOES-RCOVLWMOSA-N	198.218	0.734	0	50	ACAA	
O=C(O)c1ccc(O)c(=O)o1	141193146	FRBVENQEOYXRBR-UHFFFAOYSA-N	156.093	0.044	0	50	ACAA	
CC1(C)C[C@H]1c1nnc2n1CCNC2	232856886	BQPFVUWOYJQVLN-ZETCQYMHSA-N	192.266	0.895	0	50	ACAA	
OC[C@@H]1[C@@H]2[C@H]3C=C[C@@H](O)[C@@H]1C=C[C@@H]32	257346507	NEXMZJXVUAYNDM-HKOMDBLPSA-N	178.231	0.574	0	50	ACAA	
O=C1COCC2(CCC2)N1	258584598	SSIKVWDDQXHNNU-UHFFFAOYSA-N	141.170	0.056	0	50	ACAA	
CCC1(CC)CNC(=O)[C@H]1N	521400888	RPVSEENEBPDEMR-ZCFIWIBFSA-N	156.229	0.250	0	50	ACAA	
O=C(O)[C@@]1(F)CNC[C@H]1C1CC1	575535088	RDDUUZWOOPFMOO-POYBYMJQSA-N	173.187	0.409	0	50	ACAA	
OC[C@@]12CCC[C@@H](CN1)C2	1535321684	LEMZGVMBASFTHF-SFYZADRCSA-N	141.214	0.511	0	50	ACAA	
O=C(O)[C@@H]1CCNC2(CCC2)C1	1772771036	BTXJSHXGZWKDFQ-SSDOTTSWSA-N	169.224	0.993	0	50	ACAA	
CC[C@H](C)[C@H](NC(C)=O)C(N)=O	399500	WFBXRBMLCXMBBM-FSPLSTOPSA-N	172.228	0.023	0	50	ACAA	
O=C(O)c1cnc2ccccn2c1=O	873714	YGHFAYBPBVHKHY-UHFFFAOYSA-N	190.158	0.393	0	50	ACAA	in-vitro
NNc1ncc(Br)cn1	1495002	JUOYVELUZXXEGE-UHFFFAOYSA-N	189.016	0.525	0	50	ACAA	in-vitro
CSCC[C@H](O)C(=O)O	1591795	ONFOSYPQQXJWGS-BYPYZUCNSA-N	150.199	0.185	0	50	ACAA	endogenous,in-man
COC(=O)C(C)(C)C(=O)OC	5350665	CAFVGIPKHPBMJS-UHFFFAOYSA-N	160.169	0.359	0	50	ACAA	in-vitro
CNCc1cc(C)no1	12370188	UQKWKRSUELRKSK-UHFFFAOYSA-N	126.159	0.702	0	50	ACAA	in-vitro
C1CNCCSC1	20216505	OQFUNFPIPRUQAE-UHFFFAOYSA-N	117.217	0.713	0	50	ACAA	in-vitro
C[C@@H]1NCCC[C@H]1C(=O)O	34119852	LAWPBIIDJCWFFN-NTSWFWBYSA-N	143.186	0.459	0	50	ACAA	
C[C@@]1(O)CCCNCC1	62716702	NUSFCKJOSCESDP-SSDOTTSWSA-N	129.203	0.511	0	50	ACAA	in-vitro
COC(=O)c1ccnc2c1OCCO2	66054184	JHOPTMDILRUXMP-UHFFFAOYSA-N	195.174	0.639	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC[C@@H](F)CN1	169433092	LPDWBMIPQSKOIL-RITPCOANSA-N	161.176	0.250	0	50	ACAA	
Cn1ccc(/C(F)=C/C(=O)O)n1	1857783902	LONIJWHMQJZTDW-PLNGDYQASA-N	170.143	0.815	0	50	ACAA	
O=c1ccc(-c2ccncc2)n[nH]1	80910	LPRDIYKZZIDTPV-UHFFFAOYSA-N	173.175	0.832	0	50	ACAA	in-vitro
CCc1occc(=O)c1O	395594	YIKYNHJUKRTCJL-UHFFFAOYSA-N	140.138	0.908	0	50	ACAA	endogenous,investigational
COc1cccc(C[C@@H](N)C(=O)O)c1	2510598	XTXGLOBWOMUGQB-SECBINFHSA-N	195.218	0.650	0	50	ACAA	in-vitro
N[C@@H]1CC=CC[C@H]1C(=O)O	2517002	CQINMZNDBYQHKR-PHDIDXHHSA-N	141.170	0.365	0	50	ACAA	in-vitro
NCCn1cc(Cl)cn1	2558413	HYMUJSKLHIXUOM-UHFFFAOYSA-N	145.593	0.495	0	50	ACAA	in-vitro
CNC(=O)[C@@H](N)C(C)(C)C	2568180	BPKJNEIOHOEWLO-RXMQYKEDSA-N	144.218	0.106	0	50	ACAA	in-vivo
O=C(O)C[C@H]1CCC(=O)C1	5031333	NNTQQGRYWUZPQQ-YFKPBYRVSA-N	142.154	0.830	0	50	ACAA	
CSc1nc2nc(C)cc(O)n2n1	8767180	ATSUZWSBVKDCRP-UHFFFAOYSA-N	196.235	0.860	0	50	ACAA	in-vitro
Nc1ccc2[nH]c(=O)[nH]c2c1	18276088	BCXSVFBDMPSKPT-UHFFFAOYSA-N	149.153	0.438	0	50	ACAA	in-vitro
NC[C@H](O)CN1CCCCCC1	19685115	UFQOSDAWMDMNMM-VIFPVBQESA-N	172.272	0.182	0	50	ACAA	in-vitro
Oc1noc2c1CCNC2	19795995	ZXRVKCBLGJOCEE-UHFFFAOYSA-N	140.142	0.026	0	50	ACAA	world
O=C1CNc2nc(Cl)ncc2N1	21982389	OINQHTVVSZHUSS-UHFFFAOYSA-N	184.586	0.494	0	50	ACAA	in-vitro
Cc1cccc([C@H](N)CO)c1	38124648	RJJLTGSKFNJQCZ-SECBINFHSA-N	151.209	0.987	0	50	ACAA	
CC1(C)[C@@H](N)C[C@H]1C(=O)O	39083114	HEVNTZPOSTVEDU-WHFBIAKZSA-N	143.186	0.444	0	50	ACAA	
OCc1ccncc1F	66324265	DEGCNYCNQMSEKG-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	in-vitro
OC1(c2nccs2)COC1	72194274	XHKXULROAWMQOJ-UHFFFAOYSA-N	157.194	0.361	0	50	ACAA	in-vitro
Brc1ccn2nnnc2c1	74937891	VOHSTVKLXJLZCX-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)cnn1	82837056	UMVDJTLECBAYCO-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CN2	100024157	UXAWXZDXVOYLII-SFYZADRCSA-N	198.266	0.968	0	50	ACAA	in-vitro
C[C@H]1COC[C@H](CC(=O)O)O1	137254610	DULDIFHRRJDMTR-WDSKDSINSA-N	160.169	0.265	0	50	ACAA	
C[Si](C)(C)n1cncn1	169746715	WPSPBNRWECRRPK-UHFFFAOYSA-N	141.250	0.961	0	50	ACAA	
C[C@@H]1C(=O)[C@H]2[C@@H]1C(C)(C)S2(=O)=O	238454556	MLAJVNIJHVOVTR-HBPOCXIASA-N	188.248	0.397	0	50	ACAA	
NC(=O)N[C@H]1CCCn2nccc21	630410572	IHUHIARKGSUBCC-LURJTMIESA-N	180.211	0.386	0	50	ACAA	
CC1(C)[C@H](O)C[C@H]1CN	1535542596	FAGMXVLCFMWUFE-NTSWFWBYSA-N	129.203	0.352	0	50	ACAA	
OCCn1nnnc1-c1ccccc1	351942	NSLACPNKVBVZNR-UHFFFAOYSA-N	190.206	0.332	0	50	ACAA	
CS(=O)(=O)c1ccc(N)c(F)c1	1529134	UGUIBNHHDIEZJI-UHFFFAOYSA-N	189.211	0.811	0	50	ACAA	in-vitro
CCNCC(C)(C)O	1620978	XJUNFOQRHFYPKP-UHFFFAOYSA-N	117.192	0.367	0	50	ACAA	in-vitro
Cn1cccc1C(N)=O	3262883	FLJBIGAZJFDVTC-UHFFFAOYSA-N	124.143	0.124	0	50	ACAA	in-vitro
CCN(CC)C[C@@H](O)CC(=O)O	4831676	KKTKHCLXZAVTJP-ZETCQYMHSA-N	175.228	0.164	0	50	ACAA	
CC(C)(CO)NCc1ccncc1	6858850	TZDUZQUTTIZESH-UHFFFAOYSA-N	180.251	0.942	0	50	ACAA	
CC(=O)N1CCSC1=S	20309730	BMOBFBQWISCVKX-UHFFFAOYSA-N	161.251	0.867	0	50	ACAA	in-vitro
O=C1CCC[C@@H](CO)C1	20358125	OTZGKTIHFHBTGZ-ZCFIWIBFSA-N	128.171	0.738	0	50	ACAA	
OCCOC(F)(F)F	32629454	HZAARXYRNUBDNS-UHFFFAOYSA-N	130.065	0.515	0	50	ACAA	in-vitro
CC(=O)c1ccnnc1	34300758	IWFYWGOLMZIBQB-UHFFFAOYSA-N	122.127	0.679	0	50	ACAA	in-vitro
COC(=O)[C@H]1CNCC[C@H]1C	39941189	OGSFGBNZYUWVFP-RQJHMYQMSA-N	157.213	0.405	0	50	ACAA	in-vitro
Nc1cccc(C2=NNC(=O)C2)c1	100113513	LSOYNQAPMFBFMA-UHFFFAOYSA-N	175.191	0.493	0	50	ACAA	in-vitro
COC(=O)[C@H]1C(=O)[C@H]2CC[C@H]1C2	196476990	PBSVJBWXMJTDDG-LYFYHCNISA-N	168.192	0.775	0	50	ACAA	
C[C@]1(CN)C[C@H]2CC[C@H]1O2	251210157	XISFJJPBCFNFHU-BWZBUEFSSA-N	141.214	0.903	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@@]1(C(=O)O)C2	514265017	WBXOONOXOHMGQW-ATRFCDNQSA-N	155.197	0.589	0	50	ACAA	
N[C@@H]1C[C@@H]2C[C@H](C(=O)O)C[C@@H]21	685944646	KFJMFKYYEAIWQF-ZTYPAOSTSA-N	155.197	0.444	0	50	ACAA	
N[C@H](c1ccccc1)C1(O)COC1	958528307	MDKKLRFOOBYPLM-SECBINFHSA-N	179.219	0.448	0	50	ACAA	
CC1(C)CC[C@H](O)CN1	1772718138	SGVDSXXMVRCBFW-LURJTMIESA-N	129.203	0.509	0	50	ACAA	
[O-][n+]1ccccc1S	156822	FGVVTMRZYROCTH-UHFFFAOYSA-N	127.168	0.609	0	50	ACAA	world
CCOC(=O)c1cn[nH]c1	409316	KACZQOKEFKFNDB-UHFFFAOYSA-N	140.142	0.586	0	50	ACAA	in-vitro
COCCNC1CCN(C)CC1	1529112	YZYMRSNKBLZRJK-UHFFFAOYSA-N	172.272	0.317	0	50	ACAA	in-vitro
O[C@@H]1CCCCO1	2032388	CELWCAITJAEQNL-YFKPBYRVSA-N	102.133	0.505	0	50	ACAA	in-vitro
NC(=O)c1cccc(C(=O)O)c1	2529286	FVUKYCZRWSQGAS-UHFFFAOYSA-N	165.148	0.484	0	50	ACAA	in-vitro
CN1CCCC[C@@H]1CC(=O)O	4384409	IGBQBRPEHILFLU-SSDOTTSWSA-N	157.213	0.945	0	50	ACAA	in-vitro
CSc1nc(C)c(O)c(=O)[nH]1	5294986	UCQGNJHAIIUSGP-UHFFFAOYSA-N	172.209	0.506	0	50	ACAA	
CN1C(=O)CN[C@H]1C(C)(C)C	8700370	OJQPHIZTBKZOTI-SSDOTTSWSA-N	156.229	0.420	0	50	ACAA	
Nc1nc2c(s1)C[C@@H](N)CC2	12650535	DRRYZHHKWSHHFT-BYPYZUCNSA-N	169.253	0.541	0	50	ACAA	in-vitro
O[C@H](c1ccncc1)[C@@H]1CNCCO1	16125297	JHEONTXISSRZOK-VHSXEESVSA-N	194.234	0.103	0	50	ACAA	
NCc1csc(N)n1	19089080	AXYHVVSEWSUNAI-UHFFFAOYSA-N	129.188	0.184	0	50	ACAA	in-vitro
CCNCc1nc(COC)no1	19090828	DTLGTWCZDUSYMA-UHFFFAOYSA-N	171.200	0.326	0	50	ACAA	
COC1CCN(CCN)CC1	22788958	MGVNXMVJHBHTOW-UHFFFAOYSA-N	158.245	0.056	0	50	ACAA	in-vitro
CCCN1C[C@@H]2CNC[C@@H]2C1	88287342	VQPNFKCQRQGJPG-DTORHVGOSA-N	154.257	0.548	0	50	ACAA	
NC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100164587	NJJBRFXBZFKQPJ-YJTAMFCSSA-N	195.262	0.803	0	50	ACAA	
COc1c(O)[nH]c(=S)[nH]c1=O	198740795	RMKWXURHNBGCDS-UHFFFAOYSA-N	174.181	0.147	0	50	ACAA	
O=C1CCCOC12CCNCC2	238584559	PSLSWKZUUIEQCF-UHFFFAOYSA-N	169.224	0.488	0	50	ACAA	
OC[C@H]1CC2(CCOCC2)CO1	536957849	KQWUDUSVWMBMSZ-MRVPVSSYSA-N	172.224	0.564	0	50	ACAA	
CN(C)[C@H]1C[C@H]2C[C@H]1CN2	601012711	ZRTFNVYAQVITIO-RNJXMRFFSA-N	140.230	0.298	0	50	ACAA	
CO[C@@H]1[C@@H](N)COC1(C)C	1857781970	BGWGRNHKBJTJKC-NTSWFWBYSA-N	145.202	0.138	0	50	ACAA	
Nc1cnc2c(c1)COC2=O	1875349422	WRAGTTXDBQMDLX-UHFFFAOYSA-N	150.137	0.334	0	50	ACAA	
COC(=O)c1cccnc1	1706	YNBADRVTZLEFNH-UHFFFAOYSA-N	137.138	0.868	0	50	ACAA	endogenous,fda
CCOC(=O)[C@H]1CCCNC1=O	173697	DUMNOWYWTAYLJN-LURJTMIESA-N	171.196	0.076	0	50	ACAA	in-vitro
CC(C)(C)NC=O	388115	SDLAKRCBYGZJRW-UHFFFAOYSA-N	101.149	0.531	0	50	ACAA	
Cc1ccccc1OC[C@H](O)CN	792384	DEWXUJSUQQMEGM-SECBINFHSA-N	181.235	0.693	0	50	ACAA	
CCC(=O)[C@H](O)CC	901574	SKCYVGUCBRYGTE-RXMQYKEDSA-N	116.160	0.736	0	50	ACAA	in-vitro,metabolite
CC(C)(N)CCC(=O)O	1571163	FZNOWMWZNCOYIJ-UHFFFAOYSA-N	131.175	0.589	0	50	ACAA	in-vitro
O=C(OCCO)c1ccccc1O	1698306	LVYLCBNXHHHPSB-UHFFFAOYSA-N	182.175	0.541	0	50	ACAA	fda
NC(=O)[C@@H](N)CC1CCCCC1	2567659	RIMQFSSKEWEZKE-QMMMGPOBSA-N	170.256	0.769	0	50	ACAA	
CC1=NCCCN1C	5824479	ZFDWWDZLRKHULH-UHFFFAOYSA-N	112.176	0.740	0	50	ACAA	
CC(C)N1CCNC[C@@H]1C	21953069	GGROKFCODOVWLX-QMMMGPOBSA-N	142.246	0.689	0	50	ACAA	in-vitro
C1CNC[C@H]2CCCN2C1	23093926	QBNOLQLKVNGFCG-MRVPVSSYSA-N	140.230	0.444	0	50	ACAA	in-vitro
Nc1noc2nccnc12	25924635	WKOSBXIJGCIJII-UHFFFAOYSA-N	136.114	0.200	0	50	ACAA	
COc1coc(C=O)cc1=O	26423644	MUGFZMFHXQIFFZ-UHFFFAOYSA-N	154.121	0.461	0	50	ACAA	
OCc1cnoc1	26547904	YUXAURUEOIQGKA-UHFFFAOYSA-N	99.089	0.167	0	50	ACAA	in-vitro
CCCC(=O)N(C)OC	34129490	KHNDGDMDYRDYBR-UHFFFAOYSA-N	131.175	0.806	0	50	ACAA	in-vitro
COC(=O)C[C@@H](C)N1CCOCC1	34465133	ADWBNEMUIBKAJC-MRVPVSSYSA-N	187.239	0.270	0	50	ACAA	
CC1(C)CC[C@H](O)[C@@H]2O[C@@H]21	44495146	WOBAWRKJLJNWCM-ACZMJKKPSA-N	142.198	0.935	0	50	ACAA	
O[C@@H]1CCOC[C@@H]2C[C@@H]12	45070182	IQTOQSMCARQCRS-RRKCRQDMSA-N	128.171	0.404	0	50	ACAA	
CN1C(=O)[C@@H]2CCC[C@H]1CNC2	72362057	XVEWOCXKHJFPCH-SFYZADRCSA-N	168.240	0.217	0	50	ACAA	
CCOC(=O)Cc1ccc(N)cn1	91297198	PXKDDIRASPIURS-UHFFFAOYSA-N	180.207	0.769	0	50	ACAA	
C[C@@H]1CN[C@H](C)[C@@H](C)N1	117626164	OMEMBAXECFIRSG-FSDSQADBSA-N	128.219	0.345	0	50	ACAA	
O[C@H]1CCCN(C(=S)S)C1	205418510	IQZCKZOEVWQZMK-YFKPBYRVSA-N	177.294	0.658	0	50	ACAA	
CC(C)n1cc([C@@]2(O)CCNC2)nn1	225473027	BVNNOSNAGUKDDR-SECBINFHSA-N	196.254	0.040	0	50	ACAA	
Nc1ccc2c(c1)C[C@H](C(=O)O)N2	238613555	BMMNGJPLYLMPAC-MRVPVSSYSA-N	178.191	0.690	0	50	ACAA	
CN(C)[C@@H]1CC[C@@H]2NCCO[C@H]2C1	238855284	RGHFJEXYVWRXCY-UTLUCORTSA-N	184.283	0.458	0	50	ACAA	
O[C@@H]1CC[C@@H]2C[C@@H]1CC[C@H]2O	238950617	ZAFAKOTZLSQTTI-BZNPZCIMSA-N	156.225	0.918	0	50	ACAA	
O[C@@H]1C=C[C@@H]2[C@H]1[C@@H]1C=C[C@@H]2[C@H]1O	257346421	FKBOWALOYJKNSP-JFFSLAIJSA-N	164.204	0.326	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2CN[C@H]1C2	575432125	DKSNSVVXHYJPHG-PBXRRBTRSA-N	141.170	0.069	0	50	ACAA	
OC[C@]1(C2CCOCC2)CCNC1	1535326812	CNSKIRZKOHJHLH-JTQLQIEISA-N	185.267	0.385	0	50	ACAA	
C[C@@H]1NC(=O)[C@@H](C2CCCC2)NC1=O	1875290169	CEYFXHVPJMFNAS-POYBYMJQSA-N	196.250	0.180	0	50	ACAA	
O=C(O)C1(C(=O)O)CCCC1	1589766	YZFOGXKZTWZVFN-UHFFFAOYSA-N	158.153	0.716	0	50	ACAA	in-vitro
Cc1cnccn1	1661081	CAWHJQAVHZEVTJ-UHFFFAOYSA-N	94.117	0.785	0	50	ACAA	endogenous,in-man
N[C@@H](c1ccccc1)[C@@H](O)C(=O)O	2567339	RZARFIRJROUVLM-JGVFFNPUSA-N	181.191	0.132	0	50	ACAA	in-vitro
O=C(O)Cc1ccc[nH]1	2576193	GVUHUYQEAGMUNJ-UHFFFAOYSA-N	125.127	0.642	0	50	ACAA	in-vitro
N[C@@H]1CC[C@H](C(=O)O)C1	4202467	MLLSSTJTARJLHK-CRCLSJGQSA-N	129.159	0.198	0	50	ACAA	in-vitro
Cc1cc(C)n(C[C@@H](C)N)n1	4503359	FODFRQFRJYJPSO-ZCFIWIBFSA-N	153.229	0.847	0	50	ACAA	in-vitro
C[C@H]1C[C@H](O)CCN1	4593891	DSVHVLZINDRYQA-NTSWFWBYSA-N	115.176	0.119	0	50	ACAA	in-vitro
O=C(O)C(=O)Nc1ccc(F)cc1	19092131	PCRTTZBNPQBQCD-UHFFFAOYSA-N	183.138	0.849	0	50	ACAA	in-vitro
CNCC1CCOCC1	20357701	WMBCUXKYKVTJRF-UHFFFAOYSA-N	129.203	0.632	0	50	ACAA	in-vitro
CN(C)C(=O)[C@H]1CCCC[C@H]1C(=O)O	22222599	UNMKFRRWSPORFR-JGVFFNPUSA-N	199.250	0.966	0	50	ACAA	
CCOC(=O)c1nccnc1C	36477202	OZDZUPFOJNCJNW-UHFFFAOYSA-N	166.180	0.962	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCOC1	38342401	HUTNCRJHLZDGPO-RXMQYKEDSA-N	130.143	0.196	0	50	ACAA	in-vitro
COc1cc(CO)c(OC)cc1CO	38891669	BJNJOYZVNBYAJL-UHFFFAOYSA-N	198.218	0.688	0	50	ACAA	
Cc1cncnc1N1CCC[C@H](O)C1	40449719	HAJVWQAWPRPGCM-VIFPVBQESA-N	193.250	0.746	0	50	ACAA	
O=C1N[C@H]2C=C[C@H]3C=C[C@H]3[C@H]12	71785463	GYPPRXMRVLHKHP-NGJRWZKOSA-N	147.177	0.473	0	50	ACAA	
CCOC(=O)c1cn(C)nc1OC	91305511	LDFXSLIOBXEMAS-UHFFFAOYSA-N	184.195	0.605	0	50	ACAA	in-vitro
O=C(O)c1ccc2c(c1)CCNC2=O	116121972	ARTKUMVVHVMUJW-UHFFFAOYSA-N	191.186	0.671	0	50	ACAA	
CN1C[C@H]2[C@@H](N)CCC[C@H]2C1	158742877	WDTYUDKGVGNUJZ-YIZRAAEISA-N	154.257	0.675	0	50	ACAA	
Cn1cc([C@@]2(C(=O)O)CCCO2)cn1	685944152	RUJBMWLUMNXLMO-SECBINFHSA-N	196.206	0.510	0	50	ACAA	
CCOCCNC1=NCC[C@@H](C)N1	1776003618	AYSIPMHMIDEMTG-MRVPVSSYSA-N	185.271	0.350	0	50	ACAA	
COC(=O)[C@H]1C[C@@H]2CC[C@H](C1)[C@@H]2N	1857787054	AYRBVXYXUNAMFT-SPJNRGJMSA-N	183.251	0.923	0	50	ACAA	
CCOC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C	2325712055	GEGHZTNBGNXTNR-FXQIFTODSA-N	183.251	0.794	0	50	ACAA	
CCC[C@@H](NCCC(=O)O)C(=O)O	2325790326	FQBYQPWWVNTXMT-ZCFIWIBFSA-N	189.211	0.304	0	50	ACAA	
COc1nc(N(C)C)nc(N(C)C)n1	240849	RTVAISZFNXQPNT-UHFFFAOYSA-N	197.242	0.012	0	50	ACAA	
COc1ccc(C(N)=O)cc1N	296138	INCJNDAQNPWMPZ-UHFFFAOYSA-N	166.180	0.376	0	50	ACAA	in-vitro
O=CN[C@@H]1C(=O)Nc2ccccc21	406648	QGLIHMDCODAHHH-QMMMGPOBSA-N	176.175	0.426	0	50	ACAA	
COC(=O)c1cncc(N)c1	1436270	MBGSRKHDEJNWED-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	in-vitro
CC(=O)OCCN(C)C	1683612	GOLSFPMYASLXJC-UHFFFAOYSA-N	131.175	0.111	0	50	ACAA	
COC(=O)c1cncnc1	1713427	XMVNUAHPLDBEJH-UHFFFAOYSA-N	138.126	0.263	0	50	ACAA	
O=C1OCCCO1	2167011	YFHICDDUDORKJB-UHFFFAOYSA-N	102.089	0.543	0	50	ACAA	in-vitro
N=C(N)c1ccncc1	2389932	BIJRUEBMNUUNIJ-UHFFFAOYSA-N	121.143	0.366	0	50	ACAA	in-vitro
N[C@]1(C(=O)O)C[C@@H]2CC[C@H]1C2	2534412	MPUVBVXDFRDIPT-GKROBHDKSA-N	155.197	0.589	0	50	ACAA	in-vitro
Cc1nnc2sc(N)nn12	17353482	MSEQOANGAYRVAI-UHFFFAOYSA-N	155.186	0.076	0	50	ACAA	in-vitro
NNc1cc(C(F)(F)F)[nH]n1	90613209	XBJKUISPGSBQQC-UHFFFAOYSA-N	166.106	0.714	0	50	ACAA	in-vitro
COCc1cc(C)[nH]n1	95629622	ZPUMXRHDEOSKCH-UHFFFAOYSA-N	126.159	0.865	0	50	ACAA	
O=C(O)CC1=CSC2=NCCN12	100020326	KYLGVTXSFSDBGX-UHFFFAOYSA-N	184.220	0.721	0	50	ACAA	in-vitro
CCCc1cc(=O)[nH]c2ccnn12	129031237	AQURXJMBAGXUGR-UHFFFAOYSA-N	177.207	0.975	0	50	ACAA	
COc1cc(F)cnc1CO	169620387	XBXDJFWLMNGEBT-UHFFFAOYSA-N	157.144	0.722	0	50	ACAA	
C[C@@H]1C[C@H]2CNC[C@H]12	200214333	QDGXELOERUPVID-DSYKOEDSSA-N	111.188	0.862	0	50	ACAA	
COc1ccc(CN)nc1C	214925676	ZOUAUGABFLKCTN-UHFFFAOYSA-N	152.197	0.857	0	50	ACAA	
CC1(C)CO[C@H]1CN	238235444	NCPHDIBQJSWLLO-YFKPBYRVSA-N	115.176	0.370	0	50	ACAA	
CC[C@@]1(C)NC(=O)CC1=O	238271083	HWSHUOINEGVPNB-SSDOTTSWSA-N	141.170	0.244	0	50	ACAA	
O[C@@H]1CC[C@@H]2CCNC[C@@H]2C1	238713647	UZEVTZYAXYCSFX-HRDYMLBCSA-N	155.241	0.757	0	50	ACAA	
C[C@H](N)[C@@H](N)[C@@H](O)c1ccccc1	238803164	DOMCJUZJXSQPNU-SFGNSQDASA-N	180.251	0.395	0	50	ACAA	
C1CCN2C[C@@H]3CNC[C@@H]3[C@H]2C1	242400303	ATTNTEJBTCFFOL-LPEHRKFASA-N	166.268	0.690	0	50	ACAA	in-vitro
Cc1cn2c(C(=O)O)nnc2cn1	255187234	CDXWVIFZPUYAKG-UHFFFAOYSA-N	178.151	0.131	0	50	ACAA	
CCNC(=O)N[C@@H]1CC[C@H](N)C1	307496302	GBWOPJKSQKMTRG-NKWVEPMBSA-N	171.244	0.185	0	50	ACAA	
C1CO[C@@]2(CCN1)CCSC2	1772718167	WFHPTGMICMGDKE-QMMMGPOBSA-N	173.281	0.872	0	50	ACAA	
COc1ccc(N)c(OC)n1	111531	PTBHRJOTANEONS-UHFFFAOYSA-N	154.169	0.681	0	50	ACAA	in-vitro
Cc1cc(C)nc(NN)n1	139160	PHTHKSNCQCCOHM-UHFFFAOYSA-N	138.174	0.379	0	50	ACAA	in-vitro
CN(C)CC(C)(C)CN	407053	ULDIVZQLPBUHAG-UHFFFAOYSA-N	130.235	0.533	0	50	ACAA	
CC(=O)[C@@H](C)n1cncn1	1400690	LFAGOYHWDZARPP-RXMQYKEDSA-N	139.158	0.428	0	50	ACAA	in-vitro
CCCCn1nnnc1N	1712713	DAFSTKDZKAGKGV-UHFFFAOYSA-N	141.178	0.055	0	50	ACAA	in-vitro
OCc1ccoc1	2037862	STJIISDMSMJQQK-UHFFFAOYSA-N	98.101	0.772	0	50	ACAA	in-vitro
COc1ccc([C@H](O)CN)cc1OC	2569825	WIUFFBGZBFVVDL-MRVPVSSYSA-N	197.234	0.696	0	50	ACAA	in-vitro
CCOC(=O)CC(=O)C(=O)OCC	5573987	JDXYSCUOABNLIR-UHFFFAOYSA-N	188.179	0.072	0	50	ACAA	in-vitro
Nc1[nH]c(=S)ncc1C(=O)O	6223297	DRCCUWZDHQOJQA-UHFFFAOYSA-N	171.181	0.420	0	50	ACAA	in-vitro
CNC[C@@H](O)c1ccc(OC)cc1	11802937	IWLPVZQFUJSAKT-SNVBAGLBSA-N	181.235	0.948	0	50	ACAA	in-vitro
NCCc1nc(-c2ccccn2)no1	19089678	ADSGQVPBHDUDMR-UHFFFAOYSA-N	190.206	0.633	0	50	ACAA	
C[C@@H]1CCC[C@](N)(C(=O)O)C1	19435988	CTSBXWGZZLXIRA-HTRCEHHLSA-N	157.213	0.979	0	50	ACAA	biogenic,in-vitro
CCN1CCN(C2CCNCC2)CC1	19437085	JOXMSOKQNJLNEN-UHFFFAOYSA-N	197.326	0.376	0	50	ACAA	in-vitro
O=C(O)[C@@H](O)c1ccc2c(c1)CCO2	21982462	UDBVGKNTIBHHBA-VIFPVBQESA-N	194.186	0.740	0	50	ACAA	
O=C1Cc2cnccc2N1	26894783	YAUVSURSWJMKFT-UHFFFAOYSA-N	134.138	0.576	0	50	ACAA	in-vitro
COC(=O)C1=CC[C@H]2O[C@H]2C1	32214310	UULQKSMVRFWMGD-RQJHMYQMSA-N	154.165	0.647	0	50	ACAA	
NCCc1nc(-c2cnccn2)no1	34928973	GKRIQURKSZBFPP-UHFFFAOYSA-N	191.194	0.028	0	50	ACAA	
N[C@H]1Cc2ccccc2C1=O	57935288	MFWNULQJIPYQAD-QMMMGPOBSA-N	147.177	0.753	0	50	ACAA	in-vitro
O[C@@H]1[C@H]2C[C@H]3[C@@H]4C[C@@H]2[C@@H]([C@H]31)[C@@H]4O	101183850	SPKXYVYIEGWWOZ-CLDWMYACSA-N	166.220	0.240	0	50	ACAA	
Nc1cc(F)cc(CO)c1	157067130	LQPPYZJJBUKITN-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	
COC(=O)c1cnn2c(N)ccnc12	211769287	KSJUWIWOQTUEOK-UHFFFAOYSA-N	192.178	0.098	0	50	ACAA	
CCCC[S@@](=O)c1nnc(N)[nH]1	225969921	AUWBYIFARHECNY-GFCCVEGCSA-N	188.256	0.295	0	50	ACAA	
NC[C@@]1(O)[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41	238852519	GJPOCFPJGSMFHL-UVMZSPEXSA-N	191.274	0.454	0	50	ACAA	in-vitro
O=C(O)C1CC(N2CCC2)C1	255966893	CIUPTEIZEAEHER-UHFFFAOYSA-N	155.197	0.555	0	50	ACAA	
NC(=O)CN1CCCC[C@H]1C(F)F	306252486	MKYYBSVGBCMEAP-LURJTMIESA-N	192.209	0.591	0	50	ACAA	
CC1(C)CNC[C@]1(F)C(=O)O	306676074	VFFDAMIEZBYUOJ-ZETCQYMHSA-N	161.176	0.409	0	50	ACAA	
CC(C)n1cc(C[C@@H](C)O)nn1	536957410	JRACIMISJNKUEV-SSDOTTSWSA-N	169.228	0.782	0	50	ACAA	
COCN1CCNCC1(C)C	757189111	MBWLSVJGALUHHY-UHFFFAOYSA-N	158.245	0.274	0	50	ACAA	
COC(=O)C[C@@H]1COC(C)(C)CN1	1857783422	NIBJLDUTEGHSJT-SSDOTTSWSA-N	187.239	0.317	0	50	ACAA	
CC1(C)N[N@]1CC[N@@]1NC1(C)C	2038835978	BNEBLAOYRKMIAD-VXGBXAGGSA-N	170.260	0.099	0	50	ACAA	
CC[C@H](C)[C@H](N)CC(=O)O	170368	JHEDYGILOIBOTL-NTSWFWBYSA-N	145.202	0.835	0	50	ACAA	in-vitro
COC(=O)c1ccc[n+]([O-])c1	334937	RVBKAFFMAQAFGK-UHFFFAOYSA-N	153.137	0.107	0	50	ACAA	
Nc1ccc(O)c(N)c1	388490	XIWMTQIUUWJNRP-UHFFFAOYSA-N	124.143	0.557	0	50	ACAA	in-vitro
N[C@]1(C(=O)O)CCc2ccccc2C1	1608243	CDULPPOISZOUTK-LLVKDONJSA-N	191.230	0.957	0	50	ACAA	in-vivo
CCCCNC(=O)CC(C)=O	3163267	JYDHKIHLKJDQLL-UHFFFAOYSA-N	157.213	0.882	0	50	ACAA	
O=C1N[C@H]2CCCC[C@H]12	4262584	SQHJLZVUXVHXKC-WDSKDSINSA-N	125.171	0.675	0	50	ACAA	
CCc1cc(C(=O)O)cc(=O)[nH]1	5115166	QTGMQKBCDNYHSK-UHFFFAOYSA-N	167.164	0.636	0	50	ACAA	in-vitro
Cc1ccc(S(C)(=O)=O)cc1N	12504834	CVZREHYXQNAPKJ-UHFFFAOYSA-N	185.248	0.981	0	50	ACAA	in-vitro
CC(C)(C)N1C[C@@H](CN)CC1=O	19089197	OEXQKGOAZYILFN-SSDOTTSWSA-N	170.256	0.592	0	50	ACAA	in-vitro
CNC(=O)CC1CCNCC1	19437534	ARPZPQQZHSZMNS-UHFFFAOYSA-N	156.229	0.122	0	50	ACAA	in-vitro
CCc1nccc(C=O)n1	26505849	AEHRKLWPICLPHR-UHFFFAOYSA-N	136.154	0.852	0	50	ACAA	in-vitro
Cc1nn2cccc2c(=O)[nH]1	32915169	KYLCRQWYTHFOLK-UHFFFAOYSA-N	149.153	0.331	0	50	ACAA	
Nc1cc(F)c(F)cn1	95803688	BKPWAZMFQHOULZ-UHFFFAOYSA-N	130.097	0.942	0	50	ACAA	in-vitro
O[C@@H]1CCC2(CCNCC2)C1	148605855	RLNYCLISEYDAOG-MRVPVSSYSA-N	155.241	0.901	0	50	ACAA	
Cc1cc(C(=O)O)ncc1C(N)=O	241121872	JEKBVSHYZQJAKB-UHFFFAOYSA-N	180.163	0.187	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]2C[C@@H](N)[C@@H]2C1	675070484	ZOGXLRQFAOGUOU-WCTZXXKLSA-N	169.224	0.533	0	50	ACAA	
O=C(O)CC1CC(n2cnnc2)C1	718040949	JWTSYWQBJHXXLF-UHFFFAOYSA-N	181.195	0.704	0	50	ACAA	
CCCCN1CC(=O)CC(=O)C1	725244119	OCDIAVXIABVBHE-UHFFFAOYSA-N	169.224	0.630	0	50	ACAA	
C=CC(=O)NC1(COC)CCOCC1	863970477	MRMVGGIICNQBPV-UHFFFAOYSA-N	199.250	0.484	0	50	ACAA	
OC[C@@H]1CNC2(CCOCC2)C1	1772717930	JXAVEFFTHCFRPE-QMMMGPOBSA-N	171.240	0.137	0	50	ACAA	
O=C(O)[C@@H](O)c1ccc(O)cc1	388426	YHXHKYRQLYQUIH-ZETCQYMHSA-N	168.148	0.510	0	50	ACAA	endogenous,in-man
Pc1ccccc1P	396158	DKFDVEXWZZOMGS-UHFFFAOYSA-N	142.078	0.687	0	50	ACAA	
CCC(CC)(CO)CO	404360	XRVCFZPJAHWYTB-UHFFFAOYSA-N	132.203	0.777	0	50	ACAA	
CCN(CC)CCCN	1688366	QOHMWDJIBGVPIF-UHFFFAOYSA-N	130.235	0.677	0	50	ACAA	
NCCc1ccccc1O	1852611	FMEVAQARAVDUNY-UHFFFAOYSA-N	137.182	0.893	0	50	ACAA	in-vitro
CCOC(CCN)OCC	2512238	PXXMSHBZYAOHBD-UHFFFAOYSA-N	147.218	0.734	0	50	ACAA	in-vitro
NNc1ccccc1N	6661295	OZPGBDVJESXYAH-UHFFFAOYSA-N	123.159	0.554	0	50	ACAA	in-vitro
Nc1c(C(=O)O)sc2nccnc12	12367501	UJUCBOIXAMPUQL-UHFFFAOYSA-N	195.203	0.972	0	50	ACAA	in-vitro
CNCCN1CCCCC1=O	15635583	NYHLPFBUFMSXAJ-UHFFFAOYSA-N	156.229	0.218	0	50	ACAA	in-vitro
CC[C@H](C)NN	19387006	SFSUYFSIKDDLOL-BYPYZUCNSA-N	88.154	0.248	0	50	ACAA	in-vitro
CC(C)(O)CCN1CCNCC1	19722038	YBASWHAGJKHKTN-UHFFFAOYSA-N	172.272	0.053	0	50	ACAA	
C1CO[C@@H](CN2CCCNCC2)C1	20282551	JDMRPTSLBHFQQV-SNVBAGLBSA-N	184.283	0.461	0	50	ACAA	
Cc1nn(CCO)c(C)c1C	39133908	PUPHJXHXIBPQFA-UHFFFAOYSA-N	154.213	0.801	0	50	ACAA	
COC(=O)c1cc(Cl)nn1C	91691963	HXVYKJUTAPFZGY-UHFFFAOYSA-N	174.587	0.860	0	50	ACAA	in-vitro
CN1C(=O)OC[C@@H]2CNC[C@]21C	407947238	SHMXROIFTRKJON-POYBYMJQSA-N	170.212	0.047	0	50	ACAA	
COC(=O)[C@H](F)[C@H]1C[C@@H](N)C1	1857781183	SRTXSEXIKQRRDB-NGJCXOISSA-N	161.176	0.235	0	50	ACAA	
Cc1cccc(=O)[nH]1	164932	JEAVIRYCMBDJIU-UHFFFAOYSA-N	109.128	0.683	0	50	ACAA	in-vitro
[O-][n+]1ccccc1Cl	406919	WYSRTEVFLQJJDN-UHFFFAOYSA-N	129.546	0.973	0	50	ACAA	in-vitro
O=C(O)[C@H]1Cc2ccc(O)cc2CN1	2516910	HIKCRLDSCSWXML-SECBINFHSA-N	193.202	0.491	0	50	ACAA	in-vitro
NC(=O)C(Cl)(Cl)Cl	3846891	UPQQXPKAYZYUKO-UHFFFAOYSA-N	162.403	0.842	0	50	ACAA	in-vitro
O=C1CCC(=O)N1Cl	3860887	JRNVZBWKYDBUCA-UHFFFAOYSA-N	133.534	0.289	0	50	ACAA	in-man
N[C@@H]1CCCC[C@H]1C(=O)O	4202334	USQHEVWOPJDAAX-PHDIDXHHSA-N	143.186	0.589	0	50	ACAA	in-vitro
CCOC(=O)CNC(=O)CC	5427948	XKFRTCBBCLBPOA-UHFFFAOYSA-N	159.185	0.076	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCC[C@@H]1O	5965139	RXMKVUFGNZHQEE-RQJHMYQMSA-N	129.203	0.461	0	50	ACAA	
OCCC[C@H]1CCCO1	16891776	XVYHFICIWQBZDI-ZETCQYMHSA-N	130.187	0.938	0	50	ACAA	
CC(C)(C)NC(=O)N1CCC(N)CC1	20256203	NRQBAFUKVDMHHH-UHFFFAOYSA-N	199.298	0.918	0	50	ACAA	in-vitro
OCC[C@@H](O)COCc1ccccc1	34618980	ZVVBUAFZGGHYAO-LLVKDONJSA-N	196.246	0.947	0	50	ACAA	in-vitro
OCC[C@H]1CCOC1	38281939	SVNHEBUGYPWWOF-LURJTMIESA-N	116.160	0.405	0	50	ACAA	in-vitro
CCc1nc(N)ncc1C	39053320	WLKFMZZMUUZSOD-UHFFFAOYSA-N	137.186	0.930	0	50	ACAA	in-vitro
Cc1ccc(=O)n([C@H](C)[C@@H](C)O)n1	71773369	NIOXLFMQDNBWOK-HTQZYQBOSA-N	182.223	0.494	0	50	ACAA	
O=C1C[C@H](C2CNC2)CCO1	95704849	GTEYRGVBSGFRTE-ZCFIWIBFSA-N	155.197	0.159	0	50	ACAA	
C1NC[C@H]2C[C@H]12	100024494	HGWUUOXXAIISDB-RFZPGFLSSA-N	83.134	0.226	0	50	ACAA	in-vitro
COC(=O)[C@H]1c2ccccc2C[C@H]1O	211622349	JLOISLZLPYEDAM-ZJUUUORDSA-N	192.214	0.860	0	50	ACAA	
C1CN=C(C2CCNCC2)NC1	212303818	MPZNPBVUTKFMEY-UHFFFAOYSA-N	167.256	0.378	0	50	ACAA	
Cc1ccc(SCC(N)=O)nc1	215962919	URYVHVUWUIACGI-UHFFFAOYSA-N	182.248	0.967	0	50	ACAA	
C[C@@H](N)c1nn(C)cc1O	685939333	RYFSOJLJCKEYBP-SCSAIBSYSA-N	141.174	0.145	0	50	ACAA	
CC(C)(C)n1cc(N)c(C(N)=O)n1	1857782088	NNDGWTTYEAVKDN-UHFFFAOYSA-N	182.227	0.319	0	50	ACAA	
O=C(O)c1ccc(C(=O)O)nc1	5284	LVPMIMZXDYBCDF-UHFFFAOYSA-N	167.120	0.478	0	50	ACAA	in-vitro
C[C@@H]1CC(=O)O1	2008400	GSCLMSFRWBPUSK-GSVOUGTGSA-N	86.090	0.322	0	50	ACAA	in-vitro
Clc1nccc(N2CCOCC2)n1	2029505	BBBSLVBHDCHLIG-UHFFFAOYSA-N	199.641	0.967	0	50	ACAA	in-vitro
O=C1O[C@@H](O)C(Cl)=C1Cl	3882174	ZAKLKBFCSHJIRI-GSVOUGTGSA-N	168.963	0.551	0	50	ACAA	
CCc1ncc(C=O)cn1	4487041	CBKMQAVGQAQPJI-UHFFFAOYSA-N	136.154	0.852	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2CN[C@@H]2C1	16697154	YKGWXZRHRQUYTA-JGVFFNPUSA-N	198.266	0.825	0	50	ACAA	
Nc1ncccc1O	19015386	BMTSZVZQNMNPCT-UHFFFAOYSA-N	110.116	0.369	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)N1CCOCC1	19092910	BQIQQUWARIJQJA-ZETCQYMHSA-N	173.212	0.182	0	50	ACAA	in-vitro
CC(C)(N)CN1CCOCC1	19685437	JCXYZQUYVNLCTG-UHFFFAOYSA-N	158.245	0.056	0	50	ACAA	in-vitro
CN1CCN(CCCCO)CC1	19691574	GSFOUKVQYFLTRA-UHFFFAOYSA-N	172.272	0.006	0	50	ACAA	in-vitro
CN(C)CC[C@@H]1CCCNC1	20441685	YSWZWFUGBKCCCN-VIFPVBQESA-N	156.273	0.938	0	50	ACAA	in-vitro
O=c1cc[nH]c2cnccc12	20981069	FRPQAFURNDRNEF-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
Cc1ncc(N)c(C)n1	22116124	TULVCIOMQCBNRL-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	
CC(=O)N1CCCC[C@@H]1CO	32005798	FJMSUFXIECAXGE-MRVPVSSYSA-N	157.213	0.380	0	50	ACAA	in-vitro
CCOC(=O)c1nnc2cnccn12	40448694	AIXPIVVNGMBMGA-UHFFFAOYSA-N	192.178	0.301	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(C=O)cn1	43827976	CFNNBWFFIJXFND-UHFFFAOYSA-N	185.204	0.298	0	50	ACAA	in-vitro
COC=C1COC1	72194348	KIOZXWLYKFVVIU-UHFFFAOYSA-N	100.117	0.547	0	50	ACAA	in-vitro
COc1cccc2[nH]c(=O)[nH]c(=O)c12	89157637	MRZRYTQAWAFKOC-UHFFFAOYSA-N	192.174	0.225	0	50	ACAA	in-vitro
O[C@H]1C[C@@H](F)C1	103539069	GSESEWCACAKURA-JPYJGEKTSA-N	90.097	0.479	0	50	ACAA	
O=C(O)Cc1cncc(O)c1	150147439	SAWBSFGRFBDTFL-UHFFFAOYSA-N	153.137	0.414	0	50	ACAA	in-vitro
C[C@@]1(O)CCNC[C@@H]1F	221997581	RTWXDUHAJIXSQL-NTSWFWBYSA-N	133.166	0.069	0	50	ACAA	in-vitro
COC(=O)[C@@H]1[C@H]2C=C[C@H]2[C@H]1C(=O)OC	247808717	BHTZSGIDPNEUGW-ULAWRXDQSA-N	196.202	0.381	0	50	ACAA	
C[C@@H]1CCNC[C@]1(C)O	248090033	VBGKDRHWHZVXNK-RQJHMYQMSA-N	129.203	0.367	0	50	ACAA	
CCn1nccc1[C@@H]1OCC[C@H]1N	306732401	MJBHGYWPSXCQHB-VXNVDRBHSA-N	181.239	0.692	0	50	ACAA	
C[C@@H]1SCC[C@@]1(O)[C@@H](N)C1CC1	958528006	LUQCRJYGQUNCGS-XVYDVKMFSA-N	187.308	0.980	0	50	ACAA	
COC(=O)c1nccc2c1CCNC2	1857781040	GEZDSRQPMVFKOV-UHFFFAOYSA-N	192.218	0.514	0	50	ACAA	
Cc1cc(C)n2ncnc2n1	39579	WXVQCFALDUVKSC-UHFFFAOYSA-N	148.169	0.741	0	50	ACAA	in-vitro
C[n+]1ccc(C(=O)O)cc1	282350	QITIEADGFBVLCV-UHFFFAOYSA-O	138.146	0.209	0	50	ACAA	in-vitro
CSCCC(=O)O	1531044	CAOMCZAIALVUPA-UHFFFAOYSA-N	120.173	0.824	0	50	ACAA	endogenous,in-man
N[C@@H](CC(=O)O)C(F)(F)F	1591295	XRXQOEWWPPJVII-REOHCLBHSA-N	157.091	0.351	0	50	ACAA	in-vitro
O=C1CCSCCN1	1727899	YBUWZZKYXPWDGO-UHFFFAOYSA-N	131.200	0.240	0	50	ACAA	in-vitro
CN(C)CCCNCCCN(C)C	1870705	BXYVQNNEFZOBOZ-UHFFFAOYSA-N	187.331	0.479	0	50	ACAA	
O=C(O)c1ccno1	2530966	MIIQJAUWHSUTIT-UHFFFAOYSA-N	113.072	0.373	0	50	ACAA	in-vitro
CCn1ccc(CN)n1	2559429	LLUVLTBWVXCDQN-UHFFFAOYSA-N	125.175	0.362	0	50	ACAA	in-vitro
O=C(NC1CCNCC1)C1CC1	4401330	NWIPHMJDAVGBOX-UHFFFAOYSA-N	168.240	0.265	0	50	ACAA	in-vitro
C[C@]12CCCC(=O)[C@H]1O2	5764343	QDIYYQQYVPMKJZ-RQJHMYQMSA-N	126.155	0.897	0	50	ACAA	
Oc1ccc2c(c1)CNC2	18530123	URZKENDTAFDRKA-UHFFFAOYSA-N	135.166	0.995	0	50	ACAA	in-vitro
N[C@@H]1C[C@H]2C=C[C@@H]1C2	34802288	CYMRDAUUJQRTGL-RRKCRQDMSA-N	109.172	0.910	0	50	ACAA	
CCOC(=O)C1CCN(C(=N)N)CC1	43179099	DBJXWJDGBJNKDL-UHFFFAOYSA-N	199.254	0.155	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H]2NC=N[C@@H]2C1	95495599	FBROKKUQGAKMFP-XLPZGREQSA-N	182.223	0.328	0	50	ACAA	
N[C@H]1CCOC[C@H]1F	95670846	RTWSYKYQHQVELW-UHNVWZDZSA-N	119.139	0.072	0	50	ACAA	
NCc1cn(CC(F)(F)F)cn1	98213897	MACPTCKRJZREKB-UHFFFAOYSA-N	179.145	0.904	0	50	ACAA	
CCOC(=O)C1(F)[C@H]2CC(O)C[C@@H]21	100771312	LRHUACLSEJLJOD-BASCLOEGSA-N	188.198	0.659	0	50	ACAA	in-vitro
Oc1cccnc1N1CCOCC1	238728419	YCPBTAKHXHNBFE-UHFFFAOYSA-N	180.207	0.624	0	50	ACAA	
C=CC(=O)N[C@H](C)c1csnn1	306868266	QKJCUTGUJUCLPC-RXMQYKEDSA-N	183.236	0.901	0	50	ACAA	
O=C1CCC[C@H](C(=O)O)C1	404135	WATQNARHYZXAGY-YFKPBYRVSA-N	142.154	0.830	0	50	ACAA	in-vitro
c1cc(-c2cn[nH]c2)ncn1	1502379	XHWTWNCQBNQUDK-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	in-vitro
CO[C@H](C)CCOC(C)=O	1707048	QMYGFTJCQFEDST-ZCFIWIBFSA-N	146.186	0.975	0	50	ACAA	
O=C(O)[C@H](O)Cc1ccc(F)cc1	2512937	YZDVNWXOYGTHJO-MRVPVSSYSA-N	184.166	0.814	0	50	ACAA	in-vitro
c1cc(N2CCCNCC2)ccn1	2586031	PKAOAQVMDURQAK-UHFFFAOYSA-N	177.251	0.881	0	50	ACAA	in-vitro
OCc1cn2ccccc2n1	4200664	ROPHYEIJSUUKEO-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	in-vitro
C[C@@H](O)Cc1cnccn1	12397659	DQCMZEXRKHOUBG-ZCFIWIBFSA-N	138.170	0.400	0	50	ACAA	
CC[P@](=O)(O)CCCN	13742894	RWCIPYZWXPUGRM-UHFFFAOYSA-N	151.146	0.626	0	50	ACAA	in-vivo
Cc1[nH]c(=O)ccc1N	14985745	ZFZBTVLKTXKODT-UHFFFAOYSA-N	124.143	0.266	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)Cc1ccccc1	19419113	VSDUZFOSJDMAFZ-VIFPVBQESA-N	179.219	0.729	0	50	ACAA	biogenic,in-vivo
COC(=O)c1cnc(N)nc1C	26444173	TXAIGQFUQLUQJJ-UHFFFAOYSA-N	167.168	0.154	0	50	ACAA	in-vitro
CC[C@@H](N)c1ccn(C)n1	82410428	PYYIDDAEMNSXFF-ZCFIWIBFSA-N	139.202	0.830	0	50	ACAA	
OCC[C@H]1CCCN1	88243307	JZXVADSBLRIAIB-ZCFIWIBFSA-N	115.176	0.121	0	50	ACAA	in-vitro
CC(=O)[CH-]C(C)=O	100073342	CUJRVFIICFDLGR-UHFFFAOYSA-N	99.109	0.369	0	50	ACAA	in-vitro
CN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)CC[C@H]2O1	104150038	PUSDAQCRYSQTSB-DAGMQNCNSA-N	195.218	0.169	0	50	ACAA	
CC(C)(C)NC(=O)N[C@H]1CC[C@H](N)C1	307384741	JXDUOZGPSKGSPP-YUMQZZPRSA-N	199.298	0.964	0	50	ACAA	
COC(=O)[C@@H](N)C1(OC)CCC1	1535054640	AFOCHFUJPFEJSI-ZCFIWIBFSA-N	173.212	0.056	0	50	ACAA	
O=C(O)Cn1cc2ncccc2n1	1535543627	JZXAMGNDBNMGEU-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	
CCOC(=O)C(F)(F)C(=O)OCC	1598073	WCRVWLHTROHXBB-UHFFFAOYSA-N	196.149	0.748	0	50	ACAA	in-vitro
NC(=O)c1nccnc1Cl	1725127	YHPMRHPLAQSPHJ-UHFFFAOYSA-N	157.560	0.229	0	50	ACAA	in-vitro
CCOC(=O)C(=O)CC	4528565	FJAKCEHATXBFJT-UHFFFAOYSA-N	130.143	0.529	0	50	ACAA	biogenic
Cc1cnc(N)c(N)c1	4829390	AITFREYTVOPXOT-UHFFFAOYSA-N	123.159	0.554	0	50	ACAA	in-vitro
CCN(CC)CCNC	19275844	MKDYQLJYEBWUIG-UHFFFAOYSA-N	130.235	0.548	0	50	ACAA	
COc1cccc(C[C@H](N)CO)c1	20268032	MQFQMJOLDYSYPT-VIFPVBQESA-N	181.235	0.557	0	50	ACAA	
NNc1cncc(Cl)n1	20282017	FEDQSVIJHNBUHH-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	in-vitro
O[C@@H]1CCCN(c2ncccn2)C1	22034725	SYOISXHHGFMSQX-MRVPVSSYSA-N	179.223	0.438	0	50	ACAA	
C1C[C@H](CNC2CC2)CO1	22562152	XTBAPHZUOIOBDQ-SSDOTTSWSA-N	141.214	0.775	0	50	ACAA	in-vitro
NCCc1ccc(CC(=O)O)cc1	34467133	YNRWSYQPUZZUGC-UHFFFAOYSA-N	179.219	0.815	0	50	ACAA	
c1ncc2c(n1)CNC2	35269738	NBXIOQTYZWAAEB-UHFFFAOYSA-N	121.143	0.080	0	50	ACAA	in-vitro
CCN(CCO)C1CC1	35649855	RHTKKLUKHAEPFD-UHFFFAOYSA-N	129.203	0.463	0	50	ACAA	
O=C1c2ccccc2[C@@H]2CNCCN12	36270498	MHUTWQRLKOUUFX-JTQLQIEISA-N	188.230	0.787	0	50	ACAA	in-vitro
COC(=O)[C@H](N)c1ccccn1	39058517	QTFMJZOMHQTYAU-SSDOTTSWSA-N	166.180	0.254	0	50	ACAA	in-vitro
CCOC(=O)c1n[nH]c2c1CNCC2	40435043	PMOHZPNLNJKKRE-UHFFFAOYSA-N	195.222	0.232	0	50	ACAA	in-vitro
C[C@H]1CCC(=O)NC1	47843957	NSRPFJGOCZUUHE-YFKPBYRVSA-N	113.160	0.533	0	50	ACAA	
NCC(=O)c1ccccc1	53194795	HEQOJEGTZCTHCF-UHFFFAOYSA-N	135.166	0.828	0	50	ACAA	endogenous,in-man
OC[C@H]1CCOC2(CCOCC2)C1	86908024	FMIITHDTPFFAGS-VIFPVBQESA-N	186.251	0.955	0	50	ACAA	
COc1ccccc1[C@H]1CNCCN1	95067848	XYMDIQVPOIVJPF-SNVBAGLBSA-N	192.262	0.929	0	50	ACAA	
C[C@@H]1CC[C@@H](C(=O)O)N1C	104700170	ZCTCGHJSSSKJHU-RITPCOANSA-N	143.186	0.554	0	50	ACAA	
C[C@H](N)CN1CCOC[C@H]1C	156534128	WNGYSVZNVNLSJP-JGVFFNPUSA-N	158.245	0.054	0	50	ACAA	
CO[C@H]1CC[C@](N)(C(=O)O)CC1	231945430	CZDTYMLTDRWGBJ-WRXNHJIOSA-N	173.212	0.358	0	50	ACAA	
O=C(O)[C@H]1CC[C@H]1F	238853977	LYQXOYIXLKILCQ-IUYQGCFVSA-N	118.107	0.819	0	50	ACAA	
CCO[C@@H]1C[C@@H](N)[C@H]1OC	238853979	LYTAJHREUJLHGP-FSDSQADBSA-N	145.202	0.138	0	50	ACAA	in-vitro
O=S1CCN(c2cnccn2)CC1	307197506	VYZANKRHNONZIB-UHFFFAOYSA-N	197.263	0.045	0	50	ACAA	
O=C(O)CN1CSCCSC1	521399179	JQWXJYFHHJWGES-UHFFFAOYSA-N	193.293	0.768	0	50	ACAA	
Cn1cnnc1[C@H]1CC[C@H](N)CC1	575559446	OTQLNKFKXGCRAS-ZKCHVHJHSA-N	180.255	0.800	0	50	ACAA	
NC[C@]1(F)CC[C@H](C(=O)O)CC1	1775956367	SNXPKLNRVHVBCE-FKQCQYRASA-N	175.203	0.928	0	50	ACAA	
Nc1ccc(C(=O)O)cc1N	136437	HEMGYNNCNNODNX-UHFFFAOYSA-N	152.153	0.549	0	50	ACAA	biogenic,in-vitro
N[C@@H](Cc1cccc(O)c1)C(=O)O	392006	JZKXXXDKRQWDET-QMMMGPOBSA-N	181.191	0.347	0	50	ACAA	in-man
C[C@@H](C(=O)O)N1CCCC1	811645	HAEBOIOLDSOIGG-LURJTMIESA-N	143.186	0.555	0	50	ACAA	in-vitro
COC(=O)c1cccc(C(=O)O)n1	1504868	VWIOMFMPIVMLIR-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	in-vitro
CNc1ccc(S(=O)(=O)O)cc1	2022077	QRAXZXPSAGQUNP-UHFFFAOYSA-N	187.220	0.975	0	50	ACAA	in-vitro
Cn1cc(Br)c(N)n1	2567054	WYPUMGAZSVZUGJ-UHFFFAOYSA-N	176.017	0.765	0	50	ACAA	in-vitro
c1cc2c(cc1-n1cnnn1)OCO2	3183512	GYJHORVHVFLLGL-UHFFFAOYSA-N	190.162	0.391	0	50	ACAA	
CCOC(=O)c1cc(C)n[nH]1	3851823	BOTXQJAHRCGJEG-UHFFFAOYSA-N	154.169	0.895	0	50	ACAA	in-vitro
N=C(N)SCCCSC(=N)N	5113785	LEJAROVVOZZNSE-UHFFFAOYSA-N	192.313	0.630	0	50	ACAA	
CC[C@@H](C)[C@@H](O)C(=O)O	5922661	RILPIWOPNGRASR-RFZPGFLSSA-N	132.159	0.478	0	50	ACAA	endogenous,in-man
CC(C)N1C[C@@H](CN)CC1=O	12382457	VLIAZARVPPDEJV-SSDOTTSWSA-N	156.229	0.202	0	50	ACAA	in-vitro
Cc1cc(COCC(=O)O)no1	12398798	RSQLCHFZSZYIEK-UHFFFAOYSA-N	171.152	0.584	0	50	ACAA	in-vitro
CCOC(=O)c1c[nH]c(=O)nc1C	18194104	UNZAXNKEIQRZBJ-UHFFFAOYSA-N	182.179	0.255	0	50	ACAA	in-vitro
NC[C@@H]1CNc2ccccc2O1	20357703	IGINVTLDGILHIM-SSDOTTSWSA-N	164.208	0.818	0	50	ACAA	
O=C1C[C@@H]2CNC[C@H]2C1	66339701	XRSFPEFHACEZSM-PHDIDXHHSA-N	125.171	0.185	0	50	ACAA	in-vitro
CN1CC2(CCNCC2)C1	77028683	HZIOUJPPUCIXBS-UHFFFAOYSA-N	140.230	0.302	0	50	ACAA	in-vitro
c1ccc(C[C@H]2CNCCN2)cc1	95100163	RITMXTLCKYLIKW-NSHDSACASA-N	176.263	0.791	0	50	ACAA	in-vitro
COC(=O)[C@H]1Cc2ccc(O)cc2O1	95883623	PNDFXHIWFFMOFN-SECBINFHSA-N	194.186	0.869	0	50	ACAA	in-vitro
CNNCc1ccc2c(c1)OCO2	95917783	CYICPOSIPFQSQM-UHFFFAOYSA-N	180.207	0.639	0	50	ACAA	
CC1C(=O)CCCC1=O	100001009	VSGJHHIAMHUZKF-UHFFFAOYSA-N	126.155	0.945	0	50	ACAA	in-vitro
O=C1NC(=O)[C@@H]2CCCCC[C@@H]12	147762616	HAIRZFFPWCTTKP-RNFRBKRXSA-N	167.208	0.839	0	50	ACAA	
Nc1ccc(CCO)nc1	148187884	SLVOBTPSBMJFII-UHFFFAOYSA-N	138.170	0.199	0	50	ACAA	in-vitro
C[C@@H](N)C1(F)CC1	203823226	WOUAWTWMWPLNGS-SCSAIBSYSA-N	103.140	0.836	0	50	ACAA	
N[C@@]1(C(F)(F)F)CCNC1	220739596	KFICVHUKPSZLPU-BYPYZUCNSA-N	154.135	0.240	0	50	ACAA	
O=Cc1cn(-c2cccnc2)nn1	229395157	CJXLOUIKYYQOKX-UHFFFAOYSA-N	174.163	0.475	0	50	ACAA	
Cc1cc(S(C)(=O)=O)cnc1N	238499981	OPBKBAKAKKOEEH-UHFFFAOYSA-N	186.236	0.376	0	50	ACAA	in-vitro
CO[C@@H]1CN(C)[C@@](C)(CO)C1	536948711	LNMFOZBPICUCEW-JGVFFNPUSA-N	159.229	0.088	0	50	ACAA	
CN1CC[C@@](O)([C@@H](N)C2CCC2)C1	958528791	VJDDISPOJNVRRR-UWVGGRQHSA-N	184.283	0.180	0	50	ACAA	
CNC1(CO)CC2(CCC2)C1	1772717963	BCFQHKDBAWGBBC-UHFFFAOYSA-N	155.241	0.901	0	50	ACAA	
CC(=O)Nc1cc(NC(C)=O)[nH]n1	479980	LIIWUERQTBQHCP-UHFFFAOYSA-N	182.183	0.327	0	50	ACAA	
COC[C@H](C)O	1640887	ARXJGSRGQADJSQ-BYPYZUCNSA-N	90.122	0.014	0	50	ACAA	in-vitro
CN1CCC(O)CC1	1690416	BAUWRHPMUVYFOD-UHFFFAOYSA-N	115.176	0.073	0	50	ACAA	in-vitro
CCCN(CCC)C[C@H](O)CO	2166947	CTSOJEIWXYRSEM-VIFPVBQESA-N	175.272	0.462	0	50	ACAA	
Cc1cc(C)[n+]2c(C)nn(C)c2n1	4427437	OALFVPZWFNNKPS-UHFFFAOYSA-N	177.231	0.479	0	50	ACAA	
CC1=CC=NC(=O)C1	4792671	PEHDNONJAKDCGL-UHFFFAOYSA-N	109.128	0.934	0	50	ACAA	
OCCNc1nc2ccccc2[nH]1	15909677	FGPOQZOBPMSSAQ-UHFFFAOYSA-N	177.207	0.967	0	50	ACAA	in-vitro
Oc1nc(Cl)nc2[nH]ncc12	16892952	IHMWOTGINGMVHR-UHFFFAOYSA-N	170.559	0.712	0	50	ACAA	in-vitro
C[C@@H](N)CN1CCCCC1	19358818	ZFDABCDCTKLGOK-MRVPVSSYSA-N	142.246	0.820	0	50	ACAA	in-vitro
O=C(C1CC1)N1CCCNCC1	19679922	JPUWPSGQGXHCGW-UHFFFAOYSA-N	168.240	0.218	0	50	ACAA	in-vitro
COC(=O)c1ccc([C@@H](N)CO)cc1	72197718	MFAVCDGFBDRLGW-VIFPVBQESA-N	195.218	0.465	0	50	ACAA	in-vitro
COC(=O)c1cccc(NC(C)=O)n1	89157632	RBVWODTYXDWSED-UHFFFAOYSA-N	194.190	0.827	0	50	ACAA	
O=C1N[C@H](c2ccccc2)C[C@H]1O	196273773	DOPBZSBDIOOTRP-DTWKUNHWSA-N	177.203	0.609	0	50	ACAA	
CC(C)(C)OC(=O)COCC(=O)O	196302103	KFROMFPUCBQIKX-UHFFFAOYSA-N	190.195	0.429	0	50	ACAA	in-vitro
O=C(O)c1nnn2c1CSCC2	213185441	FMZJXXSDQUQFAJ-UHFFFAOYSA-N	185.208	0.223	0	50	ACAA	
C[C@@]1(C(=O)O)CCNCC1(F)F	238478918	NUDSDYPIJYQINR-LURJTMIESA-N	179.166	0.706	0	50	ACAA	
OC[C@H]1C2[C@@H]3C4C5[C@@H]3C([C@@H]5[C@@H]42)[C@H]1CO	247938399	OTOALFRAOJIXOA-TYKHUDFBSA-N	192.258	0.201	0	50	ACAA	
C=CC(=O)N[C@H]1COC[C@H]1CC	699439922	JSWOHNBOWGWQHC-SFYZADRCSA-N	169.224	0.714	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@H]2CCCCN2C1	885709458	DBFAMKTUFRFNTN-NXEZZACHSA-N	194.278	0.915	0	50	ACAA	
O=[S@](O)c1cc(F)ncc1F	1535370287	YMSSAPJXJUAATB-UHFFFAOYSA-N	179.147	0.940	0	50	ACAA	
CN1CCC2(CCNC[C@@H]2CO)CC1	1535644295	DTOJNEFHXWNTQG-SNVBAGLBSA-N	198.310	0.300	0	50	ACAA	
CO[C@H]1CNC[C@H]1Cc1cc(C)no1	1800410136	OLENPTXDPLPJFU-SCZZXKLOSA-N	196.250	0.760	0	50	ACAA	
CO[C@H]1[C@@H](N)CC12CCC2	1857782936	DVCCKIHCUKGOOU-BQBZGAKWSA-N	141.214	0.903	0	50	ACAA	
C1COCCOCCOCCO1	155685	XQQZRZQVBFHBHL-UHFFFAOYSA-N	176.212	0.066	0	50	ACAA	in-vitro
COc1cc(CO)ccc1O	164388	ZENOXNGFMSCLLL-UHFFFAOYSA-N	154.165	0.893	0	50	ACAA	endogenous,investigational
OC[C@@H]1CCCN(c2ncccn2)C1	771817	ALKWULXIMAKWHB-SECBINFHSA-N	193.250	0.685	0	50	ACAA	
CCNC[C@H](O)CNC(C)(C)C	2490461	OGEHZSOBFBYBCJ-QMMMGPOBSA-N	174.288	0.345	0	50	ACAA	
N[C@H](C(=O)O)c1ccc(C(=O)O)cc1	2559033	VTMJKPGFERYGJF-ZETCQYMHSA-N	195.174	0.469	0	50	ACAA	endogenous,in-man
CN1C[C@H]2CCNC[C@@H]2C1	4204035	BKVNPJOJIGXEPB-HTQZYQBOSA-N	140.230	0.158	0	50	ACAA	
Cc1cnc(CN)s1	11886713	TUYMMINBICVBSC-UHFFFAOYSA-N	128.200	0.910	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)[C@@H]1COCCO1	12383398	RNUUDXKPUOWEGZ-BQBZGAKWSA-N	174.196	0.513	0	50	ACAA	
O=C(O)c1ccc(C(=O)O)[nH]1	14684355	JLUIOEOHOOLSJC-UHFFFAOYSA-N	155.109	0.411	0	50	ACAA	biogenic,in-vitro
CCN1CCC(NC(=O)C2CC2)CC1	16603329	JXRCTAFVIXFRSE-UHFFFAOYSA-N	196.294	0.997	0	50	ACAA	
NCc1ccc(CO)cc1	16696872	WMOUKOAUAFESMR-UHFFFAOYSA-N	137.182	0.638	0	50	ACAA	in-vitro
O=C1NC(=O)[C@@H]2CCCC[C@H]12	18285290	WLDMPODMCFGWAA-OLQVQODUSA-N	153.181	0.449	0	50	ACAA	in-vitro
C1CN[C@H]2CNCC[C@@H]2C1	24181044	XOYWYIBCMNHXFE-YUMQZZPRSA-N	140.230	0.348	0	50	ACAA	
COC(=O)[C@@H]1C[C@H]1C	35100091	KHHQNCNOFKTABM-RFZPGFLSSA-N	114.144	0.815	0	50	ACAA	in-vitro
CC(C)N1CCC[C@H]1C(N)=O	39065080	HRJKYJQVBJYEBH-ZETCQYMHSA-N	156.229	0.345	0	50	ACAA	
CN1C(=O)[C@H]2CC=CC[C@H]21	45069910	WIDKLMUZSPAVEX-NKWVEPMBSA-N	137.182	0.793	0	50	ACAA	
CNC(=O)c1ccc[nH]1	71791049	LBZQAEQLSRWNLM-UHFFFAOYSA-N	124.143	0.374	0	50	ACAA	in-vitro
COC(=O)c1ncc(N)cc1F	95628671	XTUNSULQZIZQLJ-UHFFFAOYSA-N	170.143	0.590	0	50	ACAA	
COc1ncnc2sc(N)nc12	114088432	QPKYPGWRTFUFOU-UHFFFAOYSA-N	182.208	0.677	0	50	ACAA	
NC1CC2(CCOC2)C1	199440425	RZAVDURPAHGGQM-UHFFFAOYSA-N	127.187	0.514	0	50	ACAA	
c1cnc(-n2ncc3c2CNC3)nc1	204217681	NDQBGEPALFBIKS-UHFFFAOYSA-N	187.206	0.266	0	50	ACAA	
NC[C@@H]1CCO[C@@H]1C(F)(F)F	225764603	LUYKBSSNEFAOBI-WHFBIAKZSA-N	169.146	0.913	0	50	ACAA	
Nc1ncc2cc(C(=O)O)[nH]c2n1	238622317	VQEXTRJQBACQQL-UHFFFAOYSA-N	178.151	0.238	0	50	ACAA	
C=CC(=O)NCC1(n2ccnn2)CC1	1875370501	RIMDEHHKRNZDEF-UHFFFAOYSA-N	192.222	0.069	0	50	ACAA	
O=c1c2ccccc2nnn1O	156099	HJBLUNHMOKFZQX-UHFFFAOYSA-N	163.136	0.029	0	50	ACAA	in-vitro
NNc1cccc(F)n1	1387409	GESCDDOSISTEKA-UHFFFAOYSA-N	127.122	0.506	0	50	ACAA	in-vitro
COCCC(C)=O	1571067	DRWOJIIXBYNGGW-UHFFFAOYSA-N	102.133	0.612	0	50	ACAA	in-vitro
Cn1cnc2ccccc2c1=O	1593942	FJVAQPINJBFBLI-UHFFFAOYSA-N	160.176	0.934	0	50	ACAA	
Cn1n[n+](C)c2ccccc21	2015439	QQDVFOZMSGQRBG-UHFFFAOYSA-N	148.189	0.398	0	50	ACAA	
CCOC(=O)CCCC(=O)O	2015911	MYMNBFURSYZQBR-UHFFFAOYSA-N	160.169	0.804	0	50	ACAA	in-vitro
OCCNCc1cccnc1	2388650	QOBASENDLSYOKH-UHFFFAOYSA-N	152.197	0.164	0	50	ACAA	in-vitro
NC(=O)NC(=O)/C=C/c1ccccc1	3638258	JDVRHVFQVXJPIH-VOTSOKGWSA-N	190.202	0.895	0	50	ACAA	
O=C1O[C@H](O)C(Cl)=C1Cl	3882173	ZAKLKBFCSHJIRI-VKHMYHEASA-N	168.963	0.551	0	50	ACAA	
CN(C)[C@@H](CO)[C@@H](O)c1ccccc1	4823977	UMSLXKMPZZNDCQ-QWRGUYRKSA-N	195.262	0.643	0	50	ACAA	
NNCCc1ccccc1F	19168010	NCGQVGWZVYGGIS-UHFFFAOYSA-N	154.188	0.832	0	50	ACAA	in-vitro
O=C1NC[C@@H](O)c2ccccc21	22060738	UZFDGRLSVITWJL-MRVPVSSYSA-N	163.176	0.463	0	50	ACAA	in-vitro
C1CN[C@@H]([C@H]2CCCN2)C1	34249664	NQHVTVSAFRAXPA-HTQZYQBOSA-N	140.230	0.490	0	50	ACAA	
COC(=O)c1ccc(OC)c(OC)n1	35270473	PVGFGXWPUXNVFR-UHFFFAOYSA-N	197.190	0.885	0	50	ACAA	in-vitro
NCCc1noc([C@H]2CCCO2)n1	41062014	QAYQAJUXIVKOJD-ZCFIWIBFSA-N	183.211	0.422	0	50	ACAA	in-vitro
Cc1snnc1CO	59193015	ATPMQFHVTVJEEW-UHFFFAOYSA-N	130.172	0.339	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC[C@H](C)NC1	77011656	AJUGGHOVBBTHCD-NKWVEPMBSA-N	157.213	0.548	0	50	ACAA	in-vitro
Nc1ncc(Cl)nc1C=O	95496161	IJWURQKYEYQSQL-UHFFFAOYSA-N	157.560	0.525	0	50	ACAA	in-vitro
CC1(C)C[C@@H](CN)O1	95630835	JDVXFWBTLQEYPW-YFKPBYRVSA-N	115.176	0.513	0	50	ACAA	in-vitro
CC1(CN)CCS(=O)(=O)CC1	214169041	NPWXXJYDEXVNBM-UHFFFAOYSA-N	177.269	0.160	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]1[C@@H]1CCCN1	259173504	HZULAPGEJSVFGM-QYNIQEEDSA-N	155.197	0.459	0	50	ACAA	
COCCn1nc(C2CC2)cc1N	263623560	INCHOVMYCDRIHF-UHFFFAOYSA-N	181.239	0.989	0	50	ACAA	
C[C@@H]1CC[C@@H](C(=O)O)[C@@H](C)N1	306417302	YHOFKOUWZOQMJV-FSDSQADBSA-N	157.213	0.848	0	50	ACAA	
CCC[C@]1(C(=O)O)CCNC[C@@H]1O	1857692671	ONOLHVYXFJWGTQ-CBAPKCEASA-N	187.239	0.212	0	50	ACAA	
COC(=O)C1(C)CC2(CC(=O)N2)C1	2325904057	OVBQAMJYUCLDMF-UHFFFAOYSA-N	183.207	0.218	0	50	ACAA	
C(CC1OCCO1)CC1OCCO1	409218	WBXFMDZISMIHHR-UHFFFAOYSA-N	188.223	0.903	0	50	ACAA	
COc1cc(CCN)cc(OC)c1O	2513610	ISVPPMXWQFCRSS-UHFFFAOYSA-N	197.234	0.911	0	50	ACAA	
CC(=O)N1CCC[C@@H](CN)C1	12379399	UWOMLUIOZZSCPN-QMMMGPOBSA-N	156.229	0.204	0	50	ACAA	in-vitro
O=c1ccc2ncccc2[nH]1	14982949	OJFSCKNLUYOABN-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	
CC(=O)Cc1nnc(C)o1	15021282	JZDZFCHYDRLYQQ-UHFFFAOYSA-N	140.142	0.510	0	50	ACAA	
COC(=O)c1cn[nH]c1	19722105	VFTZKSMAJVLWOV-UHFFFAOYSA-N	126.115	0.196	0	50	ACAA	in-vitro
C[C@@H]1CNCCCO1	20269603	HQKJQSCCAMQSPY-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCC[C@@H]1N	34164602	AGCJYTRMZBPEEO-BQBZGAKWSA-N	157.213	0.677	0	50	ACAA	in-vitro
c1cnn(C[C@H]2CNCCCO2)c1	54957023	MENDXPMPTQHJIA-SECBINFHSA-N	181.239	0.262	0	50	ACAA	in-vitro
CCOC(=O)Cc1ccc(N)nc1	116977344	NWTXSJATDFOMAE-UHFFFAOYSA-N	180.207	0.769	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)nc1F	144438083	DXDKIPHFKCEHPN-UHFFFAOYSA-N	170.143	0.590	0	50	ACAA	
COC(=O)C1CC(CN)C1	169799747	NEPQUZNQTHTYJM-UHFFFAOYSA-N	143.186	0.144	0	50	ACAA	in-vitro
C[C@H]1NCC[C@H]1N1CCCC1	225747510	FALPABWKFRGRDL-RKDXNWHRSA-N	154.257	0.833	0	50	ACAA	in-vitro
COc1cnc(O)c(C(=O)O)c1	242463369	CZJOSMUKUQWVRO-UHFFFAOYSA-N	169.136	0.494	0	50	ACAA	
COC(=O)[C@]1(N)CCC[C@H]2C[C@H]21	250430272	RFYWSIZDLVCDGH-OOZYFLPDSA-N	169.224	0.677	0	50	ACAA	
CN(C)c1cccnc1CC(=O)O	255188421	JSPPJUYZDPOKGE-UHFFFAOYSA-N	180.207	0.775	0	50	ACAA	
O=S(=O)(CCO)C1CCCC1	259141866	TZAGDDWXIOZQSY-UHFFFAOYSA-N	178.253	0.336	0	50	ACAA	
Cc1nn2c(c1O)CNCC2	1857787407	NLDZEXHBGSRYQF-UHFFFAOYSA-N	153.185	0.000	0	50	ACAA	
CC1(CO)COC1	391225	NLQMSBJFLQPLIJ-UHFFFAOYSA-N	102.133	0.015	0	50	ACAA	
CCCn1cnc(N)n1	5844978	RWJOWQPWDQMLRB-UHFFFAOYSA-N	126.163	0.270	0	50	ACAA	in-vitro
CC(=O)c1nccc(C)n1	6071991	BHRQWCUSOZOVOG-UHFFFAOYSA-N	136.154	0.988	0	50	ACAA	
O=c1cc[nH]c2ccnn12	6500021	NOSYRIKBTPXMRH-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	in-vitro
O=c1cc(O)nc2n1CCCS2	8681764	IXCIYXXTOVPTKF-UHFFFAOYSA-N	184.220	0.445	0	50	ACAA	
C[C@H](N)Cc1ccccn1	11570829	OKWKKGILOAMUGL-ZETCQYMHSA-N	136.198	0.971	0	50	ACAA	in-vitro
N[C@H]1CCc2n[nH]cc2C1	18560218	XTWQGFNPJUNTFD-LURJTMIESA-N	137.186	0.226	0	50	ACAA	in-vitro
CC(C)N1CCO[C@H](CC(=O)O)C1	19091361	ROJYKBWAOQGTHB-MRVPVSSYSA-N	187.239	0.570	0	50	ACAA	
C[C@H]1CCCCN1CCN	19735202	DBSDZVMWEMKFCH-QMMMGPOBSA-N	142.246	0.820	0	50	ACAA	in-vitro
CN1CC[C@@H](C2CCNCC2)CC1=O	34929166	CQALXFUNOJOPGE-SNVBAGLBSA-N	196.294	0.854	0	50	ACAA	
CCOC(=O)Cn1cc(C=O)cn1	66324292	UJBQFVWQNYOKQG-UHFFFAOYSA-N	182.179	0.259	0	50	ACAA	in-vitro
CC(=O)NCCc1nc(C)no1	213418557	VMBKOOYLJGWEHW-UHFFFAOYSA-N	169.184	0.057	0	50	ACAA	
C[C@@H]1CCn2nc(C(=O)O)nc2N1	235358437	ODEGNFXCKWFWBJ-SCSAIBSYSA-N	182.183	0.180	0	50	ACAA	
C=CC(=O)N[C@@H]1CCCC[C@H]1C(N)=O	791380097	NQFOTHQDQSDHBN-HTQZYQBOSA-N	196.250	0.333	0	50	ACAA	
N[C@@H](C1CCC1)[C@@]1(O)CCOC1	958527622	BSDQDZXQSSKJAI-DTWKUNHWSA-N	171.240	0.265	0	50	ACAA	
COC(=O)[C@@H]1CCCC[C@H]1O	399104	IAJQZEQYGUQTQS-RNFRBKRXSA-N	158.197	0.711	0	50	ACAA	
NC(=O)N=c1[nH]c2ccccc2[nH]1	404296	LNYZEFQMIURYEI-UHFFFAOYSA-N	176.179	0.475	0	50	ACAA	
O=C(O)[C@H]1CCCN1c1ncccn1	1341978	UKGYNTRXPAKSOG-SSDOTTSWSA-N	193.206	0.530	0	50	ACAA	biogenic,in-vitro
Cc1nc(CC(N)=O)cs1	2505752	QSGPRSNMQHVIHE-UHFFFAOYSA-N	156.210	0.479	0	50	ACAA	in-vitro
NC[C@@H](O)c1cccs1	2525312	LOULKRKJFMPTJQ-RXMQYKEDSA-N	143.211	0.740	0	50	ACAA	in-vitro
CCOC(=O)[C@H](C)C(C)=O	2534764	FNENWZWNOPCZGK-RXMQYKEDSA-N	144.170	0.775	0	50	ACAA	in-vitro,metabolite
C[C@@H]1CNC(C)(C)C(=O)C1	4343773	PGAQZIHGDJNNQZ-LURJTMIESA-N	141.214	0.964	0	50	ACAA	
CCCCC[C@H](O)[C@@H](O)CO	4521750	QSQGNBGEHSFMAA-YUMQZZPRSA-N	162.229	0.281	0	50	ACAA	biogenic,in-vitro
CC1(C)COCCN1	11950119	HEYGLTRAXBZNAD-UHFFFAOYSA-N	115.176	0.385	0	50	ACAA	in-vitro
CNCc1cc(C)nn1C	12370159	RTTFXSJNRLYKMF-UHFFFAOYSA-N	139.202	0.448	0	50	ACAA	
COC(OC)c1ccncn1	12505686	QZBWJPFALVAAPM-UHFFFAOYSA-N	154.169	0.768	0	50	ACAA	in-vitro
[O-][n+]1cccc2cc[nH]c21	14985574	ROGGVUMLTXEIDB-UHFFFAOYSA-N	134.138	0.801	0	50	ACAA	in-vitro
COc1ccccc1CNN	19169055	BRLUQYKDQVNXAY-UHFFFAOYSA-N	152.197	0.659	0	50	ACAA	in-vitro
COC(=O)[C@@H](C)CN1CCOCC1	19864782	KGDDIHUWJWGQDG-QMMMGPOBSA-N	187.239	0.128	0	50	ACAA	in-vitro
N[C@H](CO)C(=O)OCc1ccccc1	35050972	IIDNACBMUWTYIV-SECBINFHSA-N	195.218	0.049	0	50	ACAA	in-vitro
CC(C)CCN1C[C@H](C(N)=O)CC1=O	39404067	HMVMQAUWNLPESK-MRVPVSSYSA-N	198.266	0.366	0	50	ACAA	
Cn1ccn2ncc(C(=O)O)c12	42383875	GMJYHHCMCASXOR-UHFFFAOYSA-N	165.152	0.371	0	50	ACAA	in-vitro
NC(=O)c1n[nH]cc1Br	47218751	OVJPKNPBZYQCTR-UHFFFAOYSA-N	190.000	0.271	0	50	ACAA	in-vitro
OCC1(CN2CCOCC2)CC1	49805035	ZANJSIVYKRDCSS-UHFFFAOYSA-N	171.240	0.091	0	50	ACAA	in-vitro
CCOC(=O)C1=CCN(C)CC1	52606917	GKMQAGZRPQBLHG-UHFFFAOYSA-N	169.224	0.811	0	50	ACAA	
CN1CCC2(CCNC2)CC1	54956921	OULKIPPQVXRBPY-UHFFFAOYSA-N	154.257	0.692	0	50	ACAA	in-vitro
C[C@H](O)C1CCOCC1	68890773	HNSFAXPMNOFMQI-LURJTMIESA-N	130.187	0.794	0	50	ACAA	in-vitro
CC(C)(N)CC(=O)N1CCCC1	82249004	AVEALSCKRLLILA-UHFFFAOYSA-N	170.256	0.736	0	50	ACAA	
COC(=O)[C@H]1C[C@H](O)C1(C)C	95743269	CXBVPPWGWUOBMX-RITPCOANSA-N	158.197	0.566	0	50	ACAA	in-vitro
O=C1CC[C@@H]2CN[C@@H](C(=O)O)[C@H]2C1	238638234	UGBKKCGVMTVFMD-MHSYXAOVSA-N	183.207	0.028	0	50	ACAA	
C[C@@H]1CN(C2CC2)C[C@H]1N	238853599	KJSCOXHVQCIXQY-HTRCEHHLSA-N	140.230	0.428	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC[C@@H]2NCC[C@H]2C1	250370146	NVFNCIZYUNIPTE-YIZRAAEISA-N	183.251	0.938	0	50	ACAA	
CC1(S(N)(=O)=O)CCC1	669371606	JQAUAUDMYXVBDD-UHFFFAOYSA-N	149.215	0.218	0	50	ACAA	
COc1ncc(N)cc1CO	1772801485	MHBQXQGQYPWEQV-UHFFFAOYSA-N	154.169	0.165	0	50	ACAA	
CCC(=O)N1CCC[C@@H]1C(=O)O	39736	DAOGFHQPAHSMQS-ZCFIWIBFSA-N	171.196	0.472	0	50	ACAA	in-vitro
CC(C)(C)N1CCNC1=O	164021	VNXBETOLLOJKCA-UHFFFAOYSA-N	142.202	0.810	0	50	ACAA	
COc1cc(Cl)nc(N)n1	333476	VFEYBTFCBZMBAU-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	
CC(C)C[C@](C)(N)C(=O)O	403039	ARSWQPLPYROOBG-ZETCQYMHSA-N	145.202	0.835	0	50	ACAA	in-vivo
O=C(O)[C@@H]1CCCO1	2164321	UJJLJRQIPMGXEZ-BYPYZUCNSA-N	116.116	0.250	0	50	ACAA	in-vitro
Cc1c([C@@H](C)N)cnn1C	2558415	UKAIZVWWRMRVIH-RXMQYKEDSA-N	139.202	0.748	0	50	ACAA	in-vitro
N[C@@H](CCOc1ccccc1)C(=O)O	3652576	OZTJTXTWPFGIHY-VIFPVBQESA-N	195.218	0.867	0	50	ACAA	in-vitro
CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1	4899586	XTQZONYRNXFGCY-RQJHMYQMSA-N	187.239	0.617	0	50	ACAA	in-vitro
CC[C@@H](O)C1CCNCC1	19088755	WDOWPHYNSYXXHJ-MRVPVSSYSA-N	143.230	0.757	0	50	ACAA	in-vitro
COc1nnc(Cl)cc1N	34599126	NDPRYUWUIMNDNC-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
Nc1ccc(N)nc1	35799630	MIROPXUFDXCYLG-UHFFFAOYSA-N	109.132	0.246	0	50	ACAA	in-vitro
CN(C)C[C@@H]1CCCCN1	38193761	TVQYLBWVRBQOGI-QMMMGPOBSA-N	142.246	0.690	0	50	ACAA	in-vitro
FC(F)(F)c1nc[nH]n1	40457282	KZAQTVQJVOALDK-UHFFFAOYSA-N	137.064	0.824	0	50	ACAA	in-vitro
CN1CCC2(CCCNC2=O)CC1	66324209	TUTQURBVZPSVFU-UHFFFAOYSA-N	182.267	0.608	0	50	ACAA	
O=C(O)[C@H]1CNC[C@@H]1c1ccccn1	68949585	PINZELCBMJAACE-YUMQZZPRSA-N	192.218	0.469	0	50	ACAA	
CC(=O)Nc1ncccc1C=O	97756674	ZEIMWQBUVOJXJU-UHFFFAOYSA-N	164.164	0.853	0	50	ACAA	
C=CN1C[C@@H](C)OC1=O	114273616	HXFNRRNDWNSKFM-RXMQYKEDSA-N	127.143	0.971	0	50	ACAA	
CCNC(=O)NCC(C)(C)N	168380797	AWANEFLHQSCFFS-UHFFFAOYSA-N	159.233	0.043	0	50	ACAA	
Cc1nn(C)c(C)c1[S@@](=O)O	201824025	YMTZJVLRVFMSSL-UHFFFAOYSA-N	174.225	0.618	0	50	ACAA	
O=C1CCC[C@H](n2nccn2)C1	238592450	JSXANBZZRXGOKJ-ZETCQYMHSA-N	165.196	0.962	0	50	ACAA	
CCOC(=O)c1nccc(F)c1N	306738221	ACVOYCXYFQKNDJ-UHFFFAOYSA-N	184.170	0.980	0	50	ACAA	
O=S1(=O)C[C@H]2CCCC[C@H]2CN1	307160738	KASCEXGVDUUFJA-JGVFFNPUSA-N	189.280	0.726	0	50	ACAA	
N[C@@H](C1CCC1)[C@]1(O)CCSC1	958528877	XNWHFOFVLVXQKA-IUCAKERBSA-N	187.308	0.982	0	50	ACAA	
NC[C@@H]1C[C@H](O)C12CCC2	1775955616	LEUXTLUGJLFXNF-BQBZGAKWSA-N	141.214	0.496	0	50	ACAA	
c1cncc(O[C@H]2CCNC2)c1	3932135	DCWKRPJLVIHGCZ-VIFPVBQESA-N	164.208	0.822	0	50	ACAA	in-vitro
Cc1cnc[nH]1	8283845	XLSZMDLNRCVEIJ-UHFFFAOYSA-N	82.106	0.718	0	50	ACAA	in-vivo
CC1(C)CN=C(S)NC1	8306601	MIMZDJBZXJJJKQ-UHFFFAOYSA-N	144.243	0.902	0	50	ACAA	in-vitro
NC[C@@H](C(=O)O)C(F)(F)F	8698275	JTVNVXKFDGVLJA-REOHCLBHSA-N	157.091	0.208	0	50	ACAA	in-vitro
CCNC[C@H]1CCN(C)C1	19091634	IIZVKRZQUGSTEX-MRVPVSSYSA-N	142.246	0.548	0	50	ACAA	in-vitro
O=Cc1ccc(N2CCOCC2)nc1	19851673	VZEANTSDLFVWCK-UHFFFAOYSA-N	192.218	0.731	0	50	ACAA	in-vitro
NC(=O)C1CC(F)(F)C1	38362835	VGWXCRGEZCMEJU-UHFFFAOYSA-N	135.113	0.517	0	50	ACAA	
O=C1C[C@H]2CC=C[C@H]2N1	39094630	KCZDQPANKVXLEA-PHDIDXHHSA-N	123.155	0.451	0	50	ACAA	
Cn1nccc1[C@H](O)c1ccccn1	69019254	RVONLUCCVPQWLX-SNVBAGLBSA-N	189.218	0.897	0	50	ACAA	
O=C1N[C@@H]2C=C[C@@H]1C2	100002447	DDUFYKNOXPZZIW-RFZPGFLSSA-N	109.128	0.061	0	50	ACAA	
COC(=O)C(CC1CC1)C(=O)OC	160542699	NGMOTFPGCNSWRI-UHFFFAOYSA-N	186.207	0.749	0	50	ACAA	
CCN1CC[C@H]2NCCO[C@H]2C1	238854917	PNEKHLPPHFHBOC-BDAKNGLRSA-N	170.256	0.069	0	50	ACAA	
O[C@H]1C[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C[C@@H](O)[C@H]4[C@@H]13	248004316	SGJHAJIYHXLQSR-HCWQCVENSA-N	180.247	0.630	0	50	ACAA	
NCc1cn(CC2CC2)cn1	255189759	RVZVVGISMMADSX-UHFFFAOYSA-N	151.213	0.752	0	50	ACAA	
FCCn1cnnc1S	306184335	LKNDWVPOQDHXSM-UHFFFAOYSA-N	147.178	0.536	0	50	ACAA	
N[C@@H]1CO[C@H](C(F)(F)F)C1	575602269	JJRSFZGVVOCBAH-IMJSIDKUSA-N	155.119	0.665	0	50	ACAA	
O=C(O)[C@H]1NCCOC12CCCC2	585671773	YMGUUGKONQWUGY-SSDOTTSWSA-N	185.223	0.372	0	50	ACAA	
C[C@]1(c2ccccn2)NC(=O)NC1=O	2045415	XJMXCMLOKKXNBI-SECBINFHSA-N	191.190	0.136	0	50	ACAA	in-vitro
NCCS(=O)(=O)c1ccccc1	2386748	HEKKXNNVIAECAN-UHFFFAOYSA-N	185.248	0.419	0	50	ACAA	in-vitro
CCOC(=O)CN1CCCC1	2539442	IIIBKVMTKMLDFJ-UHFFFAOYSA-N	157.213	0.645	0	50	ACAA	in-vitro
O=C(O)c1c[nH]c(S)n1	2584200	WXWUKJOVARUSTN-UHFFFAOYSA-N	144.155	0.397	0	50	ACAA	
COc1cc(C(=O)O)ncn1	3200431	GOLLRPFWZLSHBL-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
C[C@@H]1C=CC[C@@H](C(=O)O)[C@@H]1C(=O)O	6030604	ZPRXNOLDOXHXIQ-FSDSQADBSA-N	184.191	0.984	0	50	ACAA	in-vitro
O=c1[nH]cnc2c(Cl)nccc12	11919532	BUERZTTWXDSSIY-UHFFFAOYSA-N	181.582	0.972	0	50	ACAA	in-vitro
CCC[C@H](O)CC(=O)OC	12153559	ACCRBMDJCPPJDX-LURJTMIESA-N	146.186	0.711	0	50	ACAA	endogenous,in-man
COCCOC[C@@H]1CCCNC1	14631062	QTRQPHPARKUFKA-SECBINFHSA-N	173.256	0.649	0	50	ACAA	in-vitro
Cc1cc(C)n(C2CNC2)n1	19091776	JNIGJXJBRHGJBY-UHFFFAOYSA-N	151.213	0.644	0	50	ACAA	in-vitro
Nc1ccc(-n2ccnc2)cn1	19868819	QUVGAWLFTQSTSQ-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
CNCc1nc(C)c(C)n1C	22861567	PRZKTEIXJCWHRP-UHFFFAOYSA-N	153.229	0.756	0	50	ACAA	
CC(C)(C)N1CC[C@H](N)C1	33426991	UTEZMBDWXGWOQJ-ZETCQYMHSA-N	142.246	0.818	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCCN[C@@H]1C	34119832	QRSUHEMVICBCFP-HTQZYQBOSA-N	171.240	0.938	0	50	ACAA	in-vitro
COc1ccncc1O	38233816	JHKBAGPVKNQUOC-UHFFFAOYSA-N	125.127	0.796	0	50	ACAA	in-vitro
CCn1c(=O)n(CO)c2ccccc21	71773000	IWUCTRPQGSLAHX-UHFFFAOYSA-N	192.218	0.773	0	50	ACAA	
COC(=O)CC(=O)CC1CC1	75085117	KBYSOJRQVKSQPK-UHFFFAOYSA-N	156.181	0.919	0	50	ACAA	in-vitro
NC1CC(O)(c2ccccc2)C1	87652910	HUBPBXOJGYIWLJ-UHFFFAOYSA-N	163.220	0.995	0	50	ACAA	
Cn1nc([C@@H]2CCNC2)cc1O	100379426	PRZRPVXTAMJVAR-ZCFIWIBFSA-N	167.212	0.203	0	50	ACAA	
N[C@@]12CCC[C@@H]1C2	145749720	RIVBTTWKPMJRMO-PHDIDXHHSA-N	97.161	0.888	0	50	ACAA	
CN(C)c1ncc2c(n1)CC[C@@H](N)C2	238290904	GEVJMZIUNANYGR-MRVPVSSYSA-N	192.266	0.359	0	50	ACAA	
O[C@@H]1CC[C@@]12CCNC2	238663191	RXFBYNJTCWGBCW-RQJHMYQMSA-N	127.187	0.121	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2CNC[C@H]1C2	1772717395	YQOVXGBTMJWJPD-RRKCRQDMSA-N	155.197	0.317	0	50	ACAA	
C[C@]12CCCCN1C(=O)NC2	1857782068	LLWMOPFGWYAUIP-MRVPVSSYSA-N	154.213	0.954	0	50	ACAA	
CC(C)[C@]1(C)NC(=O)NC1=O	399378	BAKQVZVFJQFLPG-ZETCQYMHSA-N	156.185	0.241	0	50	ACAA	in-vitro
O=C(O)c1cscn1	1494948	HMVYYTRDXNKRBQ-UHFFFAOYSA-N	129.140	0.841	0	50	ACAA	in-vivo
O=C(NCCO)Nc1ccccc1	2140920	RLFMTSNQZYKQLE-UHFFFAOYSA-N	180.207	0.800	0	50	ACAA	
C[C@H]1CC(=O)CCN1	2553963	OFVHMZSKMQPCKB-YFKPBYRVSA-N	113.160	0.327	0	50	ACAA	in-vitro
N[C@H]1CNc2ccccc2C1	4202456	FBSQFLMMNVFTRT-MRVPVSSYSA-N	148.209	0.982	0	50	ACAA	in-vitro
O=c1[nH]c2ccncc2[nH]1	5741337	ZJSVBILSBHWRTN-UHFFFAOYSA-N	135.126	0.251	0	50	ACAA	
CCCC(=O)N[C@@H](C)C(=O)O	11888741	DTIMTCJMOWXMGT-YFKPBYRVSA-N	159.185	0.376	0	50	ACAA	
COC(=O)[C@H](O)C(C)C	12153430	YSGBMDFJWFIEDF-RXMQYKEDSA-N	132.159	0.176	0	50	ACAA	in-vitro
CC1([C@H](N)C(=O)O)CC1	13354836	BCTQUNGXIVZUSB-SCSAIBSYSA-N	129.159	0.198	0	50	ACAA	in-vitro
CCN1CCOCC1	20230620	HVCNXQOWACZAFN-UHFFFAOYSA-N	115.176	0.339	0	50	ACAA	in-vitro
Cc1cnc(C=O)nc1	20443746	OBPDHHJZPOGJPO-UHFFFAOYSA-N	122.127	0.598	0	50	ACAA	in-vitro
NNc1cnc(Cl)cn1	34752451	MIAGZVVFJPCALQ-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	in-vitro
O=C(O)c1ccc2nccn2n1	38996742	KHNNSMFTHAZLKZ-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
NC[C@H]1CCC[C@@H](N)C1	49588203	OEFAIWKFALHMEY-NKWVEPMBSA-N	128.219	0.463	0	50	ACAA	in-vitro
CN(C)C[C@]1(O)CCCNCC1	67425202	MCETXHXLISGBMJ-VIFPVBQESA-N	172.272	0.053	0	50	ACAA	in-vitro
C[C@]1(O)C[C@@H](C(=O)O)C1	101787988	GJFHHQJYZGSYSR-SJEUGXSHSA-N	130.143	0.232	0	50	ACAA	
N[C@H]1C[C@@](O)(C(F)(F)F)C1	103536875	AEVIMGJBSUCKLH-JPYJGEKTSA-N	155.119	0.401	0	50	ACAA	
O=C(O)c1cnn2c1CSC2	145397692	ADPLJMZMWRFKFS-UHFFFAOYSA-N	170.193	0.786	0	50	ACAA	
C=CC(=O)NCCn1nc(C)cc1C	218176828	SINWOGBVXOCMFI-UHFFFAOYSA-N	193.250	0.802	0	50	ACAA	
CCn1nc(C)c(C(=O)O)n1	218615033	SZHPLTRAPHLPQM-UHFFFAOYSA-N	155.157	0.305	0	50	ACAA	
CC(=O)N1CC[C@@H](C)C[C@H]1CN	235274738	JFEMKXCJBMHXSG-APPZFPTMSA-N	170.256	0.592	0	50	ACAA	
Cc1c(O)ccnc1N	238529838	PKZMDXCILXEQPF-UHFFFAOYSA-N	124.143	0.678	0	50	ACAA	
CC(C)(O)[C@H](N)C1CCOCC1	259328275	IYMPVXABROETDG-MRVPVSSYSA-N	173.256	0.511	0	50	ACAA	
CCCNC(=O)N[C@@H]1CC[C@@H](N)C1	307007585	GHZFVOQOSDGOAP-HTQZYQBOSA-N	185.271	0.575	0	50	ACAA	
C[C@H]1COC[C@H](C)N1CCCN	335257079	LGTGCPHCQLZZMX-IUCAKERBSA-N	172.272	0.444	0	50	ACAA	
C=CC(=O)N(C)C[C@@H]1COCCO1	863970584	MUOZEPOJOQSCOT-MRVPVSSYSA-N	185.223	0.046	0	50	ACAA	
C[C@@H]1CC[C@@H](S(C)(=O)=O)CN1	1857783339	FMWOPMOAKXEFQZ-RNFRBKRXSA-N	177.269	0.172	0	50	ACAA	
O=C1NC2(CCC2)[C@@H]1C1(O)CCC1	2325904030	HNXRNJNTHKBPLT-SSDOTTSWSA-N	181.235	0.570	0	50	ACAA	
CC(=O)CCCN(C)C	158398	HCRLXYVAWDRFBV-UHFFFAOYSA-N	129.203	0.917	0	50	ACAA	in-vitro
OCCN(CCO)Cc1ccccc1	280543	MIZIOHLLYXVEHJ-UHFFFAOYSA-N	195.262	0.473	0	50	ACAA	in-vitro
CC(C)(C)N(CCO)CCO	396185	XHJGXOOOMKCJPP-UHFFFAOYSA-N	161.245	0.072	0	50	ACAA	
N[C@H](CO)Cc1ccc(O)cc1	403178	DBLDQZASZZMNSL-QMMMGPOBSA-N	167.208	0.254	0	50	ACAA	in-vitro
CCn1cc(CNC)c(C)n1	2576727	UBCBUBZNNWRDQG-UHFFFAOYSA-N	153.229	0.931	0	50	ACAA	in-vitro
NCCC[C@H]1CCOC1	4344077	NQFUHISZSMKCHK-ZETCQYMHSA-N	129.203	0.762	0	50	ACAA	in-vitro
COC(=O)/C=C\[C@H]1COC(C)(C)O1	4531710	VXZZSPHSNBVYHV-MJSGSUOKSA-N	186.207	0.867	0	50	ACAA	biogenic
CN(C)CCSC(=N)N	4791968	MUYRPUKYVOXLSN-UHFFFAOYSA-N	147.247	0.175	0	50	ACAA	in-vitro
NS(=O)(=O)c1ccc2c(c1)CCO2	8729877	YSWWLKULIVOPEP-UHFFFAOYSA-N	199.231	0.269	0	50	ACAA	in-vitro
CC1=[N+](CCC(=O)O)CCS1	22588699	NISMGLHRFRYIEL-UHFFFAOYSA-O	174.245	0.639	0	50	ACAA	
O=c1cc[nH]c2c1OCCC2	24626609	JFVUNBXCJHTYQU-UHFFFAOYSA-N	151.165	0.700	0	50	ACAA	in-vitro
Nc1ccc(Br)[nH]c1=O	40448764	LZRLRVOCGGIDBL-UHFFFAOYSA-N	189.012	0.720	0	50	ACAA	in-vitro
Cc1nc2ccc(O)cc2c(=O)n1O	66442578	KJHNGGVFROMDRF-UHFFFAOYSA-N	192.174	0.648	0	50	ACAA	biogenic
Cc1cnc(N)c2nc[nH]c12	89203276	VUSDRZRNZRBERR-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	in-vitro
Cc1c(C=O)ccnc1N	238529700	HOPVRTRMJFARFA-UHFFFAOYSA-N	136.154	0.785	0	50	ACAA	in-vitro
CN1CC[C@H]2CCN[C@H]2C1	238851153	FLMMACLWTFUFRQ-SFYZADRCSA-N	140.230	0.300	0	50	ACAA	in-vitro
CO[C@@H]1CC[C@@H]2N=C(N)S[C@H]2C1	248249766	OLNCYHQZQCNBQH-VQVTYTSYSA-N	186.280	0.984	0	50	ACAA	
COC(=O)C[C@H]1CNCC[C@@H]1C	260976889	MGOYZIYHCVPAJF-YUMQZZPRSA-N	171.240	0.795	0	50	ACAA	
Cc1nc(CCNC(=O)C2CC2)n[nH]1	392351625	IYJNZDQXGPXGTG-UHFFFAOYSA-N	194.238	0.182	0	50	ACAA	
NC[C@@H]1CC[C@H]2C[C@H]1CO2	675050663	GTLSBXFTMUDSLZ-FXQIFTODSA-N	141.214	0.760	0	50	ACAA	
CCC[C@@H](N)[C@@]1(O)CCOC1	958527625	BVIRDWDCFOPMHF-HTQZYQBOSA-N	159.229	0.265	0	50	ACAA	
C=CC(=O)N[C@@H]1CCn2ccnc21	1331856217	QMQQUGDWTJQMHO-SSDOTTSWSA-N	177.207	0.630	0	50	ACAA	
Cc1cc2c(C(=O)O)nccn2n1	1857777953	XGEXGNSZUVGSHV-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
O=C1NC(=O)C2=C1SCCS2	1730219	XNIVQWHLYNEVBN-UHFFFAOYSA-N	187.245	0.334	0	50	ACAA	in-vitro
NC[C@H](O)c1ccc(F)cc1	2040653	LPKXWVNNGWDLMT-QMMMGPOBSA-N	155.172	0.818	0	50	ACAA	biogenic,in-vitro
O=C(O)CSCCn1cccn1	2388648	BNLUXNOOKDRUMU-UHFFFAOYSA-N	186.236	0.701	0	50	ACAA	
NC(=O)c1cccc(F)n1	2525420	IKRHXEUDAFUUKD-UHFFFAOYSA-N	140.117	0.320	0	50	ACAA	in-vitro
O=C(O)[C@]12CCC[C@H]1CNC2	4203968	JTTVKCQDFDFKRG-XPUUQOCRSA-N	155.197	0.461	0	50	ACAA	
CSc1nc(O)cc(O)n1	12371919	AEXCUJUYEZIWJV-UHFFFAOYSA-N	158.182	0.610	0	50	ACAA	in-vitro
COC(=O)c1[nH]nc2ccc(N)cc12	20281718	JDOUJJWUHGQWRM-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
O=C1NCCCC12CCNCC2	20445378	UHFYTRKXKDDMME-UHFFFAOYSA-N	168.240	0.266	0	50	ACAA	in-vitro
CNC(=O)c1coc(C)n1	22606249	FZCKPTSWBVLTJQ-UHFFFAOYSA-N	140.142	0.343	0	50	ACAA	
CNC(=O)COc1ccc(OC)cc1	32233256	YFPGSWOGXRDSBR-UHFFFAOYSA-N	195.218	0.820	0	50	ACAA	
C[C@@H]1NCCC[C@@H]1C(=O)O	34119853	LAWPBIIDJCWFFN-WDSKDSINSA-N	143.186	0.459	0	50	ACAA	
CON(C)C(=O)C1CC1	34616257	IQYRPZAMBNATNQ-UHFFFAOYSA-N	129.159	0.416	0	50	ACAA	in-vitro
Cc1ncc(C(=O)O)o1	40539292	MARKCZHBQSQUHU-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	
O=C(O)c1cnc2ccnn2c1	44682175	GDASVOXREDJRGF-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
O=C(O)COC1CCOCC1	48650774	LLDMKMJATGCDPO-UHFFFAOYSA-N	160.169	0.267	0	50	ACAA	in-vitro
COc1ccc2c(n1)OCC(=O)N2	78494463	CJAVWSVAVVZRAG-UHFFFAOYSA-N	180.163	0.421	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)Cc1ccncc1	97116497	PGLHBDYDTHKWNM-VIFPVBQESA-N	194.234	0.515	0	50	ACAA	in-vitro
C1CC2CCC1NN2	116369822	DFKQAVOVPVVCQM-UHFFFAOYSA-N	112.176	0.405	0	50	ACAA	
C[C@]1(O)[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@@H]([C@H]1[C@@H]3[C@@]5(C)O)[C@H]24	248009190	IJZYUZHMQPAATI-JRAQVZQBSA-N	192.258	0.486	0	50	ACAA	
CN1C[C@H]2CC[C@H]1[C@@H](CO)C2	250557641	BMOYMDZLGPXCOZ-YIZRAAEISA-N	155.241	0.709	0	50	ACAA	in-vitro
Cc1nc(N)n([C@@H]2CCOC2)n1	306196331	PPBGKQDRNCWURO-ZCFIWIBFSA-N	168.200	0.130	0	50	ACAA	
C[C@@H](O)CCN(C)C1=NCCCN1C	1875280675	ODTYYQMQJCSKLI-SECBINFHSA-N	199.298	0.381	0	50	ACAA	
O=S1CCCCC1	281247	NNLBRYQGMOYARS-UHFFFAOYSA-N	118.201	0.919	0	50	ACAA	
N[C@H](CO)[C@H](O)c1ccccc1	394589	JUCGVCVPNPBJIG-RKDXNWHRSA-N	167.208	0.040	0	50	ACAA	in-vitro
CS(=O)(=O)Nc1cccc(N)c1	404099	UQRRCQRFQGOHAI-UHFFFAOYSA-N	186.236	0.640	0	50	ACAA	in-vitro
CC[C@@H](CO)NC(C)C	1681251	HHZREYAIWSZPGE-ZETCQYMHSA-N	131.219	0.755	0	50	ACAA	
N[C@H]1COc2ccccc2C1	2599306	SVWDNDQOXZHBRM-MRVPVSSYSA-N	149.193	0.949	0	50	ACAA	in-vitro
COC(=O)N[C@H](C(=O)OC)C(C)C	3105865	QWGFBSMKDNXREL-LURJTMIESA-N	189.211	0.540	0	50	ACAA	
CN1CCSC1=S	4829202	RGTLAJIDOSPEDH-UHFFFAOYSA-N	133.241	0.950	0	50	ACAA	
NCCNc1ncccc1C(=O)O	6732067	LENSCFWMQFKIIQ-UHFFFAOYSA-N	181.195	0.150	0	50	ACAA	in-vitro
CNCCc1c(C)nn(C)c1C	8733280	UWAUQJYALKHJGH-UHFFFAOYSA-N	167.256	0.799	0	50	ACAA	
C[C@H](OCc1ccccc1)[C@H](N)CO	12953504	GFXVOWGFPSJLNW-GXSJLCMTSA-N	195.262	0.911	0	50	ACAA	
Nc1cccnc1N	19074690	ZZYXNRREDYWPLN-UHFFFAOYSA-N	109.132	0.246	0	50	ACAA	in-vitro
CNCC(=O)N1CCCCCC1	19516150	HIFJCOJICKKYHJ-UHFFFAOYSA-N	170.256	0.608	0	50	ACAA	
Nc1cnc(Cl)cn1	35635542	HWCKAMAVEWVBDO-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCNCC1	38804047	BCVGGQNBSCMMPV-LURJTMIESA-N	143.186	0.461	0	50	ACAA	in-vitro
CCN(C1CCNCC1)[C@@H]1CCOC1	70543084	VLDVJXNQXXDFON-LLVKDONJSA-N	198.310	0.849	0	50	ACAA	
Cc1cc(N)cn(C)c1=O	82163146	FRVNECZIBLUFEV-UHFFFAOYSA-N	138.170	0.276	0	50	ACAA	in-vitro
CC(C)CC(=O)n1oc(N)cc1=O	96032090	DFQSFUMPZLKGLD-UHFFFAOYSA-N	184.195	0.710	0	50	ACAA	
Cn1ccc(C2CCNCC2)cc1=O	114043393	DECDUYDDNIDBFB-UHFFFAOYSA-N	192.262	0.852	0	50	ACAA	
OCCCCCOCCO	146235176	YFRJXBIAGPRYQF-UHFFFAOYSA-N	148.202	0.158	0	50	ACAA	
C[Si](C)=O	169746144	SEUDSDUUJXTXSV-UHFFFAOYSA-N	74.155	0.668	0	50	ACAA	
CS(=O)(=O)CC(=O)C(F)(F)F	200720755	ZYLDHMYDUBSXBP-UHFFFAOYSA-N	190.142	0.162	0	50	ACAA	in-vitro
CC(C)O[C@H]1C[C@@H](N)C1	238203709	QSYRQGYQALOVOO-LJGSYFOKSA-N	129.203	0.901	0	50	ACAA	
CCOC(=O)[C@H](F)[C@H]1CCNC1	260944082	ZVUDYIXTIYAWSV-NKWVEPMBSA-N	175.203	0.497	0	50	ACAA	
O=C(O)[C@H]1CCC2(CCOCC2)O1	306416986	XMYJGRGWSMXDNH-SSDOTTSWSA-N	186.207	0.799	0	50	ACAA	
C=CC(=O)N[C@H](C)c1nc(C)n[nH]1	306669699	XBOSNZFQXAXRBH-RXMQYKEDSA-N	180.211	0.476	0	50	ACAA	
CNC(=O)CN(C)C(=O)[C@H]1CC1(C)C	334893949	UBTUZBNQTGWJPS-SSDOTTSWSA-N	198.266	0.237	0	50	ACAA	
CCCCOCc1nc(CN)no1	379570148	CHYMLCQLYLPWQL-UHFFFAOYSA-N	185.227	0.845	0	50	ACAA	
N[C@@H](C1CC1)[C@@]1(O)CCCSC1	958528294	LXOWMFVKTZFXEH-DTWKUNHWSA-N	187.308	0.982	0	50	ACAA	
COC(=O)CC[C@]1(N)CCOC1	1535640548	PCCNTBZFSSZAEE-QMMMGPOBSA-N	173.212	0.057	0	50	ACAA	
CC(C)(C)[C@@H]1C[C@H](O)C(=O)N1	1536219848	RUBSFGUZXBYMRH-WDSKDSINSA-N	157.213	0.282	0	50	ACAA	
CCN(CC)CCCO	1648184	WKCYFSZDBICRKL-UHFFFAOYSA-N	131.219	0.711	0	50	ACAA	in-vitro
O=c1[nH]ccs1	2389517	CZWWCTHQXBMHDA-UHFFFAOYSA-N	101.130	0.436	0	50	ACAA	in-vitro
COCC(=O)CC(C)=O	4353401	RZCMFVQMQKCVEN-UHFFFAOYSA-N	130.143	0.181	0	50	ACAA	in-vitro
O[C@@H]1CCN[C@@H]2CCCC[C@@H]12	4955436	MLQARXBFLAEGNM-IWSPIJDZSA-N	155.241	0.899	0	50	ACAA	in-vitro
C[C@@H](Oc1ccccc1)C(N)=O	5531373	ANCDHBXLDURTHN-SSDOTTSWSA-N	165.192	0.939	0	50	ACAA	
Cc1cnn(C)c1C=O	20443651	LGRBNVXIPYCEFL-UHFFFAOYSA-N	124.143	0.541	0	50	ACAA	in-vitro
CCC1(CN)COC1	34998345	ULPPDJLROCFNJA-UHFFFAOYSA-N	115.176	0.372	0	50	ACAA	in-vitro
Nc1nccc(Br)n1	37597615	MINURGGJJKMQQQ-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
Cn1cccc1C(=O)NC1CC1	39081949	LWTAXLQSPPABBU-UHFFFAOYSA-N	164.208	0.917	0	50	ACAA	in-vitro
Nc1ncc2c(n1)CCOC2	49478753	HELHIZDMAGHEJO-UHFFFAOYSA-N	151.169	0.132	0	50	ACAA	in-vitro
C[C@@H](N)c1ncc(C(=O)O)s1	82400172	ZXTOHPCVEPZUIA-GSVOUGTGSA-N	172.209	0.861	0	50	ACAA	in-vitro
OCc1ncc(F)cc1F	88189368	XYNXXKCNVYDIET-UHFFFAOYSA-N	145.108	0.852	0	50	ACAA	in-vitro
COCn1cnc(Br)n1	95496201	RPYUUYSGDWKQPH-UHFFFAOYSA-N	192.016	0.645	0	50	ACAA	in-vitro
CN1CCC2(CC[C@H](CO)O2)CC1	110914939	QNSWHCGXUNXAET-SECBINFHSA-N	185.267	0.622	0	50	ACAA	in-vitro
c1c[nH]c([C@H]2CCOC2)n1	113902424	WSANWYWVQCIGPE-LURJTMIESA-N	138.170	0.914	0	50	ACAA	in-vitro
CC(C)n1cc([C@@H](C)O)nn1	162585513	PBOCCKDVSPHWML-ZCFIWIBFSA-N	155.201	0.912	0	50	ACAA	
C[C@@]1(F)CNCCOC1	211676057	OLRSBCAZNRXORK-ZCFIWIBFSA-N	133.166	0.334	0	50	ACAA	in-vitro
CCO[C@H](C)c1nc(CN)no1	379362055	GLASCQIZBLDUHP-RXMQYKEDSA-N	171.200	0.626	0	50	ACAA	
N=[S@@]1(=O)CCC2(C1)OCCO2	1772716904	FZODRUJTXQEUOC-LLVKDONJSA-N	177.225	0.180	0	50	ACAA	
COCCCCO	1765882	KOVAQMSVARJMPH-UHFFFAOYSA-N	104.149	0.405	0	50	ACAA	
O=C(O)[C@@H]1CCCNC1	2141051	XJLSEXAGTJCILF-RXMQYKEDSA-N	129.159	0.071	0	50	ACAA	in-vivo
OCCNCc1ccncc1	2522940	KPFBTUXUBQAHJR-UHFFFAOYSA-N	152.197	0.164	0	50	ACAA	in-vitro
C=COCCCN	2556946	JPVNTYZOJCDQBK-UHFFFAOYSA-N	101.149	0.495	0	50	ACAA	in-vitro
COc1nc(C)ccc1N	8698258	PCFDAJOZHXUBES-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
Cc1nn2cc(C)[n+](C)c2s1	12558740	PIZAGKJHABOAJK-UHFFFAOYSA-N	168.245	0.837	0	50	ACAA	
NC[C@H]1CCCN(c2ncccn2)C1	14808563	DVRGIRPTOHSFCO-SECBINFHSA-N	192.266	0.652	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1CCO	26546584	HXTNUHPVNBFSDN-UHFFFAOYSA-N	140.186	0.561	0	50	ACAA	in-vitro
CN(C)CCCCSC(=N)N	29747245	UFYJLJINUGVUHO-UHFFFAOYSA-N	175.301	0.955	0	50	ACAA	in-vivo
CCN1CCCC[C@@H]1CN	32445513	LEKNBLYGRWKNSE-MRVPVSSYSA-N	142.246	0.820	0	50	ACAA	in-vitro
NC[C@@H]1CCCN(C2CCOCC2)C1	44528005	BWICHFBSFLKTIW-JTQLQIEISA-N	198.310	0.836	0	50	ACAA	
N[C@H]1CC[C@@H](N)CC1	100009660	VKIRRGRTJUUZHS-IZLXSQMJSA-N	114.192	0.215	0	50	ACAA	in-vitro
C[C@@H]1C[C@@]1(CN)C(=O)O	146914420	VMHKEWYIGMOERT-XINAWCOVSA-N	129.159	0.056	0	50	ACAA	
CC(C)O[C@@]1(CN)CCOC1	161753560	AXNQBOKXLKRJLX-MRVPVSSYSA-N	159.229	0.529	0	50	ACAA	
O=COC[C@@H]1[C@H]2[C@@H]3C[C@H]1[C@@H](OC=O)[C@@H]32	257355812	CTYNJJUUOTVMEB-TUUAOYNMSA-N	196.202	0.213	0	50	ACAA	
NC(=O)c1cnc2cn[nH]c2c1	299889547	KWJAAYNKDCPCQJ-UHFFFAOYSA-N	162.152	0.057	0	50	ACAA	
CCSCc1nc(N)nc(N)n1	306450313	YZCYHHHCXFBJKM-UHFFFAOYSA-N	185.256	0.289	0	50	ACAA	
C[C@@H]1CC[C@H]2CNC(=N)N2C1	2325801281	AOKIWCXGYYRIFR-RQJHMYQMSA-N	153.229	0.625	0	50	ACAA	
C[C@@H]1C=C[C@@H](C)N1	2140988	TXQDHQBSNAJSHQ-PHDIDXHHSA-N	97.161	0.923	0	50	ACAA	in-vitro
CCCCNS(=O)(=O)O	2167054	FECFIIXKXJBOSU-UHFFFAOYSA-N	153.203	0.179	0	50	ACAA	
N[C@H]1CCCC[C@@H]1O	3851717	PQMCFTMVQORYJC-WDSKDSINSA-N	115.176	0.249	0	50	ACAA	in-vitro
CC(=O)N1CCC[C@H](C(=O)O)C1	4218539	ODPIDTOGVIDBLN-ZETCQYMHSA-N	171.196	0.330	0	50	ACAA	in-vitro
COc1ncc(C=O)cn1	4553871	MERUNNHMVZFFRE-UHFFFAOYSA-N	138.126	0.298	0	50	ACAA	in-vitro
CC[C@@H](C)C(=O)NC	5593202	ISFCRWPZUSUIJP-RXMQYKEDSA-N	115.176	0.779	0	50	ACAA	
COC(=O)c1scnc1N	8764165	XQVJYGMYJCSUNF-UHFFFAOYSA-N	158.182	0.512	0	50	ACAA	in-vitro
Nc1ccccn1	13952160	ICSNLGPSRYBMBD-UHFFFAOYSA-N	94.117	0.664	0	50	ACAA	in-vivo
COC(=O)C1(CN)CCC1	14007537	BOOWYKHRIQPXJV-UHFFFAOYSA-N	143.186	0.288	0	50	ACAA	
COc1cc(C(=O)O)c(F)cn1	15684447	CKSDXJOTYUMLJF-UHFFFAOYSA-N	171.127	0.928	0	50	ACAA	in-vitro
Oc1[nH]c(=S)nc2nc[nH]c12	18127213	XNHFAGRBSMMFKL-UHFFFAOYSA-N	168.181	0.721	0	50	ACAA	in-vitro
CCNC(=O)[C@@H](N)c1ccccc1	19507509	ZKUPSAFYAKFTLX-VIFPVBQESA-N	178.235	0.823	0	50	ACAA	
CC[S@](=O)O	31688028	RQIFXTOWUNAUJC-UHFFFAOYSA-N	94.135	0.228	0	50	ACAA	in-vitro
CC(C)=CCn1ccc(N)nc1=O	38996097	VBSLVSVDHFMYIR-UHFFFAOYSA-N	179.223	0.792	0	50	ACAA	
CO[C@H](C)CCN	41042690	IQKTYAYBZRHHJI-RXMQYKEDSA-N	103.165	0.370	0	50	ACAA	
C[C@H](N)[C@@H]1CCCO1	43422323	WRDLTPMUGXTIAM-WDSKDSINSA-N	115.176	0.513	0	50	ACAA	in-vitro
CNC(=O)C1(C)CCNCC1	62839444	GCJFSIIVISFIOE-UHFFFAOYSA-N	156.229	0.122	0	50	ACAA	
Cn1nccc1C1=CCNC1	126167083	XMDIGDWCGRPXCC-UHFFFAOYSA-N	149.197	0.407	0	50	ACAA	
Cc1csc2n[nH]c(=O)n12	196060491	ATZZCKSRMODIOM-UHFFFAOYSA-N	155.182	0.393	0	50	ACAA	
OCC1CCN(C(=S)S)CC1	238702682	VDMJQOINXRMZIR-UHFFFAOYSA-N	191.321	0.905	0	50	ACAA	
O[C@@H]1CC[C@H]2C[C@H]1CN2	252515819	NVKHMNYOEYNRHY-LYFYHCNISA-N	127.187	0.119	0	50	ACAA	
O=Cc1cn(O)c2ccccc2[n+]1=O	334139014	HOLXBVQJXNGTML-UHFFFAOYSA-N	191.166	0.606	0	50	ACAA	
Nc1cnn2c1OCC(F)(F)C2	521396060	OYZGAPUSRFPHPM-UHFFFAOYSA-N	175.138	0.493	0	50	ACAA	
Cc1cc(C2(N)CCOCC2)on1	583650851	BQERWOVGPAOPGX-UHFFFAOYSA-N	182.223	0.947	0	50	ACAA	
CN[C@@H]1CC[S@@](=N)(=O)C1	685944162	UEENHLAKPNXRPW-MLUIRONXSA-N	148.231	0.025	0	50	ACAA	
CCCCNC(C)=O	1641287	GYLDXXLJMRTVSS-UHFFFAOYSA-N	115.176	0.923	0	50	ACAA	endogenous,in-man
CC(=O)c1cnc2nc(C)nn2c1C	2241335	WWUXRAWFAFPGPY-UHFFFAOYSA-N	190.206	0.944	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC[C@@H]1C(=O)O	2574398	KYGFHAUBFNTXFK-NTSWFWBYSA-N	172.180	0.660	0	50	ACAA	in-vitro
O=S(=O)(O)c1cnccc1O	2576974	AZRCSTMIVMQIPR-UHFFFAOYSA-N	175.165	0.034	0	50	ACAA	
CCCNC(=O)CC(C)=O	3163265	VXNINNWMDGTACV-UHFFFAOYSA-N	143.186	0.492	0	50	ACAA	
N[C@@H](C(=O)O)c1ccc2c(c1)OCO2	3676821	VFERSVITJKMHLM-MRVPVSSYSA-N	195.174	0.500	0	50	ACAA	in-vitro
O=CN(CC(=O)O)c1ccccc1F	4542289	WPSAAAZATPLNGP-UHFFFAOYSA-N	197.165	0.873	0	50	ACAA	
Cc1cc(=O)[nH]c(C)c1C(=O)O	6420598	KEUKIIMPYLKESR-UHFFFAOYSA-N	167.164	0.690	0	50	ACAA	in-vitro
COCCc1noc([C@@H]2CCCN2)n1	19089611	AIOJUNMIGBTXBF-ZETCQYMHSA-N	197.238	0.683	0	50	ACAA	
C1CO[C@@H](CN2CCNCC2)C1	19230050	GKBPGHNDWVURBD-SECBINFHSA-N	170.256	0.071	0	50	ACAA	in-vitro
O=C(O)c1nc(-c2ccncc2)no1	20269050	MFOBFBOBSFIJSG-UHFFFAOYSA-N	191.146	0.830	0	50	ACAA	in-vitro
CN(C(=O)OC(C)(C)C)C1CNC1	21302788	LHUFQYUQIUJJIB-UHFFFAOYSA-N	186.255	0.825	0	50	ACAA	in-vitro
C[C@H]1NC(C)(C)CO1	32250392	NLUVWKFUEKKXTB-YFKPBYRVSA-N	115.176	0.731	0	50	ACAA	
COC(=O)[C@@H](N)CCSC	34781239	UIHPNZDZCOEZEN-YFKPBYRVSA-N	163.242	0.240	0	50	ACAA	biogenic,in-vitro
NCC1CC(F)(F)C1	38540891	BUVXADKKXYLSTP-UHFFFAOYSA-N	121.130	0.990	0	50	ACAA	in-vitro
C[C@@H](O)c1cn(C)cn1	39241058	QGZWNTJKBUPORC-RXMQYKEDSA-N	126.159	0.473	0	50	ACAA	in-vitro
CC1(C)C[C@@H](CN)CO1	96032222	UGPCKAQIDRPZDB-LURJTMIESA-N	129.203	0.760	0	50	ACAA	
O=C(O)C12CNCC(C1)C2	97758328	LGFNFJFXFLVBEW-UHFFFAOYSA-N	141.170	0.071	0	50	ACAA	in-vitro
COC[C@H]1CCCCNC1=O	159835887	XNFASNFABZSOBO-SSDOTTSWSA-N	157.213	0.549	0	50	ACAA	in-vitro
O=C(O)c1cnn(C2CC2)c1	166843865	AUPHADTZIOYAMZ-UHFFFAOYSA-N	152.153	0.916	0	50	ACAA	in-vitro
C[C@@H]1CC[C@H](O)[C@@H](N)C1	166921606	YUUPBWOVKNLYIW-VQVTYTSYSA-N	129.203	0.495	0	50	ACAA	in-vitro
COC(=O)C1C(=O)CCCC1=O	224018745	DXXIZDKWEQUSNE-UHFFFAOYSA-N	170.164	0.098	0	50	ACAA	
N[C@@H]1CO[C@H]2CCCC[C@H]12	225520871	FYMJEFWEIOLRER-PRJMDXOYSA-N	141.214	0.903	0	50	ACAA	
N[C@@]1(CO)COc2ccccc2C1	306918600	CQJFIAJXBYDQCF-JTQLQIEISA-N	179.219	0.311	0	50	ACAA	
C=CC(=O)N1C[C@H](C)O[C@@H](COC)C1	952884770	NUVLQCBYBKUOMP-DTWKUNHWSA-N	199.250	0.435	0	50	ACAA	
NS(=O)(=O)C[C@@H]1CCC[C@@H](F)C1	1535543388	GBSFVUCIYPJREN-RNFRBKRXSA-N	195.259	0.803	0	50	ACAA	
C=Cn1ncc(C(=O)O)c1N	1775956064	NAZLCOVIURBTGD-UHFFFAOYSA-N	153.141	0.264	0	50	ACAA	
Cc1cc(C[C@@H]2CNC[C@@H]2O)on1	1800410710	ZLTDFCTXKDMULO-APPZFPTMSA-N	182.223	0.106	0	50	ACAA	
CN1CC[C@H](C(=O)O)C1	2028498	LJGFIWDOHOWUOY-YFKPBYRVSA-N	129.159	0.023	0	50	ACAA	in-vitro
O=Cc1cccc(OCCO)c1	2556830	LIUCHRXQRHVSJI-UHFFFAOYSA-N	166.176	0.870	0	50	ACAA	
OC/C=C/Br	3070145	JVADCGLQZLOZJL-OWOJBTEDSA-N	136.976	0.887	0	50	ACAA	
O=C(O)c1[nH]ncc1Br	4725852	QISOBCMNUJQOJU-UHFFFAOYSA-N	190.984	0.870	0	50	ACAA	in-vitro
Nc1nc(-c2ccccc2N)n[nH]1	6658084	JGJLWSWBDUXSHI-UHFFFAOYSA-N	175.195	0.636	0	50	ACAA	
CN1CCC[C@H](C(=O)O)CC1	16698070	BTVCLYDSXOEYLT-ZETCQYMHSA-N	157.213	0.803	0	50	ACAA	in-vitro
C[C@@H]1C[C@H]1CN	19415204	BRWRRWXQMCPPRZ-UHNVWZDZSA-N	85.150	0.601	0	50	ACAA	in-vitro
CC(C)(N)C(C)(C)N	32562600	CGCVLTOGUMLHNP-UHFFFAOYSA-N	116.208	0.461	0	50	ACAA	in-vitro
CNC(=O)C1CCC(CN)CC1	33966103	AVWTXYWHGFHGQD-UHFFFAOYSA-N	170.256	0.498	0	50	ACAA	in-vitro
COC1(OC)COC1	34785264	OXBBCZDEGXLJCJ-UHFFFAOYSA-N	118.132	0.006	0	50	ACAA	
NC(=O)c1cc(C(F)(F)F)n[nH]1	34925187	ZGCQBYSIGOKBNS-UHFFFAOYSA-N	179.101	0.527	0	50	ACAA	in-vitro
O=c1[nH]ccn2ccnc12	39078144	MCPSVGWMYIXRQE-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	in-vitro
N[C@H](CO)c1cccs1	41167000	KLKQAOHZFHBEIQ-RXMQYKEDSA-N	143.211	0.740	0	50	ACAA	
CC(C)(C)OC(=O)[C@@H]1CCNC1	44143614	XWAHLXHVEMYNMY-SSDOTTSWSA-N	171.240	0.938	0	50	ACAA	in-vitro
NCc1n[nH]c(-c2ccco2)n1	57218727	UOATXZVHTLNFAB-UHFFFAOYSA-N	164.168	0.523	0	50	ACAA	in-vitro
O=C1CCOC[C@@H]1F	66055288	QORMSHMHGGKSSD-BYPYZUCNSA-N	118.107	0.314	0	50	ACAA	in-vitro
COC(=O)c1cc(N)c(N)cn1	82852587	PLICIZFHDSQJEI-UHFFFAOYSA-N	167.168	0.033	0	50	ACAA	in-vitro
O=C1CCC(F)(F)CN1	95707317	GAGZNRUIVHZKQV-UHFFFAOYSA-N	135.113	0.532	0	50	ACAA	in-vitro
C[C@]1(C(N)=O)CCC(=O)N1C1CC1	218776246	YPCOMYCMZGNKMK-SECBINFHSA-N	182.223	0.015	0	50	ACAA	
C[C@@H]1CN(C)CC[C@H]1O	238805009	AHALXAANVVOASS-RNFRBKRXSA-N	129.203	0.319	0	50	ACAA	
COc1cc(C(=O)O)sn1	306543688	SVBOIEXGALEPEE-UHFFFAOYSA-N	159.166	0.850	0	50	ACAA	
C=CC(=O)NC1(c2ncon2)CCC1	1776003936	DKGINCCZSPDNGO-UHFFFAOYSA-N	193.206	0.751	0	50	ACAA	
CC(=O)c1[nH]c(C)c(C(N)=O)c1C	1857684465	OVMIUDGXCHXBDP-UHFFFAOYSA-N	180.207	0.933	0	50	ACAA	
CC(C)COCC(=O)O	168059	RJZXMJIGAJFDRS-UHFFFAOYSA-N	132.159	0.744	0	50	ACAA	in-vitro
O=S1(=O)NCc2ccccc21	1433208	GVYVHZKTSVDMNT-UHFFFAOYSA-N	169.205	0.479	0	50	ACAA	in-vitro
CC(C)C(=O)C(=O)O	1532553	QHKABHOOEWYVLI-UHFFFAOYSA-N	116.116	0.296	0	50	ACAA	endogenous,in-man
CCOC(=O)C[C@H](O)C(F)(F)F	2168465	ZWEDFBKLJILTMC-BYPYZUCNSA-N	186.129	0.863	0	50	ACAA	in-vitro
Nc1cccnc1F	2506896	QVDACIZNNNFTBO-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	in-vitro
Cn1ncc2cccnc21	3852697	AZWPZEGGNCFEKN-UHFFFAOYSA-N	133.154	0.968	0	50	ACAA	
CCCCCC(=O)N1CCNCC1	5978058	ZVWWNYWKAQNQTM-UHFFFAOYSA-N	184.283	0.999	0	50	ACAA	in-vitro
C[C@H](N)Cc1cccnc1	7276831	PUEWSNLDTZQXLN-ZETCQYMHSA-N	136.198	0.971	0	50	ACAA	in-vitro
CC[C@@H](C(=O)O)N1CCOCC1	14001803	WMDSBNWXSJDRMD-ZETCQYMHSA-N	173.212	0.182	0	50	ACAA	in-vitro
CC1=NO[C@@H](CN)C1	20439509	WGEHEKHOMIDZQR-RXMQYKEDSA-N	114.148	0.110	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCC[C@H]1O	32219641	VCHGSWURBGPKQZ-RFZPGFLSSA-N	130.143	0.232	0	50	ACAA	in-vitro
COCc1cc(=O)[nH]c(NC2CC2)n1	58823957	HQEREBJUMBHUTL-UHFFFAOYSA-N	195.222	0.491	0	50	ACAA	
Cc1n[nH]c2c1C[C@H](C(=O)O)CC2	90411053	GAEXPQISYGPHGQ-ZCFIWIBFSA-N	180.207	0.908	0	50	ACAA	
CCNC(=O)[C@@H](N)Cc1ccccc1	95210791	GSWXUVSUISRNSZ-JTQLQIEISA-N	192.262	0.693	0	50	ACAA	in-vitro
C1CC(OC2COC2)CCN1	162016134	BFBIBLSEDLJLRE-UHFFFAOYSA-N	157.213	0.154	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	199628385	FUBZERMWPMTSEB-RULNZFCNSA-N	196.202	0.984	0	50	ACAA	
C[C@H]1NCC[C@@H]1N(C)C	199676291	RFCFJJAUESUTQG-RQJHMYQMSA-N	128.219	0.298	0	50	ACAA	in-vitro
O[C@H]1C[C@@H]2[C@@H]3C[C@H](C[C@H]3O)[C@H]2C1	253615867	CHKGQWQNECUXJI-DHRMIASJSA-N	168.236	0.774	0	50	ACAA	
C[C@]1(O)C[C@H]2C=C[C@H]1CC2=O	257356531	IUZSAIYLGRLJCW-FJXKBIBVSA-N	152.193	0.903	0	50	ACAA	
Cn1nc(C(N)=O)c2cc(F)ccc21	261507166	GDGNASXSZYDGJM-UHFFFAOYSA-N	193.181	0.811	0	50	ACAA	
COc1ccc([C@H](CN)CO)cc1O	498041263	HPSUXIIQUSIQOO-MRVPVSSYSA-N	197.234	0.435	0	50	ACAA	
COC(=O)c1cc(O)cc(O)c1	156974	RNVFYQUEEMZKLR-UHFFFAOYSA-N	168.148	0.884	0	50	ACAA	biogenic,in-vitro
CN(C)CCCC(=O)O	157327	OXOWTLDONRGYOT-UHFFFAOYSA-N	131.175	0.413	0	50	ACAA	in-vitro
O=C(O)c1cnsn1	1270256	GFTBMBHVZZFGCK-UHFFFAOYSA-N	130.128	0.236	0	50	ACAA	
CCCC[C@H](N)CO	2043652	DPEOTCPCYHSVTC-LURJTMIESA-N	117.192	0.496	0	50	ACAA	in-vitro
Oc1ccn2nccc2n1	2523100	LSLIYLLMLAQRIS-UHFFFAOYSA-N	135.126	0.435	0	50	ACAA	in-vitro
CC(=O)Nc1cc(C(=O)O)ccn1	2559887	VNQIEKXUBYBTPS-UHFFFAOYSA-N	180.163	0.738	0	50	ACAA	
CC(=O)c1cc[n+](C)cc1	3106197	FDKGIXCUGKPNRB-UHFFFAOYSA-N	136.174	0.714	0	50	ACAA	
O=C(NCCO)c1ccccc1	3111393	ZKSYUNLBFSOENV-UHFFFAOYSA-N	165.192	0.409	0	50	ACAA	in-vitro
CCc1nnc(SC)n1N	4237685	RFTLEJSTCOBBDX-UHFFFAOYSA-N	158.230	0.276	0	50	ACAA	in-vitro
CC1=N[C@@H](C)CO1	5534184	BEQDKWKSUMQVMX-BYPYZUCNSA-N	99.133	0.824	0	50	ACAA	
COCC(=O)Nc1cccc(N)c1	8703414	QICBWWXNGYJZAX-UHFFFAOYSA-N	180.207	0.854	0	50	ACAA	in-vitro
Cc1ncc(CN)s1	11760517	XYRSJQNUWZHRBX-UHFFFAOYSA-N	128.200	0.910	0	50	ACAA	
C[C@H](C1CCNCC1)N(C)C	12383341	NSWAPBRRDGSFGS-MRVPVSSYSA-N	156.273	0.936	0	50	ACAA	
CCn1ccc(CC(=O)O)n1	12398040	YJKALDLHVKUPBQ-UHFFFAOYSA-N	154.169	0.530	0	50	ACAA	in-vitro
NNc1ncccc1F	16158483	HXRVAPHVNZCFJM-UHFFFAOYSA-N	127.122	0.506	0	50	ACAA	in-vitro
CCN(C)C[C@@H](C)C(=O)O	19092250	OOHPGPJGSYBRKP-ZCFIWIBFSA-N	145.202	0.659	0	50	ACAA	
Cc1cc(CC(=O)O)n(C)n1	34529409	VRKWDAAXELZWCK-UHFFFAOYSA-N	154.169	0.356	0	50	ACAA	in-vitro
CCOC(=O)c1cc2n(n1)CCCO2	36472940	MFJQBPOGFVVDAN-UHFFFAOYSA-N	196.206	0.842	0	50	ACAA	in-vitro
COc1ncc(F)c(N)n1	37594085	BYALTIIVASWNSY-UHFFFAOYSA-N	143.121	0.207	0	50	ACAA	in-vitro
CN1CCC[C@@H](CC(=O)O)C1	38973062	DRVBRICCCNVPBA-ZETCQYMHSA-N	157.213	0.803	0	50	ACAA	in-vitro
COc1ncc(F)cc1O	63772321	AYPZKWVKQLZIHI-UHFFFAOYSA-N	143.117	0.935	0	50	ACAA	in-vitro
CO[C@@H]1CN=C2C=CC(Cl)=NN21	66323537	JLDSQYGHEHUTHD-SSDOTTSWSA-N	185.614	0.795	0	50	ACAA	
CN1CC(F)(F)C[C@@H]1CO	95743219	XTBIVKQOFIPRQX-RXMQYKEDSA-N	151.156	0.318	0	50	ACAA	
CC(=O)Nc1ncccc1O	95929108	RNNMBUAVVIZMMX-UHFFFAOYSA-N	152.153	0.746	0	50	ACAA	in-vitro
C[C@H]1CC[C@H](CO)NC1	104604165	VYCVKOAZOFPRAY-NKWVEPMBSA-N	129.203	0.367	0	50	ACAA	
Cc1cc(N)cc(S(C)(=O)=O)c1	118900925	VLMIXAJDCYUUDB-UHFFFAOYSA-N	185.248	0.981	0	50	ACAA	
CN1C=C(C(N)=O)C=C/C1=C\N=O	135677968	VZRNDBIOLOQBGL-QPJJXVBHSA-N	179.179	0.465	0	50	ACAA	
O=C(O)c1cccc(Cl)[n+]1[O-]	148183314	BGVKARJOUAWGSR-UHFFFAOYSA-N	173.555	0.672	0	50	ACAA	
COC(=O)[C@H]1C[C@@H](CO)C1	247832857	LQUXXSRNBCFGDV-OLQVQODUSA-N	144.170	0.178	0	50	ACAA	
N[C@@H](C1CCOCC1)C1(CO)CCC1	259564807	VHDSGWBCAVRIRN-JTQLQIEISA-N	199.294	0.903	0	50	ACAA	
COC[C@H](N)C1(O)CCCCC1	958528566	VAQQAHYKYAMKBT-QMMMGPOBSA-N	173.256	0.655	0	50	ACAA	
C[C@H](O)C(=O)N1CCCSC1	1120548121	SVCHWINBEFRITF-LURJTMIESA-N	175.253	0.290	0	50	ACAA	
NC[C@H]1C[C@H](C(=O)O)C12CCC2	1857781204	WANCAGGUECTWFX-RNFRBKRXSA-N	169.224	0.836	0	50	ACAA	
O=C1CCN(c2ncccn2)CC1	1391541	ORFPLVFPQNNBST-UHFFFAOYSA-N	177.207	0.646	0	50	ACAA	in-vitro
COC(=O)[C@H](O)CC(C)C	1849641	JOSNYUDSMPILKL-ZCFIWIBFSA-N	146.186	0.566	0	50	ACAA	endogenous,in-man
N[C@@H]1CCc2ccccc2NC1=O	4202642	AUAKXRGQXZRTQC-MRVPVSSYSA-N	176.219	0.899	0	50	ACAA	in-vitro
C[C@H]1CCC(=O)N1C	5020023	FILVIKOEJGORQS-YFKPBYRVSA-N	113.160	0.627	0	50	ACAA	
CCOC(=O)[C@@H]1CCCN(C)C1=O	19770088	RCFIDKPBGWQLTE-SSDOTTSWSA-N	185.223	0.418	0	50	ACAA	in-vitro
COc1cccc(O)n1	21985531	DEXSUIQBIMPSNG-UHFFFAOYSA-N	125.127	0.796	0	50	ACAA	in-vitro
CCOC(=O)c1cn(C)c(=O)cc1O	21993458	JWRGQTXEIAYASV-UHFFFAOYSA-N	197.190	0.268	0	50	ACAA	
CC(=O)N1[C@H]2CC=CC[C@H]21	23931375	CYONCLIXZUMQGH-JVHMLUBASA-N	137.182	0.936	0	50	ACAA	
C[C@H](O)C(=O)NC(C)(C)C	36757548	DLZIWUSVVGVHNK-YFKPBYRVSA-N	145.202	0.282	0	50	ACAA	
COc1cnc(C(=O)O)nc1	39057710	WJCNQFLMFOMNJR-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
COC(=O)c1oc(N)nc1C	39087960	WLMIXLXCTUACQB-UHFFFAOYSA-N	156.141	0.352	0	50	ACAA	
Nc1cnc2c(c1)OCCO2	66054343	JQLQPQVNTADVBJ-UHFFFAOYSA-N	152.153	0.435	0	50	ACAA	in-vitro
O=C1CCN(C2CC2)C(=O)C1	86475956	JOZVZBJSNHSOST-UHFFFAOYSA-N	153.181	0.340	0	50	ACAA	in-vitro
NCC1(CO)CC(F)(F)C1	95743299	IGUARLULXUYQKD-UHFFFAOYSA-N	151.156	0.353	0	50	ACAA	in-vitro
N[C@H]1C(=O)Nc2ccc(F)cc21	100287417	CCHUQLXBDSMRIX-SSDOTTSWSA-N	166.155	0.778	0	50	ACAA	in-vitro
OCCCNc1ccc2nccn2n1	115131457	RKNZBCGHDHDITL-UHFFFAOYSA-N	192.222	0.524	0	50	ACAA	in-vitro
CN1CCN=C(c2ccccc2)C1=O	135759406	XZZQSCNTDQDRRG-UHFFFAOYSA-N	188.230	0.948	0	50	ACAA	
OB1OCc2c(Cl)cccc21	238659416	IHDXDFBZHOOZJY-UHFFFAOYSA-N	168.388	0.558	0	50	ACAA	
O=C1CCc2cc(C(=O)O)cnc2N1	1857778094	BVFMXRRFOMGJJW-UHFFFAOYSA-N	192.174	0.665	0	50	ACAA	
Cc1c(CCO)sc[n+]1C	156025	VHDCMFVSARZDNW-UHFFFAOYSA-N	158.246	0.416	0	50	ACAA	
O=C(O)CONC(=O)c1ccccc1	1701701	WDRGQGLIUAMOOC-UHFFFAOYSA-N	195.174	0.433	0	50	ACAA	in-vitro
CS(=O)(=O)Nc1ccccc1O	1765634	KVHRISPSSMDQOB-UHFFFAOYSA-N	187.220	0.764	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC1(F)F	2527752	KMLMOVWSQPHQME-UWTATZPHSA-N	122.070	0.726	0	50	ACAA	in-vitro
CC(=O)NCSCCC(=O)O	2560339	MTYMWQMQMYUQBD-UHFFFAOYSA-N	177.225	0.288	0	50	ACAA	in-vitro
O=c1[nH]cnc2ccsc12	13598177	PZMKGWRBZNOIPQ-UHFFFAOYSA-N	152.178	0.985	0	50	ACAA	in-vitro
N=C(N)C1CCOCC1	14989009	RLVPQNBFDNJRQS-UHFFFAOYSA-N	128.175	0.349	0	50	ACAA	in-vitro
O=C1CCC(CO)CC1	16124770	KHMBXNKCMNGLKG-UHFFFAOYSA-N	128.171	0.738	0	50	ACAA	in-vitro
CCc1nnc2ccc(C(=O)O)cn12	16847034	CRQJJFNDMIJPJR-UHFFFAOYSA-N	191.190	0.990	0	50	ACAA	
CCN1CCC[C@@H](C(=O)O)C1	16941829	AUAARCSKNLPQTM-SSDOTTSWSA-N	157.213	0.803	0	50	ACAA	in-vitro
CC(C)(CO)N1CCOCC1	19092394	FCCWRGFCAKZCBF-UHFFFAOYSA-N	159.229	0.090	0	50	ACAA	in-vitro
COc1ccc(CNC=O)cc1	34406689	DATDKKQVOOSHGC-UHFFFAOYSA-N	165.192	0.941	0	50	ACAA	
CN1CCC2(CC1)CNC2	34596246	QOIARYNCRPZCTG-UHFFFAOYSA-N	140.230	0.302	0	50	ACAA	
Nc1nccc(F)n1	39052673	UBNQGQIFYAIMAO-UHFFFAOYSA-N	113.095	0.198	0	50	ACAA	in-vitro
Cc1ccc(=O)n([C@@H](C)[C@@H](C)O)n1	71773368	NIOXLFMQDNBWOK-JGVFFNPUSA-N	182.223	0.494	0	50	ACAA	
CN1[C@H]2CC[C@H](N)[C@H]1CC2	101788195	DVWWFIRHFFEWAP-BIIVOSGPSA-N	140.230	0.570	0	50	ACAA	
CCc1c(C)n(O)c2c([n+]1=O)CCC2	103677892	IOOCSGDXAVAVKX-UHFFFAOYSA-N	195.242	0.999	0	50	ACAA	
NCCn1cc(C2CC2)nn1	163710945	GFUMZGPBCAJZHH-UHFFFAOYSA-N	152.201	0.114	0	50	ACAA	
C[C@@H]1CC[C@@H](CN)OC1	220028801	NRJPFXUAJVLEFG-RQJHMYQMSA-N	129.203	0.760	0	50	ACAA	
O=C1OCCN[C@@H]1c1cccnc1	584880183	GHOZEHMPGSZTCB-MRVPVSSYSA-N	178.191	0.269	0	50	ACAA	
N[C@@H](c1ccc(F)cc1)C1(O)CNC1	958527997	LOGUPUKIBWPNLC-VIFPVBQESA-N	196.225	0.160	0	50	ACAA	
C[C@@H]1CN[C@H](C)C[C@@H]1C(=O)O	958539502	XASWLGWARDHUEE-QYNIQEEDSA-N	157.213	0.705	0	50	ACAA	
COC(=O)[C@@H]1CNC2(CCOCC2)C1	1772717189	FPOAHOCUBZSBSO-QMMMGPOBSA-N	199.250	0.318	0	50	ACAA	
CC1(C)CN(C2CCNCC2)C1=O	1775955182	BXVVEIVGSSLELX-UHFFFAOYSA-N	182.267	0.607	0	50	ACAA	
O=C(O)[C@H]1OCC[C@H]1C1CCNCC1	1875335305	AYNLEMPNCPVCSB-IUCAKERBSA-N	199.250	0.476	0	50	ACAA	
CC(=O)c1nccnc1C	164508	QUNOTZOHYZZWKQ-UHFFFAOYSA-N	136.154	0.988	0	50	ACAA	endogenous,in-man
Cc1cc(C)n(-c2nnc(C)n2N)n1	202962	LZLGAADIAALCBU-UHFFFAOYSA-N	192.226	0.103	0	50	ACAA	
Cc1ccn2ncnc2n1	394335	DOHPJVZVZNYFRH-UHFFFAOYSA-N	134.142	0.433	0	50	ACAA	
CC(C)(O)CC(=O)O	395642	AXFYFNCPONWUHW-UHFFFAOYSA-N	118.132	0.232	0	50	ACAA	endogenous,in-man
CCCCOC(=O)[C@@H](C)O	1693581	MRABAEUHTLLEML-ZCFIWIBFSA-N	146.186	0.711	0	50	ACAA	endogenous,in-man
NCc1ccccc1C(=O)O	1715584	CLTMYNWFSDZKKI-UHFFFAOYSA-N	151.165	0.844	0	50	ACAA	in-vitro
O=C(O)[C@]1(O)CCCc2ncccc21	4202812	OZBDYIVGCRPKHT-JTQLQIEISA-N	193.202	0.690	0	50	ACAA	
NCC[C@@H]1CCCNC1	4202875	JJMGBQYNPQTPPB-ZETCQYMHSA-N	128.219	0.335	0	50	ACAA	in-vitro
CC1=N[C@H](C)CO1	5530285	BEQDKWKSUMQVMX-SCSAIBSYSA-N	99.133	0.824	0	50	ACAA	
CCN(C)CCCO	19092039	TZVYDYIDLQCRHV-UHFFFAOYSA-N	117.192	0.321	0	50	ACAA	in-vitro
CNC(=O)Cc1cccc(N)c1	20155002	MKEMWAFRDCOQKK-UHFFFAOYSA-N	164.208	0.557	0	50	ACAA	in-vitro
CNCc1ncco1	20417881	YETKREVFIJUZAV-UHFFFAOYSA-N	112.132	0.394	0	50	ACAA	in-vitro
CNCc1nccs1	20417904	MNHGOWYUJYMPGV-UHFFFAOYSA-N	128.200	0.863	0	50	ACAA	in-vitro
Nc1cnn2ccccc12	26049608	TYUPYVMUQSMZOW-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
Cc1cn[nH]n1	39343128	GVSNQMFKEPBIOY-UHFFFAOYSA-N	83.094	0.113	0	50	ACAA	in-vitro
CN1CCC2(CC1)CNCCCN2C	59270562	IXJLTJOUBXPZHS-UHFFFAOYSA-N	197.326	0.376	0	50	ACAA	in-vitro
Nc1ccnn2ccnc12	75524735	NAUOUPATZLZONR-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	
O=C1N[C@@H]2CCC[C@H]2O1	91351903	BYBIMGJXEDBVDP-RFZPGFLSSA-N	127.143	0.647	0	50	ACAA	
CCOC(=O)[C@@]1(F)C[C@H]1C(=O)O	98044438	FWTIOEBBWWWCKT-MHTLYPKNSA-N	176.143	0.362	0	50	ACAA	in-vitro
COC(=O)c1cnc(OC)c(O)c1	98086107	RLHNCRFEGUYTPO-UHFFFAOYSA-N	183.163	0.582	0	50	ACAA	
N[C@H]1CC[C@@H](O)CC1	100005118	IMLXLGZJLAOKJN-IZLXSQMJSA-N	115.176	0.249	0	50	ACAA	in-vitro
NCCCN1C[C@H]2C=C[C@H]1C2	101254633	CWOKESWBVNYYBX-IUCAKERBSA-N	152.241	0.596	0	50	ACAA	
COC(=O)[C@H]1CCN[C@H]1C(C)C	209552862	FVMWZFYLHQWVAQ-YUMQZZPRSA-N	171.240	0.794	0	50	ACAA	
OCc1cc(F)ncc1F	211804566	UFVITZSNNOQYBF-UHFFFAOYSA-N	145.108	0.852	0	50	ACAA	in-vitro
COC(=O)[C@H](NC(C)=O)C1CC1	263619762	WBBPHIOLURWCSE-SSDOTTSWSA-N	171.196	0.074	0	50	ACAA	
CO[C@@H]1C[C@@H](N)C12CCC2	307435171	PTFYUPFXMGLEIK-RNFRBKRXSA-N	141.214	0.903	0	50	ACAA	
C[C@](O)(Cn1ccnn1)C(F)(F)F	335281026	MCJFDCPPXNDJKR-YFKPBYRVSA-N	195.144	0.591	0	50	ACAA	
CC[C@@](C)(CC(=O)O)NC(C)=O	388426416	KOBRDNQYMBZSBF-QMMMGPOBSA-N	173.212	0.766	0	50	ACAA	
NC[C@H]1CC2(CCOCC2)CO1	536958986	VFUHVPPVJBZFKM-MRVPVSSYSA-N	171.240	0.531	0	50	ACAA	in-vitro
O=C(O)c1ccc(-n2cnnn2)cc1	36461	DNFUQGMGGZFYPL-UHFFFAOYSA-N	190.162	0.361	0	50	ACAA	in-vitro
Nc1ccc(C(=O)O)cc1O	156556	NFPYJDZQOKCYIE-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	in-vitro
O=C1COc2ccccc2CN1	507444	LBZDEGAIDVFUHM-UHFFFAOYSA-N	163.176	0.695	0	50	ACAA	in-vitro
C1CN=C2CCCN2C1	1707763	SGUVLZREKBPKCE-UHFFFAOYSA-N	124.187	0.884	0	50	ACAA	in-vitro
N[C@H](C(=O)O)C1CCCC1	2042759	XBPKRVHTESHFAA-LURJTMIESA-N	143.186	0.589	0	50	ACAA	in-vitro
Cc1ncc(O)c(N2CCOCC2)n1	2529373	BFVQNOGCSSTSKH-UHFFFAOYSA-N	195.222	0.327	0	50	ACAA	
O=C1C[C@H](C(=O)O)C2(CCCC2)O1	3882446	RHSJEQPXBBAWME-ZCFIWIBFSA-N	184.191	0.947	0	50	ACAA	in-vitro
C[n+]1ccc(C[n+]2ccccc2)cc1	5377948	GLZULHLBCYQNHR-UHFFFAOYSA-N	186.258	0.847	0	50	ACAA	
CNC[C@@H]1CCN(CCOC)C1	11891866	NSEJMPYQHVGIAC-VIFPVBQESA-N	172.272	0.174	0	50	ACAA	in-vitro
CC1=C(O)C(=O)O[C@@H]1C	22000199	UNYNVICDCJHOPO-SCSAIBSYSA-N	128.127	0.764	0	50	ACAA	endogenous,in-man
COC(=O)[C@H](C(C)=O)C(=O)C(C)C	33369298	UGFKWOCXKADXIP-SSDOTTSWSA-N	186.207	0.590	0	50	ACAA	
C1COC2(C[C@@H]3CC[C@H](C2)N3)O1	34452564	AGYAUTGGRPUPMR-OCAPTIKFSA-N	169.224	0.644	0	50	ACAA	in-vitro
C[C@@H](N)c1c[nH]cn1	39132792	ZHELUGTZRQNNNL-SCSAIBSYSA-N	111.148	0.429	0	50	ACAA	in-vitro
Nc1cncc(Br)n1	40448360	SBBQFRYIMUUNFT-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
CCOC(=O)c1nn(C)cc1N	60040509	CTLKSFPCZVBSFK-UHFFFAOYSA-N	169.184	0.179	0	50	ACAA	in-vitro
CO[C@H]1C[C@@H](C(=O)O)C1	102145636	PRADZEMZRCCINO-URHBZAFASA-N	130.143	0.496	0	50	ACAA	
CCOC(=O)N1C[C@H]2CC[C@H]1C[C@@H]2O	141029304	YLFIXKAWKLWOOB-VGMNWLOBSA-N	199.250	0.988	0	50	ACAA	
NCC12CCC(C(=O)O)(CC1)C2	238615638	UDIJIPCITWMJFV-UHFFFAOYSA-N	169.224	0.980	0	50	ACAA	
CC(C)(C)n1cc(CN)c(O)nc1=O	257864704	HKTJSIVHDYWJBB-UHFFFAOYSA-N	197.238	0.163	0	50	ACAA	
C=CC(=O)N[C@@H](C)[C@H]1CN(C)CCO1	1120459760	LTHUTRCYCQWHBZ-DTWKUNHWSA-N	198.266	0.008	0	50	ACAA	
CC(=O)N[C@H](CO)C(C)(C)C	407446	TZTHOYBWXYVFMK-SSDOTTSWSA-N	159.229	0.530	0	50	ACAA	
NNc1ccc(S(=O)(=O)O)cc1	1576907	IOMZCWUHFGMSEJ-UHFFFAOYSA-N	188.208	0.219	0	50	ACAA	in-vitro
Cc1c(N)cc(C(=O)O)cc1N	1687559	KNWUVCLZVAITFP-UHFFFAOYSA-N	166.180	0.858	0	50	ACAA	in-vitro
Nc1nnc(-c2cccnc2)o1	2568859	JMAJFOJPCCULLE-UHFFFAOYSA-N	162.152	0.714	0	50	ACAA	in-vitro
CN1CC(=O)Nc2ccccc2C1=O	3913687	ZVHUQIMPAVOVTR-UHFFFAOYSA-N	190.202	0.711	0	50	ACAA	biogenic
C[C@@H]1CCCN(CC(=O)O)C1	4502674	FVULGLRBNFRVTR-SSDOTTSWSA-N	157.213	0.803	0	50	ACAA	in-vitro
O=C(O)COCC1CC1	19870465	IUWMURBOFGBWBO-UHFFFAOYSA-N	130.143	0.498	0	50	ACAA	in-vitro
Cc1ccn([C@H](C)CN)n1	20104076	FKIOXNYIENVQGX-SSDOTTSWSA-N	139.202	0.711	0	50	ACAA	
Cc1ccc(C(=N)N)o1	28405125	UZRQNAJRDUVHBX-UHFFFAOYSA-N	124.143	0.872	0	50	ACAA	
C[C@H](N)CN1CCCC1	38342007	ZLGZKMHJXLDWSP-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
CC1(CC(=O)O)OCCO1	39369075	FTKBXLIEUSEMPP-UHFFFAOYSA-N	146.142	0.224	0	50	ACAA	
Nc1ccc2nc(N)oc2c1	73640015	JSRAWXKBIKSXOS-UHFFFAOYSA-N	149.153	0.992	0	50	ACAA	
Cc1[nH]ccc(=O)c1O	91682319	UVOPIJQQMRLUAD-UHFFFAOYSA-N	125.127	0.389	0	50	ACAA	in-vitro
COC(=O)/C=C(/C)O	100216870	DHVOJYDALVUWPZ-ARJAWSKDSA-N	116.116	0.621	0	50	ACAA	
CCN1CCN(C#N)CC1	168159830	FMLCYMQTEFTXGT-UHFFFAOYSA-N	139.202	0.105	0	50	ACAA	
COC(=O)c1nccc2c1CNC2=O	238423669	RDBTWCDKNGOGMB-UHFFFAOYSA-N	192.174	0.112	0	50	ACAA	
Oc1cnc2[nH]ncc2c1	238692290	OXUHIVULCFBZCD-UHFFFAOYSA-N	135.126	0.664	0	50	ACAA	
Cn1nc(C(=O)O)nc1C1CC1	306562998	PBSSKMFZOBHLFZ-UHFFFAOYSA-N	167.168	0.391	0	50	ACAA	
OCCC1CCN(C2CNC2)CC1	307445932	GBZMFXZCODBDLN-UHFFFAOYSA-N	184.283	0.053	0	50	ACAA	
NC(=O)[C@@H]1C[C@H]1C1CCOCC1	630440405	YDUFQMRPLXYMCF-JGVFFNPUSA-N	169.224	0.534	0	50	ACAA	
C[C@H]1CCC(F)(F)C(=O)N1	685944372	WVMVYOZWXBWHGN-BYPYZUCNSA-N	149.140	0.920	0	50	ACAA	
COC[C@@H](C)n1cnc(N)c1	685951047	DFZBENCQXDCCMJ-ZCFIWIBFSA-N	155.201	0.673	0	50	ACAA	
Nc1ncc(C(=O)[C@H]2CCOC2)s1	950757386	YKBCYKQUNXYUCI-YFKPBYRVSA-N	198.247	0.945	0	50	ACAA	
C=CC(=O)Nc1cnn(CCF)c1	1120459740	KUHAZFDYTSTPIV-UHFFFAOYSA-N	183.186	0.977	0	50	ACAA	
COC(=O)c1ccc(C(=O)OC)nc1	76763	TUGSJNQAIMFEDY-UHFFFAOYSA-N	195.174	0.655	0	50	ACAA	biogenic,in-vitro
C[C@@](NC=O)(C(=O)O)c1ccccc1	391634	QLRKSVGTYRLLEP-JTQLQIEISA-N	193.202	0.732	0	50	ACAA	
Nc1ccc(OCCO)c(N)c1	1844934	WCPGNFONICRLCL-UHFFFAOYSA-N	168.196	0.222	0	50	ACAA	in-vitro
CSc1nnc(SC)nn1	1857169	ROUDTSAXQIBBFZ-UHFFFAOYSA-N	174.254	0.710	0	50	ACAA	
Cc1nocc1C(=O)O	2244220	YBLSBWHFPXDRHC-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
OCc1nc2ncccc2[nH]1	5491309	HDNNHMQTORIJHZ-UHFFFAOYSA-N	149.153	0.450	0	50	ACAA	in-vitro
NCCc1cn2ccsc2n1	11567001	LXVWZBGJWWXEDB-UHFFFAOYSA-N	167.237	0.897	0	50	ACAA	in-vitro
CCCCNC(=O)[C@@H](C)N	13551869	XXYQJGUBGFEJMV-ZCFIWIBFSA-N	144.218	0.250	0	50	ACAA	in-vitro
OC[C@@H]1CCCC12OCCO2	16697696	QKBNMPDZDDIKRD-ZETCQYMHSA-N	158.197	0.522	0	50	ACAA	
NC1=NS(=O)(=O)c2ccccc21	17126940	QNOQSOJREDRYBC-UHFFFAOYSA-N	182.204	0.094	0	50	ACAA	in-vitro
Cc1nccn1CC1(CN)CC1	19091849	CQUJOKCZKKWSAX-UHFFFAOYSA-N	165.240	0.930	0	50	ACAA	in-vitro
Oc1cnc2c(c1)CNCC2	30678257	ZCZXOFXBMBTCKF-UHFFFAOYSA-N	150.181	0.433	0	50	ACAA	in-vitro
CCC[C@H](O)P(=O)(O)O	39243568	DHABJYRHJWDIDN-SCSAIBSYSA-N	154.102	0.283	0	50	ACAA	
c1ccc(-n2ncc3c2CNC3)nc1	63772334	NDUMGJWEMFRZJP-UHFFFAOYSA-N	186.218	0.871	0	50	ACAA	
O=C(O)[C@H]1C[C@@H]2CC[C@H](C1)N2	103623199	VVZNPWRETVLXPA-POBXSPIYSA-N	155.197	0.602	0	50	ACAA	in-vitro
CN(C)[C@H](C(=O)O)c1cscn1	126720449	JWRTXRBABLLRJO-LURJTMIESA-N	186.236	0.830	0	50	ACAA	
C[C@H]1[C@@H]2CNC[C@H]12	142869616	NAWPASPYZIMBSX-STNDOWJSSA-N	97.161	0.472	0	50	ACAA	
N[C@@H]1CCc2ncccc2C1=O	212129534	BIXUUOKWKXCSNT-SSDOTTSWSA-N	162.192	0.538	0	50	ACAA	
C[C@@H](CO)N1CC[C@@H](CF)C1	219488137	CCUZDPKELTYYTD-YUMQZZPRSA-N	161.220	0.659	0	50	ACAA	
CC(C)(O)[C@@H](N)C1CCC1	259452902	OEUUVUQCKVRWSP-ZETCQYMHSA-N	143.230	0.885	0	50	ACAA	
CCOC(=O)c1c(C)c(O)nn1C	259542927	ZTRSDPQXQMXALM-UHFFFAOYSA-N	184.195	0.611	0	50	ACAA	
C[C@H](O)[C@@H](C)NC(=O)c1cccnc1	306751157	NDZCGPCPBNYHFF-SFYZADRCSA-N	194.234	0.581	0	50	ACAA	
O=C1COC2(CCC2)C1	334163924	YYVWDWZUPGJNBO-UHFFFAOYSA-N	126.155	0.899	0	50	ACAA	
Cc1nn(C)c2c1C(=O)CCN2	690670827	DFIMEJHWGKCMJJ-UHFFFAOYSA-N	165.196	0.727	0	50	ACAA	
C=CC(=O)Nc1cnc(OC)cn1	888098928	YMABVKJDNBKCDP-UHFFFAOYSA-N	179.179	0.610	0	50	ACAA	
CCc1ccccc1OC[C@@H](O)CO	398753	KLIWBPMQXVJEAN-JTQLQIEISA-N	196.246	0.981	0	50	ACAA	
OCCOCCO[C@@H]1CCCCO1	2576437	CPCUDERUJBARLD-SECBINFHSA-N	190.239	0.539	0	50	ACAA	in-vitro
CC(=O)c1ccccc1OCC(N)=O	2769854	UXVUMQDBMPXNKA-UHFFFAOYSA-N	193.202	0.753	0	50	ACAA	in-vitro
COC(=O)c1cccc(O)c1N	3631600	GDIJXOCHGFQHCT-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	
C[C@H]1CS(=O)(=O)C[C@H](C)C1=O	5376854	HQCHZSRNWXDSRO-WDSKDSINSA-N	176.237	0.256	0	50	ACAA	
CCOC(=O)C(=O)NC(CC)CC	5501587	GSABFEQLGUXMPD-UHFFFAOYSA-N	187.239	0.854	0	50	ACAA	
O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O	11535934	NIDNOXCRFUCAKQ-UMRXKNAASA-N	182.175	0.594	0	50	ACAA	
Cn1nc(C(=O)O)c2c1CCCC2	11802124	GRVDRWFCDKSVJP-UHFFFAOYSA-N	180.207	0.997	0	50	ACAA	in-vitro
CNC[C@@H]1CCN(C(C)C)C1	11891824	IGVKUZDVGAUFDP-VIFPVBQESA-N	156.273	0.936	0	50	ACAA	in-vitro
COC[C@@H](N)C(C)C	19735457	PVNWTJLUPPXWDT-ZCFIWIBFSA-N	117.192	0.616	0	50	ACAA	in-vitro
Nc1ncc(CO)s1	34407995	TZEMBFLDHOUKNI-UHFFFAOYSA-N	130.172	0.218	0	50	ACAA	in-vitro
Cc1cncnc1N1CC[C@H](O)C1	40449824	XTOMRZRLYDDKEI-QMMMGPOBSA-N	179.223	0.356	0	50	ACAA	
O=S1(=O)C[C@@H]2CC=CC[C@H]21	45070030	CKDNDHLCFIKKLX-NKWVEPMBSA-N	158.222	0.750	0	50	ACAA	
CC(=O)N(C)c1ccc(N)cn1	168663878	LCKLLKQGQQZEOL-UHFFFAOYSA-N	165.196	0.647	0	50	ACAA	in-vitro
CO[C@H]1CC[C@@H]2N[C@@H]1CC[C@H]2OC	306413709	UFJWVIBSYBIUSD-FIRGSJFUSA-N	185.267	0.931	0	50	ACAA	
N[C@@]1(c2ncccn2)CCOC1	306540638	WKGFSFPYDXSHKD-QMMMGPOBSA-N	165.196	0.051	0	50	ACAA	
CN(C)c1nccc(C=O)c1C(=O)O	1857780171	POZALPXXNBMTJV-UHFFFAOYSA-N	194.190	0.658	0	50	ACAA	
C[C@H]1CC[C@H](S(C)(=O)=O)CN1	1857783337	FMWOPMOAKXEFQZ-BQBZGAKWSA-N	177.269	0.172	0	50	ACAA	
N[C@H]1C[C@H]2CC[C@H]1C[C@H]2O	1875322955	PSHOQIFFKHFFDP-FKSUSPILSA-N	141.214	0.495	0	50	ACAA	
O=C(O)CNC(=O)Cc1ccccc1	136391	UTYVDVLMYQPLQB-UHFFFAOYSA-N	193.202	0.430	0	50	ACAA	endogenous,in-man
NC(=O)c1ccncc1	391130	VFQXVTODMYMSMJ-UHFFFAOYSA-N	122.127	0.181	0	50	ACAA	in-vitro
COCCOCOCCOC	1680781	QWRBKBNCFWPVJX-UHFFFAOYSA-N	164.201	0.270	0	50	ACAA	in-vitro
Cc1cc(=O)cc(C(=O)O)o1	1734729	DUQMMGMBPDCKBZ-UHFFFAOYSA-N	154.121	0.646	0	50	ACAA	in-vitro
CCn1nccc1[C@H](C)N	2537540	PRSOTDKUNIQGKW-LURJTMIESA-N	139.202	0.923	0	50	ACAA	
OC[C@H]1CCOC1	4529618	PCPUMGYALMOCHF-RXMQYKEDSA-N	102.133	0.015	0	50	ACAA	in-vitro
CC(=O)CC(=O)OC[C@@H]1CCCO1	4722432	GDOYYMOEBDFFIQ-QMMMGPOBSA-N	186.207	0.688	0	50	ACAA	
C[C@@H](OC(C)(C)C)[C@@H](N)C(=O)O	4899587	NMJINEMBBQVPGY-PHDIDXHHSA-N	175.228	0.602	0	50	ACAA	
CCC(=O)N1CCC[C@H](C(=O)O)C1	11891187	OHZLEWCRNCMLGD-ZETCQYMHSA-N	185.223	0.720	0	50	ACAA	in-vitro
CNCc1nccc(C)n1	20441613	AZYAKECUJPREHT-UHFFFAOYSA-N	137.186	0.504	0	50	ACAA	
CC(C)C1=NO[C@H](CO)C1	33414692	FPXNMBMOFWRJTB-LURJTMIESA-N	143.186	0.780	0	50	ACAA	in-vitro
O=C1C[C@@H](N2CCCCCC2)C(=O)N1	98213445	VAUONVXKFFCCBY-MRVPVSSYSA-N	196.250	0.278	0	50	ACAA	
C[C@@H](CCO)NC(=O)CC[C@@H](C)N	133262547	IZPAZPHKMZRUNP-SFYZADRCSA-N	188.271	0.001	0	50	ACAA	
NCCC1(C(=O)O)CCC1	238553210	ADWXCMNOQIBUAC-UHFFFAOYSA-N	143.186	0.590	0	50	ACAA	
NCc1cc(C(F)(F)F)c(=O)[nH]n1	257198239	WWYBHBYZIHBNNE-UHFFFAOYSA-N	193.128	0.247	0	50	ACAA	
O=C(O)C(F)=C1CCNCC1	306602639	LVSVXPWIMHCYQQ-UHFFFAOYSA-N	159.160	0.678	0	50	ACAA	
CN1C[C@H]2CC[C@H]1[C@H]2CN	306674435	QHNMLBSVABJTGT-CSMHCCOUSA-N	140.230	0.285	0	50	ACAA	
Cn1nccc1[C@]12CCOC[C@H]1O2	536947997	JDGCKWRXLSEDKU-RKDXNWHRSA-N	180.207	0.435	0	50	ACAA	
C=CC(=O)N[C@@H](C)C1=CCN(C)CC1	585086892	NHRBHONHFNEQQC-VIFPVBQESA-N	194.278	0.939	0	50	ACAA	
N[C@H]1C[C@@H](C(F)F)C1	606301453	VJFAMWLVDBNHLQ-ZXZARUISSA-N	121.130	0.989	0	50	ACAA	
N=[S@]1(=O)CCC2(CCNCC2)C1	1857783344	FXVJZAABNLAUQN-LBPRGKRZSA-N	188.296	0.807	0	50	ACAA	
C[C@H]1C[C@@H](CCN)CCN1	1875367393	DLVQXWYLWHJXJO-YUMQZZPRSA-N	142.246	0.723	0	50	ACAA	
N[C@@H](CC(=O)O)c1ccc(O)cc1	170333	JYPHNHPXFNEZBR-QMMMGPOBSA-N	181.191	0.867	0	50	ACAA	endogenous,in-man
CN(C)C(C)(C)CO	388586	XRIBIDPMFSLGFS-UHFFFAOYSA-N	117.192	0.319	0	50	ACAA	in-vitro
COC(=O)[C@@H](CC(C)C)NC(C)=O	399126	IIGAKARAJMXVOZ-MRVPVSSYSA-N	187.239	0.710	0	50	ACAA	
CCOCCCN	1586439	SOYBEXQHNURCGE-UHFFFAOYSA-N	103.165	0.372	0	50	ACAA	
CC(=O)c1c[nH]c(C(=O)O)c1	3883239	VVIPTQFODJDSQU-UHFFFAOYSA-N	153.137	0.916	0	50	ACAA	in-vitro
O=C1CN(Cc2ccccc2)C(=O)N1	4293823	VJUNTPRQTFDQMF-UHFFFAOYSA-N	190.202	0.738	0	50	ACAA	in-vitro
Oc1ccc(N2CCOCC2)nn1	6753420	LPUWUXASFUPADF-UHFFFAOYSA-N	181.195	0.019	0	50	ACAA	
CC(F)(F)CO	8698359	CKLONJANQGBREW-UHFFFAOYSA-N	96.076	0.634	0	50	ACAA	in-vitro
CCCN1C[C@H](C(=O)O)CCC1=O	15635606	CJXIDYRIXNBPBI-SSDOTTSWSA-N	185.223	0.720	0	50	ACAA	in-vitro
c1ccc2c(c1)CNNC2	19167336	STIWEDICJHIFJT-UHFFFAOYSA-N	134.182	0.794	0	50	ACAA	in-vitro
C[C@@H]1CN(CCN)C[C@@H](C)O1	19230035	GLOJLKCUVTZRFO-HTQZYQBOSA-N	158.245	0.054	0	50	ACAA	in-vitro
C1CN(C2CC2)CCN1	19801171	HNZJIWIXRPBFAN-UHFFFAOYSA-N	126.203	0.054	0	50	ACAA	in-vitro
CNc1ncnc2[nH]ccc12	21015093	AXWBJJJQRJBTMI-UHFFFAOYSA-N	148.169	1.000	0	50	ACAA	
COc1nc(C)cnc1N	22006949	NIQNPTQRAGJGPS-UHFFFAOYSA-N	139.158	0.376	0	50	ACAA	in-vitro
CC12COCN1COC2	32011202	YWIJBUYJSIQULU-UHFFFAOYSA-N	129.159	0.023	0	50	ACAA	
Cc1nc([C@H]2CCCNC2)n[nH]1	48630541	LQRBMNJCBSBPDJ-ZETCQYMHSA-N	166.228	0.580	0	50	ACAA	
CNc1ncco1	59750375	YWXMEOHQQJWIOZ-UHFFFAOYSA-N	98.105	0.716	0	50	ACAA	in-vitro
COc1ccc2cn[nH]c2n1	95628707	XEQKQZRITLAWDD-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	in-vitro
CC1(C)COCC[C@H]1N	96299037	JGWGGKYRXGDOMC-ZCFIWIBFSA-N	129.203	0.760	0	50	ACAA	in-vitro
NC1=CS(=O)(=O)c2ccccc21	100631171	TTXJXSIERYHUJE-UHFFFAOYSA-N	181.216	0.731	0	50	ACAA	in-vitro
CO[C@H]1CC[C@@H](O)CC1	118738532	PFTGXSGDFZZZFY-LJGSYFOKSA-N	130.187	0.936	0	50	ACAA	
COC(=O)[C@@H]1CNCC12CCOCC2	164952379	IMHCCOTUHJJCIV-QMMMGPOBSA-N	199.250	0.176	0	50	ACAA	
CS(=O)(=O)N1C[C@@H]2CCCC[C@H]21	230113636	VIALRGDOMSNFFU-JGVFFNPUSA-N	189.280	0.820	0	50	ACAA	
O=C(O)[C@@H]1CN2CCCC[C@H]2CO1	257902703	PCOMQYSWBCJXNG-YUMQZZPRSA-N	185.223	0.324	0	50	ACAA	
COC(=O)c1cncc2nc(O)[nH]c12	260709843	ZNBRIZGZIJVKDB-UHFFFAOYSA-N	193.162	0.450	0	50	ACAA	
CC(=O)c1nn(C)cc1N	306145216	NOIXKRYLSHZDJM-UHFFFAOYSA-N	139.158	0.205	0	50	ACAA	
N[C@H](C1CCC1)[C@@]1(O)CCOC1	958527624	BSDQDZXQSSKJAI-RKDXNWHRSA-N	171.240	0.265	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CCOC1(C)C	958528445	SKCSDQQHBUCGDZ-CBAPKCEASA-N	173.256	0.654	0	50	ACAA	
CC(C)C[C@@H](N)[C@@]1(O)CCN(C)C1	958528785	VIFWKEGYFITDPM-NXEZZACHSA-N	186.299	0.426	0	50	ACAA	
N[C@@H]1C[C@@H]2CCC[C@]2(CO)C1	958719632	SDWVKJBNSKZNTM-DJLDLDEBSA-N	155.241	0.886	0	50	ACAA	
Cn1cccc1-c1cc(C(N)=O)n[nH]1	1857695965	GNNHEWAOCLVUPH-UHFFFAOYSA-N	190.206	0.514	0	50	ACAA	
Cc1cc(O)c(O)c(=O)o1	1857780453	HROZMPGAHOAUMW-UHFFFAOYSA-N	142.110	0.359	0	50	ACAA	
CC1(C)OCCO1	388598	SIJBDWPVNAYVGY-UHFFFAOYSA-N	102.133	0.769	0	50	ACAA	in-vitro
O=S(=O)(O)[C@H](O)c1ccccc1	1669676	DNZPFPGYVWVLCE-ZETCQYMHSA-N	188.204	0.565	0	50	ACAA	
C[C@@H](O)COC(=O)c1ccccc1O	2172278	CEGJMSLTYGORDN-SSDOTTSWSA-N	196.202	0.930	0	50	ACAA	
COc1cccc(C(=O)C(O)O)c1	2548081	ROXUNLVBVNVHHH-UHFFFAOYSA-N	182.175	0.189	0	50	ACAA	in-vitro
O=Cc1cc(C(=O)O)ccc1O	4737352	NXZBZWZORYEIJL-UHFFFAOYSA-N	166.132	0.903	0	50	ACAA	in-vitro
CCON=O	5650763	QQZWEECEMNQSTG-UHFFFAOYSA-N	75.067	0.704	0	50	ACAA	endogenous,in-man
C[n+]1ccccc1F	6068528	JWKARZDECJVQDJ-UHFFFAOYSA-N	112.127	0.650	0	50	ACAA	in-vitro
OC1CCN(Cc2ccc[nH]2)CC1	6667649	LDVXZRJGTLIRLP-UHFFFAOYSA-N	180.251	0.971	0	50	ACAA	
CC(C)[C@@H]1N[C@@H](C(=O)O)CS1	19517817	MZCNGVXYLYQSTG-PHDIDXHHSA-N	175.253	0.758	0	50	ACAA	
CCN1CCN(CCC(=O)O)CC1	19735421	IIFIFJPUSDQJBR-UHFFFAOYSA-N	186.255	0.099	0	50	ACAA	in-vitro
Cc1cnc(CN)nc1	34963984	SGSZFTVNOSOSQE-UHFFFAOYSA-N	123.159	0.244	0	50	ACAA	in-vitro
COc1ncc2cc[nH]c2n1	39052465	WHKREDGGELKXFP-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	
C[C@H]1C=CS1(=O)=O	45069831	YIUXRPYMYDPFAS-BYPYZUCNSA-N	118.157	0.317	0	50	ACAA	
O=C(O)c1cnc2sccn2c1=O	49553715	FDGPDTWORUVKQX-UHFFFAOYSA-N	196.187	0.454	0	50	ACAA	in-vitro
O=C1CCCn2nccc21	72231553	QRDGLFWYBFTZFP-UHFFFAOYSA-N	136.154	0.860	0	50	ACAA	in-vitro
COCC1(CO)CC1	96306728	WGLFLXUUQCEVBP-UHFFFAOYSA-N	116.160	0.405	0	50	ACAA	in-vitro
CCn1cc(C(=O)OC)cn1	97756827	JEKNOODYRIFJDN-UHFFFAOYSA-N	154.169	0.690	0	50	ACAA	
O=C(O)[C@H]1Cc2ccc(F)cc2CN1	165427493	NSKKYZNDHDTLSJ-SECBINFHSA-N	195.193	0.925	0	50	ACAA	
O=C(O)[C@@H]1NCC[C@H]2C[C@@H]21	211742429	WVVHFIFCEZKINX-HCWXCVPCSA-N	141.170	0.069	0	50	ACAA	
O=C(O)c1[nH]ncc1C1CCNCC1	213843467	PZVPGYLXVXNZBL-UHFFFAOYSA-N	195.222	0.575	0	50	ACAA	
NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2	216289612	VVIRPKPFCUBDFV-HSNKUXOKSA-N	195.218	0.385	0	50	ACAA	
COC(=O)C12CC(O)(C1)C2	575441174	RAUBVFRZOUPDOQ-UHFFFAOYSA-N	142.154	0.074	0	50	ACAA	
COC(=O)c1ccc(C(N)=O)cc1	406186	BAXOYLCGOYSPJH-UHFFFAOYSA-N	179.175	0.572	0	50	ACAA	biogenic,in-vitro
CC(C)OC=O	2031649	RMOUBSOVHSONPZ-UHFFFAOYSA-N	88.106	0.568	0	50	ACAA	endogenous,in-man
O=C1CCCN1C1CCNCC1	2391765	CCWNMBJRWFCCOD-UHFFFAOYSA-N	168.240	0.361	0	50	ACAA	in-vitro
CC[C@](C)(O)CC(=O)O	2527908	KEGHVPSZIWXTPY-LURJTMIESA-N	132.159	0.622	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1CCNC1	3880881	DQQJBEAXSOOCPG-SSDOTTSWSA-N	186.255	0.873	0	50	ACAA	in-vitro
C[C@@]1(C(=O)O)CCCO1	4342585	WMQAQMYIZDJCDJ-LURJTMIESA-N	130.143	0.640	0	50	ACAA	
C1COCOC1	5052074	VDFVNEFVBPFDSB-UHFFFAOYSA-N	88.106	0.381	0	50	ACAA	in-vitro
Nc1cc(F)ccc1CO	6220184	XZXFGEIRYBKMMR-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	
N[C@H](CO)Cc1ccccc1	6731693	STVVMTBJNDTZBF-VIFPVBQESA-N	151.209	0.549	0	50	ACAA	in-vivo,metabolite
Cc1cccc2c1NC(=O)[C@H]2N	15635539	KAOBWWMVOBYGHK-ZETCQYMHSA-N	162.192	0.947	0	50	ACAA	in-vitro
Nc1ccn2nccc2c1	18559878	AEWORWAKEFTHQF-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
COC(=O)[C@H](N)c1ccc(F)cc1	20247037	MWURXQVPORPSQD-MRVPVSSYSA-N	183.182	0.999	0	50	ACAA	in-vitro
CCO[C@@H](CC)CN	29865968	ZWIYYRFKXQLGRT-LURJTMIESA-N	117.192	0.760	0	50	ACAA	
Oc1cnc(Br)nc1	66327947	QHUDDDWGZQPDIC-UHFFFAOYSA-N	174.985	0.945	0	50	ACAA	in-vitro
COC(=O)c1cc(C=O)nn1C	85210645	VPSIMTTZTQHQNU-UHFFFAOYSA-N	168.152	0.019	0	50	ACAA	in-vitro
O=C1N[C@@H]2C3[C@H]4C=CC(C=C[C@@H]34)[C@@H]12	104278857	MWRCOYWVZAPHAG-UEUJPNFUSA-N	173.215	0.719	0	50	ACAA	
C=CC(=O)N1C[C@H](OC)[C@H](OC)C1	234760311	ODKGIAKNOYWLFU-OCAPTIKFSA-N	185.223	0.045	0	50	ACAA	
CC(C)[C@@H]1NC(=O)[C@@]12CCCO2	238853756	KSAVLIIUTYGKLS-IONNQARKSA-N	169.224	0.690	0	50	ACAA	
C[C@@H]1Cn2[nH]c(=N)cc2CO1	1875341103	GKDSEIBRVPBLDD-RXMQYKEDSA-N	153.185	0.214	0	50	ACAA	
O=C(O)c1ccc(-c2nn[nH]n2)cc1	94366	GEKBULKUEADYRB-UHFFFAOYSA-N	190.162	0.565	0	50	ACAA	
CC[C@H](C)[C@@H](NC)C(=O)O	163157	KSPIYJQBLVDRRI-NTSWFWBYSA-N	145.202	0.705	0	50	ACAA	in-vitro
Cc1cc[n+]([O-])c(C)c1	400311	KMQVCYOPBMKRKH-UHFFFAOYSA-N	123.155	0.937	0	50	ACAA	
CC(=O)[C@@H]1CCOC1=O	519771	OMQHDIHZSDEIFH-YFKPBYRVSA-N	128.127	0.139	0	50	ACAA	biogenic,in-vitro
Cn1nccc1N	1390247	JESRNIJXVIFVOV-UHFFFAOYSA-N	97.121	0.002	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@H]2CCCC[C@@H]2N1	2560810	CQYBNXGHMBNGCG-GJMOJQLCSA-N	169.224	0.992	0	50	ACAA	
C1CC[C@H]2OCCN[C@H]2C1	6658110	AGYZKRGPZJEWPN-JGVFFNPUSA-N	141.214	0.917	0	50	ACAA	
NCCc1nnc(C2CC2)o1	11585731	CHGSNCDVRFYJND-UHFFFAOYSA-N	153.185	0.448	0	50	ACAA	
CNCc1ccc2nonc2c1	19088812	MJQBYUUVVNHZLZ-UHFFFAOYSA-N	163.180	0.942	0	50	ACAA	
CCOC(=O)C1(CN)CC1	21984804	AYTOKAZVIPSHHI-UHFFFAOYSA-N	143.186	0.288	0	50	ACAA	in-vitro
c1cnn(CN2CCOCC2)c1	32599842	DEJCEVQWFDETHE-UHFFFAOYSA-N	167.212	0.173	0	50	ACAA	
O=C(O)c1cc(C(=O)O)c(O)cc1O	34604490	MZGVIIXFGJCRDR-UHFFFAOYSA-N	198.130	0.494	0	50	ACAA	in-vitro
CNCc1cnc(NC)nc1	42384135	KNPNIGWUZQOHES-UHFFFAOYSA-N	152.201	0.238	0	50	ACAA	
NC(=S)c1ccccc1C(N)=S	72284129	RNZZFZUWWAYMDS-UHFFFAOYSA-N	196.300	0.955	0	50	ACAA	
O=C(O)CC(CC(=O)O)C1CC1	146191129	ZQWCSAQAXSBMBV-UHFFFAOYSA-N	172.180	0.962	0	50	ACAA	
CC(=O)[C@@H]1[C@H](O)C[C@H]2CC[C@H]1N2C	257355224	YQBQEOUKOBDAMW-KYXWUPHJSA-N	183.251	0.419	0	50	ACAA	
CCc1n[nH]cc1N1CC[C@H](CO)C1	685948253	DJELXGYJXZGHLH-QMMMGPOBSA-N	195.266	0.791	0	50	ACAA	
C=CC(=O)N1CCN(CC)C(=O)[C@@H]1C	952884401	BMHZBYRQBXBZGH-QMMMGPOBSA-N	196.250	0.252	0	50	ACAA	
CC1(C)OC2(CO)CC1C2	1535646160	ITFAWQQFOIRTQT-UHFFFAOYSA-N	142.198	0.936	0	50	ACAA	
C1C[C@]2(CN1)OC[C@@H]1C[C@@H]12	1772718196	XHQGKTPAPNGKKO-BIIVOSGPSA-N	139.198	0.385	0	50	ACAA	
CC(C)(C)[C@H]1C[C@@](C)(O)C(=O)N1	1857780613	XUFCEWRRPIVJEB-HZGVNTEJSA-N	171.240	0.672	0	50	ACAA	
O=C(O)c1cc2ncccn2n1	31788	DZPAOAZDQHZRGG-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
c1ccc2[nH]nnc2c1	332008	QRUDEWIWKLJBPS-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
CN1C(=O)c2ccccc2C1=O	332671	ZXLYYQUMYFHCLQ-UHFFFAOYSA-N	161.160	0.912	0	50	ACAA	in-vitro
CC(C)(O)CCO	391201	XPFCZYUVICHKDS-UHFFFAOYSA-N	104.149	0.140	0	50	ACAA	
CCOC(=O)c1cc[n+](C)cc1	401407	RQVSRLSCWUJZKO-UHFFFAOYSA-N	166.200	0.688	0	50	ACAA	
COC(=O)[C@H](C)CN1CCCC1	1635629	CKYVYVAZNCMKAO-MRVPVSSYSA-N	171.240	0.891	0	50	ACAA	
CC(=O)C[C@@H]1C[C@H](C)C(=O)O1	1721906	XDZZBQYRCAUXGG-FSPLSTOPSA-N	156.181	0.917	0	50	ACAA	
CS(=O)(=O)c1cc(Cl)ncn1	1724049	LNJVTFNEAPYZIU-UHFFFAOYSA-N	192.627	0.534	0	50	ACAA	
c1cc2nncn2nc1N1CCCC1	3192847	CJJDVJQSWBFNGU-UHFFFAOYSA-N	189.222	0.725	0	50	ACAA	
COCCn1cn[nH]c1=S	3886999	UJZJIDXBSVIHBX-UHFFFAOYSA-N	159.214	0.587	0	50	ACAA	in-vitro
N[C@@H]1CCCC[C@@H]1C(=O)O	4202336	USQHEVWOPJDAAX-NTSWFWBYSA-N	143.186	0.589	0	50	ACAA	in-vitro
OC[C@@H]1CCCOC1	5191489	VFTQJKSRDCKVQA-LURJTMIESA-N	116.160	0.405	0	50	ACAA	biogenic,in-vitro
N[C@@H](CO)Cc1ccccc1	6731959	STVVMTBJNDTZBF-SECBINFHSA-N	151.209	0.549	0	50	ACAA	in-vitro,metabolite
CC[C@@H](N)CC(=O)O	12648171	QFRURJKLPJVRQY-SCSAIBSYSA-N	117.148	0.198	0	50	ACAA	in-vitro
CN(C)c1ncccc1N	20317402	IFJCSNNYWNTFDD-UHFFFAOYSA-N	137.186	0.730	0	50	ACAA	in-vitro
COc1ncc(N)cc1F	38339257	CVMLVBYTEYUXOJ-UHFFFAOYSA-N	142.133	0.812	0	50	ACAA	in-vitro
CNC1CCC(=O)CC1	40448398	KJIMZXWXSLVBEO-UHFFFAOYSA-N	127.187	0.718	0	50	ACAA	in-vitro
Nc1cncnc1Br	40448496	NXYSMLJPDPVHOE-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	
O=C(O)[C@H]1CCNC[C@@H]1F	76577309	DUBNMTMXCUHCPU-WHFBIAKZSA-N	147.149	0.019	0	50	ACAA	
O=C(O)c1ccc2n[nH]cc2n1	89219805	MFPLNQVEJKPCCB-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
CCS(=O)(=O)n1ccnc1	95495606	AQCZPXKLPWHWQM-UHFFFAOYSA-N	160.198	0.081	0	50	ACAA	
CN1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1	101019045	STWMHVVDPXYBBX-RBXMUDONSA-N	153.225	0.725	0	50	ACAA	
OC[C@H]1CCC2(C1)OCCO2	113674825	CPDKZDDXSOESII-ZETCQYMHSA-N	158.197	0.522	0	50	ACAA	
CN1CC[C@H](N)[C@H]2CCC[C@H]21	250650789	WPUAQRJGVPWHMN-HRDYMLBCSA-N	154.257	0.818	0	50	ACAA	
N#CN[N+](=O)c1ccc(C(=O)O)cc1	256435096	ZFJOKFXXNSPFQW-UHFFFAOYSA-O	192.154	0.781	0	50	ACAA	in-vitro
COC(=O)[C@H]1C=CCCN1	258631311	XVAHKKGGSXPGHZ-ZCFIWIBFSA-N	141.170	0.078	0	50	ACAA	
CO[C@@H](C)Cn1cnc(N)c1	685951053	DSISLJQABGFTEK-LURJTMIESA-N	155.201	0.500	0	50	ACAA	
C1C[N@]2[C@@H](C3CC3)[N@]2C1	1857524897	GKONZMHHYUXTPB-PSVAKVPMSA-N	124.187	0.659	0	50	ACAA	
COC(=O)c1coc(C)n1	2507134	NBBUIANVONUUEM-UHFFFAOYSA-N	141.126	0.770	0	50	ACAA	in-vitro
O=S(=O)(O)Oc1ccc(O)cc1	2527947	FPXPQMOQWJZYBL-UHFFFAOYSA-N	190.176	0.574	0	50	ACAA	biogenic,in-vitro
CCOC(=O)[C@H](O)CC	2560499	KWWOQRSLYPHAMK-RXMQYKEDSA-N	132.159	0.320	0	50	ACAA	in-vitro
CCCCS(=O)(=O)CCC(=O)O	3130413	GSHVAQAKBLEIEY-UHFFFAOYSA-N	194.252	0.676	0	50	ACAA	in-vivo
CC(C)N1C[C@@H](C(=O)O)CC1=O	3671424	YKWIPHFVESIOGN-LURJTMIESA-N	171.196	0.328	0	50	ACAA	in-vitro
N=C(N)SCc1ncccc1O	3877581	OEPIIAYQPTXZRB-UHFFFAOYSA-N	183.236	0.914	0	50	ACAA	
CCCCOc1nc(C)nc(N)n1	15636067	PFBCWQLAKSEUGO-UHFFFAOYSA-N	182.227	0.941	0	50	ACAA	
CCOC(=O)[C@@](C)(O)C(F)(F)F	16158961	HUCCJSWZXCFGFK-RXMQYKEDSA-N	186.129	0.863	0	50	ACAA	in-vitro
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1	17046847	RIVOBMOBWMOLDJ-UMRXKNAASA-N	165.192	0.305	0	50	ACAA	in-vitro
CC(C)(O)[C@@H]1CCNC1	34183860	IYRJODMZHWPACV-ZCFIWIBFSA-N	129.203	0.367	0	50	ACAA	in-vitro
CC1(C)C[C@@H]1N	39947117	IVYCMLREPMLLEO-BYPYZUCNSA-N	85.150	0.744	0	50	ACAA	in-vitro
COc1cc(=O)c(F)c[nH]1	72265930	OJCLMTIPKJDNHG-UHFFFAOYSA-N	143.117	0.523	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(F)C[C@@H]1C(=O)O	98044435	FWTIOEBBWWWCKT-FBCQKBJTSA-N	176.143	0.362	0	50	ACAA	in-vitro
CCOC(=O)C(=O)CC(=O)CC	100024297	JGFBKJBAYISHAG-UHFFFAOYSA-N	172.180	0.488	0	50	ACAA	endogenous,in-man
O=C(O)[C@H]1[C@H]2CC=C[C@@H]21	100503106	KAUUWVPNBGEFOG-HCWXCVPCSA-N	124.139	0.893	0	50	ACAA	
Cn1c(=O)oc(=O)c2sccc21	115714437	ZBOLUTGJASWHGP-UHFFFAOYSA-N	183.188	0.553	0	50	ACAA	
CC[S@@](C)(=N)=O	139934474	VGQYFOJSWJEAII-LURJTMIESA-N	107.178	0.683	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCN[C@H]1C(C)C	209552800	FVMWZFYLHQWVAQ-SFYZADRCSA-N	171.240	0.794	0	50	ACAA	
O=C(O)[C@@]12OCCC[C@@H]1C2(F)F	407985945	UDPRWNCDCYXBRH-NJGYIYPDSA-N	178.134	0.885	0	50	ACAA	
O=C(O)c1cc2cccnc2c(=O)o1	526059862	YJIUZCRJXDMVST-UHFFFAOYSA-N	191.142	0.886	0	50	ACAA	
OC[C@@]1(C2CCOCC2)CCNC1	1535326813	CNSKIRZKOHJHLH-SNVBAGLBSA-N	185.267	0.385	0	50	ACAA	
CCC[C@]1(CO)CNCC[C@H]1O	1800408283	CRMJZRPIRABCHM-RKDXNWHRSA-N	173.256	0.119	0	50	ACAA	
COC(=O)C1=CN2CCC1CC2	519645	SDEKJEJGZPSNFT-UHFFFAOYSA-N	167.208	0.769	0	50	ACAA	biogenic
Cc1cc(C)c[n+]([O-])c1	1561164	SSTLCMOZTCLOLQ-UHFFFAOYSA-N	123.155	0.937	0	50	ACAA	in-vitro
N[C@@H]1CCC[C@@H](N)C1	2026988	GEQHKFFSPGPGLN-PHDIDXHHSA-N	114.192	0.215	0	50	ACAA	in-vitro
O=C(O)Cc1nccs1	2389519	YXTMFYBABGJSBY-UHFFFAOYSA-N	143.167	0.770	0	50	ACAA	in-vitro
COC(=O)CCNCCCN(C)C	2565647	WQKFFWPHFBTKLF-UHFFFAOYSA-N	188.271	0.091	0	50	ACAA	
O=C(N[C@H]1CCNC1)C(F)(F)F	2577056	MWYCOIQCRXURNA-BYPYZUCNSA-N	182.145	0.027	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCOC1	4529613	BOTREHHXSQGWTR-SCSAIBSYSA-N	116.116	0.108	0	50	ACAA	in-vitro
NC(=O)c1cnc(Cl)cn1	6091417	GFEFMHWOSWUJSO-UHFFFAOYSA-N	157.560	0.229	0	50	ACAA	in-vitro
CN1CCC[C@H]1CC(=O)O	14684371	WQGHBXNTZFIOSX-LURJTMIESA-N	143.186	0.555	0	50	ACAA	
CC(C)n1cnnc1[C@H](C)N	15080801	BFMMTUZSEYHRNP-LURJTMIESA-N	154.217	0.879	0	50	ACAA	in-vitro
C[C@H]1CN(CCN)C[C@@H](C)O1	22921531	GLOJLKCUVTZRFO-OCAPTIKFSA-N	158.245	0.054	0	50	ACAA	in-vitro
CC(C)NC(=O)n1ccnc1	32628648	VFVHCGBPLHLWLU-UHFFFAOYSA-N	153.185	0.849	0	50	ACAA	in-vitro
O=Cc1cn(-c2ncccn2)cn1	33414759	LCRBOCRJBFMASO-UHFFFAOYSA-N	174.163	0.475	0	50	ACAA	
OC1CC(F)(F)C1	44830686	BFLCYDVYEGKWSQ-UHFFFAOYSA-N	108.087	0.776	0	50	ACAA	in-vitro
NC1CCC2(CCC(=O)N2)CC1	91305680	ZSUJRZJQVMYCTE-UHFFFAOYSA-N	168.240	0.537	0	50	ACAA	in-vitro
Brc1ccc2nncn2n1	98181301	PLKMDCDKXTVNBB-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	
CN1[C@H]2CC[C@@H]1C[C@@H](O)C2	100019971	CYHOMWAPJJPNMW-RNLVFQAGSA-N	141.214	0.604	0	50	ACAA	biogenic,in-vivo
CO[C@@H]1CCc2n[nH]c(=O)cc2C1	164306162	PRXDNZDPLWUZOC-SSDOTTSWSA-N	180.207	0.274	0	50	ACAA	
CO[C@H]1CCN(c2cncc(N)n2)C1	234991039	GPAXYMAPOWMYAZ-ZETCQYMHSA-N	194.238	0.284	0	50	ACAA	
O=C(O)[C@@H]1NCC[C@@H]1[C@@H]1CCCO1	238855448	RUTFSUOGFWWRBL-GJMOJQLCSA-N	185.223	0.228	0	50	ACAA	
O=C(O)[C@]12CCO[C@H]1CCOC2	536959494	JQOZAJDRJPOZKZ-XPUUQOCRSA-N	172.180	0.267	0	50	ACAA	
Cn1c(=O)n(C)c2ccccc21	73681	NOJXCBIUEXCLMZ-UHFFFAOYSA-N	162.192	0.877	0	50	ACAA	in-vitro
Nc1cccnc1	967327	CUYKNJBYIJFRCU-UHFFFAOYSA-N	94.117	0.664	0	50	ACAA	in-vitro
COc1ccc(N)c(O)c1	2510157	AOWNYDDZDLTCGB-UHFFFAOYSA-N	139.154	0.983	0	50	ACAA	in-vitro
COCn1ccc(C(=O)O)n1	2537567	IAXSBZCOEZTYDX-UHFFFAOYSA-N	156.141	0.185	0	50	ACAA	
CCOC(=O)[C@H](N)CC(C)C	2556616	QIGLJVBIRIXQRN-SSDOTTSWSA-N	159.229	0.923	0	50	ACAA	in-vitro
Cc1nccn1CCO	5836878	JJWKKSUCSNDHNJ-UHFFFAOYSA-N	126.159	0.184	0	50	ACAA	in-vitro
CC(=O)NCc1ccncc1	11535644	MZCVTBJXTMEQLJ-UHFFFAOYSA-N	150.181	0.718	0	50	ACAA	
COc1ccc([C@H](N)CCO)cc1O	12649983	OXSZTNZUDMWDOJ-MRVPVSSYSA-N	197.234	0.783	0	50	ACAA	in-vitro
C[C@H]1CCNCC1=O	21987920	DBNFGZAIYRBSIE-YFKPBYRVSA-N	113.160	0.185	0	50	ACAA	
COc1ccc2c(c1)CNC2=O	44068845	VVXUPZRABQQCKL-UHFFFAOYSA-N	163.176	0.939	0	50	ACAA	in-vitro
O=C(O)c1cc2ncncc2[nH]1	82404729	DRSPZIPMDQBSMG-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
OCc1cc(-c2cccnc2)n[nH]1	84122103	KTDQXYBGZACTFW-UHFFFAOYSA-N	175.191	0.964	0	50	ACAA	in-vitro
O=C(O)[C@]12CC[C@H]1CCN2	142074812	IZJBSGSUFIFGNE-FSPLSTOPSA-N	141.170	0.213	0	50	ACAA	
Nc1nc2c(F)cccn2n1	238606705	OKZKUMNBFJSQTA-UHFFFAOYSA-N	152.132	0.451	0	50	ACAA	in-vitro
N[C@H]1C[C@H](Cn2cncn2)C1	1536220419	HSBDIERXOJWHKI-LJGSYFOKSA-N	152.201	0.015	0	50	ACAA	
COC(=O)[C@H](CCN)c1cn[nH]c1	1857778205	OALRNTZNQHPARF-SSDOTTSWSA-N	183.211	0.015	0	50	ACAA	
CNC(=O)c1nccc2ccn(C)c12	1875321304	CLASLMXFHAPDJR-UHFFFAOYSA-N	189.218	0.933	0	50	ACAA	
Cc1cc(C(N)=O)no1	401316	KBOSIRPMGVGOEP-UHFFFAOYSA-N	126.115	0.082	0	50	ACAA	in-vitro
C1CCNC1	1690615	RWRDLPDLKQPQOW-UHFFFAOYSA-N	71.123	0.370	0	50	ACAA	endogenous,in-man
O=C1Cc2ccccc2CN1	4202815	MGZGPQCRWVOGFE-UHFFFAOYSA-N	147.177	0.859	0	50	ACAA	in-vitro
Cn1ccnc1CNC[C@H]1CCCO1	4243958	YAFGOFIYGXZPAA-SECBINFHSA-N	195.266	0.689	0	50	ACAA	
O=C(O)COC[C@H]1CCCCO1	4992756	DHQDMQIHHQMTMU-SSDOTTSWSA-N	174.196	0.657	0	50	ACAA	in-vitro
COC(=O)c1cnco1	6661648	JGJDORZNOSWWDS-UHFFFAOYSA-N	127.099	0.461	0	50	ACAA	in-vitro
CC(C)CCN1C[C@H](C(=O)O)CC1=O	6883264	SPCHGSSOWADNDH-MRVPVSSYSA-N	199.250	0.966	0	50	ACAA	in-vitro
Cc1c[nH]c(=S)[nH]c1=O	8602963	ZLAQATDNGLKIEV-UHFFFAOYSA-N	142.183	0.741	0	50	ACAA	in-vitro
Nc1ccc([C@@H](N)CCO)cc1	12648148	SCFUGEWKEVDJDU-VIFPVBQESA-N	166.224	0.651	0	50	ACAA	in-vitro
Cc1cc(C)nc(Nc2ncn[nH]2)n1	18266495	MMSIVQIXXGYBPC-UHFFFAOYSA-N	190.210	0.955	0	50	ACAA	
O=c1[nH]cnc2ccncc12	20981121	RADMRAMXLLLVGG-UHFFFAOYSA-N	147.137	0.318	0	50	ACAA	in-vitro
CC[C@@H]1CNCCN1C	21953064	AWZLXVAPLHUDSY-SSDOTTSWSA-N	128.219	0.300	0	50	ACAA	in-vitro
COc1ccccc1C(=O)C(=O)O	25557913	RGOJMRLSECAMJM-UHFFFAOYSA-N	180.159	0.963	0	50	ACAA	in-vitro
COc1ccc2nc(=O)[nH]cc2c1	34191713	IUQPNHYCLQPISC-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	
NCCC12CCCN1CCC2	34478846	GSROTWURVBARHL-UHFFFAOYSA-N	154.257	0.964	0	50	ACAA	in-vitro
NCCNCCc1ccncc1	39712803	JLKUJTQWPMGUME-UHFFFAOYSA-N	165.240	0.172	0	50	ACAA	
O=c1[nH]c2ccccc2n1CO	71773007	LTYSLJOZKJMYBE-UHFFFAOYSA-N	164.164	0.279	0	50	ACAA	
Nc1nccn2cccc12	113737398	QPMSUQLAGSJGRX-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	
CC(C)(C)n1ncc2c1CCNC2=O	238151811	MFURXLSDVMGIEV-UHFFFAOYSA-N	193.250	0.924	0	50	ACAA	
CCOC(=O)[C@]1(CN)C[C@@H]1C1CC1	238286458	ZMRAWICYJTYOHU-SCZZXKLOSA-N	183.251	0.925	0	50	ACAA	
CCCNC(=O)NC[C@](C)(N)CC	725254881	IJBISFHXLRITPE-SECBINFHSA-N	187.287	0.823	0	50	ACAA	
C[C@]12CO[C@H](C1)[C@H](N)C2	1857783882	HYEFHBJEQFOHGH-FSDSQADBSA-N	127.187	0.513	0	50	ACAA	
O=C(O)C[C@@H]1NC(=O)c2ccccc21	309654	ARVSJYVMPQBCTL-QMMMGPOBSA-N	191.186	0.946	0	50	ACAA	in-vitro
CC(=O)O[C@@H](C)C(=O)O	389739	WTLNOANVTIKPEE-VKHMYHEASA-N	132.115	0.023	0	50	ACAA	
NC[C@H](O)c1ccccc1	403284	ULSIYEODSMZIPX-QMMMGPOBSA-N	137.182	0.679	0	50	ACAA	endogenous,in-man
CNC1=N[C@H]2CCCC[C@@H]2O1	1694106	BHOYTPLTOGANMK-BQBZGAKWSA-N	154.213	0.903	0	50	ACAA	
O=c1[nH]c(O)nc2ncccc12	1703681	JQPYINKVAWEQDQ-UHFFFAOYSA-N	163.136	0.024	0	50	ACAA	in-vitro
CC(C)(C)ON	2168687	KKVUFSINQFSJNK-UHFFFAOYSA-N	89.138	0.675	0	50	ACAA	in-vitro
Cc1nc(C=O)[nH]c1C	12956343	BOXPJRBSLSQXKA-UHFFFAOYSA-N	124.143	0.839	0	50	ACAA	in-vitro
Cc1nccc(C=O)n1	20442771	BXHGNAADUUXBKK-UHFFFAOYSA-N	122.127	0.598	0	50	ACAA	in-vitro
CC1(C)C[C@H]1CN	21953296	FPMPHZAUZKHZNK-YFKPBYRVSA-N	99.177	0.991	0	50	ACAA	in-vitro
NC1CCN([C@@H]2CCC[C@H]2O)CC1	37689487	KSEWRJQNDCCSEU-NXEZZACHSA-N	184.283	0.323	0	50	ACAA	
c1nnc([C@@H]2CCCNC2)[nH]1	42040982	IZHAMQUVVWJULL-ZCFIWIBFSA-N	152.201	0.272	0	50	ACAA	in-vitro
COC(=O)[C@H](N)C(C)(C)C	55345588	WCYLIGGIKNKWQX-YFKPBYRVSA-N	145.202	0.533	0	50	ACAA	in-vitro
COC(=O)c1ccnc(C=O)c1	82046673	FLXVRBSKKVMMQQ-UHFFFAOYSA-N	165.148	0.681	0	50	ACAA	in-vitro
c1cn([C@H]2CCNC2)cn1	91241682	WHQNOBWFVDSYOK-ZETCQYMHSA-N	137.186	0.418	0	50	ACAA	
O=C(O)CC1CC(=O)C1	98090847	KFBADNJELGIOTE-UHFFFAOYSA-N	128.127	0.440	0	50	ACAA	in-vitro
CC(=O)C1C(=O)CCCC1=O	100068139	CHNXDYRMRBQOEF-UHFFFAOYSA-N	154.165	0.514	0	50	ACAA	in-vivo
O=C1N[C@@H](C(F)F)CO1	117849443	KPGYPWXVADQHRR-UWTATZPHSA-N	137.085	0.360	0	50	ACAA	
Cc1ccc(N)nc1C(=O)O	226059924	QAUXOXHWEABBCD-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	
CC(=O)NCC[N@]1NC12CCCC2	1857524840	GUSIREGCEMJPEQ-LBPRGKRZSA-N	183.255	0.213	0	50	ACAA	
Cc1ccc2nc(O)cc(=O)n2c1	81467	CCUYODITTCTRAL-UHFFFAOYSA-N	176.175	0.709	0	50	ACAA	
C[C@H]1C[C@@H](C)OC1=O	393405	IYJMJJJBGWGVKX-CRCLSJGQSA-N	114.144	0.958	0	50	ACAA	
Cn1cccc(C(=O)O)c1=O	967500	DFAQSHLYVFQOJM-UHFFFAOYSA-N	153.137	0.084	0	50	ACAA	in-vitro
CCOC(=O)N1C(=O)C=CC1=O	1559108	XUXSQROIUORWRI-UHFFFAOYSA-N	169.136	0.068	0	50	ACAA	in-vitro
CCCCNc1nc(=O)[nH]nc1C	1810498	KGNDAUXAQQSFOB-UHFFFAOYSA-N	182.227	0.685	0	50	ACAA	
Cc1cc(C)nc(NC#N)n1	2558600	IOQKVEQARXJQKM-UHFFFAOYSA-N	148.169	0.986	0	50	ACAA	
CCn1cc(Cn2cc(N)cn2)cn1	2578483	OTUVHSWCORQIAE-UHFFFAOYSA-N	191.238	0.730	0	50	ACAA	in-vitro
Cc1occ(C(=O)O)c1C(=O)O	4228063	DMVWTHJBGHANLQ-UHFFFAOYSA-N	170.120	0.984	0	50	ACAA	in-vitro
OCCCn1cccn1	9280638	PMKIEDXXIYUBKC-UHFFFAOYSA-N	126.159	0.266	0	50	ACAA	in-vitro
O=C1Cc2cccnc2N1	14984260	ZXSQEZNORDWBGZ-UHFFFAOYSA-N	134.138	0.576	0	50	ACAA	in-vitro
O[C@@H]1CCc2nccn2C1	18554785	QBXYDBADRJEYEN-ZCFIWIBFSA-N	138.170	0.190	0	50	ACAA	
NCCC1CC1	19045367	ZOGZOXRETBBBJI-UHFFFAOYSA-N	85.150	0.745	0	50	ACAA	in-vitro
Cc1nc(CNC(C)C)no1	19089796	PVGPTGOCYTVTGP-UHFFFAOYSA-N	155.201	0.876	0	50	ACAA	in-vitro
CC(C)C(N)=S	19264665	NPCLRBQYESMUPD-UHFFFAOYSA-N	103.190	0.929	0	50	ACAA	in-vitro
c1cc([C@@H]2CCCN2)ncn1	19686456	AXENJVBPOZAZTL-ZETCQYMHSA-N	149.197	0.901	0	50	ACAA	in-vitro
NC(=O)c1cc2ccccc2nc1N	19890815	GXZOXGRLLFZVGF-UHFFFAOYSA-N	187.202	0.916	0	50	ACAA	in-vivo
N[C@@H](NC=O)C(Cl)(Cl)Cl	19899178	OVNMLLDTMRZBRY-REOHCLBHSA-N	191.445	0.387	0	50	ACAA	
C[C@@H](N)c1ccno1	20417858	NEUUDZFNGAFNIO-SCSAIBSYSA-N	112.132	0.694	0	50	ACAA	in-vitro
C1CN[C@H](CN2CCCC2)C1	38193753	YLBWRMSQRFEIEB-VIFPVBQESA-N	154.257	0.834	0	50	ACAA	in-vitro
CC(C)(C)OCC(N)=O	43639432	XCJWDLNZICURGW-UHFFFAOYSA-N	131.175	0.287	0	50	ACAA	in-vitro
CCOC(=O)c1nc(C)n(C)c1N	44589912	XZWYTSIHYNHIIB-UHFFFAOYSA-N	183.211	0.487	0	50	ACAA	
CCOC(=O)c1cc[nH]c(=O)c1	47202880	BTLPIHZIMJTFNH-UHFFFAOYSA-N	167.164	0.552	0	50	ACAA	in-vitro
C[C@@H](N)C1CCOCC1	66054995	WMPAKQDIADKRAQ-ZCFIWIBFSA-N	129.203	0.760	0	50	ACAA	in-vitro
Nc1cccc(-n2nccn2)c1	81991141	YKEAQCXIDHBMLM-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
O=C1O[C@@H]2C[C@H]3C[C@H]1[C@H]2C3	100687847	ARGGOKUVIPUXPJ-MVIOUDGNSA-N	138.166	0.958	0	50	ACAA	
CCN1C[C@H]2C[C@H]1CN2	148085723	JHJSEBFGEBLLQN-RQJHMYQMSA-N	126.203	0.052	0	50	ACAA	in-vitro
C[C@@H](CS(N)(=O)=O)C1CC1	156966286	LAUCIYJYESWXEB-YFKPBYRVSA-N	163.242	0.321	0	50	ACAA	
COC(=O)c1conc1C(C)(C)N	225615571	FGWZYWMASUOKCT-UHFFFAOYSA-N	184.195	0.655	0	50	ACAA	
CC1(CO)N=N1	238173690	RIFDUEMPDUTSHB-UHFFFAOYSA-N	86.094	0.161	0	50	ACAA	
O=C(O)[C@H]1C[C@](O)(c2cccnc2)C1	238860535	ZUNVUCWJGXXNMS-WKFQBHICSA-N	193.202	0.764	0	50	ACAA	
C=CC(=O)N[C@H]1CCC[C@@H]1C(=O)NC	863970146	BIZLHSWQDOMEOL-YUMQZZPRSA-N	196.250	0.203	0	50	ACAA	
C=CC(=O)N1C[C@@H]2COC[C@@]2(C)C1	863970625	PHIGQXNCTGZFOG-PSASIEDQSA-N	181.235	0.667	0	50	ACAA	
CNC[C@@H](O)c1ccc(O)c(OC)c1	56626	JWJCTZKFYGDABJ-SECBINFHSA-N	197.234	0.654	0	50	ACAA	endogenous,investigational
NC(=O)c1sccc1N	159923	BKDZTJNNXCNSCK-UHFFFAOYSA-N	142.183	0.429	0	50	ACAA	in-vitro
CCCc1nn(C)c(C(N)=O)c1N	168940	PZMXDLWWQHYXGY-UHFFFAOYSA-N	182.227	0.054	0	50	ACAA	in-vitro
COc1cccc(C[C@H](N)C(=O)O)c1	3679855	XTXGLOBWOMUGQB-VIFPVBQESA-N	195.218	0.650	0	50	ACAA	in-vitro
O[C@@H]1CC[C@H]2CCCN[C@@H]2C1	3683740	CFYDLDXIZVAABZ-IWSPIJDZSA-N	155.241	0.899	0	50	ACAA	
CC(C)(C)/C=C1\NC(=O)NC1=O	5383541	FOYBKPAYLXDDCL-PLNGDYQASA-N	168.196	0.756	0	50	ACAA	
NS(=O)(=O)c1ccc(C=O)cc1	6092824	PCPUKVSTMLHXQF-UHFFFAOYSA-N	185.204	0.147	0	50	ACAA	
O=C(O)c1cccnc1O	8698121	UEYQJQVBUVAELZ-UHFFFAOYSA-N	139.110	0.485	0	50	ACAA	in-man
C[C@H]1CC2C[C@H](C)C(=O)N2C1=O	27553689	VCVOSMKSUIWFPH-WDSKDSINSA-N	167.208	0.790	0	50	ACAA	
COC(=O)[C@H](O)[C@@H](N)c1ccccc1	34380925	WZPZWAQKLOPJEL-DTWKUNHWSA-N	195.218	0.220	0	50	ACAA	
CC(=O)OCCN(C(C)=O)C(C)C	71773861	AJSUZRAFMDXSBG-UHFFFAOYSA-N	187.239	0.806	0	50	ACAA	
OC[C@@]12COC[C@@H]1C2	115843139	XSWOPLJKFIQKGK-WDSKDSINSA-N	114.144	0.015	0	50	ACAA	in-vitro
CCOC(=O)c1ncn2ccncc12	167400000	SBTSHTIBWNYTDN-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	
Cc1cnn(CCF)c1N	223252245	VYNJEABTNWWBRK-UHFFFAOYSA-N	143.165	0.743	0	50	ACAA	
OC[C@@H]1[C@@H]2[C@H]3C=C[C@@H](O)[C@@H]1C=C[C@H]32	257346510	NEXMZJXVUAYNDM-ZBJKAAEASA-N	178.231	0.574	0	50	ACAA	
C[C@@]1(CO)CC(F)(F)CN1	261509088	ZRYXDNDJJKCPSS-YFKPBYRVSA-N	151.156	0.366	0	50	ACAA	
C[C@@H]1CC[C@H](N2CCNC[C@H]2C)CN1	669382549	MLRJTDRUKLKNPO-MXWKQRLJSA-N	197.326	0.421	0	50	ACAA	
C=CC(=O)N[C@@]1(C(N)=O)CCC[C@H]1C	1875366431	IXXWJHSNJWBRIA-XCBNKYQSSA-N	196.250	0.333	0	50	ACAA	
Nc1ccc(C(=O)NCC(=O)O)cc1	119344	HSMNQINEKMPTIC-UHFFFAOYSA-N	194.190	0.083	0	50	ACAA	endogenous,fda
O=C(O)C(=O)Cc1ccccc1	901485	BTNMPGBKDVTSJY-UHFFFAOYSA-N	164.160	0.883	0	50	ACAA	endogenous,in-man
CCNC[C@@H](O)CNC(C)(C)C	2490466	OGEHZSOBFBYBCJ-MRVPVSSYSA-N	174.288	0.345	0	50	ACAA	
N=C(N)c1ccc(CC(=O)O)cc1	2599210	SSGFEOFDJDCDCI-UHFFFAOYSA-N	178.191	0.598	0	50	ACAA	in-vitro
CC(=O)C(=O)OCC(C)C	5441327	WFERWTFFEKELDJ-UHFFFAOYSA-N	144.170	0.775	0	50	ACAA	
NCc1ccc(C(=O)O)cc1	12359009	QCTBMLYLENLHLA-UHFFFAOYSA-N	151.165	0.844	0	50	ACAA	in-man
N[C@H](CCc1ccccn1)C(=O)O	12360600	SJRUMPBLRJLYRM-MRVPVSSYSA-N	180.207	0.426	0	50	ACAA	
CC(=O)N[C@H](C(=O)O)C(C)(C)C	12505196	WPPXAQGLXQAVTE-ZCFIWIBFSA-N	173.212	0.622	0	50	ACAA	in-vitro
Nc1nc(C2CC2)n[nH]1	18194322	UKNDNCZZVHGBJQ-UHFFFAOYSA-N	124.147	0.264	0	50	ACAA	in-vitro
Cc1cc(=O)c(O)cn1C	33961392	BHUURRZNXRDROF-UHFFFAOYSA-N	139.154	0.399	0	50	ACAA	in-vitro
Clc1ncc2c(n1)CNC2	35269965	VJPICIAGVDFWEO-UHFFFAOYSA-N	155.588	0.733	0	50	ACAA	
Nc1nccc(Cl)c1N	40448798	APGDUAJEMRMIJU-UHFFFAOYSA-N	143.577	0.899	0	50	ACAA	in-vitro
C[C@]12CC=CC[C@@H]1C(=O)N2	45069776	KEYUNMLOHMXYFZ-SVRRBLITSA-N	137.182	0.841	0	50	ACAA	
O=C(NC1CC1)c1ccc[nH]1	71791751	ZOJVWKPLKZVSLQ-UHFFFAOYSA-N	150.181	0.907	0	50	ACAA	in-vitro
c1cc2n(n1)CCCO2	142650281	IASRYLKZYZPWRV-UHFFFAOYSA-N	124.143	0.666	0	50	ACAA	in-vitro
Cc1nccnc1F	143155996	AEKHOJOXEWKHCD-UHFFFAOYSA-N	112.107	0.924	0	50	ACAA	
CC1(O)CC2(CNC2)C1	230555955	DIBKPCOOJLLKDM-UHFFFAOYSA-N	127.187	0.121	0	50	ACAA	in-vitro
O=C1N[C@@H]2C3CCC(CC3)[C@H]12	238661328	MIDMNEYYOFWETB-RLXKETGRSA-N	151.209	0.921	0	50	ACAA	
C[C@]1(C(=O)O)C[C@@]12C[C@@]2(C)C(=O)O	239125187	KBRFBMYJZWMKBM-HRDYMLBCSA-N	184.191	0.962	0	50	ACAA	
CC(C)n1ccc(NC(N)=O)n1	300851690	LXYVTTHKNAHLEJ-UHFFFAOYSA-N	168.200	0.955	0	50	ACAA	
O[C@H]1CCC[C@H]2CC[C@H]1N2	307398728	YZHPNLKMTQIAPC-RNJXMRFFSA-N	141.214	0.652	0	50	ACAA	
O=C(O)C[C@@H]1CCNC2(CC2)C1	1535645488	FOSREUKUPHSEFQ-ZETCQYMHSA-N	169.224	0.993	0	50	ACAA	
COC(=O)[C@H]1CCCCC1=O	388459	JEENWEAPRWGXSG-LURJTMIESA-N	156.181	0.919	0	50	ACAA	in-vitro
CC(C)NCC(C)(C)O	409876	SYZDMLOUOSPLHO-UHFFFAOYSA-N	131.219	0.755	0	50	ACAA	in-vitro
CNCCc1ccccn1	1675415	UUQMNUMQCIQDMZ-UHFFFAOYSA-N	136.198	0.844	0	50	ACAA	world
CCCCOC(=O)C=O	1718582	NRYDRJHYTRBBEA-UHFFFAOYSA-N	130.143	0.529	0	50	ACAA	
C[C@@H](CCC(=O)O)CC(=O)O	2032650	SYEOWUNSTUDKGM-YFKPBYRVSA-N	160.169	0.962	0	50	ACAA	endogenous,in-man
CCC1=NCCN1	2040166	QUPKCFBHJFNUEW-UHFFFAOYSA-N	98.149	0.398	0	50	ACAA	in-vitro
CN1CCC[C@@H](C(=O)O)C1	4269129	AYIXGVABNMIOLK-ZCFIWIBFSA-N	143.186	0.413	0	50	ACAA	in-vitro
NC(=O)c1ccc2c(c1)OCCO2	4337041	HZHZDULNPYDZAQ-UHFFFAOYSA-N	179.175	0.557	0	50	ACAA	in-vitro
Nc1nc(Cl)nc2[nH]cnc12	4411053	HBJGQJWNMZDFKL-UHFFFAOYSA-N	169.575	0.589	0	50	ACAA	in-vitro
NC(=O)c1cccnc1F	4775236	GRCLBOGXTPXNPL-UHFFFAOYSA-N	140.117	0.320	0	50	ACAA	in-vitro
C[C@H]1CCNC(=O)CC1	6030748	BXYQVGFHMYTNBX-ZCFIWIBFSA-N	127.187	0.923	0	50	ACAA	
Cn1ccnc1[C@H](N)C1CC1	11848554	UQAHJVSDSGXTPI-SSDOTTSWSA-N	151.213	0.830	0	50	ACAA	in-vitro
CN1CCC[C@@H](CN)C1	12953678	KEDTYNCWGSIWBK-ZETCQYMHSA-N	128.219	0.287	0	50	ACAA	in-vitro
CCc1[nH]c(=O)c(C(=O)O)cc1C	13483719	KELKJKSNDLVFCV-UHFFFAOYSA-N	181.191	0.944	0	50	ACAA	
Cc1nc2ncc(C(=O)O)c(C)n2n1	13638994	QCFVEWTUXVBYFH-UHFFFAOYSA-N	192.178	0.439	0	50	ACAA	in-vitro
CC(=O)N1CCCC1=O	14684424	YLHUPYSUKYAIBW-UHFFFAOYSA-N	127.143	0.155	0	50	ACAA	in-vitro
CC[C@]1(CO)CCCNC1	15635646	XLRLUGYPWYNJGD-QMMMGPOBSA-N	143.230	0.759	0	50	ACAA	in-vitro
CCOCn1ccnc1	16677898	VAJJXKGFPILYBO-UHFFFAOYSA-N	126.159	0.877	0	50	ACAA	
C[C@@]1(O)CCCCNC1	20417513	PCLHMPWNWSQJIK-SSDOTTSWSA-N	129.203	0.511	0	50	ACAA	
COC(=O)[C@H]1CCC(OC)=N1	34769283	LZBWETNXIZOALQ-RXMQYKEDSA-N	157.169	0.367	0	50	ACAA	
O=C1CCCC2(CC2)N1	38212555	CPONDIRBUHQHSM-UHFFFAOYSA-N	125.171	0.819	0	50	ACAA	in-vitro
Cc1cc(N)n(Cc2cnn(C)c2)n1	43664677	IUJIKYYOXICYTE-UHFFFAOYSA-N	191.238	0.556	0	50	ACAA	
CN1C(=O)[C@@H]2CC=CC[C@@H]21	45069920	WIDKLMUZSPAVEX-RQJHMYQMSA-N	137.182	0.793	0	50	ACAA	
OCC1CC2(COC2)C1	95630857	ZTYBBAUKSKWADO-UHFFFAOYSA-N	128.171	0.405	0	50	ACAA	in-vitro
CS(=O)(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	101372911	VOJDCHSWESIWMR-BIIVOSGPSA-N	189.280	0.724	0	50	ACAA	
O=C(O)c1nccc2c1CCNC2	115894337	IXUNBEHOWADIBF-UHFFFAOYSA-N	178.191	0.426	0	50	ACAA	
C[C@@H](CCO)NCc1ccnn1C	118906406	LMMBRTIQEGXMKV-QMMMGPOBSA-N	183.255	0.281	0	50	ACAA	
C[C@@]1(C(F)F)CNCCO1	521399191	NTHFBJKSRHIHEB-LURJTMIESA-N	151.156	0.630	0	50	ACAA	in-vitro
COc1cc(C(N)=O)ccn1	126891	OWHCHZOJASPGLJ-UHFFFAOYSA-N	152.153	0.189	0	50	ACAA	in-vitro
Cc1cc(N)on1	1604212	FNXYWHTZDAVRTB-UHFFFAOYSA-N	98.105	0.565	0	50	ACAA	in-vitro
N[C@@H]1CNc2ccccc2C1	4202455	FBSQFLMMNVFTRT-QMMMGPOBSA-N	148.209	0.982	0	50	ACAA	in-vitro
CCc1[nH]nc(N)c1C	4953860	KPWCURLGTSCHNE-UHFFFAOYSA-N	125.175	0.863	0	50	ACAA	in-vitro
O=C(Nc1cnccn1)C1CC1	6238300	CWDFSLCTOYMPFF-UHFFFAOYSA-N	163.180	0.825	0	50	ACAA	in-vitro
NS(=O)(=O)NC1CCCCC1	13488084	MZIKAPAKGSYEIM-UHFFFAOYSA-N	178.257	0.112	0	50	ACAA	
CCN(C)[C@@H](C)CC(=O)O	19092958	AJHSIMALQUUHLF-LURJTMIESA-N	145.202	0.801	0	50	ACAA	in-vitro
CN1CC[C@@H]2CNCC[C@@H]21	25877056	APQINZAHFHXIRJ-SFYZADRCSA-N	140.230	0.300	0	50	ACAA	in-vitro
NCCNCc1cccc(F)c1	32919586	OPQMQZYIHOTTEL-UHFFFAOYSA-N	168.215	0.874	0	50	ACAA	
C[n+]1ccccc1C1OCCO1	38846392	JIEFMSHHLZZMTP-UHFFFAOYSA-N	166.200	0.557	0	50	ACAA	
CNCCc1noc(C2CC2)n1	42384262	YDSFBCWTCJYRNB-UHFFFAOYSA-N	167.212	0.709	0	50	ACAA	
COC(=O)[C@@H]1C[C@H](C)OC1=O	43763145	SSFOINLQPHQBMJ-WHFBIAKZSA-N	158.153	0.111	0	50	ACAA	
C[C@@H]1CC[C@@H](CO)CN1	72233108	FMYGWFUUVQICDN-RNFRBKRXSA-N	129.203	0.367	0	50	ACAA	in-vitro
COc1nccc(N(C)C)n1	85482224	BNVMODFGYCIDRM-UHFFFAOYSA-N	153.185	0.551	0	50	ACAA	in-vitro
CN1N=C(C(F)(F)F)CC1=O	100017545	SYHYFYSGUQRNRS-UHFFFAOYSA-N	166.102	0.767	0	50	ACAA	in-vitro
CCc1nccn1C	111223806	UINDRJHZBAGQFD-UHFFFAOYSA-N	110.160	0.983	0	50	ACAA	
COC(=O)c1cc(NN)ccc1F	117964924	JNODEGAVTBPWAD-UHFFFAOYSA-N	184.170	0.898	0	50	ACAA	
C[C@]1(CN)CCO1	143196835	MXDPNQXVFYMEEG-RXMQYKEDSA-N	101.149	0.124	0	50	ACAA	
O=C(O)Cc1cc[nH]c(=O)c1	203967755	LSMRYOGIHHCHQD-UHFFFAOYSA-N	153.137	0.002	0	50	ACAA	
N[C@@H]1C[C@H]1CF	219132443	PIOKPDRPYVKYRL-IUYQGCFVSA-N	89.113	0.303	0	50	ACAA	
COC(=O)C12CC(C(C)=O)(C1)C2	238375066	ZFHWXHQNMAFOMH-UHFFFAOYSA-N	168.192	0.919	0	50	ACAA	
Nc1ncc(C2CCNCC2)[nH]1	238615871	LGVFUEOJVDZPHZ-UHFFFAOYSA-N	166.228	0.459	0	50	ACAA	
O=S1(=O)CCN[C@H](C2CCC2)C1	257818955	FGWCVIWKQRVKPQ-QMMMGPOBSA-N	189.280	0.173	0	50	ACAA	
N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2	306518785	HMPCLMSUNVOZLH-RZIIZKHVSA-N	167.252	0.885	0	50	ACAA	
CN1C[C@@H]2[C@H](N)[C@H]3C[C@H]2[C@H]1C3	601012410	FWWVKBVWIPYWGA-KVEIKIFDSA-N	152.241	0.284	0	50	ACAA	
Nc1cn(CCCCO)cn1	685951107	JNBGQJWRXHHZRL-UHFFFAOYSA-N	155.201	0.238	0	50	ACAA	
NS(=O)(=O)[C@@H]1C[C@@H]2CCC[C@H]21	958531744	ZGVCMUNRQPINOG-RRKCRQDMSA-N	175.253	0.464	0	50	ACAA	
C=CC(=O)N1CCN(C(=O)C=C)CC1	1681330	YERHJBPPDGHCRJ-UHFFFAOYSA-N	194.234	0.029	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NC(N)=S	2526551	JKXQTODLIZBUDE-UHFFFAOYSA-N	176.241	0.755	0	50	ACAA	in-vitro
CCCC(=O)N[C@H]1CCOC1=O	4102230	VFFNZZXXTGXBOG-LURJTMIESA-N	171.196	0.218	0	50	ACAA	biogenic,in-vitro
CC(C)CNC(=O)c1nonc1N	4418886	QZTHSYVFESBPIT-UHFFFAOYSA-N	184.199	0.038	0	50	ACAA	in-vitro
CC1=C(C(=O)O)[C@H](C(=O)O)CC1	5500238	PTMAUWQVVHTGHB-RXMQYKEDSA-N	170.164	0.882	0	50	ACAA	
Cc1cc(C(=O)O)cc(O)n1	8615084	NQXYVTIQDNOHFM-UHFFFAOYSA-N	153.137	0.794	0	50	ACAA	biogenic,in-vitro
O=c1[nH]c(=S)[nH]c2c1CCC2	18145977	BKZNWILEYOKDSL-UHFFFAOYSA-N	168.221	0.921	0	50	ACAA	in-vitro
Cc1nn(CCN(C)C)c(C)c1C=O	36868000	GUXUDDUJQJHUPG-UHFFFAOYSA-N	195.266	0.874	0	50	ACAA	
O=c1cc[nH]cc1CCCO	39961306	QUIBROFPPNWBPO-UHFFFAOYSA-N	153.181	0.300	0	50	ACAA	in-vitro
NC(=O)C12C[C@@H]3CC(C[C@H](C3)C1)C2=O	100503454	VZKFGHWXBWYJAH-HAFAMVLSSA-N	193.246	0.867	0	50	ACAA	
O=C(O)[C@@H]1CC2(CCCC2)CN1	116188376	SRXRBNCPSVMKIE-ZETCQYMHSA-N	169.224	0.993	0	50	ACAA	
NC[C@H](CC(=O)O)C(F)F	225413183	DKICLHIPRMMYGM-VKHMYHEASA-N	153.128	0.301	0	50	ACAA	in-vitro
CC(C)(C)[C@@H]1CCN[C@H](C(N)=O)C1	232510349	YSTIRPSJCZJIHY-SFYZADRCSA-N	184.283	0.886	0	50	ACAA	
[O-][n+]1ccc(C(CCO)CCO)cc1	585681211	IGIXLUJFTDREHV-UHFFFAOYSA-N	197.234	0.168	0	50	ACAA	
Cc1nc(CSCC(N)=O)co1	594903505	FFSAEARLBQRSPR-UHFFFAOYSA-N	186.236	0.702	0	50	ACAA	
COc1cc2c(N)n[nH]c2cn1	1772572553	DTAYMFNOAVGEFO-UHFFFAOYSA-N	164.168	0.549	0	50	ACAA	
CCN1CCN=C1NCC(C)(C)OC	1776004562	UCHIWOYVZBLEAA-UHFFFAOYSA-N	199.298	0.693	0	50	ACAA	
C[C@@H]1CC[C@H](S(C)(=O)=O)CN1	1857783340	FMWOPMOAKXEFQZ-RQJHMYQMSA-N	177.269	0.172	0	50	ACAA	
COc1ccc(-n2cnnn2)cc1	55392	AIOWTKRICIGKFJ-UHFFFAOYSA-N	176.179	0.671	0	50	ACAA	
CC(C)C(=O)N(C)C	388614	GXMIHVHJTLPVKL-UHFFFAOYSA-N	115.176	0.731	0	50	ACAA	
c1ccnnc1	1682358	PBMFSQRYOILNGV-UHFFFAOYSA-N	80.090	0.477	0	50	ACAA	in-vitro
COC(=O)CNC(=O)OC(C)(C)C	2168295	PHUZOEOLWIHIKH-UHFFFAOYSA-N	189.211	0.684	0	50	ACAA	in-vitro
COc1oncc1C(=O)O	12650085	OAYYFPLKGYOFKA-UHFFFAOYSA-N	143.098	0.381	0	50	ACAA	
CCN1CCN(C(=O)C2CCC2)CC1	16603335	FQZAYPZIQRRSQY-UHFFFAOYSA-N	196.294	0.951	0	50	ACAA	
CC[C@H](N)c1ccnn1C	19091502	NTGFKUWZGUGTFA-LURJTMIESA-N	139.202	0.830	0	50	ACAA	in-vitro
O=C(O)C(=O)Nc1nccs1	19092904	OPYBRLFGZHVSOI-UHFFFAOYSA-N	172.165	0.166	0	50	ACAA	in-vitro
CCN(C)CCCN	19834733	FRVNYRKFLIOCNF-UHFFFAOYSA-N	116.208	0.287	0	50	ACAA	
CCNC(=O)N1CCC(N)CC1	20608916	XBQGGUMDRALSIE-UHFFFAOYSA-N	171.244	0.139	0	50	ACAA	in-vitro
N[C@H](CO)C1CCC1	34560024	PUBFSGQLWVPDER-ZCFIWIBFSA-N	115.176	0.106	0	50	ACAA	in-vitro
Oc1cc(Cl)cnn1	34936283	NHMLZGFOEYLZEN-UHFFFAOYSA-N	130.534	0.836	0	50	ACAA	in-vitro
CCC[C@@H](N)C(=O)NC(C)C	36872577	YEENMLDVUCFXMT-SSDOTTSWSA-N	158.245	0.638	0	50	ACAA	
C1CN[C@]2(C1)CCNC2	39343585	ITFXDMMGMUVIDF-SSDOTTSWSA-N	126.203	0.102	0	50	ACAA	in-vitro
CN(C)c1cc(CO)ccn1	40864854	UKLPACCDWHFJCT-UHFFFAOYSA-N	152.197	0.640	0	50	ACAA	in-vitro
CC(C)N1CCNC1=O	49585004	RTPNQRLGWKMEEK-UHFFFAOYSA-N	128.175	0.420	0	50	ACAA	in-vitro
Cn1ccc(CN)c1	71495172	ZAOLDHBNVDOBDU-UHFFFAOYSA-N	110.160	0.484	0	50	ACAA	in-vitro
COc1cc(OC)c(CO)cn1	139515520	XVOGFSUJFNJZOG-UHFFFAOYSA-N	169.180	0.591	0	50	ACAA	
CN1C(=O)CC(=O)C1(C)C	197077540	CRHAYGIHWLIQBI-UHFFFAOYSA-N	141.170	0.196	0	50	ACAA	
O=C(O)C(F)(F)CN1CCCC1	212791026	RWHMKRUDZVVMOF-UHFFFAOYSA-N	179.166	0.802	0	50	ACAA	
COCn1nc(C)nc1Cl	216630657	GFKPSDNOKIMTDK-UHFFFAOYSA-N	161.592	0.844	0	50	ACAA	in-vitro
CC(=O)OC[C@@H]1[C@H]2C[C@H]3[C@@H](C2=O)[C@@H]13	257354236	WOAXKTCKJQSLCB-JGKVKWKGSA-N	180.203	0.631	0	50	ACAA	in-vitro
C=CC(=O)N[C@H]1COC[C@@H]1C	575486377	VVEIWXVKWFCTBI-BQBZGAKWSA-N	155.197	0.324	0	50	ACAA	
COC(=O)[C@H](N)C1(C)CC1	642829084	SPXWXIUSRJUCAR-YFKPBYRVSA-N	143.186	0.287	0	50	ACAA	
COc1ccc(C)nn1	1732947	HYTYPAQYQLIQSY-UHFFFAOYSA-N	124.143	0.794	0	50	ACAA	in-vitro
Cc1ncc(C)c(N)n1	3591110	UXKNAXNFIYFMIB-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vivo
Nc1ccccc1-c1nnn[nH]1	4344222	GUCGQKSPWMDAEX-UHFFFAOYSA-N	161.168	0.449	0	50	ACAA	
O=c1cc(O)nc2ccccn12	9242961	VVAVOWMMXLKTHN-UHFFFAOYSA-N	162.148	0.400	0	50	ACAA	
O=C(O)C(=O)CC(=O)c1cccnc1	19850344	PISWNSJFMUGNKU-UHFFFAOYSA-N	193.158	0.308	0	50	ACAA	
CCOC(=O)c1nccnc1N	21299098	IVPKIZXZEISSOJ-UHFFFAOYSA-N	167.168	0.236	0	50	ACAA	
COc1cc(CO)ccn1	29753848	YENBVKZRNXXJSF-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
CC(C)(CCO)CCO	39298656	CFEPFAMBMGCTQM-UHFFFAOYSA-N	132.203	0.777	0	50	ACAA	in-vitro
COC(=O)[C@H]1CNCC[C@@H]1C	39941190	OGSFGBNZYUWVFP-BQBZGAKWSA-N	157.213	0.405	0	50	ACAA	in-vitro
Nc1cc(F)c2oc(=O)[nH]c2c1	62498565	KHSFMCUKXDWJNQ-UHFFFAOYSA-N	168.127	0.842	0	50	ACAA	
C[C@H]1OCC[C@H]1CO	86251265	AIXNAFSAZMLNHH-RITPCOANSA-N	116.160	0.404	0	50	ACAA	in-vitro
C[C@]1(N)CC[C@@H](O)CC1	103537476	KVXJOQDOXLXUSA-KNVOCYPGSA-N	129.203	0.639	0	50	ACAA	
C[C@H]1NCC[C@H]1N1CCOCC1	205361795	ZEIFKQPBVWHIHZ-RKDXNWHRSA-N	170.256	0.069	0	50	ACAA	
CCSc1nc(N)c(N)c(N)n1	206745438	UJQPJAJZBUCJIB-UHFFFAOYSA-N	185.256	0.335	0	50	ACAA	
N[C@@H]1C[C@H]2OCCC[C@@H]12	216583615	VYQRMUFYXHFYSF-RRKCRQDMSA-N	127.187	0.513	0	50	ACAA	in-vitro
CN(C)C(=O)c1ccc(N(C)C)nn1	306286887	GMMYQDZBCKGAJM-UHFFFAOYSA-N	194.238	0.244	0	50	ACAA	
COC[C@H]1C=CCN1	307410086	GJZUFYGFERXOQJ-ZCFIWIBFSA-N	113.160	0.161	0	50	ACAA	
C=CC(=O)N1CCN(C(=O)CC)C1	863970603	OEVMWIFSSUOYMP-UHFFFAOYSA-N	182.223	0.211	0	50	ACAA	
C=CC(=O)N1CC[C@@]12CCOC2	888098812	UXMHVPVTGMNTBF-VIFPVBQESA-N	167.208	0.564	0	50	ACAA	
CC[C@@H](N)[C@]1(O)CCCN(C)CC1	958527965	JVCATNHWTZNECK-ZJUUUORDSA-N	186.299	0.571	0	50	ACAA	
O=C(O)CCNC(=O)C(F)(F)F	1714260	CHQZKOJTYLNXPH-UHFFFAOYSA-N	185.101	0.140	0	50	ACAA	
c1cnn(Cn2cccn2)c1	2168428	WWNSYPVRCNOFJV-UHFFFAOYSA-N	148.169	0.585	0	50	ACAA	
CNC(=O)C(=O)NCc1ccccc1	3072881	FFPIZYFOORIYJJ-UHFFFAOYSA-N	192.218	0.049	0	50	ACAA	
CCOC(=O)[C@H]1CN(CC)CCC1=O	3603501	ZKACXIUSAAGGDH-QMMMGPOBSA-N	199.250	0.460	0	50	ACAA	
CCCCC(=O)Nc1nnn(CC)n1	6308514	UCMPEKHKRJTYIZ-UHFFFAOYSA-N	197.242	0.822	0	50	ACAA	
NCC1(O)CCCC1	11755497	FEALJKFIUQDJAV-UHFFFAOYSA-N	115.176	0.250	0	50	ACAA	in-vitro
COc1ccc([C@@H](N)CO)cc1	12404595	OZNSMUSCZYUFHD-VIFPVBQESA-N	167.208	0.687	0	50	ACAA	in-vitro
O[C@@H]1CC[C@H]2CNC[C@@H]2C1	18504309	DPOLLBMYIRHSRA-BIIVOSGPSA-N	141.214	0.367	0	50	ACAA	in-vitro
N[C@H]1CCN(CC2CC2)C1	22942088	WWZAQUJXWBZQLQ-QMMMGPOBSA-N	140.230	0.429	0	50	ACAA	in-vitro
NCC(=O)c1ccc(O)cc1	33821320	MLKZSLFDXAYSHO-UHFFFAOYSA-N	151.165	0.534	0	50	ACAA	in-vitro
FC1COC1	66340091	ZYHRCFBHAKRMMN-UHFFFAOYSA-N	76.070	0.355	0	50	ACAA	
C[C@]12CNC[C@H]1C2	84308958	DHAYFFGRLUYHGO-RITPCOANSA-N	97.161	0.616	0	50	ACAA	
CO[C@H]1C[C@H](O)C1(C)C	85508497	KPEQWKNUQXHLHA-WDSKDSINSA-N	130.187	0.792	0	50	ACAA	
CN1C(=O)c2ccccc2[C@H]1C(=O)O	140426393	BIVMTTSSHHVTTD-QMMMGPOBSA-N	191.186	0.898	0	50	ACAA	
C[Si](C)(C)CCS(N)(=O)=O	170160963	MZASHBBAFBWNFL-UHFFFAOYSA-N	181.333	0.613	0	50	ACAA	
COC(=O)C1C[C@@H](C)N[C@H](C)C1	197532489	SCSANXWNALCTOF-RNFRBKRXSA-N	171.240	0.936	0	50	ACAA	
O[C@H]1CNCC2(CC2)C1	208915197	PZVHOYQWDXQPIB-ZCFIWIBFSA-N	127.187	0.121	0	50	ACAA	
CNc1ccc2ncc(C(=O)O)n2n1	213594049	ADMPEOZVUFGORK-UHFFFAOYSA-N	192.178	0.469	0	50	ACAA	in-vitro
OCCN1CC[C@@]2(CCCCO2)C1	409433412	YFCCMVUSVSRZNM-JTQLQIEISA-N	185.267	0.624	0	50	ACAA	
COc1ccc([S@](=O)O)nn1	1535370277	UGBOVYXBDAVKFA-UHFFFAOYSA-N	174.181	0.066	0	50	ACAA	
CC(=O)SC[C@@]1(C)CC(=O)N1	1857784503	GVVRZIWADCNEJU-SSDOTTSWSA-N	173.237	0.545	0	50	ACAA	
CS(=O)(=O)[C@H]1CCNC2(CC2)C1	1875370781	DAUBKYVMAIEPJF-ZETCQYMHSA-N	189.280	0.316	0	50	ACAA	
Nc1cccc(C(=O)O)c1O	88619	IQGMRVWUTCYCST-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	world
Cc1cc(C(N)=S)nn1C	158740	JKZIEBRXQNOYPY-UHFFFAOYSA-N	155.226	0.363	0	50	ACAA	
O=C(O)c1ccc(O)cc1C(=O)O	226728	MWRVRCAFWBBXTL-UHFFFAOYSA-N	182.131	0.789	0	50	ACAA	in-vitro
COc1cc(N)ccc1O	335866	MCNBYOWWTITHIG-UHFFFAOYSA-N	139.154	0.983	0	50	ACAA	in-vitro
C[C@@]1(c2ccccc2)CC(=O)NC1=O	404263	UDESUGJZUFALAM-NSHDSACASA-N	189.214	0.991	0	50	ACAA	in-vitro
O=C(O)c1cccc(F)n1	1733806	DIEMCUFYSOEIDU-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
CC(C)CNC(=O)N1CCNC1=O	2033998	SBYAVOHNDJTVPA-UHFFFAOYSA-N	185.227	0.377	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCCO1	12370258	MQAYFGXOFCEZRW-YFKPBYRVSA-N	130.143	0.640	0	50	ACAA	in-vitro
CCOC(=O)[C@](C)(O)C(F)(F)F	16158963	HUCCJSWZXCFGFK-YFKPBYRVSA-N	186.129	0.863	0	50	ACAA	in-vitro
Cc1[nH]c(=O)c(C(=O)O)c(C)c1C	29865931	COJZFUMHUMQNEF-UHFFFAOYSA-N	181.191	0.998	0	50	ACAA	in-vitro
CSc1ncc(N)cn1	39053237	NRJNAXLXHFQYEX-UHFFFAOYSA-N	141.199	0.781	0	50	ACAA	in-vitro
CCn1ccc(N)cc1=O	62715363	QZVGWPPSMAPXHI-UHFFFAOYSA-N	138.170	0.450	0	50	ACAA	in-vitro
CC1=NNC(=O)[C@H](O)C12CCCCC2	66055244	SHXHESHGYKUKMB-QMMMGPOBSA-N	196.250	0.804	0	50	ACAA	
O=c1cc[nH]c(F)c1F	72265976	FOEUCTQDSCGXLK-UHFFFAOYSA-N	131.081	0.653	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@@]12CNC[C@H]1C2	100051835	IJHTZGBRXSYOMG-XCBNKYQSSA-N	198.266	0.873	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(C)C[C@@H](N)C1	103538297	NKIDITHWVZAHFD-WRXNHJIOSA-N	157.213	0.677	0	50	ACAA	
CCOC1(C)CNC1	214656163	ASXVCTNOIKOUIL-UHFFFAOYSA-N	115.176	0.385	0	50	ACAA	in-vitro
CC1(C)C[C@H](CC(=O)O)CN1	221171484	FDPNRYKTLPAQJW-LURJTMIESA-N	157.213	0.849	0	50	ACAA	
C=CC(=O)NCC1=CCCOC1	306597709	ORGWQJSEDAFSTR-UHFFFAOYSA-N	167.208	0.635	0	50	ACAA	
c1nc(NCC2CCSCC2)n[nH]1	408523988	OZJVATLIFQEBPB-UHFFFAOYSA-N	198.295	1.360	0	50	ACAA	
CC(C)(C)[C@H](N)C1(O)CCOCC1	958527892	IGYMNHGHANWMBN-QMMMGPOBSA-N	187.283	0.901	0	50	ACAA	
CC[C@@H](N)[C@@]1(O)CCOC1(C)C	958528444	SKCSDQQHBUCGDZ-APPZFPTMSA-N	173.256	0.654	0	50	ACAA	
C[C@@H]1CN(C)CCC1=O	158393	BGDGMIWDPMJYPP-ZCFIWIBFSA-N	127.187	0.527	0	50	ACAA	
CS(=O)(=O)Nc1cccc(O)c1	363835	DJQWZMOQUBMZGR-UHFFFAOYSA-N	187.220	0.764	0	50	ACAA	in-vitro
CC(C)C(=O)N[C@@H]1CCCNC1=O	405596	WBILPFQZVFQOBB-SSDOTTSWSA-N	184.239	0.037	0	50	ACAA	
C1CC2CCC1N2	1420527	SNZSSCZJMVIOCR-UHFFFAOYSA-N	97.161	0.901	0	50	ACAA	in-vitro
OCCCC1CCN(CCO)CC1	1631208	QCZXNEGHMZUDNS-UHFFFAOYSA-N	187.283	0.463	0	50	ACAA	
COC(=O)[C@H]1CNC[C@@H]1C(C)C	2526863	HDCVOOMNEULPRD-SFYZADRCSA-N	171.240	0.651	0	50	ACAA	in-vitro
CCOC(=O)c1ncco1	2527147	JYQRCIRWXOYCLA-UHFFFAOYSA-N	141.126	0.851	0	50	ACAA	in-vitro
CCOCCC(=N)N	2547258	ANZMGBWGDBBELF-UHFFFAOYSA-N	116.164	0.349	0	50	ACAA	in-vitro
O=C1CCC2(CC1)OCCO2	4261968	VKRKCBWIVLSRBJ-UHFFFAOYSA-N	156.181	0.873	0	50	ACAA	in-vitro
OCc1noc(C2CC2)n1	14988121	OTSUEZKWAUCIHN-UHFFFAOYSA-N	140.142	0.439	0	50	ACAA	in-vitro
O=c1[nH]ccc(O)c1Cl	17111113	IJLSWPCDJFTTSO-UHFFFAOYSA-N	145.545	0.734	0	50	ACAA	in-vitro
CSc1nnc(N)s1	18252372	PCLAZAJARAIGGD-UHFFFAOYSA-N	147.228	0.842	0	50	ACAA	
N[C@H](C(=O)O)C1CCC1	22013239	FZENWFNLDOYYFB-YFKPBYRVSA-N	129.159	0.198	0	50	ACAA	in-vitro
COC(=O)c1cc(=O)c(O)co1	26522480	ZPGGNADHMKRUDT-UHFFFAOYSA-N	170.120	0.132	0	50	ACAA	
O=C1N[C@@H]2CCC[C@@H]2O1	38915847	BYBIMGJXEDBVDP-UHNVWZDZSA-N	127.143	0.647	0	50	ACAA	
N[C@H]1CC[C@H](CO)CC1	100031682	GHUJZOFJZVGTSN-KNVOCYPGSA-N	129.203	0.496	0	50	ACAA	in-vitro
O=C(O)[C@H]1COC2(CCNCC2)C1	150119821	JBRKCQQJLWGEKE-SSDOTTSWSA-N	185.223	0.230	0	50	ACAA	
C[C@@H]1[C@@H](O)C[C@H]2CC[C@H]1N2	211909199	VBTMQFIFKIXYBP-OSMVPFSASA-N	141.214	0.508	0	50	ACAA	in-vitro
Cc1cccnc1SCC(N)=O	215962585	LUYGKUIKVKXNRD-UHFFFAOYSA-N	182.248	0.967	0	50	ACAA	
CO[C@H]1CCN[C@H]1C	257838673	MYIPSYQOUBCKFD-WDSKDSINSA-N	115.176	0.383	0	50	ACAA	
CCOC(=O)c1nnn(C(C)(C)C)n1	261228385	YLSMFHPOPAQWDT-UHFFFAOYSA-N	198.226	0.605	0	50	ACAA	
Cn1cncc1[C@H](N)C(C)(C)O	958528712	SGCRXXAGTRIZTO-ZETCQYMHSA-N	169.228	0.191	0	50	ACAA	
COC1(OC)CC([C@H]2CNC(=O)C2)C1	1772717627	RSLLMZZHDZGOQG-SSDOTTSWSA-N	199.250	0.522	0	50	ACAA	
Cc1nc2cnn(C)c2cc1C(=O)O	1775955022	KBQIRNOCRFAVRT-UHFFFAOYSA-N	191.190	0.975	0	50	ACAA	
CN(C)C[C@H]1[C@H]2CNC[C@]23CC[C@H]1O3	1800411142	GWDSEZAIEGHRRW-LNFKQOIKSA-N	196.294	0.315	0	50	ACAA	
Nc1cc(O)nc2cnccc12	1857783146	UPTIIZPJYMPEFI-UHFFFAOYSA-N	161.164	0.918	0	50	ACAA	
NC(=O)c1c(N)sc2c1CCC2	117721	CIYGFKXNRTYHLB-UHFFFAOYSA-N	182.248	0.918	0	50	ACAA	in-vitro
CCC[C@H](O)CN	1555529	ZRUPXAZUXDFLTG-YFKPBYRVSA-N	103.165	0.106	0	50	ACAA	in-vitro
Cc1cccc(C[C@@H](N)C(=O)O)c1	1653229	JZRBSTONIYRNRI-SECBINFHSA-N	179.219	0.949	0	50	ACAA	in-vitro
O=C(O)C1(O)CCCC1	1692089	JJABOWZNFOCHMN-UHFFFAOYSA-N	130.143	0.376	0	50	ACAA	in-vitro
CC(C)(C)NO	1754610	XWESXZZECGOXDQ-UHFFFAOYSA-N	89.138	0.764	0	50	ACAA	in-vitro
COC(=O)[C@H](Cc1c[nH]cn1)N(C)C	2244319	CDIYETQVUKDKFP-QMMMGPOBSA-N	197.238	0.055	0	50	ACAA	in-vitro
CCOC(=O)C1(O)CC1	2387045	DPMGQZGXWRHYPE-UHFFFAOYSA-N	130.143	0.074	0	50	ACAA	in-vitro
C[C@H]1CN(c2ccccn2)CCN1	4204037	JOONLELIXITVDH-VIFPVBQESA-N	177.251	0.880	0	50	ACAA	
CCN(CC)C(=O)CCN	8700940	PWFPMYPZAVNQQK-UHFFFAOYSA-N	144.218	0.204	0	50	ACAA	in-vitro
Cn1ncnc1[C@H](N)C1CC1	19091737	KMDDVVPUAMQTNR-ZCFIWIBFSA-N	152.201	0.225	0	50	ACAA	
CC(C)C(=O)N1CCC[C@H](N)C1	19093071	TVKJZIJEHHMBTL-QMMMGPOBSA-N	170.256	0.592	0	50	ACAA	in-vitro
CCC(CC)NC(=O)C(=O)O	20204797	JEHWLPWXBVPHNT-UHFFFAOYSA-N	159.185	0.376	0	50	ACAA	
C1CC(C2CNC2)CCO1	23890695	ULQNDLQSKUSZEG-UHFFFAOYSA-N	141.214	0.632	0	50	ACAA	in-vitro
CN(C)C(=O)CC[C@H]1CCCNC1	36757368	WQZWSAVUJCYHMU-SECBINFHSA-N	184.283	0.854	0	50	ACAA	
CNCCNC(C)(C)C	39712269	GKHFZYFZIWRXEJ-UHFFFAOYSA-N	130.235	0.594	0	50	ACAA	
CC[C@]1(CO)CCCN1	49584995	MUDJTIDXZWKQJP-SSDOTTSWSA-N	129.203	0.511	0	50	ACAA	in-vitro
CCCC(=O)N1CC[C@H](N)C1	50228718	LMHKSTWNVUBTEQ-ZETCQYMHSA-N	156.229	0.346	0	50	ACAA	
CC(C)(C)[S@](=O)N1CC12COC2	71766884	FHCANTYZNAHYTO-FFFFSGIJSA-N	189.280	0.533	0	50	ACAA	in-vitro
Nc1ccc(OC2COC2)nc1	71791885	GXZHVDCXCZTPDX-UHFFFAOYSA-N	166.180	0.441	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)O[C@@H]1C(=O)O	170619045	ITNAUSJWXSLGGE-JKUQZMGJSA-N	144.170	0.885	0	50	ACAA	in-vitro
O[C@H]1C[C@H]2CN[C@@H](C1)C2	201197975	SXYRUMFKDAWOPV-XVMARJQXSA-N	127.187	0.119	0	50	ACAA	in-vitro
C[C@@H](CN)C(F)F	211591464	VIJYKDCSCUREMN-VKHMYHEASA-N	109.119	0.846	0	50	ACAA	
COC(=O)[C@@H]1CCCc2nccn21	238334955	QQKBTWBZTHSNAH-ZETCQYMHSA-N	180.207	0.934	0	50	ACAA	
COC(=O)[C@@H]1CC[C@H]2NC=N[C@H]2C1	242473208	FBROKKUQGAKMFP-PRJMDXOYSA-N	182.223	0.328	0	50	ACAA	
O=C(O)C1CC(N2CCOCC2)C1	259869484	XRQRIJMPDUOXLD-UHFFFAOYSA-N	185.223	0.182	0	50	ACAA	
OC[C@@]1(F)CCCNCC1	261507318	HJVKUPFFHSMGCL-SSDOTTSWSA-N	147.193	0.461	0	50	ACAA	
C[C@@H]1CCCC[C@@]12CC(=O)NN2	521399065	WPYDONLBANTSPV-VXNVDRBHSA-N	168.240	0.960	0	50	ACAA	
C=CC(=O)N[C@H]1CCC[C@H]1C(=O)NC	863970145	BIZLHSWQDOMEOL-SFYZADRCSA-N	196.250	0.203	0	50	ACAA	
CC(C)(C)[C@H](N)[C@]1(O)CCCOC1	958528123	MQJMQPMZCZJKSW-WPRPVWTQSA-N	187.283	0.901	0	50	ACAA	
CC(C)[C@H](N)C(=O)O	895099	KZSNJWFQEVHDMF-BYPYZUCNSA-N	117.148	0.054	0	50	ACAA	endogenous,fda
CCOC(=O)[C@H]1CCCN1	2556651	QPNJHVDIRZNKOX-ZCFIWIBFSA-N	143.186	0.302	0	50	ACAA	in-vitro
O=C(N1CCOCC1)C(F)(F)F	3165331	UTPCRKXZUFAUIB-UHFFFAOYSA-N	183.129	0.408	0	50	ACAA	in-vitro
N=C(N)SCc1csc(N)n1	8617634	ZJOZQGURSDEMQX-UHFFFAOYSA-N	188.281	0.852	0	50	ACAA	
COc1nccc(C)c1N	8698247	IEJSXJLVJOGKMB-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
CC[C@@H](C(=O)O)N(C)CC	19092811	ACCMUEPRBWHEEZ-LURJTMIESA-N	145.202	0.801	0	50	ACAA	in-vitro
COC[C@@H](C)NC(=O)c1coc(C)n1	22538477	SBYNDXYIXMSXDK-ZCFIWIBFSA-N	198.222	0.748	0	50	ACAA	
CCN1CCNC[C@@H]1C	22798691	AKCOBIDAJNERRN-ZETCQYMHSA-N	128.219	0.300	0	50	ACAA	in-vitro
COC(=O)C(=O)C(C)(C)C	33506428	NRXFOYAHMBPJEP-UHFFFAOYSA-N	144.170	0.775	0	50	ACAA	in-vitro
CC1(C)CCC(N)(C(N)=O)CC1	70654445	SCEKEGZXSWOPCH-UHFFFAOYSA-N	170.256	0.769	0	50	ACAA	
C[C@@H]1COCC[C@@H]1N	82411734	WFVKNHIDEGYGPD-RITPCOANSA-N	115.176	0.370	0	50	ACAA	in-vitro
NCc1cn2ccncc2n1	82840050	AHZNAUDIACSCFO-UHFFFAOYSA-N	148.169	0.188	0	50	ACAA	
O=C1C[C@@H]2CC=C[C@H]2N1	95743056	KCZDQPANKVXLEA-NTSWFWBYSA-N	123.155	0.451	0	50	ACAA	
Cc1cc(C(=O)O)cc2n[nH]nc12	219490848	XZTFBEJXTQCZOY-UHFFFAOYSA-N	177.163	0.965	0	50	ACAA	
O=C(O)C[C@]1(O)CC[C@H](O)CC1	238760633	LHDVONJKFJRQTI-FKQCQYRASA-N	174.196	0.127	0	50	ACAA	biogenic
C=CC(=O)Nc1cnc(C)nc1	307437858	MEAMATGCHYWYCQ-UHFFFAOYSA-N	163.180	0.910	0	50	ACAA	
CCc1n[nH]cc1N1CCN[C@@H](C)C1	685948321	HPBJDBFUWFEOPJ-QMMMGPOBSA-N	194.282	0.770	0	50	ACAA	
CC(C)C[C@H]1NC(=O)[C@@H](C)NC1=O	402834	DBJPZCJQDRPOME-RNFRBKRXSA-N	184.239	0.036	0	50	ACAA	biogenic,in-vitro
OC1CCCC1	901228	XCIXKGXIYUWCLL-UHFFFAOYSA-N	86.134	0.921	0	50	ACAA	in-vitro
CC1(C)NC(=O)C(C)(C)O1	1622104	UTADHIFAFYGZKD-UHFFFAOYSA-N	143.186	0.648	0	50	ACAA	
CCOC(=O)C(=O)N(CC)CC	1712631	VABKVSWGYZESTA-UHFFFAOYSA-N	173.212	0.418	0	50	ACAA	in-vitro
CNC(=O)C(F)(F)F	1845674	IQNHBUQSOSYAJU-UHFFFAOYSA-N	127.065	0.295	0	50	ACAA	
COC(=O)[C@]1(C)CCCC1=O	2030737	TZHZMYGNHVTEFA-MRVPVSSYSA-N	156.181	0.919	0	50	ACAA	
COC(=O)c1ccnn1C	2534370	CECCPWAWRYFLOA-UHFFFAOYSA-N	140.142	0.207	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1CO	4290896	CIZQKYSGJAQKTI-UHFFFAOYSA-N	140.186	0.529	0	50	ACAA	in-vitro
NC1=NC(=O)[C@@H](c2ccccc2)O1	5279694	NRNCYVBFPDDJNE-SSDOTTSWSA-N	176.175	0.599	0	50	ACAA	world
O=C1N[C@H](C(=O)O)Cc2ccccc21	6114316	YXSGIZSINDRUBG-QMMMGPOBSA-N	191.186	0.426	0	50	ACAA	in-vitro
CNCc1cnc2c(c1)OCCN2C	12370694	SMECUBWISXUYSV-UHFFFAOYSA-N	193.250	0.630	0	50	ACAA	in-vitro
Cc1ccc(OS(N)(=O)=O)cc1	13440957	JGUNVLAWEAPEAA-UHFFFAOYSA-N	187.220	0.577	0	50	ACAA	
O=C(O)CCc1cnccn1	19088345	CLZBRIBNISBKMK-UHFFFAOYSA-N	152.153	0.494	0	50	ACAA	in-vitro
NCc1n[nH]c(-c2ccncc2)n1	19089116	BIZJPAORZHDEEL-UHFFFAOYSA-N	175.195	0.325	0	50	ACAA	in-vitro
NCC1(CN2CCOCC2)CC1	19092019	IVQHZQNJTYWCNZ-UHFFFAOYSA-N	170.256	0.058	0	50	ACAA	in-vitro
NC1=C(c2ccccc2)C(=O)NC1=O	20413662	HQKHABAVAYQTKM-UHFFFAOYSA-N	188.186	0.013	0	50	ACAA	
C1CO[C@H]2CCNC[C@@H]2C1	24181150	QVUHVUAMDYNYRF-YUMQZZPRSA-N	141.214	0.775	0	50	ACAA	in-vitro
CNCCc1cnn(C)c1	49585021	RZMAEKCTXKHDQA-UHFFFAOYSA-N	139.202	0.182	0	50	ACAA	in-vitro
CN(C)CCC(C)(C)N	72232736	XJZJEGHBTQCDKG-UHFFFAOYSA-N	130.235	0.675	0	50	ACAA	
O=C(O)CN1C(=O)OCC12CC2	261507698	LHTIQPRLZDOMBL-UHFFFAOYSA-N	171.152	0.056	0	50	ACAA	
NCCOc1ccc(F)c(C(=O)O)c1	705914169	VIPRFSMFKNLURW-UHFFFAOYSA-N	199.181	0.861	0	50	ACAA	
CN(C)[C@H]1CNCC12CCOCC2	958538009	OUYYUJPIDUSKEP-VIFPVBQESA-N	184.283	0.317	0	50	ACAA	
CC1(C)CNC(=O)[C@@H]2CCO[C@@H]2C1	1535645583	JLZWJCIUHWQXAI-HTQZYQBOSA-N	183.251	0.938	0	50	ACAA	
O[C@@H]1CCN[C@@H]2CC[C@H]12	1857780008	SVALBLDPKVJOCR-RRKCRQDMSA-N	127.187	0.119	0	50	ACAA	
O=c1[nH]c2ccsc2c(=O)o1	159975	QHTTXSWWWSYDRY-UHFFFAOYSA-N	169.161	0.543	0	50	ACAA	in-vitro
CNc1nccc(N)n1	331866	FZRFGFQUXQUVAS-UHFFFAOYSA-N	124.147	0.101	0	50	ACAA	in-vitro
CC(C)(Br)C(N)=O	1594672	WTRIMJTZOOLIFZ-UHFFFAOYSA-N	166.018	0.645	0	50	ACAA	in-vitro
N[C@@H](CCCCC(=O)O)C(=O)O	1594926	JUQLUIFNNFIIKC-YFKPBYRVSA-N	175.184	0.043	0	50	ACAA	endogenous,in-man
CCOC(=O)[C@@H](F)C(C)=O	1614535	SHTFQLHOTAJQRJ-YFKPBYRVSA-N	148.133	0.477	0	50	ACAA	in-vitro
CNCc1nccn1C	2559719	YFSZWZHEKIMAJJ-UHFFFAOYSA-N	125.175	0.140	0	50	ACAA	in-vitro
N[C@H]1CC(=O)N(c2ccccc2)C1	6096784	UDKJUMSGHZGQEH-QMMMGPOBSA-N	176.219	0.751	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCN(C(=O)C2CC2)C1	11891203	GIEHYCZYCZPMNY-MRVPVSSYSA-N	197.234	0.720	0	50	ACAA	in-vitro
COCCn1nccc1C(=O)O	12396427	NSBGYSNAQPJLCA-UHFFFAOYSA-N	170.168	0.228	0	50	ACAA	in-vitro
O[C@H]1CCCCC[C@H]1O	18098749	DCYPPXGEIQTVPI-KNVOCYPGSA-N	130.187	0.672	0	50	ACAA	
C[C@@H](N)c1ccnnc1	83591682	KUXWBGLSIGPVNA-RXMQYKEDSA-N	123.159	0.496	0	50	ACAA	in-vitro
CC1(C)C[C@H](N)CC[C@@H]1O	116748645	WZDISXGBYPFZIO-RQJHMYQMSA-N	143.230	0.885	0	50	ACAA	
COC(=O)[C@@H]1C(=O)Nc2ccccc21	141033572	UISRSSRLHUXCQX-QMMMGPOBSA-N	191.186	0.895	0	50	ACAA	
CCCC[C@H]1CNC(=O)CN1	218622865	ZMWODWIJSDESIA-ZETCQYMHSA-N	156.229	0.265	0	50	ACAA	
N[C@@H]1CC[C@H]2CC[C@H]1OC2	685939331	AJPGPURBPUNETK-XLPZGREQSA-N	141.214	0.903	0	50	ACAA	
Cc1nsnc1C(=O)N1CC=CC1	1857686773	GZJFNBMYFVGEHL-UHFFFAOYSA-N	195.247	0.859	0	50	ACAA	
COC(=O)C1CC2(CC[C@@H](CN)O2)C1	1857783849	ACGKVEDAIILCHU-ZCUBBSJVSA-N	199.250	0.446	0	50	ACAA	
NC(=O)c1cccc(Cl)n1	283724	GIVBFKYXAXLZBT-UHFFFAOYSA-N	156.572	0.834	0	50	ACAA	in-vitro
CC1(C)COC(CCO)OC1	389805	HYGOOWUTSBFURW-UHFFFAOYSA-N	160.213	0.768	0	50	ACAA	
O=C(Nc1nnn[nH]1)C1CCCCC1	484207	PBCORYRBSZRUEG-UHFFFAOYSA-N	195.226	0.719	0	50	ACAA	
CCOC(=O)C1=CCCNC1	3631062	DBJSKLKTQJMDTJ-UHFFFAOYSA-N	155.197	0.469	0	50	ACAA	
N[C@@H](CC(=O)O)c1ccco1	4240798	YIKVKIOGYSPIMP-YFKPBYRVSA-N	155.153	0.754	0	50	ACAA	in-vitro
CC[C@@H](CO)OC	5651140	IPUDBCXGMBSQGH-YFKPBYRVSA-N	104.149	0.404	0	50	ACAA	in-vitro
COc1ccc([C@H](N)CO)c(OC)c1	6658308	XNLFQEYMRQGUGF-SECBINFHSA-N	197.234	0.696	0	50	ACAA	in-vitro
CC(C)N1CCO[C@@H](CC(=O)O)C1	19091358	ROJYKBWAOQGTHB-QMMMGPOBSA-N	187.239	0.570	0	50	ACAA	
C[C@@H](C(=O)O)n1cccc1C=O	20447610	UCFYTGMADQFCTL-LURJTMIESA-N	167.164	0.946	0	50	ACAA	
N[C@H]1CCOc2cccnc21	20974565	WBEVIMZYSNHMAN-LURJTMIESA-N	150.181	0.864	0	50	ACAA	in-vitro
Nc1ncc(Br)nn1	34531030	WIBIPFPOGMLYJQ-UHFFFAOYSA-N	174.989	0.216	0	50	ACAA	
CNC(=O)c1cc(C2CC2)[nH]n1	57476739	OZZIUOIFDIOJTJ-UHFFFAOYSA-N	165.196	0.647	0	50	ACAA	
c1nn(C2CCOCC2)c2c1CNC2	95725448	AUWYHCZBHUQJSD-UHFFFAOYSA-N	193.250	0.838	0	50	ACAA	in-vitro
O[C@@H]1[C@H](O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	104044577	AYFITXXXKCZALT-RKOJMGJASA-N	152.193	0.160	0	50	ACAA	
Cc1cccc2c1[C@H](O)C(=O)N2	143829953	RMWYLIYSSGZTJQ-QMMMGPOBSA-N	163.176	0.981	0	50	ACAA	
COC[C@]1(O)CCCNCC1	145928720	PHGVBHXNDOCRGU-QMMMGPOBSA-N	159.229	0.137	0	50	ACAA	
OC[C@@H]1CC2(CCNCC2)CO1	199835203	GHDGYXGAYAYPOG-QMMMGPOBSA-N	171.240	0.137	0	50	ACAA	
O=C1N[S@](=O)c2ccccc21	250533327	MWXVFRCOTFIJSP-LLVKDONJSA-N	167.189	0.453	0	50	ACAA	in-vitro
C[C@@H]1[C@@H](N)C1(F)F	409429325	CDWNPGMBMMFBCF-PWNYCUMCSA-N	107.103	0.599	0	50	ACAA	
CCOC(=O)[C@H](N)C(C)C	407036	BQIVJVAZDJHDJF-ZCFIWIBFSA-N	145.202	0.533	0	50	ACAA	in-vitro
CC(C)NC=O	1700387	KVTGAKFJRLBHLU-UHFFFAOYSA-N	87.122	0.141	0	50	ACAA	in-vitro
COCc1nnc(S)s1	2511075	SKGOKGMZDMGZAM-UHFFFAOYSA-N	162.239	0.973	0	50	ACAA	
COC(=O)c1ccc(C=O)o1	8728864	KDPOOUQFAUOHHX-UHFFFAOYSA-N	154.121	0.879	0	50	ACAA	in-vitro
COCCNCc1cnn(C)c1	11920299	QTJBDRHCCNCVDW-UHFFFAOYSA-N	169.228	0.156	0	50	ACAA	in-vitro
Cn1ncc(Cl)c1N	34154281	KBQPYSOTIJRDQC-UHFFFAOYSA-N	131.566	0.656	0	50	ACAA	in-vitro
CC(C)[C@@H](CN)C(=O)O	34743467	UUQYMNPVPQLPID-RXMQYKEDSA-N	131.175	0.302	0	50	ACAA	in-vitro
Nc1ncncc1Cl	39052643	LQNBBHICRUONJT-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
NC(=O)[C@H](O)C(Cl)(Cl)Cl	71773034	HXOKXACLXYMLIT-SFOWXEAESA-N	192.429	0.203	0	50	ACAA	
NCCC[C@H]1CC[C@H](C(=O)O)O1	145178030	CBFBFIYBRJOLRQ-NKWVEPMBSA-N	173.212	0.358	0	50	ACAA	
CC1(C)OCC[C@@H]1CN	168562991	XRRWKRFQOQOCCB-ZCFIWIBFSA-N	129.203	0.760	0	50	ACAA	
C[C@@]1(C(=O)O)CCCS1(=O)=O	196829054	PAFFRZYIBZKWRJ-LURJTMIESA-N	178.209	0.038	0	50	ACAA	
N[C@@H]1COCC(F)(F)C1	222508632	RQKUDMMYRXKFBS-BYPYZUCNSA-N	137.129	0.369	0	50	ACAA	
O[C@@H]1CCC2(CNC2)C1	238709558	JVEMDMMDFHXQSB-ZCFIWIBFSA-N	127.187	0.121	0	50	ACAA	
C[C@@H]1NC[C@@H]1F	307065739	UXEHOOOMCCXWNZ-IMJSIDKUSA-N	89.113	0.316	0	50	ACAA	
O=C1COCC(=O)N1C1CCCCC1	334162635	DFPBBJDCLOWLSE-UHFFFAOYSA-N	197.234	0.705	0	50	ACAA	
NCC1C[C@@H]2CC[C@H](C1)S2(=O)=O	585138846	PPRZSPJEQGEAPE-IEESLHIDSA-N	189.280	0.301	0	50	ACAA	
CCOC(=O)C12CC(C)(CN1)C2	642859764	FFPUEHIFZHJJFL-UHFFFAOYSA-N	169.224	0.692	0	50	ACAA	
CC(C)C[C@@H](N)[C@@]1(O)CCOC1	958528553	QKHPZDOOURNZPT-RKDXNWHRSA-N	173.256	0.511	0	50	ACAA	
C[C@@H]1COC(=O)O1	2041090	RUOJZAUFBMNUDX-GSVOUGTGSA-N	102.089	0.542	0	50	ACAA	in-man
CCC[C@@H](O)C(=O)OCC	2046082	MQGTZMCASHTGBJ-ZCFIWIBFSA-N	146.186	0.711	0	50	ACAA	in-vitro,metabolite
O=C1CNc2cc(C(=O)O)ccc2N1	2456190	USNYVKDHRBGXCZ-UHFFFAOYSA-N	192.174	0.749	0	50	ACAA	in-vitro
CC(=O)c1ccnn1C	2536627	UXNMMULCZUAIHE-UHFFFAOYSA-N	124.143	0.623	0	50	ACAA	in-vitro
Nc1nc(-c2cccnc2)n[nH]1	3723177	USTVEFNDQUIZNC-UHFFFAOYSA-N	161.168	0.449	0	50	ACAA	in-vitro
Cc1ccc(C[C@H](N)C(=O)O)c(O)c1	4796108	LYZUELBLUFTYAN-QMMMGPOBSA-N	195.218	0.655	0	50	ACAA	
N[C@H]1CC(=O)N(Cc2ccccc2)C1	11920011	ZBULGGJXBMLOKD-JTQLQIEISA-N	190.246	0.746	0	50	ACAA	in-vitro
NCCOc1ccc(C(N)=O)cc1	20271538	MHIAMONBYDFGFO-UHFFFAOYSA-N	180.207	0.123	0	50	ACAA	
Cc1cn2nc(N)ccc2n1	39048308	YGYLUBAECATVQW-UHFFFAOYSA-N	148.169	0.620	0	50	ACAA	
O=C1COc2cccc(O)c2N1	40448536	RVBZJDZYVVGTTH-UHFFFAOYSA-N	165.148	0.723	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCn2nccc2C1	84312897	KUJZRPUKHKFPJV-LURJTMIESA-N	166.180	0.530	0	50	ACAA	
O=C(O)c1cncc2nc[nH]c12	89203346	RMQNAJSTWKWBBU-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
Clc1ccnc2ncnn12	95760873	LLQWUYRNYQZFHK-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	
CCC(=O)N1Cc2c[nH]nc2C1	144684880	RFRZTGGDEMGZHP-UHFFFAOYSA-N	165.196	0.662	0	50	ACAA	
O=C(O)[C@@H]1CNC[C@H](C(F)(F)F)C1	213035964	FYCAOBWFMRWJHV-CRCLSJGQSA-N	197.156	0.859	0	50	ACAA	
COC(=O)[C@@H](OC)c1cccnc1	224879266	DYEYZEJWGCIOTE-QMMMGPOBSA-N	181.191	0.942	0	50	ACAA	
C[C@@H]1CN([C@@H]2CC[C@H]2C(=O)O)CCO1	251717464	JTNPODXSHIFYSQ-IWSPIJDZSA-N	199.250	0.570	0	50	ACAA	
OC[C@@H]1[C@H]2[C@H]3C=C[C@H]1[C@H](O)C=C[C@H]32	257346508	NEXMZJXVUAYNDM-JXVKQMKBSA-N	178.231	0.574	0	50	ACAA	
N[C@H]1C[C@H]2C[C@H]1C[C@H]2O	306145917	VUTVKXUAPAJONV-BNHYGAARSA-N	127.187	0.105	0	50	ACAA	in-vitro
COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(N)=O	307482209	LTMNRSNPGZTFFM-RULNZFCNSA-N	195.218	0.083	0	50	ACAA	
NC[C@@H]1C[C@@H]2CCC[C@H]2O1	584883706	IGFFNPSUQAREPD-BIIVOSGPSA-N	141.214	0.903	0	50	ACAA	
O=c1cnc(-c2ccc(F)nc2)c[nH]1	669378555	GOTKLYNMHLJOLY-UHFFFAOYSA-N	191.165	0.971	0	50	ACAA	
N[C@H](C1CC1)[C@]1(O)CCCOC1	958527496	ANRBLEWDJNUBDZ-BDAKNGLRSA-N	171.240	0.265	0	50	ACAA	
CC(C)[C@@H](N)[C@@]1(O)CCN(C)C1	958527585	AGTCTBBLSXQNPL-RKDXNWHRSA-N	172.272	0.036	0	50	ACAA	
C[C@@H]1C[C@H](C(=O)O)CCS1(=O)=O	1772717678	WJGPPSANQXLPMY-PHDIDXHHSA-N	192.236	0.284	0	50	ACAA	
C[C@@H](CN)[C@@H](F)C(=O)O	1772718233	ZDIYIUYHQGBXKC-IUYQGCFVSA-N	135.138	0.004	0	50	ACAA	
O=C(O)c1ccc(O)cc1O	388544	UIAFKZKHHVMJGS-UHFFFAOYSA-N	154.121	0.796	0	50	ACAA	endogenous,in-man
C[C@@H]1C[C@@H]1C(=O)O	1766073	AYEGPMGNMOIHDL-DMTCNVIQSA-N	100.117	0.727	0	50	ACAA	in-vitro
O=C1OC[C@H]2C=CC[C@@H]12	2548483	XYRFGFRTVXZAIU-PHDIDXHHSA-N	124.139	0.736	0	50	ACAA	
CNCCCCN1CCOCC1	19089829	JCDQWSPFGGIJDO-UHFFFAOYSA-N	172.272	0.318	0	50	ACAA	in-vitro
C[C@@H](N)c1nc(C2CC2)no1	20023223	UGYSUKNDXWQRIC-SCSAIBSYSA-N	153.185	0.967	0	50	ACAA	in-vitro
c1cc(C2CNC2)ncn1	23894232	MHOUSAQYMWHVNZ-UHFFFAOYSA-N	135.170	0.163	0	50	ACAA	in-vitro
NC(=S)c1cocn1	30677885	FLQJZCFWXSBVDA-UHFFFAOYSA-N	128.156	0.309	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCc2nccn2C1	34413928	CGQWLRYEFCJWMN-SSDOTTSWSA-N	180.207	0.619	0	50	ACAA	in-vitro
CCc1noc(O)n1	39206214	XDAARBVMIPYNNG-UHFFFAOYSA-N	114.104	0.338	0	50	ACAA	in-vitro
CCn1c(=O)[nH]c2ccsc2c1=O	45949981	HUEBFGBGMMUSMO-UHFFFAOYSA-N	196.231	0.771	0	50	ACAA	
C[C@H]1C[C@H](C(=O)O)CCN1	82409498	OSHLFUFMLXAGMN-NTSWFWBYSA-N	143.186	0.459	0	50	ACAA	
COC(=O)c1ccnc(N(C)C)n1	88189400	UCUNSYUGWARJPP-UHFFFAOYSA-N	181.195	0.329	0	50	ACAA	
Cn1c(=O)[nH]c2ncnc(Cl)c21	98179740	LBJNNYQNAUVPGR-UHFFFAOYSA-N	184.586	0.310	0	50	ACAA	in-vitro
N[C@@H]1[C@@H](CO)[C@H]2C=C[C@H]1C2	117833160	PDEGCYLJROJFDB-XAMCCFCMSA-N	139.198	0.128	0	50	ACAA	
CCC[C@H]1C(=O)Nc2ncnn2C1=O	129029506	VHYSBYOHEXHMSN-YFKPBYRVSA-N	194.194	0.287	0	50	ACAA	
C=CC(=O)N[C@@H]1CCO[C@@H]1C	133450681	HYGSDGLUZFUHSI-RNFRBKRXSA-N	155.197	0.466	0	50	ACAA	
CO[C@H](C(=O)O)C1CCNCC1	149088359	RKPIWBBFIWZFQI-ZETCQYMHSA-N	173.212	0.086	0	50	ACAA	
CC(C)CCNC(=O)NC[C@H](C)O	170600082	BFVDVMQUMVHALX-QMMMGPOBSA-N	188.271	0.713	0	50	ACAA	
CC(C)[C@@H]1COC2(COC2)N1	238186114	ZXYFEVUPAKTUDN-ZETCQYMHSA-N	157.213	0.357	0	50	ACAA	
O=C1N[C@@H](C2CC2)[C@@]12CCCO2	238854779	PIPPXYYKUIIFFE-CBAPKCEASA-N	167.208	0.444	0	50	ACAA	
C[C@]12CC[C@](C)(C1)[C@H](C(=O)O)N2	263622719	AFRILVWLFJHNMS-ZQARSLAVSA-N	169.224	0.992	0	50	ACAA	
NC[C@@H]1CCC[C@]2(CCOC2)O1	306408580	NGIAWBNUAPEYNH-DTWKUNHWSA-N	171.240	0.673	0	50	ACAA	
C[C@@H](O)c1cccc[n+]1C	392601	VBBMNOCFPQTZOX-SSDOTTSWSA-N	138.190	0.564	0	50	ACAA	
Cc1cc(F)ccc1S(N)(=O)=O	404226	NNYVGGHJPLSSRQ-UHFFFAOYSA-N	189.211	0.782	0	50	ACAA	in-vitro
Cc1[nH]nc(O)c1CC(=O)O	539064	PHEYRMKCBVDPSN-UHFFFAOYSA-N	156.141	0.051	0	50	ACAA	in-vitro
N[C@@H](c1ccccc1)P(=O)(O)O	1643275	ZKFNOUUKULVDOB-SSDOTTSWSA-N	187.135	0.822	0	50	ACAA	biogenic,in-vitro
NCc1ccc(C(N)=O)cc1	3394334	JKIHDSIADUBKPU-UHFFFAOYSA-N	150.181	0.244	0	50	ACAA	in-vitro
C[C@H]1CN(CCC(=O)O)C[C@@H](C)O1	4502684	LVBUHTVOMGQXPA-OCAPTIKFSA-N	187.239	0.570	0	50	ACAA	in-vitro
Cc1ccc(S(=O)(=O)O)c(C)n1	12404634	BLFGITBDEIUSLI-UHFFFAOYSA-N	187.220	0.945	0	50	ACAA	in-vitro
CN(C)CCN(C)C1CCNCC1	22926532	OJSYQVSXEGDEID-UHFFFAOYSA-N	185.315	0.232	0	50	ACAA	in-vitro
NC[C@@H](O)CC(F)(F)F	26896260	KZNGMHZLGGFBIH-VKHMYHEASA-N	143.108	0.258	0	50	ACAA	
C[C@@H](O)c1cccnn1	34496943	REKAZYZDOBKGMH-RXMQYKEDSA-N	124.143	0.530	0	50	ACAA	
Nc1cnc2sccn2c1=O	35021752	IQHJKDWYKJZXPO-UHFFFAOYSA-N	167.193	0.338	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@H](C)NC1	77011649	AJUGGHOVBBTHCD-RNFRBKRXSA-N	157.213	0.548	0	50	ACAA	in-vitro
F[C@@H]1CCNC[C@H]1F	95743218	BQWQIGWFVSNAHY-RFZPGFLSSA-N	121.130	0.656	0	50	ACAA	
CCOC(=O)c1cn(C)cc1N	116540528	NFVGJZDNJXXAIC-UHFFFAOYSA-N	168.196	0.784	0	50	ACAA	
CCOC(=O)[C@@H]1CCC(=O)CC1=O	141725225	WBQFRYDJJOVKLZ-SSDOTTSWSA-N	184.191	0.488	0	50	ACAA	
NC12CCC(O)(CC1)C2	143326376	FTMKUIWPAZOFBC-UHFFFAOYSA-N	127.187	0.393	0	50	ACAA	
COC(=O)[C@H]1C[C@H](C)N[C@H](C)C1	306312404	SCSANXWNALCTOF-RNLVFQAGSA-N	171.240	0.936	0	50	ACAA	in-vitro
OC[C@]12CCNC[C@@H]1C2(F)F	307387747	FCBIOWUGSABRIA-NTSWFWBYSA-N	163.167	0.224	0	50	ACAA	
O=Cc1ncnc2c1OCCO2	1875389835	RDULPMFKBQWLBL-UHFFFAOYSA-N	166.136	0.060	0	50	ACAA	
CC1(C)C[C@H](C(N)=O)C(C)(C)N1	155933	POAGFQOGFRYOFM-ZCFIWIBFSA-N	170.256	0.638	0	50	ACAA	in-vitro
COC(C)(OC)OC	391831	HDPNBNXLBDFELL-UHFFFAOYSA-N	120.148	0.599	0	50	ACAA	in-vitro
O[C@H]1CCC2C1C1CC[C@H](O)C21	392975	CFYUQSXXJZGPEE-QLHQWBLOSA-N	168.236	0.774	0	50	ACAA	
O=C1CCC[C@@H]2O[C@@H]12	1571654	QKOHEJBTNOEACF-WDSKDSINSA-N	112.128	0.507	0	50	ACAA	in-vitro
O=C1Nc2cc(F)ccc2C1=O	1632357	CWVFOAVBTUHQCZ-UHFFFAOYSA-N	165.123	0.961	0	50	ACAA	in-vitro
CCOC(=O)NC1CCNCC1	2518294	JIRHHWNUZXRDHN-UHFFFAOYSA-N	172.228	0.485	0	50	ACAA	in-vitro
Cc1nn(CC(=O)O)cc1Cl	2549474	GKOXLQBPFJJJGU-UHFFFAOYSA-N	174.587	0.930	0	50	ACAA	in-vitro
CCOC(=O)CNC(=O)C(F)(F)F	3111162	OKCDXJWEZHVZJP-UHFFFAOYSA-N	199.128	0.228	0	50	ACAA	
CN(C)[C@H](CO)[C@@H](O)c1ccccc1	4823989	UMSLXKMPZZNDCQ-MNOVXSKESA-N	195.262	0.643	0	50	ACAA	
CN1C(=O)CN[C@@H]1C(C)(C)C	8700371	OJQPHIZTBKZOTI-ZETCQYMHSA-N	156.229	0.420	0	50	ACAA	in-vitro
O=[S@](O)C1CC1	15442065	SJNAEBWOVPMUKS-UHFFFAOYSA-N	106.146	0.371	0	50	ACAA	
c1ccc([C@H]2CNCCO2)nc1	19686860	FJJYSUQONMBDJJ-SECBINFHSA-N	164.208	0.743	0	50	ACAA	in-vitro
O=Cc1cn2c(n1)SCC2	29753875	JSUDYMLJEPHJCU-UHFFFAOYSA-N	154.194	0.801	0	50	ACAA	
CCn1cnc(C(=O)O)c1	34445707	GWKQLHRGJVYPOJ-UHFFFAOYSA-N	140.142	0.601	0	50	ACAA	
CC[C@@H]1C[C@@H]1N	39348467	GAZWKJNMLLGPKV-UHNVWZDZSA-N	85.150	0.744	0	50	ACAA	
CO[C@](C)(CN)C1CC1	85099769	OHAIVYMIFIKNJS-SSDOTTSWSA-N	129.203	0.760	0	50	ACAA	in-vitro
CCCN1C[C@H]2CNC[C@@H]2C1	88287343	VQPNFKCQRQGJPG-RKDXNWHRSA-N	154.257	0.548	0	50	ACAA	
COC(=O)c1ccc(O)c(NC=O)c1	95495750	BXSAUNCKNBPVNS-UHFFFAOYSA-N	195.174	0.747	0	50	ACAA	
CNc1nc(Cl)ncc1C=O	95630154	XJYGRFRPWJCWEF-UHFFFAOYSA-N	171.587	0.984	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C(=O)CC(=O)C[C@@H]1C	100066353	YOELNWPMMURSQH-XNCJUZBTSA-N	184.191	0.344	0	50	ACAA	
O=S1(=O)C2C=C[C@H]3C1[C@@H]3C=C2	101036742	MSTRSPZTFFNPRT-MIDKJMSJSA-N	168.217	0.524	0	50	ACAA	
FC[C@@H]1CCN1	104631258	FJEHOKRORRMMCC-BYPYZUCNSA-N	89.113	0.318	0	50	ACAA	
N[C@@H](CO)c1nc2cc(O)ccc2[nH]1	161157291	KQSGRDRMWGGZFV-LURJTMIESA-N	193.206	0.261	0	50	ACAA	
CN(C)c1ncnc(N)c1Cl	234239544	NVCRCQKNXXJEPK-UHFFFAOYSA-N	172.619	0.778	0	50	ACAA	
O=C(O)C1(C(=O)N2C[C@H]3C[C@@H]3C2)CC1	306661522	OGQKOCYKXAYWNW-RNFRBKRXSA-N	195.218	0.330	0	50	ACAA	
CSCCNC(=O)c1nccn1C	388265994	CDFOFYVBNAMCLU-UHFFFAOYSA-N	199.279	0.513	0	50	ACAA	
CCCn1cc(CO)n(C)c1=O	536959756	UGQCEYLDGBYHQJ-UHFFFAOYSA-N	170.212	0.089	0	50	ACAA	
CC(C)c1[nH]nc(N)c1C(N)=O	1772718001	OEDUHSHUOVRGKQ-UHFFFAOYSA-N	168.200	0.214	0	50	ACAA	
Nc1ccccc1C(=O)O	47985	RWZYAGGXGHYGMB-UHFFFAOYSA-N	137.138	0.967	0	50	ACAA	in-man,metabolite
O[C@H]1CCC[C@@H](O)C1	394651	RLMGYIOTPQVQJR-OLQVQODUSA-N	116.160	0.282	0	50	ACAA	in-vitro
CCOC(=O)N1CCC(O)CC1	1697315	QABJNOSERNVHDY-UHFFFAOYSA-N	173.212	0.600	0	50	ACAA	in-vitro
O=C(O)[C@@]12CCC[C@@H]1CNC2	4203965	JTTVKCQDFDFKRG-HTRCEHHLSA-N	155.197	0.461	0	50	ACAA	
CNCC(=O)Nc1cc(C)on1	7779433	GMVTWHPJADCECN-UHFFFAOYSA-N	169.184	0.141	0	50	ACAA	in-vitro
CCc1c(C)nc2nc(N)nn2c1O	8569905	DBLAGEVOJNPBAP-UHFFFAOYSA-N	193.210	0.283	0	50	ACAA	
CCOC(=O)CC(=O)[C@@H]1CCCO1	8700379	DVSIOGDCWXTPTK-QMMMGPOBSA-N	186.207	0.688	0	50	ACAA	in-vitro
Cc1ccnc(NN)c1	11567887	FNFPJUDYICAQSZ-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
N[C@H]1CCC[C@@H](O)C1	12953615	NIQIPYGXPZUDDP-NTSWFWBYSA-N	115.176	0.249	0	50	ACAA	in-vitro
c1cc2c(cn1)CCNC2	24190115	KPZPSEIHRIDPKH-UHFFFAOYSA-N	134.182	0.727	0	50	ACAA	in-vitro
C1CCNNCC1	39268050	QPMLSUSACCOBDK-UHFFFAOYSA-N	100.165	0.265	0	50	ACAA	
O=C1CC(F)(F)C1	44830683	DOVLQPYYSCACJX-UHFFFAOYSA-N	106.071	0.985	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C[C@H](O)C1	100084925	KTVUZBJHOAPDGC-OLQVQODUSA-N	144.170	0.320	0	50	ACAA	
FC1(F)CC12CNC2	169798738	GOZDGVBSWAOCMB-UHFFFAOYSA-N	119.114	0.615	0	50	ACAA	in-vitro
CN1CCc2ccc(C(=O)O)nc21	212749831	WAMCYNQGZDZYJS-UHFFFAOYSA-N	178.191	0.772	0	50	ACAA	
NC(=O)[C@@H]1CNC[C@H]1c1ccccc1	221145962	MMWROMFBHFBWDL-VHSXEESVSA-N	190.246	0.475	0	50	ACAA	
BrC1=NO[C@H]2CNC[C@@H]12	253623236	CVJNAACULBNUQZ-DMTCNVIQSA-N	191.028	0.313	0	50	ACAA	
O=C1OC[C@H]2[C@H]3C=C[C@@H](O3)[C@H]12	256504632	KIAQKKYOUVIGII-BDVNFPICSA-N	152.149	0.113	0	50	ACAA	in-vitro
CN1CCN(C2CC(C(=O)O)C2)CC1	258229977	ZJUZVPIAAQWYSP-UHFFFAOYSA-N	198.266	0.097	0	50	ACAA	
CC(C)CNC[C@H](C)O	268971	UGDKQUJYHXHKDT-ZETCQYMHSA-N	131.219	0.613	0	50	ACAA	
COc1cc(C)oc(=O)c1	388336	MTZAUZNQAMNFME-UHFFFAOYSA-N	140.138	0.957	0	50	ACAA	biogenic,in-vitro
OC[C@@H]1CCCCN1	388341	PRAYXGYYVXRDDW-LURJTMIESA-N	115.176	0.121	0	50	ACAA	in-vitro
Cc1ncc(N)nc1C	1700080	JTPCVJQUFYRJES-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
CCCCOC=O	1867147	NMJJFJNHVMGPGM-UHFFFAOYSA-N	102.133	0.960	0	50	ACAA	endogenous,in-man
c1nc(C2CCNCC2)c[nH]1	2577862	NNDJCSXUAYKMAA-UHFFFAOYSA-N	151.213	0.877	0	50	ACAA	
NCCCc1ccccn1	4342608	UGYRJDSEKCYZKI-UHFFFAOYSA-N	136.198	0.973	0	50	ACAA	in-vitro
Cc1nn(C)c2ncc(C(=O)O)cc12	12505414	NMGFHFUUCGHRIZ-UHFFFAOYSA-N	191.190	0.975	0	50	ACAA	in-vitro
O=C1NCCN[C@H]1c1ccc(F)cc1	19088690	WAKCIILEYAIXOR-VIFPVBQESA-N	194.209	0.586	0	50	ACAA	in-vitro
COc1cc(N)c(C(N)=O)cc1OC	20155454	RLWBNRZPIQCPFT-UHFFFAOYSA-N	196.206	0.385	0	50	ACAA	in-vitro
Cc1nonc1CN[C@@H]1CCCOC1	69795258	TZRJVZDADQJYBF-MRVPVSSYSA-N	197.238	0.647	0	50	ACAA	
O=C(O)[C@H]1CC[C@H](O)CC1	100006165	HCFRWBBJISAZNK-OLQVQODUSA-N	144.170	0.622	0	50	ACAA	in-vitro
CC1(C)CN(CCO)CC(C)(C)O1	117951893	QFSMGOXFJZEISJ-UHFFFAOYSA-N	187.283	0.868	0	50	ACAA	
CN[C@H]1C[C@H](C(=O)O)C1	144414739	PUCIFWNOVLZUQE-SYDPRGILSA-N	129.159	0.069	0	50	ACAA	
CC1=C(O)[C@H](C)OC1=O	169611426	YDFWUMWMONMZLA-BYPYZUCNSA-N	128.127	0.764	0	50	ACAA	
O=c1[nH][nH]c(=O)c2cc(F)ccc12	202557231	BYGQXVMMKIJEDD-UHFFFAOYSA-N	180.138	0.356	0	50	ACAA	
Cc1cnn2cc(O)cnc12	238547501	GBBKPZNTHWRGOJ-UHFFFAOYSA-N	149.153	0.743	0	50	ACAA	
COC(=O)Cc1ccc[n+]([O-])c1	259927719	AKWXMHXALCKGLI-UHFFFAOYSA-N	167.164	0.036	0	50	ACAA	
c1nncn1C[C@@H]1CNCC12CCC2	693699561	RJUPSUBVSQEGME-VIFPVBQESA-N	192.266	0.668	0	50	ACAA	
C[C@H](O)C12CCC(CC1)N2	723066291	NHQHTRYEYROCDE-KKMMWDRVSA-N	141.214	0.652	0	50	ACAA	
CC(C)(C)[C@@H](N)C1(O)COC1	958528080	JBMPRZLPYWGLJP-ZCFIWIBFSA-N	159.229	0.121	0	50	ACAA	
NC(=O)[C@H]1C[C@@H]1C1CCOCC1	1775965336	YDUFQMRPLXYMCF-SFYZADRCSA-N	169.224	0.534	0	50	ACAA	
Cc1cnccc1CO	1435953	MWWCRZWOTAOLEX-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
CCSCC[C@H](N)C(=O)O	1532201	GGLZPLKKBSSKCX-YFKPBYRVSA-N	163.242	0.542	0	50	ACAA	in-vivo
CSC[S@@](C)=O	1731100	OTKFCIVOVKCFHR-LURJTMIESA-N	124.230	0.685	0	50	ACAA	in-vivo
CC(C)C[C@H](N)C(=O)O	3645145	ROHFNLRQFUQHCH-YFKPBYRVSA-N	131.175	0.444	0	50	ACAA	endogenous,fda
NC[C@H]1COc2ccccc2N1	5593970	UOBUMUKUDJXGKK-ZETCQYMHSA-N	164.208	0.818	0	50	ACAA	in-vitro
CCOC(=O)Cn1ccnc1	14516311	OITZNDMCFHYWLX-UHFFFAOYSA-N	154.169	0.446	0	50	ACAA	in-vitro
Cc1ccc2nncn2n1	18556011	YGHABLOINYBGJN-UHFFFAOYSA-N	134.142	0.433	0	50	ACAA	
C[C@H]1CCCCN1C(=O)[C@@H](C)N	19436291	FZZIMRQDJKXDFD-JGVFFNPUSA-N	170.256	0.735	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)c1ccccn1	35155236	NAEPNWOYOBQMBP-MRVPVSSYSA-N	180.207	0.645	0	50	ACAA	in-vitro
c1cc2c([nH]1)CCNC2	82411646	YSKQDZSOABYDAG-UHFFFAOYSA-N	122.171	0.660	0	50	ACAA	in-vitro
COC(=O)CC1CC(CO)C1	113613059	CMNZBUFQDZJNHB-UHFFFAOYSA-N	158.197	0.568	0	50	ACAA	
C=CC(=O)NC1(C)CCOCC1	135357778	UNZLZUXWNJBJEY-UHFFFAOYSA-N	169.224	0.858	0	50	ACAA	
NCc1cncn1CCF	211780627	HRZQXZYQFPBCMQ-UHFFFAOYSA-N	143.165	0.311	0	50	ACAA	
CC(C)[C@H]1NC(=O)[C@]12CCCO2	238853754	KSAVLIIUTYGKLS-APPZFPTMSA-N	169.224	0.690	0	50	ACAA	
O[C@]1(CF)CCNC[C@@H]1F	261507187	GIRUODYPRXWZCI-WDSKDSINSA-N	151.156	0.018	0	50	ACAA	
O=C(N=c1cc[nH]cc1)[C@@H]1CCOC1	336360357	IVAOMGXIPARQCK-MRVPVSSYSA-N	192.218	0.479	0	50	ACAA	
O=[S@@]1[C@H]2CCNC[C@H]1CC2	521398845	MWAIPLRRKNQNJW-BRDIYROLSA-N	159.254	0.259	0	50	ACAA	in-vitro
C=CC(=O)N[C@@H]1COC[C@@H]1C	575486379	VVEIWXVKWFCTBI-NKWVEPMBSA-N	155.197	0.324	0	50	ACAA	
C=CC(=O)N1CCO[C@@H]2COCC[C@@H]21	885848292	YELONVAICCOMNJ-DTWKUNHWSA-N	197.234	0.189	0	50	ACAA	
OCCc1nc(C2CC2)n[nH]1	1875325201	TVSBGMVSGGHFSK-UHFFFAOYSA-N	153.185	0.217	0	50	ACAA	
CSc1nc(N)c2c[nH]nc2n1	4353711	CIXWMFJLFKGOND-UHFFFAOYSA-N	181.224	0.657	0	50	ACAA	
NCC[C@@H]1CCCCCC(=O)N1	4956338	AKAQAMXURXDINT-QMMMGPOBSA-N	170.256	0.784	0	50	ACAA	
CC(C)(CO)NCc1cccnc1	5817219	ZYKZTDZNOFYWTF-UHFFFAOYSA-N	180.251	0.942	0	50	ACAA	in-vitro
CCNc1nc(NC(C)C)nc(=O)[nH]1	13540805	NFMIMWNQWAWNDW-UHFFFAOYSA-N	197.242	0.417	0	50	ACAA	in-vitro
CC[C@@H](O)O[C@H](O)CC	13827793	QYSXYAURTRCDJU-WDSKDSINSA-N	134.175	0.460	0	50	ACAA	
CCNC(=O)C1CCNCC1	19803875	KMFMXQYAYHXUJO-UHFFFAOYSA-N	156.229	0.122	0	50	ACAA	in-vitro
CC1(C)C(=O)CCC1=O	31623297	VXVZVJNSRQRUTI-UHFFFAOYSA-N	126.155	0.945	0	50	ACAA	
CN[C@@H](CC(C)C)C(=O)OC	32161195	NYXMJFGTJZTHPT-ZETCQYMHSA-N	159.229	0.794	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC[C@H]1O	34239676	XMPIOOIEGQJDKJ-PHDIDXHHSA-N	144.170	0.320	0	50	ACAA	in-vitro
Nc1cc(C(=O)O)c(O)cc1O	82049789	WCDMNZRFRZYKDG-UHFFFAOYSA-N	169.136	0.378	0	50	ACAA	
NC1(c2cncnc2)CC1	82410906	SESTUDCSHJWAMX-UHFFFAOYSA-N	135.170	0.424	0	50	ACAA	
Cc1nc(C)c(CN)o1	82631341	MGLZYJZFWLCTPZ-UHFFFAOYSA-N	126.159	0.750	0	50	ACAA	in-vitro
OCC1(O)CCC(F)(F)CC1	113180840	UWQNBBJRNAMXKK-UHFFFAOYSA-N	166.167	0.919	0	50	ACAA	in-vitro
C[C@@H]1NCC[S@](=O)[C@H]1C	169721438	JYHRQKWTPCFPJR-WATHFIQWSA-N	147.243	0.115	0	50	ACAA	in-vitro
C=CC(=O)NCc1ncc(C)o1	231642751	GJSLSQVYKMOSIX-UHFFFAOYSA-N	166.180	0.785	0	50	ACAA	
COC(=O)[C@H]1CCN1C[C@H]1CCCO1	241124156	JGADCMRSMTUHQH-RKDXNWHRSA-N	199.250	0.413	0	50	ACAA	
CCN1CCO[C@@H](C(F)F)C1	306291865	UIYQJQDSODOBAI-ZCFIWIBFSA-N	165.183	0.972	0	50	ACAA	
C1CO[C@H](C[C@@H]2CNCCO2)C1	1535631951	HNZVDDUNJTYAOA-DTWKUNHWSA-N	171.240	0.544	0	50	ACAA	
C[C@@]12CC[C@H](O)[C@@H](C1)NC2	1535640433	IGLCYWVHZPSTIP-GJMOJQLCSA-N	141.214	0.509	0	50	ACAA	
N[C@@]12CC[C@@H](C1)OC2	1772716207	YJOCNEVFWOGVQR-WDSKDSINSA-N	113.160	0.267	0	50	ACAA	
OC[C@]1(F)CNC[C@H]1C1CC1	1857780151	OIEODOAQPDBNLD-JGVFFNPUSA-N	159.204	0.316	0	50	ACAA	
O=C1O[C@@H](C(=O)O)Cc2ccccc21	91306	AMDCSPFANXXWQC-MRVPVSSYSA-N	192.170	0.853	0	50	ACAA	biogenic,in-vitro
O=C(O)c1ccoc1C(=O)O	335250	DNXDYHALMANNEJ-UHFFFAOYSA-N	156.093	0.676	0	50	ACAA	in-vitro
CC1(C)OCC(=O)O1	404025	JKUCOZWILDFXMF-UHFFFAOYSA-N	116.116	0.296	0	50	ACAA	in-vitro
COc1c(C)[nH]ccc1=O	404035	GNWSQENQZGWCSW-UHFFFAOYSA-N	139.154	0.692	0	50	ACAA	biogenic,in-vitro
CCSc1nc(N)cc(N)n1	421544	UBGJVBQNURZQEV-UHFFFAOYSA-N	170.241	0.753	0	50	ACAA	in-vitro
CC(=O)N[C@@H]1CCCC[C@H]1NC(C)=O	1685004	MZYLAHHTXWRMOL-NXEZZACHSA-N	198.266	0.570	0	50	ACAA	
CSCC[C@](C)(N)C(=O)O	2169456	ZYVMPHJZWXIFDQ-LURJTMIESA-N	163.242	0.542	0	50	ACAA	in-vitro,metabolite
CC(=O)CC(=O)Nc1nccc(C)n1	2170884	ZRPIIQFTZUBLHR-UHFFFAOYSA-N	193.206	0.703	0	50	ACAA	in-vitro
O=C1CCC[C@H](O)C1	4096053	TWEVQGUWCLBRMJ-YFKPBYRVSA-N	114.144	0.490	0	50	ACAA	in-vitro
N=C(N)[C@H]1CCCO1	4204116	OUAFMLDGDMRISR-SCSAIBSYSA-N	114.148	0.101	0	50	ACAA	in-vitro
O=C([C@@H]1CCCCN1)N1CCCC1	4287463	JEOWANSFPWKXSE-VIFPVBQESA-N	182.267	0.751	0	50	ACAA	in-vitro
CN(C)c1ccc(C(=O)CN)cc1	12471335	FOGZYFNWMAZPMD-UHFFFAOYSA-N	178.235	0.894	0	50	ACAA	in-vitro
O=C(O)c1coc(C(=O)O)c1	15219937	JOTDFEIYNHTJHZ-UHFFFAOYSA-N	156.093	0.676	0	50	ACAA	in-vitro
CCC1=NO[C@@H](C(=O)O)C1	21953059	SSLVFWYSBQXENA-RXMQYKEDSA-N	143.142	0.626	0	50	ACAA	in-vitro
Cc1nn(C)cc1[C@@H](C)O	26546644	JVBBVHIIZKNTEA-ZCFIWIBFSA-N	140.186	0.782	0	50	ACAA	in-vitro
OCC(CO)COCc1ccccc1	38416582	UMRWMXZIGBWCQD-UHFFFAOYSA-N	196.246	0.804	0	50	ACAA	in-vitro
O=C1CC=CCCOC1	39120739	OTGBUIGXBNSQRC-UHFFFAOYSA-N	126.155	0.922	0	50	ACAA	
COC(=O)CCn1cc(C=O)cn1	42384307	VXSYKQAXEHHTDO-UHFFFAOYSA-N	182.179	0.259	0	50	ACAA	in-vitro
COc1nccc(C(OC)OC)n1	79165708	GEIHKDMHTFBNOP-UHFFFAOYSA-N	184.195	0.777	0	50	ACAA	in-vitro
CC(C)(N)Cn1ccnc1	79597266	ZOSADMMSAYQWSZ-UHFFFAOYSA-N	139.202	0.620	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	101106016	NIDNOXCRFUCAKQ-VWDOSNQTSA-N	182.175	0.594	0	50	ACAA	biogenic,in-vitro
O=C(O)[C@@H]1C[C@H]1C1CCNCC1	140367187	VEHXPEXOZWLWCB-JGVFFNPUSA-N	169.224	0.707	0	50	ACAA	
Nc1c(F)cccc1C(=O)C=O	238568545	YADVUERCIHVSFR-UHFFFAOYSA-N	167.139	0.790	0	50	ACAA	
O=C1C[C@H](C(=O)O)[C@@H]2CCCC[C@@H]2N1	250836577	KZIFWTRFOOLYIE-FXQIFTODSA-N	197.234	0.766	0	50	ACAA	
CC(C)NC(=O)N[C@H]1CC[C@H](N)C1	259247908	SKHXUQUMCSQNKB-YUMQZZPRSA-N	185.271	0.574	0	50	ACAA	
COC(=O)c1ccc2ncn(C)c2n1	261028264	FDJOOADUEJFPAX-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	
C[C@]1(CO)CC(F)(F)CN1	261509087	ZRYXDNDJJKCPSS-RXMQYKEDSA-N	151.156	0.366	0	50	ACAA	
N[C@@H]1CCC(F)(F)C[C@H]1O	710010554	DSGREFWTLMOQGZ-RFZPGFLSSA-N	151.156	0.494	0	50	ACAA	
CC(=O)Nc1ncc(C(=O)O)o1	725256587	WNKOXFVSBWUCNB-UHFFFAOYSA-N	170.124	0.331	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2O	1875322957	PSHOQIFFKHFFDP-OSMVPFSASA-N	141.214	0.495	0	50	ACAA	
Cc1nnc2cnc(C(=O)O)cn12	1875358090	IYTCTHUHIDNGSS-UHFFFAOYSA-N	178.151	0.131	0	50	ACAA	
COC[C@@H]1COC(=O)O1	403208	DNSGQMOSYDHNHO-SCSAIBSYSA-N	132.115	0.168	0	50	ACAA	in-vitro
c1ccn2cnnc2c1	1695118	AYSYSOQSKKDJJY-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	in-vitro
CCCNC[C@@H](C)O	2572898	JGILRTUNWCFJOU-ZCFIWIBFSA-N	117.192	0.367	0	50	ACAA	
Nc1ccc2[nH]nc(C(=O)O)c2c1	6658369	ZIFCSVSXHXFOAT-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	in-vitro
O=C(O)[C@@H]1NCCc2cc(O)ccc21	12649941	WQTOOVAQGWLHKC-SECBINFHSA-N	193.202	0.664	0	50	ACAA	in-vitro
O=c1cc(Br)c(O)n[nH]1	17744648	BMASTHFFAMGJKZ-UHFFFAOYSA-N	190.984	0.238	0	50	ACAA	in-vitro
Nc1cnc2[nH]ncc2c1	18556296	OVICNYHPCJRQEY-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
CCOC(=O)C(=O)CC(=O)C1CC1	19046060	MHKXVJFDESXWFH-UHFFFAOYSA-N	184.191	0.488	0	50	ACAA	in-vitro
CCCCN1CCNCC1=O	19089421	JUDAJBQHQJFGTH-UHFFFAOYSA-N	156.229	0.218	0	50	ACAA	in-vitro
Cc1cc(C)n(C[C@H](C)O)n1	37694427	OFOYHXQDBDXZHT-QMMMGPOBSA-N	154.213	0.881	0	50	ACAA	
NC1(COc2ccc(F)cc2)COC1	71654946	WROQMEOUNONLBE-UHFFFAOYSA-N	197.209	0.932	0	50	ACAA	
COC[C@@H](COC(C)=O)OC(C)=O	71772960	DHGBJGAVVUYAID-QMMMGPOBSA-N	190.195	0.128	0	50	ACAA	
COc1cc(C=O)c(OC)nc1OC	77011236	AZWAOPKGKXPHMT-UHFFFAOYSA-N	197.190	0.920	0	50	ACAA	in-vitro
O=C1NCc2cccc(CO)c21	80443231	UXBCBGBDGIYOGX-UHFFFAOYSA-N	163.176	0.422	0	50	ACAA	in-vitro
COC(=O)c1nccc2[nH]cnc12	89203028	AEVKUBOBFVAQDL-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
O=C1CC[C@]2(CCCNC2)O1	91297554	FTYPAOABBVPJML-QMMMGPOBSA-N	155.197	0.446	0	50	ACAA	in-vitro
Cn1ncc2cc(CO)cnc21	95707577	RASCLUNPZHSAMK-UHFFFAOYSA-N	163.180	0.461	0	50	ACAA	in-vitro
CC(C)(O)C(F)(F)CN	149705940	IIGYDTDOGNKCHP-UHFFFAOYSA-N	139.145	0.351	0	50	ACAA	
NC[C@H]1CCC[C@]2(CCOC2)O1	306408584	NGIAWBNUAPEYNH-RKDXNWHRSA-N	171.240	0.673	0	50	ACAA	
CC(C)[C@H]1CNC(=O)[C@H](C(=O)O)C1	521400550	LKPCHHHGMFJZLO-RNFRBKRXSA-N	185.223	0.479	0	50	ACAA	
CC12CNC(CO)(C1)C2	575466470	ZPRYQRLMWOROKJ-UHFFFAOYSA-N	127.187	0.121	0	50	ACAA	
Cc1ccc(N)c(C(N)=O)c1	2585988	LLSGVPKOCZZLTF-UHFFFAOYSA-N	150.181	0.676	0	50	ACAA	in-vitro
COC(=O)Cc1ccc(O)cc1O	5997112	FSSXHUOFRDFPMF-UHFFFAOYSA-N	182.175	0.813	0	50	ACAA	
Cc1nc2c(c(=O)[nH]1)CSCC2	13831221	HRYKZAKEAVZGJD-UHFFFAOYSA-N	182.248	0.868	0	50	ACAA	in-vivo
Oc1nc(Cl)ncc1F	17004699	FHTLMXYURUPWJB-UHFFFAOYSA-N	148.524	0.975	0	50	ACAA	in-vitro
C[C@@H](NN)c1ccncc1	19385725	SVFLSEHOOPBOJD-ZCFIWIBFSA-N	137.186	0.606	0	50	ACAA	in-vitro
CN(C)C1(CN)CCOCC1	19850996	KCLFWPREWYWLTP-UHFFFAOYSA-N	158.245	0.056	0	50	ACAA	in-vitro
Nc1nscc1C(=O)O	22861807	UOLLMKJGLPMRAD-UHFFFAOYSA-N	144.155	0.424	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NC[C@H]1CCN1	34264463	QMZBFSZZEGSSPH-SSDOTTSWSA-N	186.255	0.873	0	50	ACAA	in-vitro
NNC1CCSCC1	42335272	WACNPOBRYRXJPJ-UHFFFAOYSA-N	132.232	0.345	0	50	ACAA	in-vitro
CCOC(C)(C)CN	51957338	HAFKEKWSUKEWIN-UHFFFAOYSA-N	117.192	0.760	0	50	ACAA	
CN1[C@H]2CC[C@H]1CC(=O)C2	100002171	QQXLDOJGLXJCSE-BQBZGAKWSA-N	139.198	0.812	0	50	ACAA	biogenic,in-vitro
O[C@H]1C[C@@H]2CC[C@H](C1)N2	102262888	YYMCYJLIYNNOMK-KVSKUHBBSA-N	127.187	0.262	0	50	ACAA	in-vitro
O[C@H]1C[C@H]2CC[C@H]1NC2	103539030	WTHAVLKCRJPDGR-QYNIQEEDSA-N	127.187	0.119	0	50	ACAA	in-vitro
Nc1ncc2c(C(=O)O)c[nH]c2n1	107336686	PTSQKPOLBAWMKD-UHFFFAOYSA-N	178.151	0.238	0	50	ACAA	
CNC(=O)c1cn(C)nc1C1CC1	202652236	GVEUUVROYBHIIB-UHFFFAOYSA-N	179.223	0.657	0	50	ACAA	
COC(=O)c1cc(N)c(O)cc1F	214395922	KIRNVSHNAMHLNG-UHFFFAOYSA-N	185.154	0.900	0	50	ACAA	
CCOC(=O)[C@]1(CN)C[C@H]1C1CC1	238286476	ZMRAWICYJTYOHU-WPRPVWTQSA-N	183.251	0.925	0	50	ACAA	
O=C(O)CCN1CC[C@H](F)C1	258138084	QUZIRVUEYVUTKG-LURJTMIESA-N	161.176	0.505	0	50	ACAA	
COC(=O)[C@]1(F)CNC[C@H]1C1CC1	689480766	FIZMHYWWYFOCDY-CBAPKCEASA-N	187.214	0.497	0	50	ACAA	
Cc1cc(CO)no1	158682	MDYHWQQHEWDJKR-UHFFFAOYSA-N	113.116	0.475	0	50	ACAA	in-vitro
C[C@H](O)CN1CCCC1	394009	BPYANEJZLUMJNA-ZETCQYMHSA-N	129.203	0.463	0	50	ACAA	in-vitro
CCN(CC)CC(C)=O	1690948	GDXMMBDEMOUTNS-UHFFFAOYSA-N	129.203	0.917	0	50	ACAA	in-vitro
C1CC2(CCN1)OCCO2	1847637	KPKNTUUIEVXMOH-UHFFFAOYSA-N	143.186	0.113	0	50	ACAA	in-vitro
Cc1ccnn1CCCN	2390457	XSPHDDUROPJBIC-UHFFFAOYSA-N	139.202	0.540	0	50	ACAA	in-vitro
Cn1ncc(C(=O)O)c1-n1cccc1	11850957	HVOLMMKQGYDNND-UHFFFAOYSA-N	191.190	0.909	0	50	ACAA	
OCc1cccc(Cn2cncn2)c1	12370299	PZRKSBSNVMSIJI-UHFFFAOYSA-N	189.218	0.819	0	50	ACAA	in-vitro
Cc1cc(C)n2nc(N)cc2n1	19089919	JTTOBYJUZIFSFJ-UHFFFAOYSA-N	162.196	0.928	0	50	ACAA	in-vitro
CCCN[C@H](C)CO	19092661	RBDMEECWQBIBGN-ZCFIWIBFSA-N	117.192	0.367	0	50	ACAA	in-vitro
COc1ccncc1CO	35570008	OUNUFEHYGMCMEM-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
CCN[C@H]1CCN(C)C1	37240270	RPTGTAYSFGXFGV-ZETCQYMHSA-N	128.219	0.300	0	50	ACAA	in-vitro
CCOC(=O)NCC(OC)OC	58825254	LBLQPBVEGKLIEU-UHFFFAOYSA-N	177.200	0.351	0	50	ACAA	in-vitro
NC1(COc2ccccc2)COC1	71654966	WSPIRYONDNDLGN-UHFFFAOYSA-N	179.219	0.793	0	50	ACAA	
CNc1ccn(C)n1	86780564	KHWXEOSBFOWCJU-UHFFFAOYSA-N	111.148	0.462	0	50	ACAA	in-vitro
Nc1nc2c(Cl)nccn2n1	112958502	AKEJQBRNKKIWIQ-UHFFFAOYSA-N	169.575	0.360	0	50	ACAA	
O=S(=O)(CF)c1ccccn1	238684428	KCKYDPXAKVBJHE-UHFFFAOYSA-N	175.184	0.782	0	50	ACAA	
O[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H]3[C@@H]1[C@H]5[C@H]24	239562687	KSRRHRNTPWNNTN-BZOMSIMQSA-N	148.205	0.735	0	50	ACAA	
N=[S@]1(=O)CCCC2(C1)OCCO2	1772771455	FRWFPUFMCSOYSG-LBPRGKRZSA-N	191.252	0.570	0	50	ACAA	
O=C(CCc1cc[nH]n1)N1CCCC1	2325776222	BCLXXFJNYAVFAQ-UHFFFAOYSA-N	193.250	0.965	0	50	ACAA	
C[C@H]1CCO[C@](C)(CO)O1	397805	HPDZUSDRJNTSBQ-BQBZGAKWSA-N	146.186	0.520	0	50	ACAA	
C1CSCCO1	3861039	JBYHSSAVUBIJMK-UHFFFAOYSA-N	104.174	0.750	0	50	ACAA	in-vitro
Nc1nnc(Br)s1	4468797	GLYQQFBHCFPEEU-UHFFFAOYSA-N	180.030	0.883	0	50	ACAA	in-vitro
CCOC(=O)c1cnc(C)[nH]c1=O	8698492	KTZQDIINDVWLES-UHFFFAOYSA-N	182.179	0.255	0	50	ACAA	in-vitro
N=C(N)SC[C@@H]1CN=C(N)S1	15636635	MEMVWUORWNBHRS-VKHMYHEASA-N	190.297	0.043	0	50	ACAA	
NCCCNC(=O)c1ccccc1O	19470442	ZKOOSTQXWGNFJT-UHFFFAOYSA-N	194.234	0.471	0	50	ACAA	
O=c1[nH]nc(-c2ccccc2)c(=O)[nH]1	19790016	QDVLVVJHFWNNJK-UHFFFAOYSA-N	189.174	0.125	0	50	ACAA	
COc1cc(C(=O)O)nn1C	34421730	SXCXVIBZRADHQB-UHFFFAOYSA-N	156.141	0.127	0	50	ACAA	in-vitro
COC(=O)[C@H](N)[C@H](C)OC(C)(C)C	34888246	FJJWGZOCZQHVEO-NKWVEPMBSA-N	189.255	0.690	0	50	ACAA	
CC(C)CCN1C[C@@H](C(N)=O)CC1=O	39404068	HMVMQAUWNLPESK-QMMMGPOBSA-N	198.266	0.366	0	50	ACAA	
Nc1cc(C(=O)O)c2n[nH]cc2c1	45028239	PMABGGGOKOFJCK-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	in-vitro
COc1ncc2c(n1)CCNC2	49582345	BXZQEZOMCIZRCS-UHFFFAOYSA-N	165.196	0.131	0	50	ACAA	
COC(=O)/C=C/c1ccnn1C	84148566	AIPAJXJAHUANQO-ONEGZZNKSA-N	166.180	0.606	0	50	ACAA	
O=C1C[C@@H]([C@@H]2CCCO2)CN1	145464960	WBGBWRPLEQSZBQ-RQJHMYQMSA-N	155.197	0.302	0	50	ACAA	
COC(=O)[C@@H]1C=CCCN1	258631309	XVAHKKGGSXPGHZ-LURJTMIESA-N	141.170	0.078	0	50	ACAA	
CN(CC1CC1)C1CC(O)C1	307529211	UJHQPCNEEQVMKA-UHFFFAOYSA-N	155.241	0.852	0	50	ACAA	
C[C@@H]1[C@@H]2CN[C@@]1(C(=O)O)C2	521399488	RWBDJMAHYPWIAB-ZDLURKLDSA-N	141.170	0.069	0	50	ACAA	
CCc1n[nH]cc1N(CC)CCO	685948293	GFJDMOFFTFEJJP-UHFFFAOYSA-N	183.255	0.791	0	50	ACAA	
COC(=O)c1ccc(C=O)nn1	725343463	ORCOPQGQTZOQMD-UHFFFAOYSA-N	166.136	0.076	0	50	ACAA	
Cc1cc(=O)cc(O)n1C[C@@H](C)O	1547205778	FVVALDDAIOVOCN-SSDOTTSWSA-N	183.207	0.243	0	50	ACAA	
O[C@]1(C2CCNCC2)CCOC1	1857783030	KHQFRMKKHNJMGK-SECBINFHSA-N	171.240	0.137	0	50	ACAA	
NC(=O)c1cc(N)c(N)cc1F	1857783137	SYIIBXWIDJXPSP-UHFFFAOYSA-N	169.159	0.089	0	50	ACAA	
C[C@@H](O)CN1CCCCC1	154441	UCASFSAKVJTSET-MRVPVSSYSA-N	143.230	0.853	0	50	ACAA	in-vitro
Cc1cc(C(N)=O)c(C)o1	400038	ZDQXLTJASRPRTA-UHFFFAOYSA-N	139.154	0.995	0	50	ACAA	
O=C(O)c1cn2cccnc2n1	1402305	GHGDMYPURSIGNB-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
CO[C@H](C)CO	2039421	YTTFFPATQICAQN-SCSAIBSYSA-N	90.122	0.014	0	50	ACAA	in-vitro
C[C@H]1CC(C)(C)NC1=O	2043885	JJXUKXQTFKDOSH-YFKPBYRVSA-N	127.187	0.921	0	50	ACAA	in-vitro
CC(=O)NBr	3874381	VBTQNRFWXBXZQR-UHFFFAOYSA-N	137.964	0.432	0	50	ACAA	in-vitro
NCc1cn2c(n1)SCC2	3883058	LAZCCHCRSVJWPT-UHFFFAOYSA-N	155.226	0.448	0	50	ACAA	in-vitro
COC(=O)[C@@H](F)C(OC)(OC)OC	4207168	OCVWVNNAUUPJJH-RXMQYKEDSA-N	196.174	0.091	0	50	ACAA	in-vitro
CC(C)c1n[nH]c(=S)n1N	6171669	UKHPTMIZKBTYKD-UHFFFAOYSA-N	158.230	0.778	0	50	ACAA	in-vitro
CCC(=O)[C@@H]1CCCNC1	19088717	LLMKXWOGGBBSTI-SSDOTTSWSA-N	141.214	0.965	0	50	ACAA	in-vitro
CN1CCC(CC(=N)N)CC1	19089928	ZUPNXHKTJUDPFR-UHFFFAOYSA-N	155.245	0.654	0	50	ACAA	in-vitro
c1cncc([C@H]2CNCCN2)c1	19850803	CGUDKJYHYOYXAQ-SECBINFHSA-N	163.224	0.316	0	50	ACAA	in-vitro
NCc1nc(C2CC2)no1	20441078	QIKHXVOOIAHGOB-UHFFFAOYSA-N	139.158	0.406	0	50	ACAA	in-vitro
CCC[C@H](CO)C(=O)O	32098699	HPVOTSMEHLZBJY-RXMQYKEDSA-N	132.159	0.480	0	50	ACAA	
O=C1N[C@H]2C=C[C@H]1C=C/C=C/2	100970604	OTDUKMQLDZYJCD-JZLIZUTMSA-N	147.177	0.783	0	50	ACAA	
CO[C@H](C(=O)O)C(=O)OC(C)(C)C	200328253	GYIFQIIXFNIGSW-RXMQYKEDSA-N	190.195	0.428	0	50	ACAA	in-vitro
CO[C@@H]1CC[C@H]2OCCN[C@H]2C1	238852884	HQIXYPVUXMMMRA-HRDYMLBCSA-N	171.240	0.542	0	50	ACAA	in-vitro
N[C@]1(C(=O)O)CCC[C@@H]2C[C@H]21	238855116	QNXAZDGQFJIRLB-ATRFCDNQSA-N	155.197	0.589	0	50	ACAA	
CN1CCC[C@@]2(C(=O)O)CCNC[C@H]12	257859485	OISIVKUNOIYYRQ-WCBMZHEXSA-N	198.266	0.145	0	50	ACAA	
C[C@@]1([C@H]2CCCNC2)COC(=O)N1	258197596	NLXHQUZERHCORF-CBAPKCEASA-N	184.239	0.485	0	50	ACAA	
CC1([C@H]2CNCCO2)CC1	642848345	DDVXXKXMWCTZRH-SSDOTTSWSA-N	141.214	0.775	0	50	ACAA	
C[C@H]1CNc2c(C=O)cnn2C1	725242668	SPMCLZRATZOHAP-LURJTMIESA-N	165.196	0.757	0	50	ACAA	
c1nc([C@@H]2CCN2)no1	958678568	YNDOBOGYVHBOSS-BYPYZUCNSA-N	125.131	0.104	0	50	ACAA	
O=C(O)[C@H]1CNC2(CCC2)C1	1775954729	CSZKJCOOCVANTQ-ZCFIWIBFSA-N	155.197	0.603	0	50	ACAA	
Cn1nnc2cncc(C(=O)O)c21	1875325946	HQCDXGYYOPOOON-UHFFFAOYSA-N	178.151	0.062	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@@H]1OCC	1875367383	XPHTXGRQHJMYIW-RQJHMYQMSA-N	155.197	0.466	0	50	ACAA	
OCc1cccc2c1OCO2	158548	XVCMMPXFVAHHQN-UHFFFAOYSA-N	152.149	0.908	0	50	ACAA	in-vitro
COc1cccc(CO)c1O	409349	OSZHSESNQIMXMZ-UHFFFAOYSA-N	154.165	0.893	0	50	ACAA	
CCOC(OCC)C(C)=O	1684358	SDMOBEHDSJVJHU-UHFFFAOYSA-N	146.186	0.975	0	50	ACAA	in-vitro
CN(CC(=O)O)C(=O)OC(C)(C)C	2575479	YRXIMPFOTQVOHG-UHFFFAOYSA-N	189.211	0.938	0	50	ACAA	
Nc1ccc2c(c1)NC(=O)CN2	4430566	DJXGMOLGTSLRTP-UHFFFAOYSA-N	163.180	0.633	0	50	ACAA	in-vitro
CCCC[S@@](=O)C[C@H](O)COC	4948603	BKVFYAIVIXMLFY-PELKAZGASA-N	194.296	0.543	0	50	ACAA	
CCn1c(C)cc(O)cc1=O	5599592	ZIIBGHUPSHQDEW-UHFFFAOYSA-N	153.181	0.882	0	50	ACAA	in-vitro
Cc1nnc([C@@H](C)N)o1	11586026	BOIJSRQQRMVLPC-GSVOUGTGSA-N	127.147	0.398	0	50	ACAA	in-vitro
Cc1nccc(CN)n1	12505687	MMQVVRGYBJLXIL-UHFFFAOYSA-N	123.159	0.244	0	50	ACAA	in-vitro
CNC(=O)c1cccc(CN)c1	13013716	PSZORFNLDLXHCE-UHFFFAOYSA-N	164.208	0.505	0	50	ACAA	in-vitro
Cc1cccc(OS(N)(=O)=O)c1	13440959	SVIGJTFIMLNJOL-UHFFFAOYSA-N	187.220	0.577	0	50	ACAA	
CCNCc1nc(CC)no1	19089783	MORJMPJTSJZXPM-UHFFFAOYSA-N	155.201	0.742	0	50	ACAA	in-vitro
CN(CCO)c1ccc(N)nc1	19952594	XHAHWJKEJRHFHD-UHFFFAOYSA-N	167.212	0.092	0	50	ACAA	in-vitro
OCc1nc(C2CC2)no1	29865997	PGFKSKNXDXPOPA-UHFFFAOYSA-N	140.142	0.439	0	50	ACAA	in-vitro
O=C1CCCOCC1	32302781	CTLGXFASUHKSGN-UHFFFAOYSA-N	114.144	0.756	0	50	ACAA	in-vitro
NCc1ncccc1N	39051448	JNMQCKCNKPZZLC-UHFFFAOYSA-N	123.159	0.123	0	50	ACAA	in-vitro
CC(=O)C(C)(C)C(=O)O	39068516	CBZZWRQRPKSEQI-UHFFFAOYSA-N	130.143	0.686	0	50	ACAA	
COC(=O)c1cocn1	39117644	JZSAEGOONAZWSA-UHFFFAOYSA-N	127.099	0.461	0	50	ACAA	in-vitro
O=C(O)c1cnn2c1CCCC2	40435254	VOAKNFVZEGNOKV-UHFFFAOYSA-N	166.180	0.918	0	50	ACAA	in-vitro
COc1ncnc2c1CCNC2	44136796	MBSGIMPOKWUNJU-UHFFFAOYSA-N	165.196	0.131	0	50	ACAA	in-vitro
CN(C)CCCN(C)[C@H]1CCCNC1	71707805	LJFNAECBFBZNLX-NSHDSACASA-N	199.342	0.622	0	50	ACAA	
O=C1O[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@H]3C(=O)O	101132151	HAQPSNHNVBEWRO-OVHBTUCOSA-N	182.175	0.269	0	50	ACAA	
COc1nc(C)nc(OC)c1N	111914825	DMUYKLGBDQYPCK-UHFFFAOYSA-N	169.184	0.384	0	50	ACAA	
C[C@H]1[C@H](O)CN1C(=O)OC(C)(C)C	169804451	OBLFUJCDADLZAJ-NKWVEPMBSA-N	187.239	0.987	0	50	ACAA	in-vitro
C[C@H](NCC(=O)O)c1cncc(F)c1	235520891	NVKJIHMUSZTTNX-LURJTMIESA-N	198.197	0.956	0	50	ACAA	
N[C@@H]1CNC(=O)CC12CCC2	1772715919	AFRAFKPZWPSTDL-ZCFIWIBFSA-N	154.213	0.004	0	50	ACAA	
COC(=O)c1cc(CN)nn1C1CC1	1775955884	RNVJDIPPWNAVCA-UHFFFAOYSA-N	195.222	0.463	0	50	ACAA	
Cn1c(=O)n(C)c2ncc(Cl)cc21	245353	TYEATTAFFFVPHE-UHFFFAOYSA-N	197.625	0.925	0	50	ACAA	
O=c1cccccc1O	392003	MDYOLVRUBBJPFM-UHFFFAOYSA-N	122.123	0.752	0	50	ACAA	biogenic,in-vivo
O=C(O)CNc1cccnc1	1676692	SNOOZPRBQQFWKS-UHFFFAOYSA-N	152.153	0.578	0	50	ACAA	
COC(=O)Cc1ccccc1N	2540630	BWQBYHGDMBHIIQ-UHFFFAOYSA-N	165.192	0.984	0	50	ACAA	in-vitro
O=C1NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	12341575	GPIUUMROPXDNRH-XZBKPIIZSA-N	163.176	0.081	0	50	ACAA	in-man
COc1cnccc1C=O	14983175	FZWFPBUTNZWBEM-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
CC1(N2CCOCC2)CCNCC1	16678694	DUOLQKAYKVXDBZ-UHFFFAOYSA-N	184.283	0.461	0	50	ACAA	in-vitro
Cc1cc(=O)c(C(=O)O)cn1C	26474633	WKIVLYSBCFMIPY-UHFFFAOYSA-N	167.164	0.392	0	50	ACAA	in-vitro
Cc1nc2onc(C)c2c(=O)[nH]1	32916886	YQCPZCSHXAGWGF-UHFFFAOYSA-N	165.152	0.528	0	50	ACAA	
Cc1ncoc1CO	33378851	RMNSUMDMIHSPIL-UHFFFAOYSA-N	113.116	0.475	0	50	ACAA	
CN1CC[C@H](C2CCNCC2)CC1=O	34929165	CQALXFUNOJOPGE-JTQLQIEISA-N	196.294	0.854	0	50	ACAA	
COc1cncc(N)c1C(=O)O	35270322	FEPJDBLYVHAGMW-UHFFFAOYSA-N	168.152	0.371	0	50	ACAA	in-vitro
O=C1NCc2cc(O)ccc21	39059150	NLNNRNIJRFYGFB-UHFFFAOYSA-N	149.149	0.636	0	50	ACAA	
CCCNCCNC	39712237	CHKWHTPECBLEBR-UHFFFAOYSA-N	116.208	0.205	0	50	ACAA	
O=C1CC[C@]2(CCCC2=O)O1	43199261	GISVNRMKVJWLPI-QMMMGPOBSA-N	154.165	0.815	0	50	ACAA	
Cc1nc(C(=O)O)c(C)nc1C(=O)O	83280895	FTVHHZKDJQVMCP-UHFFFAOYSA-N	196.162	0.490	0	50	ACAA	
C1CSC2(COC2)N1	87602349	TVDUUIKTRHYGSE-UHFFFAOYSA-N	131.200	0.049	0	50	ACAA	
OC[C@H]1CNCCC1(F)F	95704724	XTGWMTQKEVTLQD-RXMQYKEDSA-N	151.156	0.224	0	50	ACAA	in-vitro
O=C(O)Cc1nccnc1Cl	95743078	VNXCTJBJHHVSSR-UHFFFAOYSA-N	172.571	0.757	0	50	ACAA	in-vitro
Nc1ccc([C@@H]2CC(=O)NC2=O)cc1	100004871	AFLGSUFOCCZEEZ-QMMMGPOBSA-N	190.202	0.399	0	50	ACAA	in-vivo
C[Si](C)(C)C[C@@H](O)CO	170157215	GNKKKKDUZKUFPJ-LURJTMIESA-N	148.278	0.678	0	50	ACAA	
Cn1nccc1-c1n[nH]cc1C=O	236093116	WEXUUKWXZXBUIK-UHFFFAOYSA-N	176.179	0.623	0	50	ACAA	
O=C1CC[C@@H]2CN[C@@H](C(=O)O)[C@@H]2C1	242687447	UGBKKCGVMTVFMD-LPBLVHEISA-N	183.207	0.028	0	50	ACAA	
CC[C@](C)(CC(=O)O)NC(C)=O	388426415	KOBRDNQYMBZSBF-MRVPVSSYSA-N	173.212	0.766	0	50	ACAA	
NCCN1CC[C@@H](CF)C1	409430659	QZDFIMRQMVCNDO-ZETCQYMHSA-N	146.209	0.237	0	50	ACAA	
Cn1ccnc1[C@@H]1OCCC[C@H]1CO	521398711	OTTGMNBIBDQJSG-DTWKUNHWSA-N	196.250	0.880	0	50	ACAA	
C[C@](O)(CN)[C@@H]1CCCCO1	575563837	UXDQFMXPQCAQRZ-YUMQZZPRSA-N	159.229	0.265	0	50	ACAA	
C=CC(=O)N(C)CC1=CCCOC1	696915407	KKBIHNAPOMYEFU-UHFFFAOYSA-N	181.235	0.978	0	50	ACAA	
CCC[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2	958527486	AHXHVQZEYPUJKZ-GZBOUJLJSA-N	198.310	0.759	0	50	ACAA	
CC1(C)N[N@]1CCC[N@@]1NC1(C)C	1857524842	HQPOMAMOXMTFCL-CHWSQXEVSA-N	184.287	0.489	0	50	ACAA	
O=C(O)[C@H]1CCC2(CCC2)NC1	1857529622	OTFRGULJJROQPF-ZETCQYMHSA-N	169.224	0.993	0	50	ACAA	
O=CC1=NO[C@@H]2[C@H]3CC[C@H](C3)[C@H]12	1857778310	XALDQQKYYSWGJK-HSLWUYEYSA-N	165.192	0.986	0	50	ACAA	
C[C@H]1CNCC[S@@]1(=N)=O	1857783954	UXIRIWOEIZOFRL-SSDLBLMSSA-N	148.231	0.025	0	50	ACAA	
OCCOc1c[nH]nc1C(F)(F)F	2325893884	UMCQOCZGDIIAQC-UHFFFAOYSA-N	196.128	0.800	0	50	ACAA	
Cc1cc2nnc(C(=O)O)c(C)n2n1	95167	JFCXJLMOHOXSTO-UHFFFAOYSA-N	192.178	0.439	0	50	ACAA	in-vitro
CC(=O)N[C@@H](C(=O)O)C(C)C	399366	IHYJTAOFMMMOPX-ZCFIWIBFSA-N	159.185	0.232	0	50	ACAA	endogenous,in-man
O=C(O)CCSCCC(=O)O	1586443	ODJQKYXPKWQWNK-UHFFFAOYSA-N	178.209	0.669	0	50	ACAA	endogenous,in-man
NCCCN1CCCCC1	1733260	JMUCXULQKPWSTJ-UHFFFAOYSA-N	142.246	0.821	0	50	ACAA	
CC1=NCCN1	2034884	VWSLLSXLURJCDF-UHFFFAOYSA-N	84.122	0.008	0	50	ACAA	in-vitro
C[C@@H]1CC(C)(C)[C@@H](CN)[C@H]1N	2242642	QKHWUKPTSMULMZ-CSMHCCOUSA-N	156.273	0.955	0	50	ACAA	
COC(=O)[C@H]1CCCO1	4825909	IXHZGHPQQTXOKV-RXMQYKEDSA-N	130.143	0.338	0	50	ACAA	in-vitro
OCCCc1cccc(CCCO)n1	8701021	GVIZSPVYUCBWKE-UHFFFAOYSA-N	195.262	0.931	0	50	ACAA	
CN1CCC(C)(C(=O)O)CC1	12384494	QBYSPFYUVWFCBF-UHFFFAOYSA-N	157.213	0.803	0	50	ACAA	in-vitro
Cc1noc([C@H]2CCCN2)n1	19089601	HVPGJKMIHQOPDG-ZCFIWIBFSA-N	153.185	0.803	0	50	ACAA	in-vitro
C[C@H]1CN(C)CCN1C	19366633	UAIVFDJJMVMUGY-ZETCQYMHSA-N	128.219	0.252	0	50	ACAA	
CNc1ccc(C(=O)O)nn1	20417933	UAPWECHJYPNTAC-UHFFFAOYSA-N	153.141	0.217	0	50	ACAA	in-vitro
NCCCn1ccccc1=O	22178190	FMSYLYHUWPAOIM-UHFFFAOYSA-N	152.197	0.197	0	50	ACAA	in-vitro
COc1ncnc(OC)c1C(=O)O	26506929	SOUWJIUOLGPWJL-UHFFFAOYSA-N	184.151	0.192	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCCO1	34099552	MHZRCUVVJMWSMP-LURJTMIESA-N	144.170	0.729	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@@]12CNC[C@@H]1C2	39091201	IJHTZGBRXSYOMG-XVKPBYJWSA-N	198.266	0.873	0	50	ACAA	in-vitro
CN[C@H]1CCCCNC1	39982827	OROOBNKHDZYDFL-ZETCQYMHSA-N	128.219	0.348	0	50	ACAA	in-vitro
CO[C@@](C)(CN)C(F)(F)F	85652779	KLOSUTGQAQIJBT-BYPYZUCNSA-N	157.135	0.913	0	50	ACAA	
F[C@@]12CC[C@@H]1CNC2	1083803677	MUTADNJOTHJWLX-PHDIDXHHSA-N	115.151	0.708	0	50	ACAA	
COc1cc(C)ncc1[S@](=O)O	1535370282	WEYXMFUXPAVYOF-UHFFFAOYSA-N	187.220	0.979	0	50	ACAA	
CN(C)[C@@H]1CNC2(CCC2)C1	1772715587	NBPZYGVOMCIGLC-QMMMGPOBSA-N	154.257	0.833	0	50	ACAA	
O=Cc1ccn([C@H]2C[C@H](C(=O)O)C2)n1	1772717224	IAJCOVDMUXKLEZ-FKQCQYRASA-N	194.190	0.731	0	50	ACAA	
C[C@](O)(C(N)=O)c1ccccc1	1682342	FWTXWYXPXGKVJG-SECBINFHSA-N	165.192	0.379	0	50	ACAA	
Cc1ccn(C(N)=O)n1	2566285	PNZZQMXKKNDHNS-UHFFFAOYSA-N	125.131	0.118	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1CCNC1	3880882	DQQJBEAXSOOCPG-ZETCQYMHSA-N	186.255	0.873	0	50	ACAA	in-vitro
CCCN1CC[C@H](CN)C1	11891181	IPUBRBQHMVFXEW-MRVPVSSYSA-N	142.246	0.677	0	50	ACAA	in-vitro
CCNCCCN1CCOCC1	19737009	ZYEXGRIFQOMQNS-UHFFFAOYSA-N	172.272	0.318	0	50	ACAA	in-vitro
COC(=O)[C@H](N)c1ccccc1OC	20169295	FXXDFLDNKVTKOK-SECBINFHSA-N	195.218	0.868	0	50	ACAA	biogenic
O=C(O)Cc1ccn[nH]1	20417336	NTVKSUPEUFXUGS-UHFFFAOYSA-N	126.115	0.037	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@@H](CO)N1	33798843	ZIYHYFOCJMWAQY-RQJHMYQMSA-N	129.203	0.509	0	50	ACAA	
CN1CCC[C@H](C(=N)N)C1	37263104	YOEDLRORQIKPJA-LURJTMIESA-N	141.218	0.264	0	50	ACAA	in-vitro
N[C@H](CO)c1cc(F)cc(F)c1	72197364	ROJBFFNJZLJBJI-MRVPVSSYSA-N	173.162	0.957	0	50	ACAA	
c1c[nH]c([C@@H]2CNCCO2)n1	82842364	KMGHOGSBGFJQQC-LURJTMIESA-N	153.185	0.071	0	50	ACAA	in-vitro
O=C1CCc2cnccc2N1	95775073	KLPUJWLQGMDXDV-UHFFFAOYSA-N	148.165	0.966	0	50	ACAA	in-vitro
NC1C2CC1C2	104599337	TWFDMMFLHVFKHH-UHFFFAOYSA-N	83.134	0.354	0	50	ACAA	
CS(=O)(=O)C1CCC(=O)CC1	115489940	HZDUWRDWIUHEME-UHFFFAOYSA-N	176.237	0.543	0	50	ACAA	
COC(=O)c1cnc(CN)s1	168977469	JMBUINMKQAAKNC-UHFFFAOYSA-N	172.209	0.388	0	50	ACAA	
Cn1[nH]cc2c(=N)c(C(=O)O)cnc1-2	170592821	ORJOTHYGVPPRGM-UHFFFAOYSA-N	192.178	0.031	0	50	ACAA	
CCOc1cncnc1N	253382995	JZAYLBGPAOXGEU-UHFFFAOYSA-N	139.158	0.458	0	50	ACAA	in-vitro
CC1(c2ncc[nH]2)OCCO1	307006291	FLIYSNZONTTWMC-UHFFFAOYSA-N	154.169	0.629	0	50	ACAA	
N[C@H](C1CCC1)[C@]1(O)CCCOC1	958528141	MRRRARUUOLWLTJ-ZJUUUORDSA-N	185.267	0.655	0	50	ACAA	
COC(=O)c1c(CN)nn2c1CCC2	1775956768	ROCKIOIBMCFHSD-UHFFFAOYSA-N	195.222	0.075	0	50	ACAA	
COc1ncccn1	330839	YLZYSVYZMDJYOT-UHFFFAOYSA-N	110.116	0.485	0	50	ACAA	in-vitro
COc1cc(C(=O)O)ccn1	336011	DPNDWFVORIGXQO-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	in-vitro
CC1OCCO1	1680769	HTWIZMNMTWYQRN-UHFFFAOYSA-N	88.106	0.379	0	50	ACAA	in-vitro
C[C@@H]1CCCCN1CC(=O)O	4504102	IZYFKLAMVLELBP-SSDOTTSWSA-N	157.213	0.945	0	50	ACAA	in-vitro
CN1CCOC1=O	4528710	VWIIJDNADIEEDB-UHFFFAOYSA-N	101.105	0.068	0	50	ACAA	in-vitro
C1CC[C@H](O[C@H]2CCNC2)OC1	6674255	JCZDMBKPCOKANB-IUCAKERBSA-N	171.240	0.892	0	50	ACAA	
Nc1nc(-c2ccncc2)n[nH]1	7660545	PHYOJNNPPUPKEA-UHFFFAOYSA-N	161.168	0.449	0	50	ACAA	in-vitro
CON(C)C(=O)C(F)F	8698377	CUPRFYMJGQMIIC-UHFFFAOYSA-N	139.101	0.271	0	50	ACAA	in-vitro
C[C@H](CCO)N1CCOCC1	19092366	SKNVZWRSIWZAAB-MRVPVSSYSA-N	159.229	0.090	0	50	ACAA	in-vitro
CCOC(=O)C[C@H]1CCNC1	34548375	MNTGUDCHRPBCJG-SSDOTTSWSA-N	157.213	0.549	0	50	ACAA	
NCC1(CC(=O)O)CC1	35904519	IDKBFOVECMUFKX-UHFFFAOYSA-N	129.159	0.200	0	50	ACAA	
CN[C@H](C)c1ccon1	39329713	NIFPOQQLWYUCCI-RXMQYKEDSA-N	126.159	0.955	0	50	ACAA	
c1n[nH]c2c1CCNC2	40435044	KFOAQYYCEAGMEF-UHFFFAOYSA-N	123.159	0.055	0	50	ACAA	in-vitro
CC(C)C[C@@H](CN)C(=O)O	40710639	IAXQYBCPMFDMOJ-LURJTMIESA-N	145.202	0.692	0	50	ACAA	in-vitro
CC[C@]1(C(=O)O)CCCN1	49584893	XLWGHTVXGZCNKN-SSDOTTSWSA-N	143.186	0.603	0	50	ACAA	in-vitro
CN(C1CCOCC1)C1CNC1	54931443	NUALQRRQUINFNU-UHFFFAOYSA-N	170.256	0.069	0	50	ACAA	
NC1=NN(c2ccccc2F)C(=O)C1	82530665	QLTKJQFHICGITB-UHFFFAOYSA-N	193.181	0.835	0	50	ACAA	
O=C1CNCCC12CC2	95743106	CPPHCHWPIKJNJA-UHFFFAOYSA-N	125.171	0.329	0	50	ACAA	
N[C@@H](CO)c1cccc(F)n1	104667463	GCUADCWHTGXAPW-YFKPBYRVSA-N	156.160	0.213	0	50	ACAA	
Nc1cc(C(=O)O)cc(F)c1O	142500603	FUBMTLHCGKDQKO-UHFFFAOYSA-N	171.127	0.812	0	50	ACAA	in-vitro
O=C(O)[C@@]1(Cl)C[C@H]2CC[C@H]1O2	196824951	QTYNZHNFXNOPIJ-WYDQCIBASA-N	176.599	1.000	0	50	ACAA	
CC1(C)C(=O)N[C@@H]1[C@H]1CCCO1	225513576	KCWKDTDNBYOHTJ-RNFRBKRXSA-N	169.224	0.690	0	50	ACAA	in-vitro
Nc1cc2n(n1)CC(F)(F)CO2	255189585	QWDYUFRLYLXHHM-UHFFFAOYSA-N	175.138	0.493	0	50	ACAA	
CC[C@@]1(CCC(=O)O)CCC(=O)N1	299767658	MRYHPSKZKJWYLQ-VIFPVBQESA-N	185.223	0.910	0	50	ACAA	
CC(C)(C)[C@@H](N)[C@]1(O)CCOC1	958528144	KAGDKKGXTBAZMX-APPZFPTMSA-N	173.256	0.511	0	50	ACAA	
CSc1nc(N)cc(N)n1	73626	AHAIUNAIAHSWPG-UHFFFAOYSA-N	156.214	0.363	0	50	ACAA	in-vitro
NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	136547	LNNRRNLGMOUZCT-PHDIDXHHSA-N	171.196	0.363	0	50	ACAA	in-vitro
Nc1cccnn1	1621830	LETVJWLLIMJADE-UHFFFAOYSA-N	95.105	0.059	0	50	ACAA	in-vitro
CON(C)C(=O)N(C)C	2149594	VTLOQWKTMLAQKF-UHFFFAOYSA-N	132.163	0.161	0	50	ACAA	
CCOC(=O)CC(=O)c1cnccn1	2599176	OPBDMDPBJKVMNL-UHFFFAOYSA-N	194.190	0.613	0	50	ACAA	in-vitro
Nc1cc(-n2cnnn2)ccc1Cl	6330337	REPMWWUNJMCOJV-UHFFFAOYSA-N	195.613	0.898	0	50	ACAA	in-vitro
O=S(=O)(O)c1ccccn1	6485563	KZVLNAGYSAKYMG-UHFFFAOYSA-N	159.166	0.328	0	50	ACAA	
COc1ccc(-n2cnnc2)cc1N	14987734	QAMCXBKFKTVIQP-UHFFFAOYSA-N	190.206	0.858	0	50	ACAA	in-vitro
COCCN1CCC(CO)CC1	19089181	PTNHYVCQMCBKIS-UHFFFAOYSA-N	173.256	0.337	0	50	ACAA	in-vitro
CCc1cnc(N)nc1	25490304	YCHYGGNTIXJETG-UHFFFAOYSA-N	123.159	0.621	0	50	ACAA	in-vitro
C[C@H](CO)CCCO	33506675	AAAWJUMVTPNRDT-LURJTMIESA-N	118.176	0.387	0	50	ACAA	in-vitro
CC[C@@H](COC(C)=O)OC	34424006	ZWUWDFWEMWMTHX-ZETCQYMHSA-N	146.186	0.975	0	50	ACAA	in-vitro
Cn1cc(CO)c(C(F)(F)F)n1	39332362	JJYUUFIIBBRUQV-UHFFFAOYSA-N	180.129	0.931	0	50	ACAA	in-vitro
Cn1cnnc1C1CC1	47218770	CKCJRMRHECHTNX-UHFFFAOYSA-N	123.159	0.693	0	50	ACAA	in-vitro
Nc1cc(Cl)n[nH]1	82164414	HLMGWUFWDSUGRU-UHFFFAOYSA-N	117.539	0.645	0	50	ACAA	
NC(=O)C1=C(C(=O)O)CCCC1	87492916	VWFXHFHEOSNVQR-UHFFFAOYSA-N	169.180	0.427	0	50	ACAA	
O=C1N[C@@H]2CCC[C@@H]3[C@@H]1[C@@H]32	104092355	RRYIVCBIOGTZAH-BNHYGAARSA-N	137.182	0.531	0	50	ACAA	
CC1(C)NC(=O)O[C@@]12CCNC2	144449782	XKAOJTMJJIWGSU-MRVPVSSYSA-N	170.212	0.237	0	50	ACAA	
O=S1(=O)C[C@@H]2CCCC[C@H]2CN1	307160740	KASCEXGVDUUFJA-YUMQZZPRSA-N	189.280	0.726	0	50	ACAA	
N[C@H]1CO[C@H](C2CC2)C1	536948673	SZUYPFGFFGXXJN-RQJHMYQMSA-N	127.187	0.513	0	50	ACAA	
NC[C@@H]1CC2(CCOCC2)CO1	536958988	VFUHVPPVJBZFKM-QMMMGPOBSA-N	171.240	0.531	0	50	ACAA	in-vitro
Nc1cn(CCCF)cn1	685951295	XNHSOIBWOJWMBW-UHFFFAOYSA-N	143.165	0.825	0	50	ACAA	
N[C@H](c1ccccc1)C1(O)CNC1	958528658	YMIUBYFHYRGUDK-SECBINFHSA-N	178.235	0.021	0	50	ACAA	
CN(C)Cc1nc(CO)cs1	2204453	BIEFSXASVIQOOS-UHFFFAOYSA-N	172.253	0.697	0	50	ACAA	in-vitro
O=Cc1ccc(C(=O)O)o1	2566292	SHNRXUWGUKDPMA-UHFFFAOYSA-N	140.094	0.790	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC[C@H]1C(=O)O	2574399	KYGFHAUBFNTXFK-PHDIDXHHSA-N	172.180	0.660	0	50	ACAA	in-vitro
NCCCNC(=O)c1ccco1	4299003	MSKZFRQYKIUIAL-UHFFFAOYSA-N	168.196	0.358	0	50	ACAA	
Cn1c(=O)oc2cc(N)ccc21	4418082	FPNLXQSOWBNXCN-UHFFFAOYSA-N	164.164	0.714	0	50	ACAA	in-vitro
CC1(C)C[C@@H](O)CO1	5454763	MPEYEQCMWJLKJQ-RXMQYKEDSA-N	116.160	0.546	0	50	ACAA	in-vitro
O=C(O)c1cnc(Cl)cn1	6524495	FXJOTWLLDJYKAG-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
CSc1nc(C(=O)O)cc(=O)[nH]1	8615454	DUBCMCDVRJTNQR-UHFFFAOYSA-N	186.192	0.190	0	50	ACAA	in-vitro
COC(=O)c1ccncc1O	8729725	OJRUFSZEJPZKQV-UHFFFAOYSA-N	153.137	0.574	0	50	ACAA	in-vitro
CC(C)(C(=O)O)N1CCCC1	11864126	KBRCMVKZAFOGMG-UHFFFAOYSA-N	157.213	0.945	0	50	ACAA	biogenic,in-vitro
N[C@@H]1CC=CC[C@@H]1CO	12953414	SZLMSKCXLLFJEI-RNFRBKRXSA-N	127.187	0.272	0	50	ACAA	
Oc1cccc(C2=NCCN2)c1	16123860	YMULJMVKZKHEEH-UHFFFAOYSA-N	162.192	0.742	0	50	ACAA	
Cn1ccc(O)cc1=O	19801108	ISFRSMMUUQWJCU-UHFFFAOYSA-N	125.127	0.091	0	50	ACAA	
CC1=NO[C@H](CN)C1	20439513	WGEHEKHOMIDZQR-YFKPBYRVSA-N	114.148	0.110	0	50	ACAA	in-vitro
Cn1nc(N)c2c1CCC2	23118922	BEIGXEFEWNKGEV-UHFFFAOYSA-N	137.186	0.491	0	50	ACAA	
O=Cc1cc(C(=O)O)co1	39060636	IRYKMSRWDXXLJL-UHFFFAOYSA-N	140.094	0.790	0	50	ACAA	
CC(C)N1CCC[C@H](O)C1	39269040	QVUNMWQRCFABKL-QMMMGPOBSA-N	143.230	0.852	0	50	ACAA	
C[C@H]1[C@@H](N)CN1C(=O)OC(C)(C)C	82392158	KMNTYEYDNBONGP-BQBZGAKWSA-N	186.255	0.953	0	50	ACAA	in-vitro
Cc1c(Cl)nc2[nH]ccn2c1=O	100436021	JXPYFOQJBXJEOJ-UHFFFAOYSA-N	183.598	0.984	0	50	ACAA	
O=C1CCC(n2ccnn2)CC1	113131184	QODZHJFYKBFCAJ-UHFFFAOYSA-N	165.196	0.962	0	50	ACAA	
NC(=O)c1cccc(CC(=O)O)c1	118870795	NLFWSRHYLZXQQK-UHFFFAOYSA-N	179.175	0.413	0	50	ACAA	
CCOC(=O)C(C)(C)C(N)=O	146877877	COYQHQNDYBZQJY-UHFFFAOYSA-N	159.185	0.061	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCCN(C#N)C1	168160287	BLJLVPLYYKCDKW-MRVPVSSYSA-N	182.223	0.743	0	50	ACAA	
FC(F)[C@H]1CCOCCN1	219209114	LXEKDVXOEWGAES-RXMQYKEDSA-N	151.156	0.630	0	50	ACAA	
CCOC(=O)[C@H]1CNCC12CC2	233688556	IJRSWGHKSKSJGN-SSDOTTSWSA-N	169.224	0.549	0	50	ACAA	
O=C(O)c1cn(C(F)F)cn1	1535514135	WHISGEJHNNSDQN-UHFFFAOYSA-N	162.095	0.976	0	50	ACAA	
CS(=O)(=O)[C@@H]1CCCCCNC1	1536221808	FZXFDFBMDVNALP-MRVPVSSYSA-N	191.296	0.563	0	50	ACAA	
CC1(C)CN([C@H]2CCNC2)C1=O	1775956131	UUVXFJPOZYIGFU-ZETCQYMHSA-N	168.240	0.217	0	50	ACAA	
N[C@H](CC(=O)c1ccccc1)C(=O)O	399834	QXRCVKLRAOSZCP-MRVPVSSYSA-N	193.202	0.671	0	50	ACAA	in-vitro
CCCCOCCOCCO	1600070	OAYXUHPQHDHDDZ-UHFFFAOYSA-N	162.229	0.812	0	50	ACAA	
CC(=O)NCCCCCC(=O)O	1683177	WDSCBUNMANHPFH-UHFFFAOYSA-N	173.212	0.768	0	50	ACAA	world
Fc1c[nH]cn1	4771528	HWUPTWDARIVICI-UHFFFAOYSA-N	86.069	0.549	0	50	ACAA	in-vitro
CCCNC(=S)NC	5784955	PRNKCKMGXDOUGR-UHFFFAOYSA-N	132.232	0.490	0	50	ACAA	
CNCC1(CO)CCC1	19091443	PFLUXSYXRSXOFJ-UHFFFAOYSA-N	129.203	0.368	0	50	ACAA	in-vitro
COC(=O)c1cncc(Cl)n1	19092870	MVVYUJFEXRODQA-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
CCOC(=O)N(C)CC(=O)O	19400491	JLOUYYARHWPFNQ-UHFFFAOYSA-N	161.157	0.159	0	50	ACAA	in-vitro
Cc1nn(CCO)c(C)c1N	19966593	ILGBSXKFZVVRRR-UHFFFAOYSA-N	155.201	0.074	0	50	ACAA	in-vitro
NCc1ccc(N2CCOCC2)nc1	20080890	QXGZUDFSJASRPB-UHFFFAOYSA-N	193.250	0.377	0	50	ACAA	in-vitro
O=C1NCc2cccnc21	25923652	CGULSYWKVCXEHE-UHFFFAOYSA-N	134.138	0.325	0	50	ACAA	in-vitro
COC(=O)n1ccnc1	32153593	JQCPMLVMNQVRCC-UHFFFAOYSA-N	126.115	0.498	0	50	ACAA	
CC1=NO[C@](C)(CN)C1	33414647	GDFCBGWOVRCZAD-LURJTMIESA-N	128.175	0.500	0	50	ACAA	
Cc1cc(CCN)ccn1	39050130	ITTRLSPJQVRVLV-UHFFFAOYSA-N	136.198	0.891	0	50	ACAA	in-vitro
CCc1cn[nH]c1	39343114	IHNXHUNMFYXQCG-UHFFFAOYSA-N	96.133	0.972	0	50	ACAA	in-vitro
Cn1nc(N)c2ccc(O)cc21	40566620	JNLXFBNAYSZPKV-UHFFFAOYSA-N	163.180	0.861	0	50	ACAA	in-vitro
CN1CCC2(CCNCC2)C1	59270573	SEXCXAIQIMWSBF-UHFFFAOYSA-N	154.257	0.692	0	50	ACAA	
NCC1CC(F)C1	72208879	NEDGZUPNRVBWQP-UHFFFAOYSA-N	103.140	0.693	0	50	ACAA	
O=[n+]1ccn(O)c2ccccc21	111390259	URFZQIDIJJYNER-UHFFFAOYSA-N	163.156	0.793	0	50	ACAA	endogenous,in-man
Cn1nnc2c(C(=O)O)ccnc21	170619270	XTLRYFHHIKNBFR-UHFFFAOYSA-N	178.151	0.062	0	50	ACAA	in-vitro
O=c1cn[nH]cc1Br	215564176	IGKSRJQHMIJFGU-UHFFFAOYSA-N	174.985	0.532	0	50	ACAA	
C=CC(=O)N[C@@H]1CCO[C@H]1C1CC1	232485811	CCBJXGXWELNXGV-SCZZXKLOSA-N	181.235	0.856	0	50	ACAA	
N[C@@H]1CCOC2(CC(C(=O)O)C2)C1	585139548	WVZLYRVFQBHWEO-KDIYEYIXSA-N	185.223	0.358	0	50	ACAA	
CC[C@H](N)[C@]1(O)COC(C)(C)C1	958528176	MZTYQBJTODPINY-IONNQARKSA-N	173.256	0.654	0	50	ACAA	
CC1(C)[C@@H](O)C[C@@H]1CN	1535542611	FAGMXVLCFMWUFE-RITPCOANSA-N	129.203	0.352	0	50	ACAA	
NC[C@@H]1CC[C@@H]2COC[C@H]2O1	1875271234	LBXXFQBDAHUVFE-GJMOJQLCSA-N	157.213	0.139	0	50	ACAA	
CCOC(=O)c1cc(C(=O)O)nn1C	32369	JLSQQJCFVRBJAS-UHFFFAOYSA-N	198.178	0.295	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1CN	158807	DGVBHLRORWEBLP-UHFFFAOYSA-N	139.202	0.496	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C[C@@H]1C(=O)OCC	388365	SXLDHZFJMXLFJU-BQBZGAKWSA-N	186.207	0.749	0	50	ACAA	
CC1(C)OC(=O)CCCC(=O)O1	407937	NVXZKRGSHBAFSJ-UHFFFAOYSA-N	172.180	0.993	0	50	ACAA	
CNS(=O)(=O)c1ccccc1N	873674	SSEZSHJJNNLTQI-UHFFFAOYSA-N	186.236	0.177	0	50	ACAA	in-vitro
Nc1cccc(CO)c1	3861383	OJZQOQNSUZLSMV-UHFFFAOYSA-N	123.155	0.761	0	50	ACAA	
N[C@H]1CCCC[C@H]1C(=O)O	4202333	USQHEVWOPJDAAX-RITPCOANSA-N	143.186	0.589	0	50	ACAA	in-vitro
NNc1ccc(Cn2cncn2)cc1	5046713	FUJKUTJPEGEMHG-UHFFFAOYSA-N	189.222	0.612	0	50	ACAA	in-vitro
N[C@H](C(=O)O)c1ccsc1	5274028	BVGBBSAQOQTNGF-YFKPBYRVSA-N	157.194	0.833	0	50	ACAA	in-vitro
NCc1csc(N2CCOCC2)n1	20439882	URQKRXGKCDVSGR-UHFFFAOYSA-N	199.279	0.438	0	50	ACAA	in-vitro
O[C@H]1CCCCCOC1	45069541	UHAUUUINPRZQSA-ZETCQYMHSA-N	130.187	0.938	0	50	ACAA	
OC1(c2ccccc2)COC1	67175686	BHAIDFCOUGGIRI-UHFFFAOYSA-N	150.177	0.904	0	50	ACAA	in-vitro
NCc1ncc(C(F)F)cn1	138602901	XLHYINTTXHXGHC-UHFFFAOYSA-N	159.139	0.873	0	50	ACAA	
NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53	238852515	GJPOCFPJGSMFHL-GDQSFJPYSA-N	191.274	0.454	0	50	ACAA	in-vitro
O[C@H]1C[C@@H]2C=C[C@H]3C[C@@H](O)[C@@H]1[C@H]23	247857360	KMEWXMMVQQNLKQ-IWSVPVBZSA-N	166.220	0.550	0	50	ACAA	
C=CC(=O)NCCc1nnc(C)s1	391744958	UUXWETJNGQJYDW-UHFFFAOYSA-N	197.263	0.691	0	50	ACAA	
N[C@H]1CCS(=O)(=O)C2(CCC2)C1	675050591	BPBASQSDFUESOU-ZETCQYMHSA-N	189.280	0.445	0	50	ACAA	
Cn1cc2c(n1)C(=O)COC2	1875342247	GTBRBDBXWLYJJS-UHFFFAOYSA-N	152.153	0.133	0	50	ACAA	
Nc1cncc(C(=O)O)c1	967308	BYIORJAACCWFPU-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](C)C(C)=O	1587845	FNENWZWNOPCZGK-YFKPBYRVSA-N	144.170	0.775	0	50	ACAA	in-vitro
Cc1cccnn1	1627093	MXDRPNGTQDRKQM-UHFFFAOYSA-N	94.117	0.785	0	50	ACAA	in-vitro
NC1CC=CC1	2569641	LJSBEPFUQWPNBZ-UHFFFAOYSA-N	83.134	0.664	0	50	ACAA	in-vitro
Nc1ncncc1F	3130164	PKZMNMQCFNJXEH-UHFFFAOYSA-N	113.095	0.198	0	50	ACAA	in-vitro
O=C(O)c1ccc2[nH]c(=O)[nH]c2c1	5582901	YIGYJEWJHOCKSR-UHFFFAOYSA-N	178.147	0.554	0	50	ACAA	
Clc1cc2nncn2cn1	12505138	NXPWNUDUDIHZQC-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
C[C@@H](N)c1nnc2n1CCC2	12505500	XUTYRPGBNPZBEP-RXMQYKEDSA-N	152.201	0.244	0	50	ACAA	in-vitro
CC[C@H](O)O[C@@H](O)CC	13827790	QYSXYAURTRCDJU-PHDIDXHHSA-N	134.175	0.460	0	50	ACAA	
Cc1c(O)n[nH]c(=O)c1C	15022339	QLFHLLQTPRTMLL-UHFFFAOYSA-N	140.142	0.092	0	50	ACAA	in-vitro
CCCNCCNCCC	19370331	VATUKUMHBXZSCD-UHFFFAOYSA-N	144.262	0.986	0	50	ACAA	
NCc1cncc(N)c1	21984993	CTFJYLZAHUEGGO-UHFFFAOYSA-N	123.159	0.123	0	50	ACAA	in-vitro
COC(=O)[C@H](N)COC(C)(C)C	21991968	MMJPLCPGTJXFNH-ZCFIWIBFSA-N	175.228	0.302	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCC[C@H](O)C1	38888250	OXQRLBFDJMSRMM-BQBZGAKWSA-N	158.197	0.711	0	50	ACAA	in-vitro
CC(C)CN1CC(O)C1	67425153	LOUFPHFLZOBIHA-UHFFFAOYSA-N	129.203	0.319	0	50	ACAA	in-vitro
C[C@H](O)C[C@@H](C)N	75517384	RTFVYTOTESLFBG-UHNVWZDZSA-N	103.165	0.105	0	50	ACAA	in-vitro
O=C(O)C1(F)CCC1	95698621	HNIHOFVDKWEICB-UHFFFAOYSA-N	118.107	0.963	0	50	ACAA	in-vitro
CO[C@H]1C[C@@H]2CC[C@H](C1)N2	100295366	GPCOICWXCKOIEM-RNLVFQAGSA-N	141.214	0.916	0	50	ACAA	in-vitro
NC[C@H]1C[C@H](F)C1	102145566	NEDGZUPNRVBWQP-SYDPRGILSA-N	103.140	0.693	0	50	ACAA	
C[C@]1(N)CC[C@H](O)CC1	103539513	KVXJOQDOXLXUSA-LJGSYFOKSA-N	129.203	0.639	0	50	ACAA	
Nc1cnn([C@H]2CC[C@H](O)CC2)c1	146517684	SEOVCKDZPLPWFS-DTORHVGOSA-N	181.239	0.941	0	50	ACAA	
CO[C@@H]1CCN[C@@H]1C1CC1	258633367	YCNDTJYLGJECKM-HTQZYQBOSA-N	141.214	0.773	0	50	ACAA	
COC(=O)[C@@]1(CCCN)CC1(F)F	1554770404	LNYOXVMXHYEKEP-SSDOTTSWSA-N	193.193	0.924	0	50	ACAA	
CC(=O)N1CCN2CCCC[C@H]1C2	1875279479	MQDLOLKBWXMWHR-JTQLQIEISA-N	182.267	0.703	0	50	ACAA	
Cc1cccc(N2CCNCC2)n1	4341	VOSMEFSBAHULFT-UHFFFAOYSA-N	177.251	0.800	0	50	ACAA	in-vitro
NNc1ccc2[nH]c(=O)[nH]c2c1	39384	IEPFURGRZZZESU-UHFFFAOYSA-N	164.168	0.142	0	50	ACAA	
CCc1cc(C(=O)O)n(C)n1	336995	AYPCLZDGADHRDL-UHFFFAOYSA-N	154.169	0.681	0	50	ACAA	in-vitro
COc1cccnc1N1CCNCC1	2527247	KLNMSBVPRVBART-UHFFFAOYSA-N	193.250	0.500	0	50	ACAA	in-vitro
C[C@@H]1N[C@@H](C(=O)O)CS1	2565139	FHTPNEYXMGZOSH-QWWZWVQMSA-N	147.199	0.122	0	50	ACAA	in-vitro
NCC1CCOCC1	2577849	IPBPLHNLRKRLPJ-UHFFFAOYSA-N	115.176	0.372	0	50	ACAA	biogenic,in-vitro
C[C@@H](N)c1cn2ncsc2n1	19091535	BWBUVWWRFYETLI-SCSAIBSYSA-N	168.225	0.811	0	50	ACAA	
NC[C@@H]1Cc2ccccc2CN1	21984747	QQDYNQIMTRERLH-JTQLQIEISA-N	162.236	0.660	0	50	ACAA	
CC(C)N1CCC(C(N)=O)CC1	32751295	HHDOKHDZYBOLAM-UHFFFAOYSA-N	170.256	0.592	0	50	ACAA	
O=C1NCCn2cccc21	33835873	CKDOLMXYCOTPEK-UHFFFAOYSA-N	136.154	0.232	0	50	ACAA	in-vitro
Nc1ccc(-c2noc(=O)[nH]2)cc1	35881944	DCTSCCYMGLMYKY-UHFFFAOYSA-N	177.163	0.612	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCNC[C@H]1C(F)(F)F	82909818	VJGRMYDXYFSTGD-RFZPGFLSSA-N	197.156	0.859	0	50	ACAA	
C[C@H](C(=O)O)c1ccc(C(N)=O)cc1	98181577	MUWUEBLDZNJSQR-LURJTMIESA-N	193.202	0.974	0	50	ACAA	
O=C1NC(S)=NC12CCCC2	169008471	HLNIWBNQRJUEFK-UHFFFAOYSA-N	170.237	0.715	0	50	ACAA	in-vitro
C[C@@H]1C(=O)[C@H]2[C@H]1C(C)(C)S2(=O)=O	216343228	MLAJVNIJHVOVTR-KZLJYQGOSA-N	188.248	0.397	0	50	ACAA	
C[C@@H]1CCN(Cc2nccc(N)n2)C1	225497599	NLBDKYUITNMONJ-MRVPVSSYSA-N	192.266	0.901	0	50	ACAA	
CCNC(=O)[C@@H](O)Cc1ccccc1	238250345	KRHIPYMMRCZUMF-JTQLQIEISA-N	193.246	0.726	0	50	ACAA	
O=c1ccc(CC2CCNCC2)c[nH]1	238644388	KUZFPXHZTNYCNP-UHFFFAOYSA-N	192.262	0.917	0	50	ACAA	
COC(=O)C(=O)OCC(F)(F)F	238855210	QSNCGGSHECUXPJ-UHFFFAOYSA-N	186.085	0.265	0	50	ACAA	in-vitro
O[C@@H]1C[C@@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H](O)[C@@H]([C@H]14)[C@H]2[C@@H]35	247854405	ISGSXXAFZPIHMC-DQTXGXKNSA-N	192.258	0.486	0	50	ACAA	
N[C@H]1CC[C@H](c2nnc[nH]2)CC1	306548159	OAMZBBRGCCAGJL-LJGSYFOKSA-N	166.228	0.790	0	50	ACAA	
C1NC[C@@H]2[C@@H]1[C@H]1COC[C@H]21	521399602	LIIAQGIQXMCMMB-WCTZXXKLSA-N	139.198	0.098	0	50	ACAA	
C=CC(=O)N1CC2(CCOCC2)C1	820436619	DMHXYBDKRHUTEO-UHFFFAOYSA-N	181.235	0.811	0	50	ACAA	
CC(C)Cc1cc(C(N)=O)nc(O)n1	1857698957	BWYFYCQEAQGZTL-UHFFFAOYSA-N	195.222	0.480	0	50	ACAA	
NC[C@H]1NC(=O)c2ccccc21	1857783903	LYNVEDLOCYJVRU-MRVPVSSYSA-N	162.192	0.430	0	50	ACAA	
CCC(=N)N	1420834	GNFWGDKKNWGGJY-UHFFFAOYSA-N	72.111	0.332	0	50	ACAA	in-vitro
C[C@@H]1CN[C@H](C(=O)O)C1	1605761	KKJQZEWNZXRJFG-WHFBIAKZSA-N	129.159	0.069	0	50	ACAA	endogenous,in-man
CC(=O)Cn1ccc(C)n1	2537749	XDMSPPHMAZVVAT-UHFFFAOYSA-N	138.170	0.781	0	50	ACAA	in-vitro
Cn1cc(F)ccc1=O	2539942	MZSVPTRXUHRPHP-UHFFFAOYSA-N	127.118	0.524	0	50	ACAA	
C=CC(=O)OCCOCCOCC	2560646	FTALTLPZDVFJSS-UHFFFAOYSA-N	188.223	0.769	0	50	ACAA	in-vitro
CCOC(=O)c1cn[nH]c1N	4261766	YPXGHKWOJXQLQU-UHFFFAOYSA-N	155.157	0.169	0	50	ACAA	in-vitro
CC[C@H](CO)NCc1ccncc1	5823252	MNDDVQNBQVPGAG-SNVBAGLBSA-N	180.251	0.942	0	50	ACAA	
Nc1nonc1-c1ccccn1	6658119	YCTYDPWVVZBIOT-UHFFFAOYSA-N	162.152	0.714	0	50	ACAA	in-vitro
CCc1cc(=O)[nH]c(=S)[nH]1	13468358	GEDSLQYKIOAKQA-UHFFFAOYSA-N	156.210	0.995	0	50	ACAA	in-vitro
CCCCNC(=O)C1CCNCC1	19410080	GKCROKLQKJMQMJ-UHFFFAOYSA-N	184.283	0.902	0	50	ACAA	in-vitro
CNc1nccnc1[C@@H]1CCCN1	19686643	YOJGQPIZISBZMZ-ZETCQYMHSA-N	178.239	0.943	0	50	ACAA	
OCCOc1ccc(CO)cc1	20031072	HICCZTUIGGIKQZ-UHFFFAOYSA-N	168.192	0.550	0	50	ACAA	in-vitro
CC(C)N(C)CCN	22172146	QZNLXSYPOLTMIP-UHFFFAOYSA-N	116.208	0.285	0	50	ACAA	in-vitro
N[C@@H]1CCN(c2cccnc2)C1	31992588	LVGMMVAWLISWJD-MRVPVSSYSA-N	163.224	0.619	0	50	ACAA	in-vitro
O=C1CCCN1CCN1CCCC1=O	34130226	AZAMPMUEKXNYFW-UHFFFAOYSA-N	196.250	0.231	0	50	ACAA	
Cc1cc(=O)[nH]c(NC2CC2)n1	58823950	GRPJAAUDKBEEQN-UHFFFAOYSA-N	165.196	0.653	0	50	ACAA	
CN[C@]1(C)CCOC1	82835640	AWSAOVYQXAXFPE-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	
Nc1ccc(C(=O)NC2CC2)nc1	83963849	MQTUMWNZSUIWQI-UHFFFAOYSA-N	177.207	0.556	0	50	ACAA	
CON(C)C(=O)n1ccnc1	86014415	DOQREVDTYAHWSN-UHFFFAOYSA-N	155.157	0.344	0	50	ACAA	
Cn1nc(CO)c2c1CCC2	165421531	GXTQDTXWYDZHAP-UHFFFAOYSA-N	152.197	0.401	0	50	ACAA	
O=C(O)c1ccc(N[N+](=O)[O-])nc1	221290611	OFWPHLJCNRCENK-UHFFFAOYSA-N	183.123	0.383	0	50	ACAA	in-vitro
CCN1CC[C@@H]2NCCO[C@H]2C1	238854918	PNEKHLPPHFHBOC-IUCAKERBSA-N	170.256	0.069	0	50	ACAA	
N[C@@H](C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2	251520475	WSYBJHMJCCMCNJ-RULNZFCNSA-N	169.224	0.835	0	50	ACAA	
O[C@H]1CCN[C@]12CCSC2	258145590	RONUWACGYCYREO-BQBZGAKWSA-N	159.254	0.216	0	50	ACAA	
C1CN([C@@H]2CC[C@H]3CNC[C@@H]32)CCO1	306463605	IHEHSFWQPZXNBB-GARJFASQSA-N	196.294	0.317	0	50	ACAA	
C[C@H](NC1(C(N)=O)CC1)[C@@H]1CC12CC2	888095665	PVKCIHVSDPYTNJ-YUMQZZPRSA-N	194.278	0.783	0	50	ACAA	
O=C1C[C@H](CC(F)(F)F)C(=O)N1	1776002700	REAPJYPNCVJBRP-GSVOUGTGSA-N	181.113	0.602	0	50	ACAA	
O=C(O)[C@H](O)c1ccccc1	164392	IWYDHOAUDWTVEP-SSDOTTSWSA-N	152.149	0.805	0	50	ACAA	endogenous,in-man
Nc1cccc(C(=O)O)c1C(=O)O	389579	WGLQHUKCXBXUDV-UHFFFAOYSA-N	181.147	0.665	0	50	ACAA	in-vitro
Nc1nc(F)nc2[nH]cnc12	1641355	WKMPTBDYDNUJLF-UHFFFAOYSA-N	153.120	0.074	0	50	ACAA	in-vitro
COCCCO	1995287	JDFDHBSESGTDAL-UHFFFAOYSA-N	90.122	0.015	0	50	ACAA	in-vitro
CCN(C)C	2034511	DAZXVJBJRMWXJP-UHFFFAOYSA-N	73.139	0.568	0	50	ACAA	in-vitro
CC(=O)O[C@@H]1CCC[C@H]1O	4521098	YRJFZPSFQDTFRK-RNFRBKRXSA-N	144.170	0.463	0	50	ACAA	
Cc1nnc(NN)s1	9584705	PSWYDEPZBJNSQS-UHFFFAOYSA-N	130.176	0.132	0	50	ACAA	in-vitro
CC(=O)N[C@@H](CC1CC1)C(=O)O	16696743	ZVTFPQYGJPTFQH-ZETCQYMHSA-N	171.196	0.376	0	50	ACAA	in-vitro
O=C(O)[C@@H]1NC2CCC1CC2	26895343	YDIUZWIFYIATRZ-KPGICGJXSA-N	155.197	0.602	0	50	ACAA	in-vitro
COC1(OC)CC(CO)C1	38948801	PPZLOPBUFOFNKE-UHFFFAOYSA-N	146.186	0.378	0	50	ACAA	in-vitro
CN(C)C(=O)c1ccc(CO)o1	42383777	STHHXHFVSLGYAS-UHFFFAOYSA-N	169.180	0.474	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCCNCC1	67425236	CPQNSCBDTYTUGF-MRVPVSSYSA-N	142.246	0.690	0	50	ACAA	in-vitro
COc1cccc(C2(N)COC2)c1	67802756	YODQTGCWDBVPMA-UHFFFAOYSA-N	179.219	0.879	0	50	ACAA	in-vitro
NCC1(F)CCC1	96028929	RZWAZRQVBUSOLT-UHFFFAOYSA-N	103.140	0.837	0	50	ACAA	in-vitro
C=CC(=O)N[C@H]1CCO[C@@H]1C	133451064	HYGSDGLUZFUHSI-RQJHMYQMSA-N	155.197	0.466	0	50	ACAA	
NC[C@H]1CC[C@@H](CO)CC1	145629506	WWDKVICMJWBJKJ-ZKCHVHJHSA-N	143.230	0.744	0	50	ACAA	in-vitro
N[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	238855299	RKSWLMCWQKHBKD-QYYLWSOASA-N	123.199	0.990	0	50	ACAA	
CC1(C)N[N@@]1CCCC[N@]1NC1(C)C	1857524649	MIDIHIBUIYDJQQ-KBPBESRZSA-N	198.314	0.879	0	50	ACAA	
O=C(O)[C@]12C[C@H]1Cc1c[nH]nc12	1857780548	PTKUEPXMQIXSHQ-SVGQVSJJSA-N	164.164	0.308	0	50	ACAA	
N=c1[nH]c(C2CC(O)C2)cs1	1857782893	AFVORHIRGSPOPX-UHFFFAOYSA-N	170.237	0.794	0	50	ACAA	
Cn1ccc(=N)cc1	330933	JWTVWQUUKNZIHH-UHFFFAOYSA-N	108.144	0.505	0	50	ACAA	
O=C(NCO)c1ccccc1O	394155	LJZYAHCUAUNANB-UHFFFAOYSA-N	167.164	0.072	0	50	ACAA	
COC(=O)c1nccnc1Cl	1443108	SSXOFWYPCZOGBM-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
CO[C@@H](O)C(F)(F)F	2040621	GWTBCUWZAVMAQV-UWTATZPHSA-N	130.065	0.514	0	50	ACAA	
CN(C)c1ncc(C(=O)O)cn1	4198680	GQCWZXRVFHICLV-UHFFFAOYSA-N	167.168	0.241	0	50	ACAA	in-vitro
Cn1cn[nH]c1=S	4529133	AGWWTUWTOBEQFE-UHFFFAOYSA-N	115.161	0.478	0	50	ACAA	in-vitro
C1=CCNC1	4682861	JVQIKJMSUIMUDI-UHFFFAOYSA-N	69.107	0.146	0	50	ACAA	in-vitro
N[C@@H]1Cc2ccccc2NC1=O	12377414	ANZIRVOGVJLJHE-SSDOTTSWSA-N	162.192	0.509	0	50	ACAA	in-vitro
CCCn1cnnc1[C@@H](C)N	15080795	RULVBFSANFIEMN-ZCFIWIBFSA-N	154.217	0.708	0	50	ACAA	in-vitro
COC(=O)Cc1cccc(N)c1	19726663	BVKGNQRDVFGNIW-UHFFFAOYSA-N	165.192	0.984	0	50	ACAA	in-vitro
NC(=O)Cc1ccccc1F	33029051	DJSDMLCYBAQMCB-UHFFFAOYSA-N	153.156	0.854	0	50	ACAA	in-vitro
Nc1cccc(CCO)n1	38845527	OVUUQOXHSUUDPI-UHFFFAOYSA-N	138.170	0.199	0	50	ACAA	
CCOC(=O)c1cc(=O)cco1	39224517	YMLYKYFIFFAKJC-UHFFFAOYSA-N	168.148	0.817	0	50	ACAA	
CCOC(=O)c1ncsc1N	39255318	AZDIMLOSMFZQLP-UHFFFAOYSA-N	172.209	0.902	0	50	ACAA	in-vitro
CCOC(=O)c1cn[nH]c1CN	118639700	ZWIJQVKGWPTVFR-UHFFFAOYSA-N	169.184	0.045	0	50	ACAA	
C[C@H](CCO)NCc1ccnn1C	118906409	LMMBRTIQEGXMKV-MRVPVSSYSA-N	183.255	0.281	0	50	ACAA	
C[C@](O)(C(=O)O)[C@H](N)c1ccccc1	142381050	KWMUZGYBMJUQMI-PSASIEDQSA-N	195.218	0.522	0	50	ACAA	
O=C(O)[C@@H]1CC2(CC2)CN1	144063410	HWOAMAASOUOLEG-YFKPBYRVSA-N	141.170	0.213	0	50	ACAA	
Cc1nc(C(=O)O)c2cc[nH]c2n1	148760427	APBKRIYJWJVLCS-UHFFFAOYSA-N	177.163	0.965	0	50	ACAA	
COC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1N	168155834	JPBJMTQAACXLEW-DKXJUACHSA-N	167.208	0.309	0	50	ACAA	
N[C@@H]1C[C@@H]2CC[C@H](C1)[C@@H]2O	307369525	OQEQDEPUUVCWCA-WZQOZDJLSA-N	141.214	0.495	0	50	ACAA	
CC(C)(C)OC(=O)N1CC(=O)CO1	521399546	ZPQSDGVNMBMKNI-UHFFFAOYSA-N	187.195	0.738	0	50	ACAA	in-vitro
Cn1c(=O)n(C)c2cc(CN)ccc21	215305	GDVGETHSXBLPHM-UHFFFAOYSA-N	191.234	0.336	0	50	ACAA	in-vitro
COc1ncnc(Cl)c1N	331857	SDMMBMBLFCTDIJ-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
COC(=O)c1cc(Cl)ncn1	1689044	IAEUEOUJKNGPMO-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@]1(C(=O)O)C(F)(F)F	1774500	PKHUWUZQELPYRZ-VHUNDSFISA-N	198.096	0.724	0	50	ACAA	
N=c1c[n+](C2CCCCC2)[nH]o1	15962208	YPPZWMTYTNOSKM-UHFFFAOYSA-N	168.220	0.880	0	50	ACAA	
Cc1nc(C2CCNCC2)no1	19686204	ARRIZRNPHNCKOQ-UHFFFAOYSA-N	167.212	0.845	0	50	ACAA	in-vitro
CC(C)(O)[C@H]1CCNC1	34183862	IYRJODMZHWPACV-LURJTMIESA-N	129.203	0.367	0	50	ACAA	in-vitro
CCn1c(CO)n[nH]c1=S	39063342	YQPGYVHFGVIGIQ-UHFFFAOYSA-N	159.214	0.453	0	50	ACAA	
COc1nccc(C(=O)O)n1	39248268	POQZDRCLBKQLRD-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	
CCc1cc(N)ncn1	40765077	UOMLWNRTYQTWFT-UHFFFAOYSA-N	123.159	0.621	0	50	ACAA	in-vitro
Clc1cncc2nncn12	78210682	JUOACTFGHZKVMT-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
N[C@H]1C(=O)NCc2ccccc21	82046675	PRVYXGQGPCTVJF-MRVPVSSYSA-N	162.192	0.316	0	50	ACAA	
CC1(C)OCC[C@]1(O)[C@H](N)C1CC1	958527969	JVOGMLAVYOABQR-SCZZXKLOSA-N	185.267	0.654	0	50	ACAA	
COc1cc[n+]([O-])cc1C	331028	BTHHSVRNEVRRCX-UHFFFAOYSA-N	139.154	0.637	0	50	ACAA	in-vitro
Nc1nc(=O)[nH]cc1Br	967468	QFVKLKDEXOWFSL-UHFFFAOYSA-N	190.000	0.115	0	50	ACAA	in-vitro
CCN(CC)CCC(=O)OC	1555284	MGOYBMFCELTAHS-UHFFFAOYSA-N	159.229	0.891	0	50	ACAA	
CNC(=O)C(C)(C)Br	1729220	JJDUHFSDEPSCOX-UHFFFAOYSA-N	180.045	0.906	0	50	ACAA	in-vitro
COc1ccc(C(=O)NCCO)cc1	3165535	DGDMHHBTEPQLHQ-UHFFFAOYSA-N	195.218	0.417	0	50	ACAA	in-vitro
C[C@@H]1CC(C)(C)[C@H](CN)[C@@H]1N	3861411	QKHWUKPTSMULMZ-BWZBUEFSSA-N	156.273	0.955	0	50	ACAA	
c1cnn(C[C@H]2CCCN2)c1	12398320	NROSSDZFPHQESU-MRVPVSSYSA-N	151.213	0.635	0	50	ACAA	in-vitro
O=c1ncc(Cl)c[nH]1	15721423	OCSYCDVQABSEPJ-UHFFFAOYSA-N	130.534	0.423	0	50	ACAA	in-vitro
COc1cccc(O)c1N	61957993	DAHKWRIKVUJPMO-UHFFFAOYSA-N	139.154	0.983	0	50	ACAA	in-vitro
Cc1nc(Cl)nc(N(C)C)n1	78210662	AWAOCZPYQILHIU-UHFFFAOYSA-N	172.619	0.899	0	50	ACAA	in-vitro
CCO[C@H]1C[C@H](N)C1	103537666	JEUJTNFONKUPKD-OLQVQODUSA-N	115.176	0.513	0	50	ACAA	
O=[N+]([O-])/C=C/c1ncc[nH]1	147875879	RCHUTZNXABCVOO-DAFODLJHSA-N	139.114	0.657	0	50	ACAA	
CCNC(=O)N1CCCO1	164598849	ACXDLATWGZUBGD-UHFFFAOYSA-N	144.174	0.353	0	50	ACAA	
O=C(O)c1cnc2ncc(F)cn12	199505400	MTZXSRXTYNQYQO-UHFFFAOYSA-N	181.126	0.567	0	50	ACAA	
O=C1[C@H]2OC[C@@H](O2)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	245236942	WWJUWUYPLQLOEI-CPMYNFSBSA-N	192.214	0.749	0	50	ACAA	
OC[C@H]1[C@@H]2C=C[C@@H]([C@H]3C[C@H]23)[C@H]1CO	247875878	NWMGERZRNVLCAR-FKSVDQQFSA-N	180.247	0.655	0	50	ACAA	
CCC[C@@H](N)C1(O)CCNCC1	958527982	KEDDGDITEDOHPF-MRVPVSSYSA-N	172.272	0.228	0	50	ACAA	
COCC12COC(CN)(C1)C2	1554770503	PZNJIRMOQPCWFZ-UHFFFAOYSA-N	157.213	0.141	0	50	ACAA	
C[C@@]12CNC[C@]1(C(=O)O)C2	1857779046	HYKHJTZWVJTAOH-RQJHMYQMSA-N	141.170	0.071	0	50	ACAA	
Cn1cnc2ccc(N)cc2c1=O	91925	PKPUWVULEUYWLR-UHFFFAOYSA-N	175.191	0.516	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2	403197	UXAWXZDXVOYLII-HTQZYQBOSA-N	198.266	0.968	0	50	ACAA	in-vitro
CCC(=O)C(=O)O	1532540	TYEYBOSBBBHJIV-UHFFFAOYSA-N	102.089	0.050	0	50	ACAA	endogenous,in-man
CCOC(=O)C(F)F	2040590	GZKHDVAKKLTJPO-UHFFFAOYSA-N	124.086	0.815	0	50	ACAA	in-vitro
O=C1CNc2ccc(C(=O)O)cc2N1	2454565	KNJZSRZUSLBDSJ-UHFFFAOYSA-N	192.174	0.749	0	50	ACAA	in-vitro
COC(=O)[C@@H](CN)c1ccccc1	4312854	WSDDSIXJNPGPSI-VIFPVBQESA-N	179.219	0.902	0	50	ACAA	in-vitro
CCCC(=O)C(=O)OCC	5819577	YERWBBMSDMSDKT-UHFFFAOYSA-N	144.170	0.919	0	50	ACAA	in-vitro
COC(=O)c1ccc(O)cc1N	13352606	JQBBOJKNCVSVOF-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCCNC1	19735481	NMGVIZJUIPNHLI-SSDOTTSWSA-N	128.219	0.300	0	50	ACAA	in-vitro
Cn1nnc2c(N)cccc21	32189614	YQOPKUFXAXHGRJ-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	in-vitro
Oc1ccon1	34049559	FUOSTELFLYZQCW-UHFFFAOYSA-N	85.062	0.380	0	50	ACAA	in-vitro
COCCO[C@H]1CCNC1	36142130	IUCVEPJVGGMMLK-ZETCQYMHSA-N	145.202	0.011	0	50	ACAA	in-vitro
CC(C)C[C@](C)(O)C(=O)O	40733684	CWMPKCMFWTVVMX-ZETCQYMHSA-N	146.186	0.868	0	50	ACAA	in-vitro
Cc1cccc([C@@H](N)CC(=O)O)n1	44215053	CUEBONMUCGSKMP-ZETCQYMHSA-N	180.207	0.865	0	50	ACAA	
Cc1nc2ccc(O)cc2c(=O)n1N	61714955	WMHGSEBKCDYZBB-UHFFFAOYSA-N	191.190	0.124	0	50	ACAA	
C[C@H]1Oc2cccnc2NC1=O	71485486	NAUMYXMBWPUXRJ-RXMQYKEDSA-N	164.164	0.801	0	50	ACAA	in-vitro
COc1ncc(N)c(C)n1	82837467	XBZVMOAYTYONPW-UHFFFAOYSA-N	139.158	0.376	0	50	ACAA	
CO[C@@H]1C[C@H](O)C1(C)C	85508502	KPEQWKNUQXHLHA-NTSWFWBYSA-N	130.187	0.792	0	50	ACAA	
COC(=O)c1cc(OC)nn1C	137674027	AJNPYYYAGKQFPX-UHFFFAOYSA-N	170.168	0.215	0	50	ACAA	
CC1=NS(=O)(=O)CC1	143437970	ADXOWPSNHDMYNN-UHFFFAOYSA-N	133.172	0.181	0	50	ACAA	
CN1CCCN(C#N)CC1	168161082	XOEKYSUSOMEIGL-UHFFFAOYSA-N	139.202	0.105	0	50	ACAA	
COc1cccc2nc(CO)cn12	257895858	ODXKSCQYJLTXRX-UHFFFAOYSA-N	178.191	0.835	0	50	ACAA	in-vitro
Brc1cn2cnnc2cn1	306589804	XJCDNRHRWDUUQA-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	
Cn1cnc(COCC(=O)O)c1	958528947	ZLJDQAQDHNUQNB-UHFFFAOYSA-N	170.168	0.021	0	50	ACAA	
O=C(O)c1ccc2nonc2c1	158671	WZUFYJFTOVGJJT-UHFFFAOYSA-N	164.120	0.921	0	50	ACAA	in-vitro
CC(C)(C)[C@@H](N)C(=O)O	389551	NPDBDJFLKKQMCM-BYPYZUCNSA-N	131.175	0.444	0	50	ACAA	biogenic,in-vitro
N[C@@H](CO)C1CCSCC1	2527674	OIHHYKIZFZQFAV-ZETCQYMHSA-N	161.270	0.449	0	50	ACAA	
O=Cc1ccc[nH]c1=O	3883730	DNTYEVWEOFZXFE-UHFFFAOYSA-N	123.111	0.187	0	50	ACAA	in-vitro
Cc1nc(=O)[nH]c2c1CCCC2	4024081	SBWKGXYIVNLNHY-UHFFFAOYSA-N	164.208	0.957	0	50	ACAA	in-vitro
N[C@H]1CCCC[C@@H]1C(=O)O	4202335	USQHEVWOPJDAAX-WDSKDSINSA-N	143.186	0.589	0	50	ACAA	in-vitro
CCCN(CCCN)N(O)N=O	4262467	CXQCOPWRDNFJDZ-UHFFFAOYSA-N	176.220	0.335	0	50	ACAA	in-vitro
Nc1ccncc1CO	4352674	WNBVEYMTVDMSFZ-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
C[C@H](CO)n1ccnc1	5115934	ZEMKCDHZMTZUKJ-ZCFIWIBFSA-N	126.159	0.436	0	50	ACAA	
O=c1ncn(-c2cccc(Cl)n2)[nH]1	5763725	UXHMOISHVNOJII-UHFFFAOYSA-N	196.597	0.609	0	50	ACAA	in-vitro
CC(C)N1CC[C@H](C(=O)O)C1	12382463	OIBRWNMZOQFCTH-ZETCQYMHSA-N	157.213	0.801	0	50	ACAA	
C[C@H](N)CCN1CCOCC1	12383410	GWAZLPJZKQFTRM-QMMMGPOBSA-N	158.245	0.056	0	50	ACAA	in-vitro
Nc1cccc(N2C(=O)CNC2=O)c1	19413991	XIUYXOWPYURVSI-UHFFFAOYSA-N	191.190	0.325	0	50	ACAA	in-vitro
NCc1cccc(C(=O)O)n1	35269649	KKWKBQBRQWNTPN-UHFFFAOYSA-N	152.153	0.239	0	50	ACAA	
Nc1ccnc(CO)c1	35569709	ZBKZWFGHOALGNP-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
N[C@@H]1CCN(CC(F)(F)F)C1	37241316	NSCLPIBLZPOZRN-RXMQYKEDSA-N	168.162	0.582	0	50	ACAA	in-vitro
COc1ccnc(C(=O)O)c1OC	59861575	NQRYGZZOEKGPKR-UHFFFAOYSA-N	183.163	0.797	0	50	ACAA	in-vitro
C[C@H](N)C1CCOCC1	66055003	WMPAKQDIADKRAQ-LURJTMIESA-N	129.203	0.760	0	50	ACAA	in-vitro
COC(=O)/C=C\c1n[nH]c(Cl)n1	74941320	ITDXJJYTVKMMEJ-IHWYPQMZSA-N	187.586	0.644	0	50	ACAA	
FC(F)C1CNC1	78210790	IMROEAZUSMCUNE-UHFFFAOYSA-N	107.103	0.471	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2NCC[C@@H]21	95630797	BDVMAANWMDTLFP-YUMQZZPRSA-N	198.266	0.968	0	50	ACAA	
CC[C@H](CC(=O)O)NC(C)=O	115331435	OPGHHOANGOXTMI-ZCFIWIBFSA-N	159.185	0.376	0	50	ACAA	
O=C(O)CCCc1cnccn1	116766527	BZBFTJPMOATYLJ-UHFFFAOYSA-N	166.180	0.884	0	50	ACAA	
COC(=O)c1c(C)nn(C)c1N	148983223	IJPMTVHWFXFUOV-UHFFFAOYSA-N	169.184	0.097	0	50	ACAA	
C[C@@H]1[C@H](O)C[C@H]2CC[C@H]1N2	257621701	VBTMQFIFKIXYBP-LXGUWJNJSA-N	141.214	0.508	0	50	ACAA	in-vitro
NCCc1nc(C(F)F)no1	669371833	AYQCDHISXVXMLF-UHFFFAOYSA-N	163.127	0.508	0	50	ACAA	
CCCCN1C[C@@H]2CNC[C@@]2(CO)C1	1772709151	HCHOTBAURIMFML-QWRGUYRKSA-N	198.310	0.300	0	50	ACAA	
C[C@H]1NCCn2nc(C3CC3)nc21	2356142000	ZKJDTZFRMKOJDT-ZCFIWIBFSA-N	178.239	0.820	0	50	ACAA	
N[C@H](CC(=O)O)c1cccnc1	1471036	QOTCEJINJFHMLO-SSDOTTSWSA-N	166.180	0.556	0	50	ACAA	biogenic,in-vitro
Cc1ccon1	1683907	CUMCMYMKECWGHO-UHFFFAOYSA-N	83.090	0.983	0	50	ACAA	in-vitro
CN1[C@H]2CSC[C@H]1CC(=O)C2	1721850	NYRXKNVUTSUPFL-RNFRBKRXSA-N	171.265	0.765	0	50	ACAA	
NCc1ccc(C(=O)O)o1	4904129	FUHVYJBSPHDDNU-UHFFFAOYSA-N	141.126	0.437	0	50	ACAA	in-vitro
CNC[C@H](O)c1cccc(OC)c1	5996394	ZIGVURPVSKJORL-JTQLQIEISA-N	181.235	0.948	0	50	ACAA	in-vitro
NCCOc1cccc(C(=O)O)c1	6658085	WLBCCLZJSPBNMU-UHFFFAOYSA-N	181.191	0.722	0	50	ACAA	
CCc1nnc2sc(N)nn12	9286887	IAPPTBCWQNIGLT-UHFFFAOYSA-N	169.213	0.330	0	50	ACAA	in-vitro
OC[C@H]1CCCC12OCCO2	16697698	QKBNMPDZDDIKRD-SSDOTTSWSA-N	158.197	0.522	0	50	ACAA	
O=C(O)[C@H]1CC2CCN1CC2	26895449	LIUAALCHBQSCCX-SSDOTTSWSA-N	155.197	0.555	0	50	ACAA	in-vitro
C[C@H]1NC(=O)[C@@H]1C	34200458	HUCDNALJLARZTQ-QWWZWVQMSA-N	99.133	0.141	0	50	ACAA	
O=c1[nH]ncn1-c1ccccc1F	38537172	RUAZYMIYEVXDRP-UHFFFAOYSA-N	179.154	0.700	0	50	ACAA	in-vitro
CCCCOC(=O)/C=C\C(=O)O	100018115	UTOVMEACOLCUCK-PLNGDYQASA-N	172.180	0.971	0	50	ACAA	
O=C(O)[C@@H]1CC[C@@H]2CCC(=O)N2C1	145515425	WFQSFUFRBIREPZ-RNFRBKRXSA-N	183.207	0.472	0	50	ACAA	
C[Si](C)(C)CO	169746901	ZQKNBDOVPOZPLY-UHFFFAOYSA-N	104.225	0.856	0	50	ACAA	
CC1(C)OB(O)c2cc(N)ccc21	200312833	MAOKJYHLICDJNY-UHFFFAOYSA-N	177.012	0.222	0	50	ACAA	
Cn1cc(C2CCNCC2)ccc1=O	202114497	HYRHIQNJKBMUPX-UHFFFAOYSA-N	192.262	0.852	0	50	ACAA	
O=Cc1coc(C(=O)O)c1	211719421	VGJYVADXDZIDMK-UHFFFAOYSA-N	140.094	0.790	0	50	ACAA	
N[C@H]1CC[C@@H](N2CCC(O)CC2)CC1	238689164	VOBPNDPHDKQZIW-MGCOHNPYSA-N	198.310	0.713	0	50	ACAA	
Cn1ncn(Cc2ccsc2)c1=O	306364342	GEDMBAYWCZEHEP-UHFFFAOYSA-N	195.247	0.692	0	50	ACAA	
CC[C@@H]1CNC(=O)[C@@H](C(=O)O)C1	521400656	OHCQFAJUOGVCMO-WDSKDSINSA-N	171.196	0.233	0	50	ACAA	
COC(=O)C1(C(=O)OC)CC=CC1	77617	PQMIUYZOJQILOZ-UHFFFAOYSA-N	184.191	0.669	0	50	ACAA	in-vitro
COc1ccnc(OC)n1	156811	KEVRHVMWBKFGLO-UHFFFAOYSA-N	140.142	0.494	0	50	ACAA	in-vitro
O=C1NCCN2CCCCC[C@H]12	251449	CDOWWLAUOWFXOK-MRVPVSSYSA-N	168.240	0.361	0	50	ACAA	
O=C(O)CCc1ncccn1	392484	UXTNNDRHOGJJFE-UHFFFAOYSA-N	152.153	0.494	0	50	ACAA	in-vitro
CCn1nnc(-c2ccc(N)cc2)n1	873679	XHJVWDBSIBURKF-UHFFFAOYSA-N	189.222	0.942	0	50	ACAA	in-vitro
CSCCN	1692565	CYWGSFFHHMQKET-UHFFFAOYSA-N	91.179	0.308	0	50	ACAA	in-vitro
CNC[C@H]1CCN(C)C1	4384257	ZLDWGNZSKNMPRQ-SSDOTTSWSA-N	128.219	0.158	0	50	ACAA	in-vitro
Cc1nnc(N)s1	8615005	HMPUHXCGUHDVBI-UHFFFAOYSA-N	115.161	0.429	0	50	ACAA	in-vitro
NCCc1cn2cccnc2n1	11569905	AQDOETBQHPTIFT-UHFFFAOYSA-N	162.196	0.231	0	50	ACAA	
CN(C)[C@H](CN)c1ccco1	19362025	AZJFCUDCKGDHOQ-SSDOTTSWSA-N	154.213	0.841	0	50	ACAA	in-vitro
CC(C)c1cc(=O)[nH]cn1	26420668	ZNWRDDRXQOKOLM-UHFFFAOYSA-N	138.170	0.893	0	50	ACAA	in-vitro
O=Cc1nccnc1Cl	26897747	QRVSQUNWTBLLOC-UHFFFAOYSA-N	142.545	0.943	0	50	ACAA	in-vitro
Clc1ncnc2c1CNCC2	35270215	SAAGHRIZYAVSBK-UHFFFAOYSA-N	169.615	0.776	0	50	ACAA	
CO[C@H]1CCCN1	39318626	MUWAEBAXEVXDRT-YFKPBYRVSA-N	101.149	0.342	0	50	ACAA	
O[C@@H]1C[C@@H]2C=C[C@H]3C[C@@H](O)C1C23	45027911	KMEWXMMVQQNLKQ-DCHNKEDESA-N	166.220	0.550	0	50	ACAA	
CO[C@H](C)C[C@@H](C)O	78675995	GXVDVJQTXFTVMP-PHDIDXHHSA-N	118.176	0.792	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@@H]2CC[C@H]1N2	95644392	ABNBSYHDPQDEOA-HCWXCVPCSA-N	141.170	0.212	0	50	ACAA	
NC[C@H]1C[C@@H](F)C1	103536547	NEDGZUPNRVBWQP-URHBZAFASA-N	103.140	0.693	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2CCOC[C@H]21	110748945	ASUKEWRBGZOLAH-KVQBGUIXSA-N	142.154	0.354	0	50	ACAA	
COc1c(N)ccc(C(=O)O)c1O	114600066	AYSVPTXKRHVQAE-UHFFFAOYSA-N	183.163	0.681	0	50	ACAA	
N=S1(=O)CCC1	167440288	ZEFVMVQDERGRCQ-UHFFFAOYSA-N	105.162	0.437	0	50	ACAA	
COC(=O)[C@H]1CCCCN1C#N	168226034	KZYNCOQHVWJDLX-SSDOTTSWSA-N	168.196	0.495	0	50	ACAA	
OC[C@H]1CN(c2ccccc2)CCO1	196541936	YZPJSGVWPOVBJV-LLVKDONJSA-N	193.246	0.884	0	50	ACAA	
Cn1c(N)nc2ccc(C(=O)O)cc21	213152676	VBZHWXCSPQDIEK-UHFFFAOYSA-N	191.190	0.854	0	50	ACAA	
C[C@@]1([C@@H]2CCCNC2)COC(=O)N1	258197593	NLXHQUZERHCORF-APPZFPTMSA-N	184.239	0.485	0	50	ACAA	
C=CC(=O)N[C@@H]1CCN(C(C)C)C1=O	708618659	IJTZTVTXUMAMEG-MRVPVSSYSA-N	196.250	0.298	0	50	ACAA	
C=CC(=O)NCc1cnoc1C	953053492	JQAMVQWMGINMQN-UHFFFAOYSA-N	166.180	0.785	0	50	ACAA	
CC1(C)N[N@@]1CCC[N@]1NC1(C)C	1857524843	HQPOMAMOXMTFCL-STQMWFEESA-N	184.287	0.489	0	50	ACAA	
CO[C@@H]1[C@H](N)CC12CCC2	1857782938	DVCCKIHCUKGOOU-RNFRBKRXSA-N	141.214	0.903	0	50	ACAA	
NS(=O)(=O)c1ccc(O)cc1	334835	DIRCLGLKRZLKHG-UHFFFAOYSA-N	173.193	0.040	0	50	ACAA	
COC(=O)N1CCC(C(=O)O)CC1	1405704	FDQGMCHKKYRKCB-UHFFFAOYSA-N	187.195	0.549	0	50	ACAA	in-vitro
C1CCNCC1	1529277	NQRYJNQNLNOLGT-UHFFFAOYSA-N	85.150	0.760	0	50	ACAA	endogenous,in-man
O=C1CCOCC1	6661370	JMJRYTGVHCAYCT-UHFFFAOYSA-N	100.117	0.366	0	50	ACAA	in-vitro
CN(C)CC1CCN(C)CC1	15021710	OKGYHLVBQRUZBI-UHFFFAOYSA-N	156.273	0.890	0	50	ACAA	in-vitro
N[C@@H]1C(=O)Nc2ccc(F)cc21	15635543	CCHUQLXBDSMRIX-ZETCQYMHSA-N	166.155	0.778	0	50	ACAA	in-vitro
CCOC(=O)c1cnc(N)s1	17046237	VNZXERIGKZNEKB-UHFFFAOYSA-N	172.209	0.902	0	50	ACAA	in-vitro
Nc1ccc(N2CCC(O)CC2)nc1	22165211	JFSQCTGGZLCLFF-UHFFFAOYSA-N	193.250	0.625	0	50	ACAA	
C[C@@H](O)c1cnn(C)c1	26546637	NNJMHJRBXQSTCT-RXMQYKEDSA-N	126.159	0.473	0	50	ACAA	in-vitro
CCOC(=O)c1cn2ncccc2n1	34500812	RJOLUKGMRJYPRZ-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
Nc1ccnc(Br)n1	40448434	QILIOIATCPZRJQ-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC(F)(F)CN1	59677650	RPYSGPRTWAWWKK-SCSAIBSYSA-N	165.139	0.157	0	50	ACAA	in-vitro
CN1C[C@]2(CCCNC2)OC1=O	71372397	UVSHUQDLWJHHEB-MRVPVSSYSA-N	170.212	0.191	0	50	ACAA	in-vitro
O=C1NCC2(CC2)CO1	83254435	UPVFDPNFRVTONW-UHFFFAOYSA-N	127.143	0.506	0	50	ACAA	
O=C1C[C@H]2NC(=O)[C@H]1C=C[C@@H]1C[C@@H]12	104281103	IKDZJTGKNAVWBA-VGRMVHKJSA-N	177.203	0.266	0	50	ACAA	
CCOC(=O)[C@H](N)C(=O)C(F)(F)F	113197914	IUEWFLUJXOYZMO-GSVOUGTGSA-N	199.128	0.008	0	50	ACAA	
COC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@@H]2N	306484214	HMSNDRWYYNZIOH-KZVJFYERSA-N	183.251	0.923	0	50	ACAA	
Cc1cc(N2CCC2=O)n(C)n1	521399033	AGMHCVOHWXOOCA-UHFFFAOYSA-N	165.196	0.465	0	50	ACAA	
COC(=O)[C@@H]1C[C@H](N)[C@H]2C[C@H]21	675050682	HVBLUBWAWWNPLU-UCROKIRRSA-N	155.197	0.143	0	50	ACAA	
C=CC(=O)Nc1ncc(C(=O)O)s1	719939245	SOVPJFPHDHIEEB-UHFFFAOYSA-N	198.203	0.966	0	50	ACAA	
NCC12CCC(CC1)NC2=O	1857778173	JQMMRUHPHZQERR-UHFFFAOYSA-N	154.213	0.004	0	50	ACAA	
C[C@@H](O)Cc1nnnn1CC1CC1	1875319427	CAKTUJMNUVPQOG-ZCFIWIBFSA-N	182.227	0.006	0	50	ACAA	
C[C@H]1C[C@H]1C(N)=O	1730119	FGJUPRFXIMWVNF-IUYQGCFVSA-N	99.133	0.128	0	50	ACAA	
CCCN(CCC)C[C@@H](O)CO	2166949	CTSOJEIWXYRSEM-SECBINFHSA-N	175.272	0.462	0	50	ACAA	
CN(C)CP(=O)(O)CN(C)C	3165650	XCHZMONWAUJXFG-UHFFFAOYSA-N	180.188	0.295	0	50	ACAA	
N[C@@H](C(=O)O)c1cccc(O)c1	3870308	DQLYTFPAEVJTFM-SSDOTTSWSA-N	167.164	0.477	0	50	ACAA	biogenic,in-vitro
N[C@@H](Cc1cccnc1)C(=O)O	4222893	DFZVZEMNPGABKO-ZETCQYMHSA-N	166.180	0.036	0	50	ACAA	biogenic,in-vitro
Cc1nc(C)c(C)c(=O)[nH]1	8700019	BIXKUCQZIIOIEC-UHFFFAOYSA-N	138.170	0.695	0	50	ACAA	
CC(C)Oc1c(Cl)c(=O)c1=O	15444554	FOAYRKHCUAPSBU-UHFFFAOYSA-N	174.583	0.723	0	50	ACAA	in-vitro
CCc1noc(CNC)n1	19089546	WBHVOQXHRCGQTP-UHFFFAOYSA-N	141.174	0.351	0	50	ACAA	in-vitro
C[C@H](CN)N1CCCC1	19735764	GUHQLUWDOMXRGQ-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
O=C(c1ccoc1)N1CCNCC1	20282500	PQYHMMSELUVQFX-UHFFFAOYSA-N	180.207	0.325	0	50	ACAA	in-vitro
O=C(O)c1cccc(CO)n1	20357751	SWQMSUWYOLDNBU-UHFFFAOYSA-N	153.137	0.272	0	50	ACAA	in-vitro
Nc1cccnc1CO	21985292	HNCSVMNWPGRJKP-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
CC[C@@H](CO)C(=O)OC	34589389	AICAOTFMUITLFU-YFKPBYRVSA-N	132.159	0.178	0	50	ACAA	in-vitro
CC1=NN(CC(=O)O)CC1	34925271	ISFNUWXLUBPTQA-UHFFFAOYSA-N	142.158	0.153	0	50	ACAA	in-vitro
CCN[C@@H]1CCN(C)C1	37240268	RPTGTAYSFGXFGV-SSDOTTSWSA-N	128.219	0.300	0	50	ACAA	in-vitro
Oc1ccc(CN2CCNCC2)cc1	38086673	CNRXJITXJZQWPJ-UHFFFAOYSA-N	192.262	0.797	0	50	ACAA	in-vitro
CNc1nc(SC)ncc1CO	39168682	NXNGLEYSIAXGCL-UHFFFAOYSA-N	185.252	0.733	0	50	ACAA	in-vitro
CCOC(=N)C(=O)OCC	39283376	DSHWMBCJDOGPTB-UHFFFAOYSA-N	145.158	0.563	0	50	ACAA	in-vitro
CC[C@H]1CNC(=O)CC1=O	40448527	BIPNFYPMYSWIGH-YFKPBYRVSA-N	141.170	0.102	0	50	ACAA	in-vitro
Cc1cc2ncccc2c(=O)n1O	71774373	ULDAGIUSMNXVBU-UHFFFAOYSA-N	176.175	0.942	0	50	ACAA	
O=C(OCc1ccccc1)[C@@H](O)CO	97757571	RDONDBREQKWFBL-VIFPVBQESA-N	196.202	0.083	0	50	ACAA	
Cn1[nH]cc2c(=N)ccnc1-2	170592820	AVFRJVLZIQLFED-UHFFFAOYSA-N	148.169	0.332	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CCCOC1	958527527	BRWJNEAYMPTWRM-JGVFFNPUSA-N	159.229	0.265	0	50	ACAA	
N[C@@H]1[C@@H](C(=O)O)[C@H]2CCCC[C@@H]12	1775955964	CVEGBBSJQUAHNB-YWIQKCBGSA-N	169.224	0.835	0	50	ACAA	
CC1(C)N[N@]1CC[N@]1NC1(C)C	2038835977	BNEBLAOYRKMIAD-TXEJJXNPSA-N	170.260	0.099	0	50	ACAA	
NC(=O)c1cccnc1Cl	152936	ZQZAHPFFZWEUCL-UHFFFAOYSA-N	156.572	0.834	0	50	ACAA	in-vitro
NC(=O)c1nnc2ccccc2c1N	156028	FCYPWSQPDXUBPV-UHFFFAOYSA-N	188.190	0.311	0	50	ACAA	in-vitro
COc1cn(C)c(SC)nc1=O	392491	GKHSGNHTAVGSAO-UHFFFAOYSA-N	186.236	0.511	0	50	ACAA	
Cc1cccc[n+]1CCC(N)=O	393588	WSMLJQMYVLFYGU-UHFFFAOYSA-O	165.216	0.158	0	50	ACAA	in-vitro
NC[C@H]1CCC[C@@H](CN)C1	406903	QLBRROYTTDFLDX-OCAPTIKFSA-N	142.246	0.710	0	50	ACAA	in-vitro
N=C(N)[C@H]1COc2ccccc2O1	2570483	ARTBJOMHJYNLQB-MRVPVSSYSA-N	178.191	0.762	0	50	ACAA	in-vitro
CCn1cc(CNC)cn1	6125786	LNLBAJDAQVQFBD-UHFFFAOYSA-N	139.202	0.622	0	50	ACAA	in-vitro
Nc1nc(Cl)c2[nH]cnc2n1	6523923	RYYIULNRIVUMTQ-UHFFFAOYSA-N	169.575	0.589	0	50	ACAA	in-vitro
COC(=O)[C@@H]1NCSC1(C)C	19941724	VQAXIQTYFVLHJT-YFKPBYRVSA-N	175.253	0.601	0	50	ACAA	
O=C(O)[C@H]1CCc2nccn2C1	34499162	IZKSCLJWFFCROV-LURJTMIESA-N	166.180	0.530	0	50	ACAA	in-vitro
C[C@@H](N)[C@@H]1CCCCN1	34927093	JBZRHQMTFCUHPD-RQJHMYQMSA-N	128.219	0.476	0	50	ACAA	
Cc1noc(CC(=O)O)n1	40546544	SPLXTCXODDVKKW-UHFFFAOYSA-N	142.114	0.005	0	50	ACAA	in-vitro
CC(C)(CO)[C@H]1CO1	43763210	FMSOMPFGGXYNKV-RXMQYKEDSA-N	116.160	0.404	0	50	ACAA	
CCC1(CC)N=C(S)NC1=O	133239622	DUNZCXMRIRFJNU-UHFFFAOYSA-N	172.253	0.961	0	50	ACAA	
O=C(O)[C@@H]1COC2(CCNCC2)C1	150119586	JBRKCQQJLWGEKE-ZETCQYMHSA-N	185.223	0.230	0	50	ACAA	
CS(=O)(=O)N1C[C@@H]2CC=CC[C@H]21	230113600	XMIVXTWKAUFGAW-JGVFFNPUSA-N	187.264	0.596	0	50	ACAA	
NCCCc1nncs1	253533620	SHJZOCMQNQHQGZ-UHFFFAOYSA-N	143.215	0.429	0	50	ACAA	
COC1(C[C@H](N)C(=O)O)CCC1	334163864	QKFLWCDALDONOJ-LURJTMIESA-N	173.212	0.358	0	50	ACAA	
C[C@H]1CNCCN1[C@H]1CC[C@@H](C)NC1	669382554	MLRJTDRUKLKNPO-VWYCJHECSA-N	197.326	0.421	0	50	ACAA	
C[C@H]1CC[C@H](N2CCC(=O)CC2)CN1	669382990	QGRHQSMFAVDLJV-UWVGGRQHSA-N	196.294	0.792	0	50	ACAA	
C=CC(=O)N1CCOCC[C@H]1C	952884893	PNAMLVUHSJEPLM-MRVPVSSYSA-N	169.224	0.810	0	50	ACAA	
NCCCF	2040570	YTHVGJSPULXGNY-UHFFFAOYSA-N	77.102	0.305	0	50	ACAA	in-vitro
Nn1cccc1	2169662	YNZAFFFENDLJQG-UHFFFAOYSA-N	82.106	0.202	0	50	ACAA	in-vitro
O=C(O)c1ncccn1	2570791	ZFCHNZDUMIOWFV-UHFFFAOYSA-N	124.099	0.175	0	50	ACAA	in-vitro
Cc1nn(C)cc1[C@H](C)O	26546647	JVBBVHIIZKNTEA-LURJTMIESA-N	140.186	0.782	0	50	ACAA	in-vitro
NC1(CN2CCCCC2)CC1	32445534	HFHCKUJNYGGXTK-UHFFFAOYSA-N	154.257	0.964	0	50	ACAA	in-vitro
Cc1cncnc1N	39053455	XSCYITPLDKUZJB-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
COC(OC)c1ccnc(N)c1	71624400	HZMHMFZUVDVMMP-UHFFFAOYSA-N	168.196	0.955	0	50	ACAA	in-vitro
C[C@H]1CCCN[C@H]1CO	82164412	SHIBACMNDDHGAQ-BQBZGAKWSA-N	129.203	0.367	0	50	ACAA	in-vitro
CC1=NNC(=O)[C@H]1C	100018771	PRCIXKQBKWRGMA-VKHMYHEASA-N	112.132	0.128	0	50	ACAA	in-vitro
Cn1cnc([S@@](=O)O)c1	137740703	ZAWMRXGTEHORQD-UHFFFAOYSA-N	146.171	0.001	0	50	ACAA	
CO[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2	238855900	TZOOLEYBBCCZBO-KVEIKIFDSA-N	153.225	0.629	0	50	ACAA	in-vitro
CC[C@@](C)(O)CNC1=NCCCCN1	521396915	DODWPTUMCQNJNA-SNVBAGLBSA-N	199.298	0.476	0	50	ACAA	
C=CC(=O)N1C[C@H]2COC[C@@]2(C)C1	863970627	PHIGQXNCTGZFOG-WCBMZHEXSA-N	181.235	0.667	0	50	ACAA	
NCCC(=O)c1ccccc1N	403004	QLPVTIQQFGWSQQ-UHFFFAOYSA-N	164.208	0.800	0	50	ACAA	endogenous,in-man
N[C@@H](CC(=O)O)Cc1ccncc1	2385876	HPMMXBBRJNNDBV-MRVPVSSYSA-N	180.207	0.426	0	50	ACAA	
Cc1n[nH]c(=S)n1C	2566750	OTVCBBXLGYYSNC-UHFFFAOYSA-N	129.188	0.786	0	50	ACAA	in-vitro
COc1ccc(C(=O)C(=O)O)cc1	5359001	IDTFANFXLFNLMC-UHFFFAOYSA-N	180.159	0.963	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1	8698130	QXGSPAGZWRTTOT-LURJTMIESA-N	185.223	0.607	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1CC(N)=O	9355845	JQSGNNVZAVLVHV-UHFFFAOYSA-N	167.212	0.065	0	50	ACAA	in-vitro
c1cn(C[C@@H]2CCCNC2)cn1	13483620	KFQCTIRXHQSXEZ-SECBINFHSA-N	165.240	0.883	0	50	ACAA	in-vitro
CCNC(=O)[C@H](N)c1ccccc1	19507511	ZKUPSAFYAKFTLX-SECBINFHSA-N	178.235	0.823	0	50	ACAA	
C[C@@H](N)c1ccc(C(N)=O)cc1	19722421	PXJMJWOLRCACSF-ZCFIWIBFSA-N	164.208	0.805	0	50	ACAA	
Fc1ncc(F)c(F)n1	30718802	LYBDHGMSPQBSNW-UHFFFAOYSA-N	134.060	0.894	0	50	ACAA	in-vitro
C/C=C/[C@H](O)[C@@H](O)/C=C/C	33841871	OIBIEVMGTDETCN-CMXGPMEASA-N	142.198	0.860	0	50	ACAA	
NC(=O)CN1CCc2ccccc2C1	36092292	BQRDVNDUCRMCNJ-UHFFFAOYSA-N	190.246	0.530	0	50	ACAA	
CC1(C)Oc2ccc(N)nc2NC1=O	38540288	HSYOWUOUDXDSMC-UHFFFAOYSA-N	193.206	0.773	0	50	ACAA	in-vitro
CC(C)(C)CN1C[C@H](N)CC1=O	40494811	FYYNWVAFIBKSQB-SSDOTTSWSA-N	170.256	0.592	0	50	ACAA	
CN(C)CCN(C)[C@@H]1CCCNC1	71738600	DDSOEYFRYOZCKF-SNVBAGLBSA-N	185.315	0.232	0	50	ACAA	
C[C@H]1C[C@@]2(C[C@@H](C)OC2=O)C(=O)O1	239386695	QAMHNBFRAXJYEI-QIOHGKGESA-N	184.191	0.644	0	50	ACAA	biogenic
O=Cc1cn(C2CCC2)nn1	257832595	ABVDSWGJOYEQPF-UHFFFAOYSA-N	151.169	0.816	0	50	ACAA	
NC(=O)c1ccc2cc[nH]c2n1	306971219	RUSVDQLVAFUYLG-UHFFFAOYSA-N	161.164	0.662	0	50	ACAA	
NC[C@@H]1C[C@@H](C(F)(F)F)CO1	536956696	ALFFQQPFGVFERR-UHNVWZDZSA-N	169.146	0.913	0	50	ACAA	
CC(C)Cn1cc(C(=O)O)n(C)c1=O	536957403	CTSRDZSXYRQMEW-UHFFFAOYSA-N	198.222	0.541	0	50	ACAA	
C[C@@H]1NCC[C@@H]1N1CCC(O)CC1	601012408	FWWANGSNOPNAEA-WPRPVWTQSA-N	184.283	0.194	0	50	ACAA	
COC[C@@H](N)C1(O)CCC(C)CC1	958528567	VDARGXKPJWOWBE-HWOCKDDLSA-N	187.283	0.901	0	50	ACAA	
O=C1C[C@]2(CCN1)CC2(F)F	1535645465	AQLFCLAEARVQQD-ZCFIWIBFSA-N	161.151	0.922	0	50	ACAA	
NC(=O)N[C@@H]1COCc2ccccc21	1875317287	TVRLQBDQJJHYIW-SECBINFHSA-N	192.218	0.926	0	50	ACAA	
Cc1c[n+](C)c(C)cn1	393469	YMZYIHQDFGJEKG-UHFFFAOYSA-N	123.179	0.523	0	50	ACAA	
Cc1cc(C)n(CCN)n1	812129	FXLOXQBWUPCCDL-UHFFFAOYSA-N	139.202	0.459	0	50	ACAA	in-vitro
CCCNc1nc(OC)nc(OC)n1	2485279	BYDPJUNIVPXOCF-UHFFFAOYSA-N	198.226	0.711	0	50	ACAA	
CN(C)C(=O)C1CC1	2560406	DVQLGAFYVKJEDE-UHFFFAOYSA-N	113.160	0.485	0	50	ACAA	in-vitro
CN(C)S(=O)(=O)c1cccnc1	4208850	HGZULNNLLFYOFI-UHFFFAOYSA-N	186.236	0.332	0	50	ACAA	
O=C(C1CCCCC1)N1CCNCC1	12955304	ZSZROXCAFYZNHE-UHFFFAOYSA-N	196.294	0.999	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NCCC(N)=O	34553173	MYIHCTNHDMVMEQ-UHFFFAOYSA-N	188.227	0.387	0	50	ACAA	in-vitro
CC(=O)N1CCCC[C@@H]1CC(=O)O	38025535	FMJUSBGJDLWLGD-MRVPVSSYSA-N	185.223	0.862	0	50	ACAA	in-vitro
c1nc(C2CC2)nc2c1CNCC2	38579742	ZDGDGQPIOQEJCQ-UHFFFAOYSA-N	175.235	1.000	0	50	ACAA	in-vitro
CC[C@@H]1C[C@H]1N	39348469	GAZWKJNMLLGPKV-RFZPGFLSSA-N	85.150	0.744	0	50	ACAA	in-vitro
CS(=O)(=O)c1cc(N)ccn1	42684410	AVGNTKARJQHJRN-UHFFFAOYSA-N	172.209	0.067	0	50	ACAA	in-vitro
COCc1onc(C)c1C(=O)O	72194342	OFYWPMZISFZALQ-UHFFFAOYSA-N	171.152	0.828	0	50	ACAA	in-vitro
COC(=O)C1[C@H]2CNC[C@H]1C2	101715512	PPFNTLCZEGSHSC-PHDIDXHHSA-N	155.197	0.015	0	50	ACAA	in-vitro
CCOC(=O)c1[nH]oc(=O)c1C	105025247	NQHGATLLVCDBQN-UHFFFAOYSA-N	171.152	0.453	0	50	ACAA	in-vitro
C[C@@H](NN)C1CCOCC1	167132745	ZKKYTBLLANDRGK-ZCFIWIBFSA-N	144.218	0.265	0	50	ACAA	
C[C@H]1NCCN(CC2CC2)C1=O	205361893	LTXQTPXZBMQNJD-SSDOTTSWSA-N	168.240	0.217	0	50	ACAA	
O=C(O)c1nccn2nccc12	584881353	QHHMHMVQQSJLAL-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	
NS(=O)(=O)CC[C@@H]1CCCOC1	1535541529	MMJURONFNYIBFZ-ZETCQYMHSA-N	193.268	0.092	0	50	ACAA	
CCc1cc(NC(C)=O)nn1C	1536876009	SIVXUEWJHAHUMO-UHFFFAOYSA-N	167.212	0.941	0	50	ACAA	
N=[S@@]1(=O)CCCC2(C1)OCCO2	1772771454	FRWFPUFMCSOYSG-GFCCVEGCSA-N	191.252	0.570	0	50	ACAA	
C[C@H]1CC[C@@H](S(C)(=O)=O)CN1	1857783338	FMWOPMOAKXEFQZ-NKWVEPMBSA-N	177.269	0.172	0	50	ACAA	
Cc1csc(N)c1C(N)=O	80372	AXLIJQRGPVJGSO-UHFFFAOYSA-N	156.210	0.738	0	50	ACAA	in-vitro
O=C(Nn1cnnc1)c1cccs1	91578	NUHASISKMNBIPD-UHFFFAOYSA-N	194.219	0.724	0	50	ACAA	
Cc1ccc(P(=O)(O)O)cc1	1600104	LYNDWSARZJHIKU-UHFFFAOYSA-N	172.120	0.798	0	50	ACAA	
NCC(=O)NC1CCCCC1	1653016	MQLOXQXPTSLRTG-UHFFFAOYSA-N	156.229	0.394	0	50	ACAA	in-vitro
CCOC(=O)C(=O)Nc1ccncc1	1794298	BYWDHMYUVLPVLM-UHFFFAOYSA-N	194.190	0.583	0	50	ACAA	
OCCNCc1ccc(F)cc1	2533906	KWEPMOQQKUYWIN-UHFFFAOYSA-N	169.199	0.908	0	50	ACAA	in-vitro
NC1CCC(C(=O)O)CC1	4284507	DRNGLYHKYPNTEA-UHFFFAOYSA-N	143.186	0.589	0	50	ACAA	in-vitro
NC(=O)NC(=O)c1ccc(N)cc1	5933203	UXHAGRRENABUAY-UHFFFAOYSA-N	179.179	0.077	0	50	ACAA	
COc1cncc(O)c1	6643313	BREMJULVLYFLTE-UHFFFAOYSA-N	125.127	0.796	0	50	ACAA	
OCc1cccc(-c2nnn[nH]2)c1	12359333	YGESRLFHDANLIL-UHFFFAOYSA-N	176.179	0.359	0	50	ACAA	in-vitro
Nc1ccc(N2CCOCC2)cn1	12505660	ACYSKLGOADDKAI-UHFFFAOYSA-N	179.223	0.500	0	50	ACAA	in-vitro
O=C(O)/C=C(\Br)C(=O)O	13525598	SOWPGKJPEXNMCS-UPHRSURJSA-N	194.968	0.434	0	50	ACAA	in-vitro
O=C(O)Cc1cn2ccccc2n1	19803354	NYYYTUHPAJSTQV-UHFFFAOYSA-N	176.175	0.961	0	50	ACAA	in-vitro
CNC1CCC2(CC1)OCCO2	22177259	NRVBOSMTPWJVIF-UHFFFAOYSA-N	171.240	0.892	0	50	ACAA	
CCC[C@@H]1CN[C@H](C(=O)O)C1	34268260	DQHUOKOFSXEEAW-BQBZGAKWSA-N	157.213	0.849	0	50	ACAA	
COc1ncccc1CO	35570006	OFWONXXWLCHTSR-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCOC1	38342403	HUTNCRJHLZDGPO-YFKPBYRVSA-N	130.143	0.196	0	50	ACAA	in-vitro
NC1CCN(C(=O)N2CCCC2)CC1	40457327	KOQNTUSATKDXGQ-UHFFFAOYSA-N	197.282	0.625	0	50	ACAA	in-vitro
CC[C@H]1NC(=O)[C@@H]1CC	45069892	YNQMKEWSLSOMHK-PHDIDXHHSA-N	127.187	0.921	0	50	ACAA	
CC1=C(C)CONC1	70461100	SZVLSXVIKPPAGL-UHFFFAOYSA-N	113.160	0.858	0	50	ACAA	
N[C@H](CC1CC(F)(F)C1)C(=O)O	117357437	CJLBLDSDKVIRFS-RXMQYKEDSA-N	179.166	0.834	0	50	ACAA	
O=C1C=CC(=O)N1CCCCCO	142419884	YTIZONIKDWSRFR-UHFFFAOYSA-N	183.207	0.074	0	50	ACAA	
CC(C)(N)[C@@H]1CCCO1	146340404	MWACBPJCVXUVAR-LURJTMIESA-N	129.203	0.903	0	50	ACAA	
O=C1N[C@H]2[C@@H]1[C@H]1C=CC=C[C@H]2C1	230110281	BEIQTEOUJQTISS-XSPKLOCKSA-N	161.204	0.863	0	50	ACAA	
C=CC(=O)Nc1ncc(C(=O)O)o1	725256498	QSAREGPTISQKSI-UHFFFAOYSA-N	182.135	0.497	0	50	ACAA	
C=CC(=O)NC[C@@H]1CCOC[C@@H]1C	952884407	BYKQVWUPILWDFD-IUCAKERBSA-N	183.251	0.961	0	50	ACAA	
CC1(C)C[C@@](O)([C@@H](N)C2CC2)CO1	958528483	ULAPWGOHBOAVSS-WPRPVWTQSA-N	185.267	0.654	0	50	ACAA	
CC(C)(N)c1cc(C(=O)O)[nH]n1	1775956295	LGPOFQRIRFXLNB-UHFFFAOYSA-N	169.184	0.302	0	50	ACAA	
C=CC(=O)N1C[C@H](O)C[C@@H]1C1CC1	1776005053	YZQJKEFZVLASSW-RKDXNWHRSA-N	181.235	0.544	0	50	ACAA	
c1c[nH]c(-c2ncc[nH]2)n1	157663	AZUHIVLOSAPWDM-UHFFFAOYSA-N	134.142	0.800	0	50	ACAA	in-vitro
O=C1OCc2ncccc21	335085	YSJHADWSLVFGGT-UHFFFAOYSA-N	135.122	0.752	0	50	ACAA	in-vitro
CC(C)(O)C(C)(C)O	391890	IVDFJHOHABJVEH-UHFFFAOYSA-N	118.176	0.528	0	50	ACAA	in-vitro
CN1Cc2cccc(C(=O)O)c2C1=O	801509	DUMZHWJYINJEAY-UHFFFAOYSA-N	191.186	0.970	0	50	ACAA	
Nc1cccn2ncnc12	1385374	LJPJXPHHXBKTKJ-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
COCCOC(C)=O	2041072	XLLIQLLCWZCATF-UHFFFAOYSA-N	118.132	0.196	0	50	ACAA	
Cc1ccc([S@@](=O)NN)cc1	5683818	NPTSIHTZOOHGKB-NSHDSACASA-N	170.237	0.481	0	50	ACAA	
Cc1cc(C)[nH]c(=O)c1	8612599	FSPIBFKGESGOLU-UHFFFAOYSA-N	123.155	0.992	0	50	ACAA	in-vitro
C1COC1	17263516	AHHWIHXENZJRFG-UHFFFAOYSA-N	58.080	0.407	0	50	ACAA	in-vitro
CN(C)[C@H]1CCCNC1	19735482	NMGVIZJUIPNHLI-ZETCQYMHSA-N	128.219	0.300	0	50	ACAA	in-vitro
COc1cccc2[nH]c(=O)oc(=O)c12	21982302	KIZGBTDENGRWRS-UHFFFAOYSA-N	193.158	0.490	0	50	ACAA	in-vitro
C1CO[C@H]2CCNC[C@H]2C1	24181155	QVUHVUAMDYNYRF-SFYZADRCSA-N	141.214	0.775	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCCN1C	35572023	YZEGGKQFWJCIQG-SSDOTTSWSA-N	157.213	0.644	0	50	ACAA	
CSCC(=O)N(C)C	36455596	LYDAHNXGYJRKLL-UHFFFAOYSA-N	133.216	0.438	0	50	ACAA	
CCOC(=O)C(C)(C)N	56960619	DWLJKCGOCUODFL-UHFFFAOYSA-N	131.175	0.287	0	50	ACAA	in-vitro
CCNc1ncc(C(=O)OC)cc1N	95495995	JIUFYXSOIXEZIO-UHFFFAOYSA-N	195.222	0.882	0	50	ACAA	
O[C@H]1CNCCC[C@H]1F	110915895	ITQAIPLTHRXFQD-RITPCOANSA-N	133.166	0.069	0	50	ACAA	
CC(C)[C@@H](C(=O)O)[C@H](C)N	113966812	PHTPILSMVCRNAS-NTSWFWBYSA-N	145.202	0.690	0	50	ACAA	
C[C@]1(O)CC[C@H](CN)CC1	307454541	WNFUDTLBVDTIPE-ZKCHVHJHSA-N	143.230	0.886	0	50	ACAA	
CC[C@@H](N)C1(O)CCC1	584600741	ZXJZTIHWXYPGTE-ZCFIWIBFSA-N	129.203	0.639	0	50	ACAA	
CN1C[C@@H]2[C@@H](N)[C@@H]3C[C@H]1[C@@H]2C3	601012409	FWWVKBVWIPYWGA-BGKGJTHRSA-N	152.241	0.284	0	50	ACAA	
COC(=O)[C@@H](N)C1(C)CC1	642829083	SPXWXIUSRJUCAR-RXMQYKEDSA-N	143.186	0.287	0	50	ACAA	
COC(=O)[C@]12CC[C@H]1CCN2	725378378	KEBPTPAVMXCJEH-XPUUQOCRSA-N	155.197	0.302	0	50	ACAA	
OC[C@@H]1C=CCN1C/C=C/Cl	880483230	CWOBGYZZDUOJRK-KHVHVRLGSA-N	173.643	0.972	0	50	ACAA	
NC(=S)c1ccnc(F)c1	1536219778	BAUJNPZDIICNQI-UHFFFAOYSA-N	156.185	0.855	0	50	ACAA	
C1CN[C@@H]2[C@H]3CC[C@@H](N3)[C@H]2C1	1857781417	QLSCHMHOXQDMHT-BGZDPUMWSA-N	152.241	0.489	0	50	ACAA	
N[C@H](Cc1ccc(F)cc1)C(=O)O	113781	XWHHYOYVRVGJJY-MRVPVSSYSA-N	183.182	0.780	0	50	ACAA	biogenic,in-vitro
Cc1nc(C)c(CO)c(C)c1CO	393068	KNWMEGUBZXQJQN-UHFFFAOYSA-N	181.235	0.991	0	50	ACAA	
CCC(=O)[C@@H](O)CC	901572	SKCYVGUCBRYGTE-YFKPBYRVSA-N	116.160	0.736	0	50	ACAA	in-vitro,metabolite
CCCCNC(=O)N1CCOCC1	2164528	ZRAFLCFABNQHQQ-UHFFFAOYSA-N	186.255	0.828	0	50	ACAA	
Nc1ccnc(F)c1	2384100	JSAKBYXSHKYFQU-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	in-vitro
C[C@H](N)c1cnn(C)c1	2559653	KIPVVJYELYMMQA-YFKPBYRVSA-N	125.175	0.440	0	50	ACAA	in-vitro
Nc1nc(-c2ccco2)n[nH]1	8917310	PXCDIRKSCUAMKA-UHFFFAOYSA-N	150.141	0.647	0	50	ACAA	in-vitro
CNCc1nncn1C(C)C	15080793	HTBNRMWFFNIJSW-UHFFFAOYSA-N	154.217	0.578	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCCO1	21999888	GQQLWKZRORYGHY-LURJTMIESA-N	144.170	0.729	0	50	ACAA	in-vitro
Cc1ccc(N)c(C(=O)O)n1	32134516	JTUDROLFILJFAV-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@@H]1C	35100089	KHHQNCNOFKTABM-WHFBIAKZSA-N	114.144	0.815	0	50	ACAA	in-vitro
CN(CCO)c1ccccc1N	37383194	PGHNSQXARUHJTQ-UHFFFAOYSA-N	166.224	0.697	0	50	ACAA	
CC(=O)CC1(C)O[C@H]2COC[C@@H]2O1	44075525	RGYHEPWCPQAJSI-YUMQZZPRSA-N	186.207	0.496	0	50	ACAA	in-vitro
N[C@H]1CCCN2CCC[C@@H]12	82410163	SHXUPEAVNUWGDU-YUMQZZPRSA-N	140.230	0.572	0	50	ACAA	
Nc1c(Cl)nc[nH]c1=O	95929188	LVMZMDMVDWIZAL-UHFFFAOYSA-N	145.549	0.006	0	50	ACAA	
OCc1ccc2cncn2c1	96024120	BIKKPOLJEWZNOX-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	in-vitro
O=C1CC(c2ccccc2)=NN1	100027106	OXRSFHYBIRFJSF-UHFFFAOYSA-N	160.176	0.911	0	50	ACAA	in-vitro
COC(=O)c1ccn(C)c1C=O	213063296	ZXWFMMDCXHWZKI-UHFFFAOYSA-N	167.164	0.624	0	50	ACAA	
OCc1ncnc2[nH]ccc12	238668301	IXLIHYTYGQZMTO-UHFFFAOYSA-N	149.153	0.450	0	50	ACAA	in-vitro
O=c1ccccn1-c1ncccn1	307304056	WFTNMPCWYYTTQP-UHFFFAOYSA-N	173.175	0.628	0	50	ACAA	
CC(C)(O)C12CC(N)(C1)C2	952997153	RRVIXGZJXZNNSN-UHFFFAOYSA-N	141.214	0.639	0	50	ACAA	
CCCCc1nnc2n1CCNCC2	2356139130	BLQHGMPHVYRDGE-UHFFFAOYSA-N	194.282	0.766	0	50	ACAA	
O=C(O)c1cncc(C(=O)O)c1	35806	MPFLRYZEEAQMLQ-UHFFFAOYSA-N	167.120	0.478	0	50	ACAA	in-vitro
COC(=O)C1CCC(CN)CC1	86677	NSIXHHAVJIMVTD-UHFFFAOYSA-N	171.240	0.925	0	50	ACAA	
N[C@H]1CCC[C@@H]1C(=O)O	1558055	JWYOAMOZLZXDER-WHFBIAKZSA-N	129.159	0.198	0	50	ACAA	in-vitro
CCOC(=O)CCC(=O)OCC	1648294	DKMROQRQHGEIOW-UHFFFAOYSA-N	174.196	0.893	0	50	ACAA	endogenous,in-man
CN(C)C(=S)S	1693329	MZGNSEAPZQGJRB-UHFFFAOYSA-N	121.230	0.763	0	50	ACAA	in-vitro
O=C(O)Cn1cc(Cl)cn1	2168220	KPXIVTIAZUNIOR-UHFFFAOYSA-N	160.560	0.621	0	50	ACAA	in-vitro
NCc1cccc2c1OCCO2	4277241	OKRXRKUGZVMPKX-UHFFFAOYSA-N	165.192	0.917	0	50	ACAA	in-vitro
NCCCc1cn[nH]c1	6091384	NKPUYKJNDVFPCP-UHFFFAOYSA-N	125.175	0.301	0	50	ACAA	in-vitro
COc1cccc(CNCC(=O)O)c1	19088248	OGPDDYUQRFSYEJ-UHFFFAOYSA-N	195.218	0.869	0	50	ACAA	in-vitro
O=Cc1cccc(=O)[nH]1	19738624	KRZYMTAWRSVBPH-UHFFFAOYSA-N	123.111	0.187	0	50	ACAA	in-vitro
COC(=O)c1ccc(C=O)cn1	34474501	QOWOSLFJHTVONJ-UHFFFAOYSA-N	165.148	0.681	0	50	ACAA	in-vitro
CC1(C)CCO[C@H]1O	43199277	DDRXTONTKHHZNX-RXMQYKEDSA-N	116.160	0.751	0	50	ACAA	
COCC[C@@H]1CCCN1	57660768	XSVHOPJZMMLWKO-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
OC(O)(c1cccnc1)C(F)(F)F	66327904	MGERZEHUPJXPKJ-UHFFFAOYSA-N	193.124	0.781	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)[C@H]1CNC(=O)N1	142875337	QMQFQBITGIQPDH-RXMQYKEDSA-N	186.211	0.010	0	50	ACAA	
C[C@H](C(=O)O)[C@H]1CCC(=O)N1C	213860011	IBOSQAKVRCLCMJ-NTSWFWBYSA-N	171.196	0.328	0	50	ACAA	
CCc1cnn2ccc(C(=O)O)nc12	257859975	QUDDAJUEAWAARL-UHFFFAOYSA-N	191.190	0.990	0	50	ACAA	
Nc1cn(C(F)F)cn1	685951260	BXVNDRPLINETPH-UHFFFAOYSA-N	133.101	0.860	0	50	ACAA	
CC(=O)N1CCC(C(=O)O)CC1	58130	WFCLWJHOKCQYOQ-UHFFFAOYSA-N	171.196	0.330	0	50	ACAA	in-vitro
O=C(O)/C=C/C(=O)Nc1cccnc1	72900	DVKSJLWFAOFXDM-ONEGZZNKSA-N	192.174	0.661	0	50	ACAA	
CCO[C@H](O)C(F)F	2379593	WEEOMNFWRCDRJI-BYPYZUCNSA-N	126.102	0.606	0	50	ACAA	in-vitro
N[C@H]1C=CCC[C@H]1C(=O)O	2526823	CIXNUOPCFXQTTK-RITPCOANSA-N	141.170	0.365	0	50	ACAA	in-vitro
Cn1ccc(C(=O)O)c1CC(=O)O	2548971	HCEANTQTOYOMSH-UHFFFAOYSA-N	183.163	0.350	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1cccnc1	4204132	WJKDJKGHCRHSLB-ZCFIWIBFSA-N	152.153	0.166	0	50	ACAA	biogenic,in-vitro
CNCc1nc(CC(C)C)no1	19089539	GCVYRKZJCRULMA-UHFFFAOYSA-N	169.228	0.988	0	50	ACAA	
CC(C)C[C@H](O)CN	28223203	IOZUWBDNSBSOBS-LURJTMIESA-N	117.192	0.352	0	50	ACAA	in-vitro
Cc1cc(C)n2nc(CO)nc2n1	33414661	SHYHYVCNCNAWHV-UHFFFAOYSA-N	178.195	0.233	0	50	ACAA	
C[C@H]1CCNCCC1=O	76571782	IEUKKRQMRVLHEH-LURJTMIESA-N	127.187	0.575	0	50	ACAA	in-vitro
Cn1nccc1[C@H]1C[C@H](N)CCO1	164796047	FSYSYUOZJAUBEU-VXNVDRBHSA-N	181.239	0.599	0	50	ACAA	
C[C@H]1NCC[C@@H]1N1CCOCC1	205361819	ZEIFKQPBVWHIHZ-BDAKNGLRSA-N	170.256	0.069	0	50	ACAA	
OC1(C2CCNCC2)CCOCC1	258112108	ZANXLQINIOYFSX-UHFFFAOYSA-N	185.267	0.528	0	50	ACAA	
OC[C@@H]1C[C@H]2CC[C@H]1[C@H]1CNC[C@@H]21	601012433	ISDLPZBLTGRBLB-NZHYYXIDSA-N	181.279	0.860	0	50	ACAA	
Cn1nnc2ccccc21	405132	HXQHRUJXQJEGER-UHFFFAOYSA-N	133.154	0.968	0	50	ACAA	
OCCc1ccccc1O	406927	ABFCOJLLBHXNOU-UHFFFAOYSA-N	138.166	0.927	0	50	ACAA	in-vitro,metabolite
COc1ncc(N)cn1	1607268	HKHRENFWPKWVML-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	in-vitro
O=C(O)c1cn[nH]c1	2167062	IMBBXSASDSZJSX-UHFFFAOYSA-N	112.088	0.108	0	50	ACAA	world
C[C@]1(N)CCC[C@H]1C(=O)O	2555508	CHGRKLOXTORQLJ-FSPLSTOPSA-N	143.186	0.589	0	50	ACAA	
O=C(O)C[C@H]1CCCO1	4343718	IEDVQOXHVRVPIX-RXMQYKEDSA-N	130.143	0.640	0	50	ACAA	in-vitro
CC(=O)Nc1ccc(C(=O)O)c(N)c1	4535643	IFQWBWVICSDDSO-UHFFFAOYSA-N	194.190	0.925	0	50	ACAA	in-vitro
C[C@H](O)CN1CCC(C(=O)O)CC1	15781508	FPOZYXKRVKPAHQ-ZETCQYMHSA-N	187.239	0.164	0	50	ACAA	
Cc1cc(O)n2ncnc2n1	17992563	ZUIVNYGZFPOXFW-UHFFFAOYSA-N	150.141	0.138	0	50	ACAA	in-vitro
CCOC(=O)CN1CCCCC1=O	20431368	OWAWENPCRRJBOB-UHFFFAOYSA-N	185.223	0.562	0	50	ACAA	
COCC1(C)COC1	34199962	YRNCACXJEDBLDE-UHFFFAOYSA-N	116.160	0.669	0	50	ACAA	
c1nncn1C1CCNCC1	39080313	OQHDZWPNEOFLCW-UHFFFAOYSA-N	152.201	0.203	0	50	ACAA	in-vitro
O=C(O)c1ncnc2[nH]ncc12	72267042	AZJPEYXFODAMIE-UHFFFAOYSA-N	164.124	0.051	0	50	ACAA	
C[C@H]1CNCC[C@]1(O)C(F)(F)F	138111991	CIJPNUXVMKKYGX-NTSWFWBYSA-N	183.173	0.909	0	50	ACAA	
CN1CCC([C@](C)(N)CO)CC1	215018743	KPHKAWAASZNKGE-SECBINFHSA-N	172.272	0.038	0	50	ACAA	
CNC(=O)C(F)(F)c1ccccn1	238321052	KOQOPBHDSLTNHU-UHFFFAOYSA-N	186.161	0.919	0	50	ACAA	
N[C@H](C1CC1)[C@]1(O)CCCOCC1	958527713	FDDWHPHDRPMRFC-ZJUUUORDSA-N	185.267	0.655	0	50	ACAA	
Cc1cc(F)cc2c1B(O)OC2	1535642745	ZMFKQDZBYJRDAS-UHFFFAOYSA-N	165.960	0.352	0	50	ACAA	
Clc1ccc2nncn2n1	240318	OUNXXBYNOUBNPF-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
CC[C@H](O)COC	403233	CSZZMFWKAQEMPB-YFKPBYRVSA-N	104.149	0.404	0	50	ACAA	
CCOCC(O)COCC	1596130	WIHIUTUAHOZVLE-UHFFFAOYSA-N	148.202	0.420	0	50	ACAA	
CCOC[C@H](C)O	1640885	JOLQKTGDSGKSKJ-YFKPBYRVSA-N	104.149	0.404	0	50	ACAA	in-vitro
CCOC(=O)CCOC	2512471	IJUHLFUALMUWOM-UHFFFAOYSA-N	132.159	0.586	0	50	ACAA	in-vitro
COc1cc(C(=O)O)c(N)cn1	2525010	BFYPMZJYCXUXFW-UHFFFAOYSA-N	168.152	0.371	0	50	ACAA	in-vitro
Cn1cc(CCC(=O)O)cn1	2537712	ZTSFRVGFCBTSDZ-UHFFFAOYSA-N	154.169	0.437	0	50	ACAA	in-vitro
CC[C@H](C)N[C@H]1CCS(=O)(=O)C1	3866509	IYMHRCANDIVXEC-YUMQZZPRSA-N	191.296	0.562	0	50	ACAA	
COCCN1CCC[C@@H](CN)C1	19088920	RNIOWKZBHNSSMI-VIFPVBQESA-N	172.272	0.304	0	50	ACAA	in-vitro
Cc1n[nH]c2c1CNC2	20441128	BRIYFUKTRQTBLR-UHFFFAOYSA-N	123.159	0.321	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)C1CCC1	38531456	WPMQPLHPHZACOB-LURJTMIESA-N	143.186	0.287	0	50	ACAA	in-vitro
COCC(=O)C(C)C	39269743	MJDDENYNARWBHQ-UHFFFAOYSA-N	116.160	0.858	0	50	ACAA	in-vitro
Cc1nnccc1C(=O)O	45921027	UTQRGFJATKOAMS-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
OCC1(CF)CC1	91305940	IRFLMQHCAJMPCS-UHFFFAOYSA-N	104.124	0.728	0	50	ACAA	in-vitro
C[C@]1(O)CC[C@H](N)CC1	100049833	KUKASNZJTIKRMH-LJGSYFOKSA-N	129.203	0.639	0	50	ACAA	in-vitro
O=C(O)CCn1ccnc1	169290095	VSFNAZLYGOOSEY-UHFFFAOYSA-N	140.142	0.358	0	50	ACAA	in-vitro
COC(=O)c1cc(N)cc2[nH]cnc12	213514892	UXYQMISKWTUVMQ-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	
CCOC(=O)c1cnc2ncnn2c1	242688361	VOCMCXMNXAYXFI-UHFFFAOYSA-N	192.178	0.301	0	50	ACAA	
CC(=O)[C@H]1[C@H](O)C[C@H]2CC[C@H]1N2C	257355225	YQBQEOUKOBDAMW-ZYUZMQFOSA-N	183.251	0.419	0	50	ACAA	
CN(C)[C@H]1C[C@H](C(=O)O)C1	307303374	GAVCMRHXYLTQJX-IZLXSQMJSA-N	143.186	0.411	0	50	ACAA	
CC(C)[C@H](N)C1(O)CCNCC1	958528594	WDSBSZWBNWBIFW-QMMMGPOBSA-N	172.272	0.084	0	50	ACAA	
Oc1ccc(-n2cncn2)cc1	66097	ZOPIBCDDKMAEII-UHFFFAOYSA-N	161.164	0.973	0	50	ACAA	in-vitro
COc1ccc([C@H](N)C(=O)O)cc1	1420506	GXUAKXUIILGDKW-QMMMGPOBSA-N	181.191	0.780	0	50	ACAA	biogenic,in-vitro
CN(C)NC(=S)SCC(=O)O	2578625	RRDGFASAVALOFK-UHFFFAOYSA-N	194.281	0.155	0	50	ACAA	
O=C1CCN(c2ccccc2)N1	2769764	CMCWWLVWPDLCRM-UHFFFAOYSA-N	162.192	0.928	0	50	ACAA	in-vivo
CNC(=N)SC	6590260	MVEAMNWCFZZFCL-UHFFFAOYSA-N	104.178	0.504	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCNC1	14684378	MPEUOPWWEODARH-ZCFIWIBFSA-N	143.186	0.159	0	50	ACAA	in-vitro
CCCCNC(=O)CNC	19091515	YPQBXFWRJLBFDU-UHFFFAOYSA-N	144.218	0.122	0	50	ACAA	in-vitro
CN1CCC[C@@H](CCN)C1	20439786	FTNBVIIKZHRBTK-QMMMGPOBSA-N	142.246	0.677	0	50	ACAA	in-vitro
CCC1=NO[C@@H](C(=O)OC)C1	34122925	CNRKSOZYKDEOTG-ZCFIWIBFSA-N	157.169	0.714	0	50	ACAA	
O=C(O)C1(c2ncccn2)CC1	95094315	OMNPYYRVZCQDLE-UHFFFAOYSA-N	164.164	0.593	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(O)nc1	116749986	XFQLRNGQOCXUNF-UHFFFAOYSA-N	173.193	0.191	0	50	ACAA	in-vitro
O=C1CC[C@H](c2ccccn2)C(=O)N1	238610120	SHHDFKPIDQTXOD-SSDOTTSWSA-N	190.202	0.602	0	50	ACAA	
O=C1C[C@H](C(=O)O)[C@@H]2CCCC[C@H]2N1	250836571	KZIFWTRFOOLYIE-BIIVOSGPSA-N	197.234	0.766	0	50	ACAA	
NC[C@@]12CCCCN1CCC2	409433800	TXSRTEWKMAEDHK-VIFPVBQESA-N	154.257	0.964	0	50	ACAA	
Cn1nc(N)cc1C(F)F	685944047	BBZOBRKRSYLFLK-UHFFFAOYSA-N	147.128	0.940	0	50	ACAA	
O=Cc1cccn2c(C(=O)O)cnc12	757175805	YQDHUKJQWKAPMN-UHFFFAOYSA-N	190.158	0.845	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CN2CCC1CC2	958527580	AFINDDQEYAFCOO-VHSXEESVSA-N	184.283	0.180	0	50	ACAA	
Cc1ccc(-n2cnnn2)cc1N	53815	NEYJGZGFZZOFEQ-UHFFFAOYSA-N	175.195	0.553	0	50	ACAA	in-vitro
CN1CCC(OC(N)=O)CC1	1666124	IFBWEQCVAZUXNI-UHFFFAOYSA-N	158.201	0.176	0	50	ACAA	
CN1CCC(CC(=O)O)CC1	1763414	KPQGGKCBIODRRY-UHFFFAOYSA-N	157.213	0.803	0	50	ACAA	in-vitro
C[S@@](=O)c1ccccn1	5159465	UWYSBYGJIUSXBJ-VIFPVBQESA-N	141.195	0.819	0	50	ACAA	
CCCn1ncc(N)n1	19089911	OMORIMHDASOVQA-UHFFFAOYSA-N	126.163	0.270	0	50	ACAA	in-vitro
C[C@H](CO)Cn1cccn1	19090260	PLQVWJZAPCULQG-ZETCQYMHSA-N	140.186	0.512	0	50	ACAA	in-vitro
Cc1ccnc(C(=O)O)n1	20442155	WBSSDROYPVWGTA-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
CC(C)OC(=O)[C@H](C)N	31829396	QDQVXVRZVCTVHE-YFKPBYRVSA-N	131.175	0.285	0	50	ACAA	
C[C@H]1CC(=O)C[C@@H](C)N1	34089703	LVYOYMNCAWSORG-OLQVQODUSA-N	127.187	0.716	0	50	ACAA	in-vitro
C[C@@H]1OC(C)(C)OC1=O	34370912	ZIGSKLATJCEJNN-BYPYZUCNSA-N	130.143	0.684	0	50	ACAA	
NC(=O)Cc1ccsc1	37387433	ZZMOZLUSTUEYAN-UHFFFAOYSA-N	141.195	0.776	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)cn(C)c1=O	39082497	MXHCSFDXIHKKOY-UHFFFAOYSA-N	167.164	0.392	0	50	ACAA	
c1cnc2cn[nH]c2c1	45166781	AMFYRKOUWBAGHV-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	
O=C(O)c1cc(Br)[nH]n1	72190610	OOKGNGYUNBYGEL-UHFFFAOYSA-N	190.984	0.870	0	50	ACAA	in-vitro
O[C@@H]1CC[C@@H]2CNC[C@H]2C1	95644313	DPOLLBMYIRHSRA-BWZBUEFSSA-N	141.214	0.367	0	50	ACAA	in-vitro
COC(=O)c1ncnc2c1ccn2C	97758672	IYILUUUHPBTYCG-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	
N[C@H]1[C@H]2CCCC[C@@H]2C[C@H]1O	100913585	WLWLJSCPMJUGAL-XAVMHZPKSA-N	155.241	0.885	0	50	ACAA	
O=c1[nH]c(C2CCC2)nc2c1CNC2	132271623	OEHJFNIGMVZRKE-UHFFFAOYSA-N	191.234	0.641	0	50	ACAA	
C[C@H](O)c1csnn1	149242904	OFHIDRLVLLCXAD-VKHMYHEASA-N	130.172	0.591	0	50	ACAA	
O=P(=O)O	245189325	UEZVMMHDMIWARA-UHFFFAOYSA-N	79.979	0.067	0	50	ACAA	investigational
C=CC(=O)N[C@H]1COC[C@@H]1C1CC1	885392522	GMEDPFQUVRCEMB-BDAKNGLRSA-N	181.235	0.714	0	50	ACAA	
CCOCCNC1=NCC[C@H](C)N1	1776003619	AYSIPMHMIDEMTG-QMMMGPOBSA-N	185.271	0.350	0	50	ACAA	
C[C@@H]1OC2(CN)CC1C2	1857779980	PKEAFHBUZASMIQ-VTSJMVTISA-N	127.187	0.513	0	50	ACAA	
CS(=O)(=O)c1ccc(O)cc1	153757	KECCFSZFXLAGJS-UHFFFAOYSA-N	172.205	0.796	0	50	ACAA	
CN(C)c1cncc(C(=O)O)n1	1101996	RFADYEKKBJUDBE-UHFFFAOYSA-N	167.168	0.241	0	50	ACAA	
COC(=O)Cc1ccc(O)c(N)c1	1387134	CEPDWEWFQRUWPP-UHFFFAOYSA-N	181.191	0.690	0	50	ACAA	in-vitro
CCCC[C@H](NC(C)=O)C(=O)O	1737966	JDMCEGLQFSOMQH-ZETCQYMHSA-N	173.212	0.766	0	50	ACAA	in-vitro
Nc1cccc(C[C@H](N)C(=O)O)c1	2046238	DDLYNVBJVVOUGB-QMMMGPOBSA-N	180.207	0.223	0	50	ACAA	
COC(=O)[C@@H]1CCCN1C(C)=O	4899433	WCIXKWOJEMZXMK-ZETCQYMHSA-N	171.196	0.170	0	50	ACAA	in-vitro
O=c1nn[nH]c2ccccc12	8613136	DMSSTTLDFWKBSX-UHFFFAOYSA-N	147.137	0.318	0	50	ACAA	
NC1CCN(C2CC2)CC1	8939943	XQRNOQYMHPJDCY-UHFFFAOYSA-N	140.230	0.572	0	50	ACAA	in-vitro
Cc1nccnc1C(=O)O	16124332	DEDJQZNLAXYJBT-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
Cn1ccnc1CC(=O)O	16677952	MGIKMFCKRKDEIK-UHFFFAOYSA-N	140.142	0.047	0	50	ACAA	in-vitro
Cc1nn(CCC(=O)O)c(C)c1C=O	22637560	FKJNKKNNONMCEN-UHFFFAOYSA-N	196.206	0.787	0	50	ACAA	
O=C1CC2(C1)CC(C(=O)O)C2	26438550	FGDRQRQOJRZARK-UHFFFAOYSA-N	154.165	0.830	0	50	ACAA	in-vitro
COC(=O)CC[C@H]1CCC(=O)N1	27557281	ZWKJBVNSPMQOLX-ZCFIWIBFSA-N	171.196	0.218	0	50	ACAA	
Nc1cccc2oc(=O)[nH]c12	39048588	VGLGTAGWVRMFQF-UHFFFAOYSA-N	150.137	0.703	0	50	ACAA	in-vitro
COCc1cc(N)ncn1	39052277	ZEEJRACEEDQANN-UHFFFAOYSA-N	139.158	0.205	0	50	ACAA	in-vitro
COc1ccc(F)c(C(N)=O)c1	40379542	RJXPZBIQUGIJAB-UHFFFAOYSA-N	169.155	0.933	0	50	ACAA	in-vitro
Nc1cccc2ncnn12	96904842	RLCWLXLOTSWZPK-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	
COC(=O)[C@@H]1NCCC[C@H]1C	147889663	XLUMYCGNCPXPIY-RNFRBKRXSA-N	157.213	0.548	0	50	ACAA	
NC1CC(C(F)F)C1	211612422	VJFAMWLVDBNHLQ-UHFFFAOYSA-N	121.130	0.989	0	50	ACAA	in-vitro
COC1(CC(=O)O)CCOCC1	212577324	MTKZYNRRGYUHKF-UHFFFAOYSA-N	174.196	0.657	0	50	ACAA	
C=CC(=O)NCc1ccn(C)c1	231764351	LOOZYIGKFRHQIV-UHFFFAOYSA-N	164.208	0.827	0	50	ACAA	
COC(=O)C12CCCC(N)(C1)C2	238375721	OBGWIWOYWWGXAT-UHFFFAOYSA-N	169.224	0.821	0	50	ACAA	
O=C(O)c1cnc2c(=O)[nH]ccc2c1	238672825	HJIGZSYQTIRGTA-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	
COC(=O)c1ncc(C=O)s1	259819360	MODYMCKJBSFJRK-UHFFFAOYSA-N	171.177	0.742	0	50	ACAA	
CN1C=C2N=c3ccccc3=C2CC1	334159120	RPCCJRNDIITWML-UHFFFAOYSA-N	184.242	0.647	0	50	ACAA	biogenic
NC(=O)N1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21	1857779913	ZKJPFGAHIMKVHE-VGRMVHKJSA-N	166.224	0.795	0	50	ACAA	
NOc1ccccc1	391872	UOKZUTXLHRTLFH-UHFFFAOYSA-N	109.128	0.939	0	50	ACAA	in-vitro
O[C@H]1Cc2ccccc2C[C@@H]1O	393878	DHTGPMXCRKCPTP-UWVGGRQHSA-N	164.204	0.507	0	50	ACAA	in-vitro
C[C@H]1NCCC[C@H]1C(=O)O	2527162	LAWPBIIDJCWFFN-PHDIDXHHSA-N	143.186	0.459	0	50	ACAA	
O=C(O)[C@H]1C[C@H]1F	2540317	HZQKMZGKYVDMCT-STHAYSLISA-N	104.080	0.429	0	50	ACAA	in-vitro
C[C@H](CN)n1ccnc1	4226807	AQOYMXGHHZSHPY-ZCFIWIBFSA-N	125.175	0.403	0	50	ACAA	
C[C@@H]1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1	4257639	YUNIXGFUHWNUIZ-DSYKOEDSSA-N	167.208	0.695	0	50	ACAA	
O=C1CCC[C@H](S(=O)(=O)O)C1	5282936	LJIKPRYDUUIGEB-LURJTMIESA-N	178.209	0.386	0	50	ACAA	
C[C@H]1COC[C@@H]1O	5752087	FYIORKUEZVVKEL-WHFBIAKZSA-N	102.133	0.014	0	50	ACAA	in-vitro
NCC1(C(=O)O)CCCC1	19091074	VZQSZPCSJJSCDJ-UHFFFAOYSA-N	143.186	0.590	0	50	ACAA	in-vitro
CCSc1ncnc(N)n1	19093154	AVBKNGJOMAVMNK-UHFFFAOYSA-N	156.214	0.566	0	50	ACAA	in-vitro
CNc1nc(C)ns1	39274647	IUBUPGSNVZBXNK-UHFFFAOYSA-N	129.188	0.888	0	50	ACAA	in-vitro
CO[C@@](C)(CN)C1CC1	85099771	OHAIVYMIFIKNJS-ZETCQYMHSA-N	129.203	0.760	0	50	ACAA	in-vitro
CN(C)C(=O)c1cccc(CO)c1	140855987	XLZVRAKBNSJRCV-UHFFFAOYSA-N	179.219	0.881	0	50	ACAA	
O=c1[nH]ccc2c1CCN2	144804372	FVHIEDNTQRWDDC-UHFFFAOYSA-N	136.154	0.343	0	50	ACAA	
O=C(O)c1ccc2ocnc2n1	214928917	DRTYPAMVDUGLQJ-UHFFFAOYSA-N	164.120	0.921	0	50	ACAA	
C[C@@H]1CN[C@H]2COCC[C@H]2O1	238854743	PASSMWGQKXTUJS-GJMOJQLCSA-N	157.213	0.152	0	50	ACAA	in-vitro
C[n+]1ccc(C(=O)O)c(F)c1	328579712	XLGGTMUKYWBOTA-UHFFFAOYSA-O	156.136	0.348	0	50	ACAA	
OC[C@@H]1CC2(CCC2)CN1	687762855	YAWPUSJGXXJTHJ-ZETCQYMHSA-N	141.214	0.511	0	50	ACAA	
C=CC(=O)N[C@H]1CCN(CC2CC2)C1	1353215055	QPPSIUNQXUUMNR-JTQLQIEISA-N	194.278	0.773	0	50	ACAA	
N[C@H](Cc1ccc(O)c(F)c1)C(=O)O	119461	VIIAUOZUUGXERI-SSDOTTSWSA-N	199.181	0.486	0	50	ACAA	in-vitro
CCOC(=O)CC1(C)OCCO1	160855	XWEOGMYZFCHQNT-UHFFFAOYSA-N	174.196	0.703	0	50	ACAA	in-vitro
Nc1nnc(N)c2ccccc12	392293	AQKDJGAPGQAXIY-UHFFFAOYSA-N	160.180	0.794	0	50	ACAA	in-vitro
Nc1ccnc(F)n1	1585904	SPWJNWKKNZWCPA-UHFFFAOYSA-N	113.095	0.198	0	50	ACAA	in-vitro
CN1CCC(=O)CC1	1693920	HUUPVABNAQUEJW-UHFFFAOYSA-N	113.160	0.281	0	50	ACAA	in-vitro
CN1CCC(CN)CC1	1698304	AGTPSAZJSOQXHJ-UHFFFAOYSA-N	128.219	0.287	0	50	ACAA	in-vitro
N=C(N)NCCCCCC(=O)O	1727046	NSDYIDKTTPXCRH-UHFFFAOYSA-N	173.216	0.114	0	50	ACAA	in-vitro
N[C@H](CC(=O)O)C1CC1	2386292	IHWFMMMLMIDKCB-RXMQYKEDSA-N	129.159	0.198	0	50	ACAA	in-vitro
C=CC(=O)OCCC(=O)O	2389977	CYUZOYPRAQASLN-UHFFFAOYSA-N	144.126	0.190	0	50	ACAA	
NC(=O)Nc1ccccn1	2540615	MQDVUDAZJMZQMF-UHFFFAOYSA-N	137.142	0.572	0	50	ACAA	in-vitro
Cc1ccc(N)c(N)n1	2585527	XATOCNYGIWXIQM-UHFFFAOYSA-N	123.159	0.554	0	50	ACAA	in-vitro
CCCCNC(N)=S	5510072	GMEGXJPUFRVCPX-UHFFFAOYSA-N	132.232	0.620	0	50	ACAA	in-vitro
Cc1nc(C)c(CO)nc1C	15635585	LAXOCXPBJXIBHO-UHFFFAOYSA-N	152.197	0.894	0	50	ACAA	biogenic,in-vitro
c1ncc2[nH]ccc2n1	21298867	KDOPAZIWBAHVJB-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
COc1ccc(N)c2nonc12	35675780	REQQPMBEQINDBP-UHFFFAOYSA-N	165.152	0.814	0	50	ACAA	in-vitro
COC(=O)c1c[nH]c2ncnc(N)c12	39083794	CZYXVFNNUIUREC-UHFFFAOYSA-N	192.178	0.327	0	50	ACAA	
FC(F)(F)[C@@H]1CNCCO1	68576384	OVAZCYUQNNFOKS-BYPYZUCNSA-N	155.119	0.537	0	50	ACAA	in-vitro
CCOC(=O)[C@H](COC)OC	71773216	SUWQNSNALBSSIF-LURJTMIESA-N	162.185	0.211	0	50	ACAA	
CC(C)(C)OC(=O)N1CCC12CNC2	71790824	LKTBVNSJVPWOKC-UHFFFAOYSA-N	198.266	0.969	0	50	ACAA	in-vitro
OC[C@]1(F)CCCNC1	91692699	GLXPGATYWFFNOK-LURJTMIESA-N	133.166	0.070	0	50	ACAA	in-vitro
COC(=O)[C@H](O)CC1CC1	91692724	VXLNSAWLGBKTEO-ZCFIWIBFSA-N	144.170	0.320	0	50	ACAA	in-vitro
CN1[C@H]2CCC[C@@H]1C[C@@H](N)C2	100005263	HTZWHTQVHWHSHN-PSVAKVPMSA-N	154.257	0.960	0	50	ACAA	in-vitro
CCOCCC(=O)CC(=O)OCC	114095347	RONLTIFQZGMDPQ-UHFFFAOYSA-N	188.223	0.935	0	50	ACAA	
C1COCCC2(CC2)N1	211646632	MPFQNPHIDITLTI-UHFFFAOYSA-N	127.187	0.529	0	50	ACAA	
Nc1nc(=O)c2ccc(F)cc2[nH]1	214195756	IRBJUDZHLBICJG-UHFFFAOYSA-N	179.154	0.644	0	50	ACAA	
COC(=O)c1[nH]c(C)cc1NC=O	221628002	PWUUFHCTKAOTKZ-UHFFFAOYSA-N	182.179	0.678	0	50	ACAA	
O=C1O[C@H](O)c2ccc(F)cc21	238715310	PZIAMZVABBTWEZ-ZETCQYMHSA-N	168.123	0.987	0	50	ACAA	
CCn1nc(C)c(CO)n1	238853064	IFMBUIFTAFFOIG-UHFFFAOYSA-N	141.174	0.099	0	50	ACAA	
O=C1N[S@@](=O)c2ccccc21	250533332	MWXVFRCOTFIJSP-NSHDSACASA-N	167.189	0.453	0	50	ACAA	in-vitro
CCCc1nc(-c2nn[nH]n2)co1	888093688	UELNDCYJEQLFHV-UHFFFAOYSA-N	179.183	0.807	0	50	ACAA	
CCOC(=O)C12CC(CN)(C1)O[C@H]2C	1554770737	LXGJFUDOILVIMF-WFRXLMHJSA-N	199.250	0.446	0	50	ACAA	
O=C(O)c1ccnn1-c1cccnc1	1857781009	DAZRNSAIFZWORA-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	
NCC[C@H]1CCCCC(=O)N1	200576	RUQXXUQEDUYQJZ-SSDOTTSWSA-N	156.229	0.394	0	50	ACAA	
CCOC(=O)NC(C)=O	393821	CLLOFODTUXGHHT-UHFFFAOYSA-N	131.131	0.279	0	50	ACAA	in-vitro
COC(=O)Cn1nnc2ccccc21	1757764	JHUAMEKJJNCMLD-UHFFFAOYSA-N	191.190	0.604	0	50	ACAA	
CCS(C)(=O)=O	2560633	YBJCDTIWNDBNTM-UHFFFAOYSA-N	108.162	0.051	0	50	ACAA	in-vitro
COc1ncc(C(=O)O)cn1	6679786	VZSPKIQKRMTWRO-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCOC1	14807226	XEQXCAOMSYMYRD-LURJTMIESA-N	144.170	0.586	0	50	ACAA	in-vitro
Nc1nc2ccccc2n1N	17105641	JPVWRXBVNNXNND-UHFFFAOYSA-N	148.169	0.332	0	50	ACAA	in-vitro
NCc1nc(-c2ccccn2)no1	19089674	RIQNXCLFKYLPTC-UHFFFAOYSA-N	176.179	0.590	0	50	ACAA	in-vitro
COCCN1CC[C@H](C(=O)O)C1	19090489	RLLNXVHUZMRQJM-ZETCQYMHSA-N	173.212	0.039	0	50	ACAA	in-vitro
CN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O	22222594	UNMKFRRWSPORFR-SFYZADRCSA-N	199.250	0.966	0	50	ACAA	
CC(C)C[C@@H]1CNCCN1	34087674	BYYCSTYYULCJLQ-MRVPVSSYSA-N	142.246	0.594	0	50	ACAA	
C[C@H]1CC(=O)CCO1	34268631	MQOPUXINXNVMKJ-YFKPBYRVSA-N	114.144	0.754	0	50	ACAA	in-vitro
Nc1cccc([C@H]2CNC(=O)C2)c1	38363240	ZZPPSRMRIPWGTL-MRVPVSSYSA-N	176.219	0.872	0	50	ACAA	in-vitro
c1cnn(CCN2CCOCC2)c1	38537756	ARTZLKMWNRZIIH-UHFFFAOYSA-N	181.239	0.215	0	50	ACAA	in-vitro
O=C(O)Cc1ccnc(F)c1	44375310	XSZBBYRBRYUCCG-UHFFFAOYSA-N	155.128	0.848	0	50	ACAA	
F[C@H]1CNC[C@H]1F	51951730	PHFTVEADDMICLE-ZXZARUISSA-N	107.103	0.266	0	50	ACAA	in-vitro
CC[C@H](C)[C@H](N)C(=O)OC	54969026	YXMMTUJDQTVJEN-WDSKDSINSA-N	145.202	0.533	0	50	ACAA	biogenic,in-vitro
C1C[C@H]2CNC[C@H]12	72208617	NEOIOGUWEUTYIH-WDSKDSINSA-N	97.161	0.616	0	50	ACAA	in-vitro
OCC12CC(C1)C2	97436601	PTCSNXOIOPVZMT-UHFFFAOYSA-N	98.145	0.779	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1[S@@](=O)O	203496077	GKFZOXNVEGLAQH-UHFFFAOYSA-N	160.198	0.607	0	50	ACAA	
Cn1nc(Cl)nc1C(=O)O	212124118	JMUYZQVFWRPREC-UHFFFAOYSA-N	161.548	0.167	0	50	ACAA	
C=CC(=O)N1CC[C@H](OC)C1	234778888	XEGMAULXVVBXBB-ZETCQYMHSA-N	155.197	0.420	0	50	ACAA	
COC(=O)c1cncc(C(=N)N)c1	536957591	KVSHRPUAPYULQL-UHFFFAOYSA-N	179.179	0.152	0	50	ACAA	
CN[C@@H]1CC[C@@H]1OC	642857054	GUISHBOZPLPCMJ-RITPCOANSA-N	115.176	0.383	0	50	ACAA	
COC(=O)[C@]1(CCCN)CC1(F)F	1554770405	LNYOXVMXHYEKEP-ZETCQYMHSA-N	193.193	0.924	0	50	ACAA	
Cc1[nH]c(=O)[nH]c(=O)c1Cl	393854	YFTMPDGCVOWZOZ-UHFFFAOYSA-N	160.560	0.025	0	50	ACAA	
COC1(OC)CCCC[C@H]1O	395583	RXAMIWOJDOJSTB-SSDOTTSWSA-N	160.213	0.910	0	50	ACAA	in-vitro
Nc1ccc(F)c(N)c1	404027	QNDFYLBDUWCFJO-UHFFFAOYSA-N	126.134	0.990	0	50	ACAA	in-vitro
NC(=S)Cc1nc(O)cs1	1395242	LAQFXEPTZXJKAI-UHFFFAOYSA-N	174.250	0.677	0	50	ACAA	in-vitro
CN(C)C1(C(=O)O)CC1	1647035	NQAIVVRCFAMKLM-UHFFFAOYSA-N	129.159	0.165	0	50	ACAA	in-vitro
Cc1cnn([C@@H](C)C(=O)O)c1	2731899	SZJMPHMZGHRQRZ-LURJTMIESA-N	154.169	0.837	0	50	ACAA	in-vitro
N=C(N)C1(O)CCCCC1	4203572	WDFMIRSCLXDLPU-UHFFFAOYSA-N	142.202	0.618	0	50	ACAA	
O=C(O)C1=C(C(=O)O)CCC1	4829362	JDHOCWRIAQDGEY-UHFFFAOYSA-N	156.137	0.636	0	50	ACAA	
C[C@@H](CN)NC(=O)OC(C)(C)C	11593528	JQXZBJAAOLPTKP-LURJTMIESA-N	174.244	0.858	0	50	ACAA	in-vitro
Nc1cc(CO)ccc1F	12336788	REROQYYZGYOCBU-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	in-vitro
COc1cc(OC)cc([C@@H](O)CN)c1	12957642	UOBUBYADHSKKDW-JTQLQIEISA-N	197.234	0.696	0	50	ACAA	
CC(C)(C)c1nnc(N)o1	16323326	WONCYNYJYMAVNA-UHFFFAOYSA-N	141.174	0.949	0	50	ACAA	in-vitro
c1ccc(N2CCNCC2)nc1	19014810	GZRKXKUVVPSREJ-UHFFFAOYSA-N	163.224	0.491	0	50	ACAA	in-vivo
c1cnc2[nH]ccc2n1	33844401	HFTVJMFWJUFBNO-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
C1COC[C@@]2(C1)CCNC2	69977449	MZOPHAQIKMBQDI-QMMMGPOBSA-N	141.214	0.777	0	50	ACAA	in-vitro
O=C1Nc2ccccc2[C@]12CCNC2	95577096	FQSHLSLQUHZOMV-LLVKDONJSA-N	188.230	0.870	0	50	ACAA	in-vitro
COc1[nH]ccc(=O)c1F	95616379	IZBOOMOMNDATGT-UHFFFAOYSA-N	143.117	0.523	0	50	ACAA	in-vitro
O=C1CC[C@@]2(CCCNC2)CN1	96904845	UHCNRACOOIGVSF-SECBINFHSA-N	168.240	0.266	0	50	ACAA	
CCCC(=O)CC(=O)C(=O)OCC	100011658	DMAUJRWSYKLVHX-UHFFFAOYSA-N	186.207	0.878	0	50	ACAA	
COC(=O)c1c(F)ccc(N)c1O	169801153	FALCMJIZDKICGV-UHFFFAOYSA-N	185.154	0.900	0	50	ACAA	
O=C1C[C@@H]2CC[C@H](C1)S2(=O)=O	201265620	FDQGOPRXAOUROX-KNVOCYPGSA-N	174.221	0.295	0	50	ACAA	
CN1C[C@@H]2CC[C@@H](N)C[C@H]2C1	250653605	XIBWVLMVXUPBMI-XHNCKOQMSA-N	154.257	0.675	0	50	ACAA	
C=CC(=O)N1C[C@@H]2COC[C@]2(C)C1	863970626	PHIGQXNCTGZFOG-SCZZXKLOSA-N	181.235	0.667	0	50	ACAA	
COc1ccccc1CNC(=N)N	235180	STLLWMVKGSDWJT-UHFFFAOYSA-N	179.223	0.678	0	50	ACAA	in-vitro
C[C@H]1CN(C2CCNCC2)C[C@H](C)O1	299479	MYYJFAYHVMWIDI-UWVGGRQHSA-N	198.310	0.848	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCSCN1	1846250	JZKHUBWXBZINMO-SCSAIBSYSA-N	147.199	0.124	0	50	ACAA	in-man
CC1=N[C@@](C)(CO)CO1	2041681	YWLSGHOSSUXBJK-LURJTMIESA-N	129.159	0.186	0	50	ACAA	
c1cnc(OC2CCNCC2)cn1	2513134	KFNFTHXHLCBICA-UHFFFAOYSA-N	179.223	0.607	0	50	ACAA	in-vitro
COc1cnc(N)nc1	3123156	KAHHAPNRIQLSFT-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	in-vitro
CCCO[C@H](CC)C(N)=O	10154896	UEOCEZZSIWWPJR-ZCFIWIBFSA-N	145.202	0.677	0	50	ACAA	
O=c1[nH]c(=O)c2ccc(F)cc2[nH]1	26894373	TVXRSUFHSHBLOM-UHFFFAOYSA-N	180.138	0.356	0	50	ACAA	in-vitro
O=C1CCC[C@H]1CO	38233798	VUFAQJGFNIATIT-YFKPBYRVSA-N	114.144	0.348	0	50	ACAA	
COc1cc2[nH]ccc(=O)c2cn1	44138574	PADPYHKTKLDHPP-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	
O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100298119	IVVOCRBADNIWDM-AXMZGBSTSA-N	184.191	0.818	0	50	ACAA	in-vitro
COCC1(COC)CCNCC1	140274125	OWMUNAZNSQGGMX-UHFFFAOYSA-N	173.256	0.649	0	50	ACAA	
Cc1noc([C@H](N)C2CCOCC2)n1	170086193	JMYKJPOVDAJOKF-MRVPVSSYSA-N	197.238	0.804	0	50	ACAA	
CO[C@H]1CN2CCC[C@@]2(C(=O)O)C1	1536220609	VWYBZKWKJYTOSD-APPZFPTMSA-N	185.223	0.324	0	50	ACAA	
N[C@@H](C(=O)O)[C@H](O)c1ccccc1	34164	VHVGNTVUSQUXPS-HTQZYQBOSA-N	181.191	0.132	0	50	ACAA	biogenic,in-vitro
N[C@H]1c2ccccc2C[C@H]1O	154811	LOPKSXMQWBYUOI-BDAKNGLRSA-N	149.193	0.603	0	50	ACAA	in-vitro
CCOC(=O)N1CCNCC1	155007	LNOQURRKNJKKBU-UHFFFAOYSA-N	158.201	0.048	0	50	ACAA	
COc1ccc(S(N)(=O)=O)cc1	270975	MSFQEZBRFPAFEX-UHFFFAOYSA-N	187.220	0.343	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1O	398314	CTXUDADWQSSNSC-UHFFFAOYSA-N	112.132	0.732	0	50	ACAA	in-vitro
COC(=O)c1ccc(C(=O)OC)o1	399934	UWQOPFRNDNVUOA-UHFFFAOYSA-N	184.147	0.853	0	50	ACAA	
Cc1nccn1CCCN	2545833	NDUDHWBKFFJGMA-UHFFFAOYSA-N	139.202	0.540	0	50	ACAA	in-vitro
CC(C)[C@](C)(N)C(=O)O	4899871	GPYTYOMSQHBYTK-LURJTMIESA-N	131.175	0.444	0	50	ACAA	in-vitro
COCn1ccnc1	5285605	XJGYZYRJUUMCAP-UHFFFAOYSA-N	112.132	0.487	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCC[C@@H]1O	6661659	VCHGSWURBGPKQZ-UHNVWZDZSA-N	130.143	0.232	0	50	ACAA	in-vitro
C[C@H](O)C[C@@H](C)O	12359922	GTCCGKPBSJZVRZ-SYDPRGILSA-N	104.149	0.138	0	50	ACAA	in-vitro
OC[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1CO	15855872	IGHHPVIMEQGKNE-OJOKCITNSA-N	154.209	0.409	0	50	ACAA	in-vitro
C[C@@H](CO)Cn1cccn1	19090257	PLQVWJZAPCULQG-SSDOTTSWSA-N	140.186	0.512	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H](CC(=O)O)NC(=S)N1	19093531	VWVFOUCGKCYTEJ-UHNVWZDZSA-N	188.252	0.086	0	50	ACAA	in-vitro
c1cnc2c(c1)OCCO2	24190300	QWQZJEXJTYAPGE-UHFFFAOYSA-N	137.138	0.853	0	50	ACAA	in-vitro
Cc1ncnc(N)c1C	25494518	SMPCNKPYFMZJMO-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
N[C@@H]1CC=CC[C@H]1CO	32098956	SZLMSKCXLLFJEI-NKWVEPMBSA-N	127.187	0.272	0	50	ACAA	
CN1CCSCC1	32157419	KDTVWEHAAISPNW-UHFFFAOYSA-N	117.217	0.665	0	50	ACAA	
COC(=O)c1n[nH]cc1F	34592264	SQWUFARRBCUQFD-UHFFFAOYSA-N	144.105	0.335	0	50	ACAA	in-vitro
COCC1(C(N)=O)CCCC1	34928987	GHDASWRKRISTRN-UHFFFAOYSA-N	157.213	0.679	0	50	ACAA	
Nc1ccc([C@H](N)C(=O)O)cc1	39058546	OOASNXLDNAKYSG-ZETCQYMHSA-N	166.180	0.353	0	50	ACAA	
COC(=O)C[C@@H](N)C1CC1	51690870	DBXORJHKYZODNO-ZCFIWIBFSA-N	143.186	0.287	0	50	ACAA	in-vitro
C[C@@H]1CNCCCC1=O	76571758	ITSNSGVYIGJVRI-ZCFIWIBFSA-N	127.187	0.575	0	50	ACAA	in-vitro
C[C@]1(O)C[C@H](C(=O)O)C1	103536474	GJFHHQJYZGSYSR-DTXYKFKXSA-N	130.143	0.232	0	50	ACAA	
CC1(C)OB(O)OC1(C)C	169936202	ZZPNDIHOQDQVNU-UHFFFAOYSA-N	143.979	0.568	0	50	ACAA	
O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@]2(C(=O)O)[C@@H]4[C@H]3[C@@H]12	238853559	KBMWEJWOWMZMMD-BUZFNZSNSA-N	190.198	0.398	0	50	ACAA	in-vitro
COC(=O)c1cnn(C(C)C)c1N	257963663	UQUKPKIQSQJTMU-UHFFFAOYSA-N	183.211	0.833	0	50	ACAA	
CC1(C)C[C@@H]1C(=O)N[C@@H]1CC[C@H]1O	306328928	YRLUNEOYBCUEHJ-BWZBUEFSSA-N	183.251	0.672	0	50	ACAA	
O[C@H]1[C@H]2C[C@H]3C[C@@H]1CN(C3)C2	306989718	HUVHNOGBPZRWMI-GJFBTZRYSA-N	153.225	0.319	0	50	ACAA	
CN(C)C1CC2(CNC2)C1	709677215	CYSIRRZWADCQSB-UHFFFAOYSA-N	140.230	0.300	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CCCSC1	958528722	SLQRHUVFNBMBHV-JGVFFNPUSA-N	175.297	0.982	0	50	ACAA	
COc1ccc(CN)cc1O	873869	HJIDMVZCXORAIG-UHFFFAOYSA-N	153.181	0.860	0	50	ACAA	biogenic,in-vitro
CCOC(=O)CCCN	1671851	MAFQLJCYFMKEJJ-UHFFFAOYSA-N	131.175	0.288	0	50	ACAA	in-vitro
CC(C)NC(=O)CCC(=O)O	1687428	FZXVBVRIVMJAMV-UHFFFAOYSA-N	159.185	0.376	0	50	ACAA	
N=C(N)c1cccc(O)c1	1749240	KXVXWFZZYKNVJS-UHFFFAOYSA-N	136.154	0.676	0	50	ACAA	in-vitro
Cc1ncsc1CCN	3631441	TVAQJFUNSFVSGP-UHFFFAOYSA-N	142.227	0.953	0	50	ACAA	in-vitro
C[C@]1(C(=O)O)CCNC1	4203708	JXNPHMVNQPDXQI-LURJTMIESA-N	129.159	0.071	0	50	ACAA	in-vitro
CN1CCN(c2ccc(C=O)o2)CC1	8375965	BAGQYXPJHQGVPE-UHFFFAOYSA-N	194.234	0.844	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1CCN	8733279	YKNKANAAYSLJMA-UHFFFAOYSA-N	153.229	0.538	0	50	ACAA	in-vitro
COc1cccnc1N	14982093	HNAYRVKSWGSQTP-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
CN1CCc2nc(C(=O)O)sc2C1	32009645	URPHLHADYVVAIF-UHFFFAOYSA-N	198.247	0.829	0	50	ACAA	in-vitro
OCc1ccn2ccnc2c1	34617701	JYVLKIIQYXAJSZ-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	in-vitro
COC(=O)c1cncc(C)n1	39057600	GLARYWYPSTVHCO-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	in-vitro
COC(=O)c1ccc(N)c(N)n1	39058581	YTBZFBYYFHHMHY-UHFFFAOYSA-N	167.168	0.033	0	50	ACAA	in-vitro
O[C@H]1C=CCCCC[C@@H]1O	43763615	AIWBBAVNOGRJMH-YUMQZZPRSA-N	142.198	0.838	0	50	ACAA	
Cc1ccn2nc(N)nc2c1	68593757	CEQWEPOIYVRHLX-UHFFFAOYSA-N	148.169	0.620	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H](C(=O)O)N(C)C1	79110005	FAKNQOZVXKYTPZ-RITPCOANSA-N	143.186	0.411	0	50	ACAA	
Cc1cc2ncc(C(=O)O)cn2n1	82398518	YHVGUXFUOSJCFJ-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
CC12CN3CCN(C1)CC(C)(C3)C2=O	95171463	RDDACAGJHXCPJL-UHFFFAOYSA-N	194.278	0.213	0	50	ACAA	in-vitro
CN1[C@H]2CC[C@@H]1C[C@@H](N)C2	100111726	HJGMRAKQWLKWMH-WHUPJOBBSA-N	140.230	0.570	0	50	ACAA	in-vitro
CCO[C@H]1OC(=O)CS1	196238902	IWANCIFZTWVRRE-YFKPBYRVSA-N	148.183	0.597	0	50	ACAA	
COC(=O)[C@H]1Cc2c[nH]nc2C1	217918190	HNHHQCSMWFPQSN-YFKPBYRVSA-N	166.180	0.298	0	50	ACAA	
Cn1cc([C@@H]2NC(=O)C2(C)C)cn1	225494121	NVVRKWUFHLLNGV-ZETCQYMHSA-N	179.223	0.617	0	50	ACAA	in-vitro
CC(C)(C)NC(=O)NCC1(N)CCC1	232504978	JJGYETNMLDXBJJ-UHFFFAOYSA-N	199.298	0.966	0	50	ACAA	
C=CC(=O)N[C@H]1CCO[C@H](C)C1	235276079	MGLLTWCEAQXSTH-SFYZADRCSA-N	169.224	0.856	0	50	ACAA	
CO[C@H]1CNCC1(F)F	238358459	XXXYMMDZKGHQBT-BYPYZUCNSA-N	137.129	0.240	0	50	ACAA	
CN1C[C@@H]2CC[C@H](O)C[C@H]2C1	238923835	PKBWQDVUWRDPSL-CIUDSAMLSA-N	155.241	0.709	0	50	ACAA	
O=S1(=O)C[C@H]2CCCC[C@@H]2CN1	307160737	KASCEXGVDUUFJA-HTQZYQBOSA-N	189.280	0.726	0	50	ACAA	
COCc1nc(C)n(C)n1	1987951565	CLPMDGGDNDKEKY-UHFFFAOYSA-N	141.174	0.270	0	50	ACAA	
C[C@@H]1CCCNC1=O	158406	PHGAOXNFCZKFTR-RXMQYKEDSA-N	113.160	0.533	0	50	ACAA	in-vitro
Cc1noc(C)c1CO	158505	JISPGFYJPXGNBY-UHFFFAOYSA-N	127.143	0.784	0	50	ACAA	
COc1ccc([C@@H](O)C(=O)O)cc1O	395648	PXMUSCHKJYFZFD-MRVPVSSYSA-N	198.174	0.519	0	50	ACAA	biogenic,in-man
O=C1NCc2ccccc21	487480	PXZQEOJJUGGUIB-UHFFFAOYSA-N	133.150	0.930	0	50	ACAA	in-vitro
NC(=O)c1cc(Cl)ccn1	494966	XIHHOUUTBZSYJH-UHFFFAOYSA-N	156.572	0.834	0	50	ACAA	in-vitro
CCn1nnc(NC(=O)C(C)(C)C)n1	557665	ANOPQYSMPMCNHK-UHFFFAOYSA-N	197.242	0.678	0	50	ACAA	
COc1ccc(C(=N)N)c(OC)c1	1437905	OHDVRMGJIHLLMB-UHFFFAOYSA-N	180.207	0.988	0	50	ACAA	in-vitro
CCCCOC[C@H](O)CO	1627230	JCYHHICXJAGYEL-SSDOTTSWSA-N	148.202	0.156	0	50	ACAA	
CC(C)C[C@@]1(C)NC(=O)NC1=O	1754764	PGCSVDXEADVLRG-MRVPVSSYSA-N	170.212	0.631	0	50	ACAA	in-vitro
CCN(CC)C[C@@H](O)COC	2275245	SDQREAYLIQQDLB-MRVPVSSYSA-N	161.245	0.336	0	50	ACAA	
O=S1(=O)C(CO)=Cc2ccccc21	2583390	GMPSGLSPNPTTHT-UHFFFAOYSA-N	196.227	0.807	0	50	ACAA	
Nc1ccc2c(c1)CCNC2	4204303	SAAFIVJVSQVSSW-UHFFFAOYSA-N	148.209	0.915	0	50	ACAA	in-vitro
COC(=O)[C@@H]1SCCC1=O	5224405	TUSSXVYKOOVOID-RXMQYKEDSA-N	160.194	0.234	0	50	ACAA	
CN(C)c1ccc([P@@H](=O)O)cc1	5318131	LINMPRLLYWXOBB-UHFFFAOYSA-N	185.163	0.845	0	50	ACAA	
CC(C)(O)[C@H]1CCCNC1	19090894	GWVNRACDDXBNBZ-ZETCQYMHSA-N	143.230	0.757	0	50	ACAA	in-vitro
CN(N)Cc1ccccc1	19167200	FTBYHABJPALDSP-UHFFFAOYSA-N	136.198	0.992	0	50	ACAA	
Nc1ccc2c(c1)N(CCO)CC2	19966606	RHOYLAYWXLSPSH-UHFFFAOYSA-N	178.235	0.624	0	50	ACAA	
CCN(CC)[C@H](C)C(=O)O	21521031	YHZCTZGJKHNVQY-ZCFIWIBFSA-N	145.202	0.801	0	50	ACAA	
NCCOC1CCCC1	22169380	QUTGXAIWZAMYEM-UHFFFAOYSA-N	129.203	0.904	0	50	ACAA	in-vitro
OC[C@@H]1CCc2nccn21	24307004	NVRFCMKWUJAVNV-LURJTMIESA-N	138.170	0.363	0	50	ACAA	in-vitro
CC(=O)Nc1cc(N)ncn1	33648204	GIFKGKBGMJCGJH-UHFFFAOYSA-N	152.157	0.017	0	50	ACAA	
COc1cc(CO)c(OC)c(CO)c1	34193726	AEZFHUSCRNLFCA-UHFFFAOYSA-N	198.218	0.688	0	50	ACAA	in-vitro
N[C@H](CO)c1cccc(F)c1	36949505	ZPXAEESIPIUPTJ-MRVPVSSYSA-N	155.172	0.818	0	50	ACAA	in-vitro
CC(C)(N)CNC(=O)NC(C)(C)C	168381357	OQRQOWICRNWXMK-UHFFFAOYSA-N	187.287	0.821	0	50	ACAA	
Cc1ccn(C[C@@H](C)C(=O)O)n1	169700783	ARJKQIWTIXNRAC-ZCFIWIBFSA-N	168.196	0.912	0	50	ACAA	in-vitro
ClC1=NN2CCN=C2C=C1	211385470	KSDBTFCPAJCBSO-UHFFFAOYSA-N	155.588	0.823	0	50	ACAA	
Nc1ccc(C(F)F)nn1	211804994	XWGGCBNZTTZQLL-UHFFFAOYSA-N	145.112	0.996	0	50	ACAA	
OC1[C@H]2C[C@H]3C(O)[C@@H]4C[C@H]1[C@@H]1[C@H]2[C@@H]3[C@H]41	257357825	QEWPKZUNKWGTPE-YPYBWUJRSA-N	192.258	0.486	0	50	ACAA	
COC[C@@H]1C=CCCN1	257820806	DQQMSJUCRWDLQE-ZETCQYMHSA-N	127.187	0.551	0	50	ACAA	
CC1(C)CN[C@@H](C(=O)O)COC1	257971382	IHXSYBXPTIJYMG-ZCFIWIBFSA-N	173.212	0.086	0	50	ACAA	
Cc1nc(N)n([C@H]2CCOC2)n1	306196330	PPBGKQDRNCWURO-LURJTMIESA-N	168.200	0.130	0	50	ACAA	
CN1C[C@@H]2[C@@H](N)[C@H]3C[C@H]2[C@H]1C3	601012412	FWWVKBVWIPYWGA-ULHDWMFZSA-N	152.241	0.284	0	50	ACAA	
C=CC(=O)N(CC)CCN1CC=CC1	1875376333	STOTZKAOVRKRAZ-UHFFFAOYSA-N	194.278	0.893	0	50	ACAA	
Cn1ncc(Br)c1C=O	161970	GXAHYXQWHWDEDY-UHFFFAOYSA-N	189.012	0.995	0	50	ACAA	in-vitro
OCCc1cnoc1	2559654	XMWWZXCFAPIODA-UHFFFAOYSA-N	113.116	0.209	0	50	ACAA	in-vitro
Nc1ccccc1C(=O)NCC(=O)O	2560820	DEFPNMKDESPGBA-UHFFFAOYSA-N	194.190	0.083	0	50	ACAA	in-vitro
CCC/C=C/C(N)=O	5819362	BZEUYEFVVDTLOD-SNAWJCMRSA-N	113.160	0.828	0	50	ACAA	
Oc1ncn(-c2ccccc2)n1	5934649	QCDMYEHBRNFUQG-UHFFFAOYSA-N	161.164	0.973	0	50	ACAA	in-vitro
C[C@@H]1CCN1	20380825	DLBWPRNUXWYLRN-SCSAIBSYSA-N	71.123	0.368	0	50	ACAA	
CC(C)N[C@H](C)C(=O)O	21952402	LABFFVKLPSJCAN-RXMQYKEDSA-N	131.175	0.458	0	50	ACAA	in-vitro
C[C@@H]1CN(C)CCCN1	23093928	CPZHVHQMQBDZMW-SSDOTTSWSA-N	128.219	0.300	0	50	ACAA	in-vitro
CNCC(F)F	36947782	BFIDWKHKCDJLQE-UHFFFAOYSA-N	95.092	0.471	0	50	ACAA	in-vitro
Nc1nn2cccnc2c1C(=O)O	91692837	RGVPAUFBNKASEL-UHFFFAOYSA-N	178.151	0.010	0	50	ACAA	in-vitro
C[C@H](CO)[C@@H]1CCO1	149845074	LUGYGYBPXWUCRA-RITPCOANSA-N	116.160	0.404	0	50	ACAA	
COC(=O)[C@H]1C=C[C@@H](C(=O)O)C1	218510943	AKGFEMLINHWIRY-RITPCOANSA-N	170.164	0.436	0	50	ACAA	
Cc1nnc2c(C(=O)O)nccn12	238523230	OJKRMLCUAYSGQQ-UHFFFAOYSA-N	178.151	0.131	0	50	ACAA	
NC(=O)CN1CC[C@H]2CCCC[C@H]2C1	250893453	XZKFUKODIJEUCG-ZJUUUORDSA-N	196.294	0.984	0	50	ACAA	
N[C@@H]1C[C@H]2[C@@H](C1)C2(F)F	307235492	SZCZPSZRXWBDBG-ZXFHETKHSA-N	133.141	0.989	0	50	ACAA	
CCC(CC)C(=O)NCc1cnn[nH]1	398381061	UPHAQZWHTNQKPO-UHFFFAOYSA-N	196.254	0.857	0	50	ACAA	
CC(=O)c1ccc(C(=O)O)nn1	1857781790	FDUWGTYZDYGJIA-UHFFFAOYSA-N	166.136	0.377	0	50	ACAA	
C=CC(=O)N1CC[C@H](NC(=O)CC)C1	1875366604	RTRDDAQLJSGGTD-QMMMGPOBSA-N	196.250	0.300	0	50	ACAA	
COc1ncccc1C(=O)O	96049	FTEZJSXSARPZHJ-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	biogenic,in-vitro
OCc1ccccn1	158585	SHNUBALDGXWUJI-UHFFFAOYSA-N	109.128	0.574	0	50	ACAA	world
CC(CC(=O)O)CC(=O)O	167136	XJMMNTGIMDZPMU-UHFFFAOYSA-N	146.142	0.572	0	50	ACAA	endogenous,in-man
O=C1N=CN=N1	5382426	MDTUWBLTRPRXBX-UHFFFAOYSA-N	83.050	0.601	0	50	ACAA	
Cc1c(N)cccc1C(N)=O	8703629	QWMFKDZIWAENBE-UHFFFAOYSA-N	150.181	0.676	0	50	ACAA	in-vitro
CSc1ncc(C(=O)O)c(N)n1	12371920	AOBVZYNKWONVRH-UHFFFAOYSA-N	185.208	0.479	0	50	ACAA	in-vitro
COCCCn1cnnc1S	13142733	ZVMQINHTYQKDLV-UHFFFAOYSA-N	173.241	0.603	0	50	ACAA	in-vitro
CC(C)[C@@H]1N[C@H](C(=O)O)CS1	19517819	MZCNGVXYLYQSTG-NTSWFWBYSA-N	175.253	0.758	0	50	ACAA	
CCCN1CC[C@@H](N)C1	31996772	QQBSLNKWDXZLKL-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
CN[C@H]1CCCOC1	34236303	CBPPRONALWRIKK-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
Cc1ccc(C(=N)N)nc1	71186668	KNRUGAPRPJNWOW-UHFFFAOYSA-N	135.170	0.674	0	50	ACAA	in-vitro
COC(=O)C1(C)COC1	91302256	SNJQLBQMKLNJPR-UHFFFAOYSA-N	130.143	0.196	0	50	ACAA	
C1CC[C@@]2(CCNC2)OC1	95093125	ITHSHNHWJCXQNR-QMMMGPOBSA-N	141.214	0.919	0	50	ACAA	in-vitro
c1cn([C@@H]2[C@H]3CC[C@H]2NC3)cn1	601012576	ODOAYEPUAUICJG-DJLDLDEBSA-N	163.224	0.806	0	50	ACAA	
COC(=O)[C@@]1(F)CNC[C@H]1C1CC1	689480768	FIZMHYWWYFOCDY-IONNQARKSA-N	187.214	0.497	0	50	ACAA	
NC(=O)c1ncnc2sccc12	1350918380	VBTUJPSUTLCLDO-UHFFFAOYSA-N	179.204	0.790	0	50	ACAA	
C=CC(=O)N(C)[C@H]1CC[C@H](O)CC1	1775997301	FRLLZALWYADSBO-KYZUINATSA-N	183.251	0.934	0	50	ACAA	
FC(F)c1noc(C2CNC2)n1	1857782115	PCLZDLWDQUXPJY-UHFFFAOYSA-N	175.138	0.694	0	50	ACAA	
O=C(O)[C@H]1CCC[C@@H](C(=O)O)C1	389831	XBZSBBLNHFMTEB-OLQVQODUSA-N	172.180	0.962	0	50	ACAA	in-vitro
NCC1CCC1	1602488	LQNHRNOPWKZUSN-UHFFFAOYSA-N	85.150	0.745	0	50	ACAA	in-vitro
COCC1CCNCC1	4234809	IHJDIDHHEBJPDL-UHFFFAOYSA-N	129.203	0.632	0	50	ACAA	in-vitro
CC(=O)CC(=O)Nc1cc(C)on1	9256941	LHSSBYKOOGOGOY-UHFFFAOYSA-N	182.179	0.901	0	50	ACAA	
O[C@H]1C[C@@H]2C=C[C@H]1C2	17312101	MKOSBHNWXFSHSW-VQVTYTSYSA-N	110.156	0.943	0	50	ACAA	
CN(C)C(=O)Cc1cccc(N)c1	20155004	UWEZXIIXUNXITL-UHFFFAOYSA-N	178.235	0.900	0	50	ACAA	in-vitro
COc1ccc([C@@H](N)C(N)=O)cc1	34319967	TZADAWVLFGIAKY-MRVPVSSYSA-N	180.207	0.180	0	50	ACAA	
CC(C)(C)C(=O)NC1CC(N)C1	36237251	ZVDKPCNKDHWBNN-UHFFFAOYSA-N	170.256	0.638	0	50	ACAA	
C[C@H]1CC[C@@H](C(=O)O)N1C	104700175	ZCTCGHJSSSKJHU-WDSKDSINSA-N	143.186	0.554	0	50	ACAA	
O=C1C[C@H](C(F)F)CN1	117825859	OCJFFBJHASDJJJ-VKHMYHEASA-N	135.113	0.388	0	50	ACAA	in-vitro
CC(C)[C@H](N)C1(O)CCC1	148840916	GYJTUKPIEHUTNK-ZETCQYMHSA-N	143.230	0.885	0	50	ACAA	
CCC(=O)c1cc(N)on1	169603718	IXPAMXRJZXQQBY-UHFFFAOYSA-N	140.142	0.850	0	50	ACAA	
COC(=O)C1(F)CCC(N)CC1	211924250	DCIGCGTYPGIYRC-UHFFFAOYSA-N	175.203	0.769	0	50	ACAA	
O=C1NC2(CNC2)Nc2ccccc21	217463876	XJMZNMJLFXAKPM-UHFFFAOYSA-N	189.218	0.141	0	50	ACAA	
COC(=O)[C@@H]1CCC1(OC)OC	238331619	QJUKDAABUDTITN-LURJTMIESA-N	174.196	0.559	0	50	ACAA	
COC(=O)c1cnc(N)c(Cl)n1	238331872	AQUAJYXEOSIWJF-UHFFFAOYSA-N	187.586	0.499	0	50	ACAA	
COC(=O)c1nc(C2CNC2)oc1C	238420460	NJHZJYHIQUVRPX-UHFFFAOYSA-N	196.206	0.456	0	50	ACAA	
COC(=O)c1cnnc(OC)c1	259877580	UZYJOLXIYKNDGX-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	
OC(O)(c1ncco1)C(F)(F)F	585656389	RPWGKZOWPYVNRZ-UHFFFAOYSA-N	183.085	0.374	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CCCN(C)CC1	958527964	JVCATNHWTZNECK-VHSXEESVSA-N	186.299	0.571	0	50	ACAA	
C=CC(=O)NCc1ccnn1CC	1336701078	DAKVGORLGASYNR-UHFFFAOYSA-N	179.223	0.705	0	50	ACAA	
COC(=O)N1C=C(CO)CCC1	1532500799	ZMSKRZYFEYIGCB-UHFFFAOYSA-N	171.196	0.725	0	50	ACAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)O	397565	ILUAAIDVFMVTAU-PHDIDXHHSA-N	170.164	0.738	0	50	ACAA	in-vitro
O=C(O)CCC(=O)OCCCCO	2835858	KCROXMKUVBDUMP-UHFFFAOYSA-N	190.195	0.167	0	50	ACAA	
O=C(O)COCC(F)(F)F	6854821	ICSOIMDWVVEKBW-UHFFFAOYSA-N	158.075	0.650	0	50	ACAA	in-vitro
O=C(O)C(C(=O)O)c1ccccc1	8465797	WWYDYZMNFQIYPT-UHFFFAOYSA-N	180.159	0.939	0	50	ACAA	in-vivo
CC[C@@H](C)N1C[C@H](C(N)=O)CC1=O	12404671	LEKCWODOYZKEOP-RNFRBKRXSA-N	184.239	0.119	0	50	ACAA	in-vitro
CCN1CC[C@@H](CNC)C1	12955250	SYDGCOCEWURBCU-QMMMGPOBSA-N	142.246	0.548	0	50	ACAA	in-vitro
CCCNCCC(=O)OCC	19736926	LQWPGIJZDZKYQD-UHFFFAOYSA-N	159.229	0.939	0	50	ACAA	in-vitro
O=C(O)c1ccc(C2CC2)[nH]c1=O	29753808	PZTXDGOCNORAQY-UHFFFAOYSA-N	179.175	0.951	0	50	ACAA	in-vitro
CO[C@@H]1CN(C(C)C)C[C@@H]1N	65356818	RCRIZLJMLOJTPO-JGVFFNPUSA-N	158.245	0.053	0	50	ACAA	
O=C1NN=C2CCCC[C@H]12	100000988	RSDWEZRGVYEMJI-YFKPBYRVSA-N	138.170	0.662	0	50	ACAA	
CC1=NN(C)C(=O)C1	100003528	NDELSWXIAJLWOU-UHFFFAOYSA-N	112.132	0.224	0	50	ACAA	
NC[C@H]1CC(=O)c2ccccc2O1	138431323	UTIGGFSFSWUDIR-SSDOTTSWSA-N	177.203	0.979	0	50	ACAA	in-vitro
O=C(O)COc1cccccc1=O	238616592	FCGVNRIZMBBVFP-UHFFFAOYSA-N	180.159	0.510	0	50	ACAA	
Nc1nc2c(s1)CCC(=O)C2	307003411	DHJOIKGNGSWLSW-UHFFFAOYSA-N	168.221	0.783	0	50	ACAA	
CC1(C)[C@H]2[C@@H]3C[C@H]1[C@@H](N)[C@H]2NC3=O	601012710	ZJJYBQZJAGGNJJ-ZXVYDBTHSA-N	180.251	0.104	0	50	ACAA	
C=CC(=O)N[C@@H]1CCN(C(=O)CC)C1	848979572	RPHUDLWYKPEADT-MRVPVSSYSA-N	196.250	0.300	0	50	ACAA	
OCn1nnc2ccccc21	126761	MXJIHEXYGRXHGP-UHFFFAOYSA-N	149.153	0.381	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1ccccc1	154476	ZGUNAGUHMKGQNY-SSDOTTSWSA-N	151.165	0.771	0	50	ACAA	endogenous,in-man
O=C1N[C@H]2CC=CC[C@H]12	160489	IHROAFZNBVGGFN-WDSKDSINSA-N	123.155	0.451	0	50	ACAA	
CC(C)(C)[C@H](N)C(=O)O	164935	NPDBDJFLKKQMCM-SCSAIBSYSA-N	131.175	0.444	0	50	ACAA	biogenic,in-vitro
CC(=O)[C@H](C)n1cncn1	1400689	LFAGOYHWDZARPP-YFKPBYRVSA-N	139.158	0.428	0	50	ACAA	in-vitro
O=S(=O)(O)c1ccc(O)cc1	1577054	FEPBITJSIHRMRT-UHFFFAOYSA-N	174.177	0.639	0	50	ACAA	in-man
NNc1ccc2c(c1)OCCO2	3676527	XNBYAELTACACSM-UHFFFAOYSA-N	166.180	0.743	0	50	ACAA	in-vitro
CS(=O)(=O)Nc1ccccn1	3832588	VWJMXGHSQCIPPX-UHFFFAOYSA-N	172.209	0.453	0	50	ACAA	
c1cnc(N2CCCNCC2)nc1	3882787	LZOGPVCTSDAYIP-UHFFFAOYSA-N	178.239	0.276	0	50	ACAA	in-vitro
CC[C@@H]1SCCNC1=O	3959986	SEVPHUUDEVATHV-YFKPBYRVSA-N	145.227	0.628	0	50	ACAA	in-vitro
Cc1cc(N2CCNCC2)nc(C)n1	4945061	NARMKNJWXHFJFF-UHFFFAOYSA-N	192.266	0.503	0	50	ACAA	in-vitro
COC(=O)C[S@](=O)c1ccccc1	8536271	JPPXZUDQIXZLIL-CYBMUJFWSA-N	198.243	0.967	0	50	ACAA	
NCC(=O)NCc1ccccc1	11956647	MYZCBJRJVXAQIV-UHFFFAOYSA-N	164.208	0.262	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCC[C@@H](O)C1	13551400	JBZDHFKPEDWWJC-PHDIDXHHSA-N	144.170	0.622	0	50	ACAA	in-vitro
Cc1nc(N)cc(N2CCOCC2)n1	25493116	NVYNZTGBWLAAPR-UHFFFAOYSA-N	194.238	0.204	0	50	ACAA	in-vitro
CCOC(=O)N1CCC(CO)CC1	35572021	YIDXEVJPPXFECF-UHFFFAOYSA-N	187.239	0.847	0	50	ACAA	in-vitro
C[C@H](CN1CCCC1)C(=O)O	35759271	SJQNPHPIINSWQH-SSDOTTSWSA-N	157.213	0.803	0	50	ACAA	in-vitro
C[C@H](Cn1cncn1)C(N)=S	36987051	GSTZKEVDDFIVIZ-RXMQYKEDSA-N	170.241	0.200	0	50	ACAA	in-vitro
COc1c(C)n(C)ccc1=O	39369402	RUHDPEYOMXHWPM-UHFFFAOYSA-N	153.181	0.702	0	50	ACAA	
N[C@H](CO)C1CCCC1	50273034	REQSKJYQZWAJFK-SSDOTTSWSA-N	129.203	0.496	0	50	ACAA	in-vitro
Cn1c(C=O)cnc1Br	75578936	LKCRFFLSIUUVIB-UHFFFAOYSA-N	189.012	0.995	0	50	ACAA	in-vitro
C[C@]1(O)CC[C@H](N)C1	87653676	IYFHJEJEAYGRRF-WDSKDSINSA-N	115.176	0.249	0	50	ACAA	
C=CC(=O)N1CCN2C(=O)CC[C@H]2C1	123456998	BVIKNHDOERPORQ-QMMMGPOBSA-N	194.234	0.006	0	50	ACAA	
CN(C)C(=O)c1cncc(C(=O)O)c1	238315876	CVQPJCDDHLLLJY-UHFFFAOYSA-N	194.190	0.482	0	50	ACAA	
Nc1nccc(F)c1C=O	306513958	BFSRQBNYKYIEJG-UHFFFAOYSA-N	140.117	0.615	0	50	ACAA	
C[C@@H]1C[C@@H]1CNC(=O)[C@H]1COCCO1	642375455	OVHVSLKZNUKIAH-IWSPIJDZSA-N	199.250	0.174	0	50	ACAA	
C[n+]1ccc(C2OCCCO2)cc1	670425656	FXYCVQYBURZSJA-UHFFFAOYSA-N	180.227	0.947	0	50	ACAA	
C=CC(=O)N[C@@H]1CO[C@H](C2CC2)C1	691345943	BDILWWKWTUCFKC-IUCAKERBSA-N	181.235	0.856	0	50	ACAA	
CC[C@@H](N)[C@@]1(O)COC(C)(C)C1	958528172	MZTYQBJTODPINY-APPZFPTMSA-N	173.256	0.654	0	50	ACAA	
OCCOc1ccc(OCCO)cc1	1577059	WTPYFJNYAMXZJG-UHFFFAOYSA-N	198.218	0.429	0	50	ACAA	in-vitro
Cn1cnc(Br)c1C=O	2382641	MBLIXONXVCDFMO-UHFFFAOYSA-N	189.012	0.995	0	50	ACAA	
CC(C)C[C@H](N)[C@@H](O)CC(=O)O	2384831	DFVFTMTWCUHJBL-BQBZGAKWSA-N	175.228	0.195	0	50	ACAA	in-vitro
O=C1Cc2ccc(O)cc2N1	2547595	ZOJZYAPVVOLQQB-UHFFFAOYSA-N	149.149	0.887	0	50	ACAA	in-vitro
COc1cc(-n2cnnn2)ccc1N	4710764	ZFKUGJFJLIZVOJ-UHFFFAOYSA-N	191.194	0.253	0	50	ACAA	in-vitro
CCc1n[nH]c(C(=O)O)c1C	6197582	MFNJGDMJKJLUGC-UHFFFAOYSA-N	154.169	0.979	0	50	ACAA	in-vitro
O=C(O)CCN1CCCCCC1=O	12343471	LVIWUACEPGXDSG-UHFFFAOYSA-N	185.223	0.864	0	50	ACAA	biogenic,in-vitro
O=C(O)C[S@](=O)CC1CC1	19092749	WYZBBWYYTWZHLM-JTQLQIEISA-N	162.210	0.230	0	50	ACAA	in-vitro
Nc1cc(Cl)c[nH]c1=O	21981960	VXZVNWIPIHJGQJ-UHFFFAOYSA-N	144.561	0.611	0	50	ACAA	in-vitro
CC1(C(=O)O)CCOCC1	32914843	VZWFVINYTCLXGC-UHFFFAOYSA-N	144.170	0.888	0	50	ACAA	in-vitro
NC(=O)c1cccc(F)c1N	34514045	LBOUEEMTFKPGKI-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	in-vitro
N=C(N)c1nccs1	39134688	LKSRVNUPZNSFTE-UHFFFAOYSA-N	127.172	0.427	0	50	ACAA	in-vitro
COC(=O)[C@H]1CN1Cc1cccnc1	55444021	QPAZTECHRLWDHV-PKEIRNPWSA-N	192.218	0.439	0	50	ACAA	
NCC12CCN(CC1)CC2	84234555	LCFNGTOKBVGQNC-UHFFFAOYSA-N	140.230	0.431	0	50	ACAA	in-vitro
CCOC(=O)CN1CCC(O)CC1	90225616	UDPXIIWXAUGKLP-UHFFFAOYSA-N	187.239	0.006	0	50	ACAA	
CS(=O)(=O)c1ccc2[nH]ncc2c1	90411789	VLCCXHFNVCNWPU-UHFFFAOYSA-N	196.231	0.966	0	50	ACAA	in-vitro
CN1Cc2cc(N)ccc2CC1=O	96028854	DWBTURLUUARLNW-UHFFFAOYSA-N	176.219	0.783	0	50	ACAA	in-vitro
CC(=O)c1cncc(O)c1	118142329	PSPKFDYTJSJRFE-UHFFFAOYSA-N	137.138	0.990	0	50	ACAA	
C=CC(=O)N[C@H]1CCO[C@H]1C	133451261	HYGSDGLUZFUHSI-BQBZGAKWSA-N	155.197	0.466	0	50	ACAA	
Nc1cc(C(F)F)ncn1	217582640	ILCQLABRJGVROZ-UHFFFAOYSA-N	145.112	0.996	0	50	ACAA	
Nc1ccc(O)nc1C(=O)O	238608379	ILPQTURIFSXQHH-UHFFFAOYSA-N	154.125	0.068	0	50	ACAA	
O=S1(=O)C[C@@H](CO)c2ccccc21	238854080	MQZQIYKINZKSNS-SSDOTTSWSA-N	198.243	0.550	0	50	ACAA	
C[C@H]1C[C@H](O)C[C@@H](C)N1C	242648977	RNYCGIOXRWNPLF-RNLVFQAGSA-N	143.230	0.850	0	50	ACAA	
OCC1([C@H](O)C2CCNCC2)CC1	328577980	AELSJFHBQFGJMQ-SECBINFHSA-N	185.267	0.119	0	50	ACAA	
CCc1nnc([S@](C)=O)nc1CC	1875389917	NVXQITFVAHJSHS-ZDUSSCGKSA-N	199.279	0.734	0	50	ACAA	
O=C1NC(=O)c2ccccc21	157623	XKJCHHZQLQNZHY-UHFFFAOYSA-N	147.133	0.570	0	50	ACAA	in-vitro
CCC[C@H](O)C(=O)O	394027	JRHWHSJDIILJAT-BYPYZUCNSA-N	118.132	0.232	0	50	ACAA	endogenous,in-man
C[C@H](NCCO)[C@@H](O)c1ccccc1	1615763	WDGSTBTXYPCSLW-GXSJLCMTSA-N	195.262	0.690	0	50	ACAA	in-vitro
COc1cc(/C=C/C(N)=O)ccc1O	2016773	YYAJJKZSQWOLIP-HWKANZROSA-N	193.202	0.899	0	50	ACAA	biogenic,in-vitro
Clc1cnc(N2CCNCC2)cn1	3716152	OSJKCMGMSLEDMO-UHFFFAOYSA-N	198.657	0.540	0	50	ACAA	in-vitro
Cc1ccc(N)c(S(=O)(=O)O)c1	3861546	LTPSRQRIPCVMKQ-UHFFFAOYSA-N	187.220	0.824	0	50	ACAA	
N[C@H]1CC[C@@H](C(=O)O)C1	4202464	MLLSSTJTARJLHK-UHNVWZDZSA-N	129.159	0.198	0	50	ACAA	in-vitro
CCCCO[C@@H]1CCS(=O)(=O)C1	4582811	JCVVQHUBXPKCPC-MRVPVSSYSA-N	192.280	0.990	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1CC(=O)O	9305330	CHXWPRZFNRRXAA-UHFFFAOYSA-N	168.196	0.664	0	50	ACAA	in-vitro
COC(=O)c1cnc(SC)nc1	12370893	PSYRMEZGAWNWHV-UHFFFAOYSA-N	184.220	0.985	0	50	ACAA	in-vitro
CCO[C@@H](C)CN	12953661	YFBZSYRSVUOGPF-YFKPBYRVSA-N	103.165	0.370	0	50	ACAA	in-vitro
N[C@H](CCOc1ccccc1)C(=O)O	19946723	OZTJTXTWPFGIHY-SECBINFHSA-N	195.218	0.867	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC[C@@H]1N	32099099	RGXCCQQWSIEIEF-RITPCOANSA-N	143.186	0.287	0	50	ACAA	in-vitro
C=CC(=O)NCCCOC	36334346	RWJGITGQDQSWJG-UHFFFAOYSA-N	143.186	0.325	0	50	ACAA	
O=C(O)C1CC2(C1)OCCO2	39325954	PGWGOPXPTJDZKT-UHFFFAOYSA-N	158.153	0.224	0	50	ACAA	
C[C@H]1CCC[C@H](C)N1CCNC=O	44126236	PUQQLNKMOHUADV-UWVGGRQHSA-N	184.283	0.995	0	50	ACAA	
CCOC(=O)C(F)(F)CN	66348536	QMBGDVNODKCBRZ-UHFFFAOYSA-N	153.128	0.144	0	50	ACAA	in-vitro
CN(C)C(=O)N1CCC(N)CC1	67801072	MAAXXMKMMFYNQL-UHFFFAOYSA-N	171.244	0.091	0	50	ACAA	in-vitro
OC1CC1	85432759	YOXHCYXIAVIFCZ-UHFFFAOYSA-N	58.080	0.141	0	50	ACAA	
CCOC(=O)/C=C1\C=CC(=O)O1	216277760	KAESMWOYICBQIZ-AATRIKPKSA-N	168.148	0.546	0	50	ACAA	
O=C(O)c1ncc2[nH]ncc2n1	223693818	BONZORFHHCOSFT-UHFFFAOYSA-N	164.124	0.051	0	50	ACAA	
CC(=O)NCC1(N(C)C)CC1	306739061	JGKRCBIKIKUHHK-UHFFFAOYSA-N	156.229	0.217	0	50	ACAA	
C[C@H]1CN(CC(N)=O)CCC1(F)F	307729346	FVXZVDCSJVVKLV-LURJTMIESA-N	192.209	0.449	0	50	ACAA	
C=CC(=O)N1[C@H]2CC[C@H]1CC(CO)C2	719254084	VEUBPNQQFMALBG-UWVGGRQHSA-N	195.262	0.934	0	50	ACAA	
Nc1nnc([C@@H]2CCCO2)s1	147187	OPDRNIZRTJOIEJ-BYPYZUCNSA-N	171.225	0.972	0	50	ACAA	in-vitro
CC(=O)c1ccc(O)c(C(N)=O)c1	154551	LWAQTCWTCCNHJR-UHFFFAOYSA-N	179.175	0.694	0	50	ACAA	
CC(=O)c1ccc[n+]([O-])c1	335087	AZFMFGIMDGBJRR-UHFFFAOYSA-N	137.138	0.523	0	50	ACAA	in-vitro
CC(=O)OC(C)C	388088	JMMWKPVZQRWMSS-UHFFFAOYSA-N	102.133	0.958	0	50	ACAA	endogenous,in-man
O=CNc1cccc(NC=O)c1	1566735	UUVQMYVHPTWCIV-UHFFFAOYSA-N	164.164	0.823	0	50	ACAA	
COC(=O)[C@@H]1CCCN[C@@H]1C	2527169	ZORUKIWYFWDAKK-RNFRBKRXSA-N	157.213	0.548	0	50	ACAA	in-vitro
CCOC(CC(CO)CO)OCC	2567293	HKZYWLNVGYRMDG-UHFFFAOYSA-N	192.255	0.376	0	50	ACAA	in-vitro
CC1=NN(c2ccccc2)C(=O)[C@H]1N	4553201	IOTZAKSXYYYPKL-VIFPVBQESA-N	189.218	0.736	0	50	ACAA	
NCc1cccc(-c2nnn[nH]2)c1	19092390	CRCMTYUJTYRWAX-UHFFFAOYSA-N	175.195	0.325	0	50	ACAA	in-vitro
NCc1cccnc1N1CC[C@@H](O)C1	42783570	FOUOXAPKPYQCSH-SECBINFHSA-N	193.250	0.111	0	50	ACAA	
CN[C@@]1(C)CCOC1	82835638	AWSAOVYQXAXFPE-LURJTMIESA-N	115.176	0.385	0	50	ACAA	
N[C@@H]1CS(=O)(=O)Cc2ccccc21	89222868	NQQQZIIUCBAOSL-SECBINFHSA-N	197.259	0.615	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCNC[C@@H]1C	91691840	BSPJTLUXMCHYGU-NKWVEPMBSA-N	157.213	0.405	0	50	ACAA	in-vitro
CC1(C)CO[C@H](CO)CO1	115455080	SOCKUQSAFVTHAW-ZCFIWIBFSA-N	146.186	0.173	0	50	ACAA	
Cc1cc(C(=O)O)cc(N)c1O	197366910	CIONRAIHIPQSSD-UHFFFAOYSA-N	167.164	0.981	0	50	ACAA	
C[C@H]1CNCCC[C@@]1(C)O	248081948	QKUWXLWUGJTCSX-JGVFFNPUSA-N	143.230	0.757	0	50	ACAA	
CSc1cnnnc1	257355213	PRNOGQAIIJRVIY-UHFFFAOYSA-N	127.172	0.594	0	50	ACAA	
O=C(O)c1cn2cc(O)ccc2n1	257810940	ASSXKIKHXGGJEA-UHFFFAOYSA-N	178.147	0.738	0	50	ACAA	
CNC(=O)Cc1nc(N)sc1C	261507743	LVPOZBZUXUHWTH-UHFFFAOYSA-N	185.252	0.322	0	50	ACAA	
Cc1cc(C)nc(N2CCNCC2)n1	10719	QLTXFTSBONWMPM-UHFFFAOYSA-N	192.266	0.503	0	50	ACAA	
C[C@]1(c2ccncc2)NC(=O)NC1=O	125885	OWAMLUWBGKKQEW-SECBINFHSA-N	191.190	0.136	0	50	ACAA	in-vitro
C[C@](O)(C(=O)O)c1ccccc1	161956	NWCHELUCVWSRRS-SECBINFHSA-N	166.176	0.979	0	50	ACAA	in-vitro,metabolite
CC1(C)C[C@@H](CC(=O)O)C(=O)O1	178389	XDUMFQUFEARYLP-RXMQYKEDSA-N	172.180	0.803	0	50	ACAA	biogenic
O=C(O)C[C@@H]1CCCNC1	1420789	WKXRHAACRPUBIC-LURJTMIESA-N	143.186	0.461	0	50	ACAA	in-vitro
CSCC[C@H](N)CO	1694668	MIQJGZAEWQQAPN-YFKPBYRVSA-N	135.232	0.059	0	50	ACAA	in-vitro
CCOC(=O)c1cnc(C)cn1	2546199	DKEZXLQHHZBQAV-UHFFFAOYSA-N	166.180	0.962	0	50	ACAA	
S=C1N=CN=C2N=CN=C12	5133226	CNCZCYFROMADJV-UHFFFAOYSA-N	150.166	0.237	0	50	ACAA	
Cc1ccc(=O)[nH]n1	8603112	QZWIXLPWMGHDDD-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	in-vitro
O=C(CO)N1CCc2ccccc2C1	11638836	GAWPDYDIDUAIGZ-UHFFFAOYSA-N	191.230	0.564	0	50	ACAA	in-vitro
CC(C)[C@@H]1NCCN(C)C1=O	12382053	ZZOGALOMUFZTHH-ZETCQYMHSA-N	156.229	0.073	0	50	ACAA	
Nc1cccc2c1CCNC2	12958084	ZSHCQIHYOFRGNI-UHFFFAOYSA-N	148.209	0.915	0	50	ACAA	in-vitro
O=c1ccc2cc[nH]c2[nH]1	14984903	VTPUTFNXIXSCBT-UHFFFAOYSA-N	134.138	0.856	0	50	ACAA	in-vitro
Cc1cc(NC(=O)[C@H]2CCOC2)no1	16623131	JQLSGJALAAGRLA-ZETCQYMHSA-N	196.206	0.958	0	50	ACAA	
Nc1cc2nccn2cn1	18559914	CUIUAAJPJLQXAK-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	
CCn1cncc1CN	19090171	JMVGTUJLDTZQFC-UHFFFAOYSA-N	125.175	0.362	0	50	ACAA	in-vitro
CC(C)Cc1nnc(N)o1	21949975	KGTZRGLLNSCJNH-UHFFFAOYSA-N	141.174	0.850	0	50	ACAA	in-vitro
CN1CCN([C@H]2CCC[C@H]2O)CC1	22936010	QKAMIGVRCHNECO-VHSXEESVSA-N	184.283	0.147	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)[C@@H](O)C[C@@H]1O	25540921	WGXSWJYIAWIGBQ-YWIQKCBGSA-N	144.214	0.774	0	50	ACAA	
C[C@H]1COCCC1=O	34240084	PGPWMORFOPRGCA-YFKPBYRVSA-N	114.144	0.612	0	50	ACAA	in-vitro
C[C@H]1COC1=O	72267099	NYBXFCLDEATPCM-VKHMYHEASA-N	86.090	0.179	0	50	ACAA	in-vitro
OC[C@H]1CC[C@H](O)CC1	100015424	VGRZISGVNOKTQU-KNVOCYPGSA-N	130.187	0.530	0	50	ACAA	
Nc1ccc2c(c1)C(=O)NCCN2	117920243	BTTYVPZBESYMPR-UHFFFAOYSA-N	177.207	0.424	0	50	ACAA	
O=C(O)[C@@]12CCC[C@@]1(C(=O)O)C2	138179603	QCRFMOJKZTZIAT-YUMQZZPRSA-N	170.164	0.716	0	50	ACAA	
COC(=O)CC1(C)CCNCC1	201342709	WLLGHTBPEUGDDP-UHFFFAOYSA-N	171.240	0.939	0	50	ACAA	
Cc1nc(=O)c2cc(CO)ccc2[nH]1	231410297	GWRWOZRMUDBBTP-UHFFFAOYSA-N	190.202	0.724	0	50	ACAA	
CC12C3[C@H]4C5[C@@H](O)C([C@H]41)[C@@H]2[C@H]53	253595439	DKZNKEDWISFGRB-CDADJIGCSA-N	148.205	0.735	0	50	ACAA	
C[C@@H]1OCC2(CCNCC2)[C@H]1N	713339173	QORIMRSQLRAMSF-YUMQZZPRSA-N	170.256	0.102	0	50	ACAA	
CCn1cc(C(=O)CCN(C)C)nn1	722085794	LUCCIUZCKDNZFE-UHFFFAOYSA-N	196.254	0.432	0	50	ACAA	
C[C@@H]1C[C@H](O)CCN1	33576	DSVHVLZINDRYQA-PHDIDXHHSA-N	115.176	0.119	0	50	ACAA	in-vitro
OCc1ncccc1O	102611	ZJRBRKUGRKKZOO-UHFFFAOYSA-N	125.127	0.280	0	50	ACAA	in-vitro
Nc1ccc2c(c1)C(=O)OC2	128638	ZIJZDNKZJZUROE-UHFFFAOYSA-N	149.149	0.939	0	50	ACAA	
O=C(O)CNC(=O)c1cccc(F)c1	140796	FVUNEEKVGHCYIO-UHFFFAOYSA-N	197.165	0.640	0	50	ACAA	biogenic,in-vitro
CN1CCC(NC2CC2)CC1	153929	BJWQVPXVPMEZBB-UHFFFAOYSA-N	154.257	0.833	0	50	ACAA	in-vitro
OCC1CCOCC1	161997	YSNVSVCWTBLLRW-UHFFFAOYSA-N	116.160	0.405	0	50	ACAA	in-vitro
COC(=O)[C@@H](NC(C)=O)C(C)C	388906	KCHNPFJMSOGXIT-ZETCQYMHSA-N	173.212	0.320	0	50	ACAA	in-vitro
COC(=O)C(C)(C)CO	407055	KJRFTNVYOAGTHK-UHFFFAOYSA-N	132.159	0.178	0	50	ACAA	in-vitro
CC(=O)OCOC(C)=O	409289	BPGDAMSIGCZZLK-UHFFFAOYSA-N	132.115	0.070	0	50	ACAA	
O=C1Nc2ccccc2[C@@H]1O	967723	SGZFJWQQBHYNNF-ZETCQYMHSA-N	149.149	0.672	0	50	ACAA	in-vitro
CC(C)NCC(=O)O	1687617	HEPOIJKOXBKKNJ-UHFFFAOYSA-N	117.148	0.069	0	50	ACAA	in-vitro
CC(C)N1CCC(N)CC1	2524906	ZRQQXFMGYSOKDF-UHFFFAOYSA-N	142.246	0.818	0	50	ACAA	in-vitro
Cn1ccnc1	6165925	MCTWTZJPVLRJOU-UHFFFAOYSA-N	82.106	0.420	0	50	ACAA	in-vivo
CN1CCCC[C@@H]1CCN	8375751	JHOVBQVZOXCQSI-MRVPVSSYSA-N	142.246	0.820	0	50	ACAA	in-vitro
CC[C@@]1(O)CCCNC1	19090471	NLVBTAUKMSPTEZ-SSDOTTSWSA-N	129.203	0.511	0	50	ACAA	in-vitro
CN(C)c1ccccc1CNN	19169059	KIBJKYQUZCDASF-UHFFFAOYSA-N	165.240	0.716	0	50	ACAA	in-vitro
C1CCN(CCN2CCNCC2)CC1	19813632	NWWINQCALMSSFD-UHFFFAOYSA-N	197.326	0.378	0	50	ACAA	in-vitro
Cc1cc(N)ncc1C(=O)O	21981868	FBKFFOOSODQYPO-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
NC(=O)Cn1cc(Cl)cn1	34925226	RRGZSCYGDOUEKR-UHFFFAOYSA-N	159.576	0.022	0	50	ACAA	
COC(=O)c1occc1N	40448625	UTLPWTWCOSOPMX-UHFFFAOYSA-N	141.126	0.648	0	50	ACAA	in-vitro
O=C(O)[C@]12CCNC[C@H]1C2	83267675	DIITVVANFKGDNX-VDTYLAMSSA-N	141.170	0.071	0	50	ACAA	
Oc1n[nH]c2c1CNCC2(F)F	96023952	GJZLIWKLESAEMV-UHFFFAOYSA-N	175.138	0.310	0	50	ACAA	
NC(=O)c1nccc(Cl)n1	115501024	LYCGZYBIYKUABS-UHFFFAOYSA-N	157.560	0.229	0	50	ACAA	
COC(=O)C[C@@H]1CC[C@H]2O[C@H]12	214828359	YRILMUUFHBEYOV-SHYZEUOFSA-N	156.181	0.727	0	50	ACAA	
COC(=O)[C@@H]1CC12CC(O)C2	259469812	BFKGMKLRLZTVSZ-PIJYJLRNSA-N	156.181	0.320	0	50	ACAA	
C=CC(=O)N[C@H]1CCOC[C@@H]1OC	307382960	IEECGXMPLHGUCF-YUMQZZPRSA-N	185.223	0.093	0	50	ACAA	
CCC1(CC)CNC(=O)[C@@H]1N	521400885	RPVSEENEBPDEMR-LURJTMIESA-N	156.229	0.250	0	50	ACAA	
COC1(OC)CC[C@H]1N	584879882	HJVKCNDKSXKANP-RXMQYKEDSA-N	131.175	0.097	0	50	ACAA	in-vitro
C=CC(=O)N1CCCO[C@H](CF)C1	888098436	KYUXWSYGVDNMLY-MRVPVSSYSA-N	187.214	0.759	0	50	ACAA	
C1CC2(C1)CCOCCN2	1535647399	QXPZVIASFXLYJH-UHFFFAOYSA-N	141.214	0.919	0	50	ACAA	
C1CNC[C@@]2(C1)OC[C@H]1C[C@H]12	1554770610	KZNRQQWLHVHJSK-IWSPIJDZSA-N	153.225	0.775	0	50	ACAA	
[O-][n+]1ccnc2ccccc21	333208	OARGFWQSVACNCO-UHFFFAOYSA-N	146.149	0.868	0	50	ACAA	
C[C@@H]1CCO[C@](C)(CO)O1	397806	HPDZUSDRJNTSBQ-RQJHMYQMSA-N	146.186	0.520	0	50	ACAA	
Cc1cc[n+](C)cc1	967291	IZPNVUYQWBZYEA-UHFFFAOYSA-N	108.164	0.820	0	50	ACAA	
N[C@H](CC(=O)O)Cc1ccco1	2575675	ZIAIKPBTLUWDMG-LURJTMIESA-N	169.180	0.624	0	50	ACAA	
C[S@](=O)c1ccccn1	5159475	UWYSBYGJIUSXBJ-SECBINFHSA-N	141.195	0.819	0	50	ACAA	
O=c1[nH]cnc2c1CN=N2	13518519	ZZAIEVFHCVNMDI-UHFFFAOYSA-N	136.114	0.367	0	50	ACAA	
CNCc1nc(C(C)C)no1	19089536	FGZOBIVRWFUHKE-UHFFFAOYSA-N	155.201	0.912	0	50	ACAA	
COC(=O)c1ncc(C)o1	21982267	UHCUNDMASKBAML-UHFFFAOYSA-N	141.126	0.770	0	50	ACAA	in-vitro
CCn1cnc2cc(N)ccc2c1=O	30834211	BFOIVWDWSYAZRM-UHFFFAOYSA-N	189.218	0.999	0	50	ACAA	
NC(=O)[C@H](Cc1ccccc1)C(=O)O	39236892	IVDCWEPTMADYRJ-QMMMGPOBSA-N	193.202	0.415	0	50	ACAA	
CN(C)Cc1ccc(N)nc1	50792919	SDVRXHFNSQTUGR-UHFFFAOYSA-N	151.213	0.725	0	50	ACAA	in-vitro
C[C@@H]1C[C@@H](C(=O)O)CCN1	82409499	OSHLFUFMLXAGMN-RITPCOANSA-N	143.186	0.459	0	50	ACAA	
CSc1nn2cccc2c(=O)[nH]1	91693050	FBQWUZRBCRGRAU-UHFFFAOYSA-N	181.220	0.745	0	50	ACAA	in-vitro
CN1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1	101019038	STWMHVVDPXYBBX-BZNPZCIMSA-N	153.225	0.725	0	50	ACAA	
O=C(O)c1cncc2c(=O)[nH]ccc12	238696567	UTSYUIANXRPWQD-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	
N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2	238857025	XTRAFRAABTWAQF-XLPZGREQSA-N	153.225	0.903	0	50	ACAA	in-vitro
CC1(C)CN([C@H]2CCCNC2)C1=O	256050265	DJHVIFYDSPVZIE-QMMMGPOBSA-N	182.267	0.607	0	50	ACAA	
NC[C@@H]1C[C@H](C(F)(F)F)CO1	536956697	ALFFQQPFGVFERR-WHFBIAKZSA-N	169.146	0.913	0	50	ACAA	
C[C@@](O)(CN)[C@@H]1CCCCO1	575563787	UXDQFMXPQCAQRZ-JGVFFNPUSA-N	159.229	0.265	0	50	ACAA	
C=CC(=O)N[C@@H]1CCCC[C@@H]1C(N)=O	791380098	NQFOTHQDQSDHBN-JGVFFNPUSA-N	196.250	0.333	0	50	ACAA	
C=CC(=O)N1CCCC[C@@H]1CC(N)=O	848978894	ALKBRTQRRUAMJS-MRVPVSSYSA-N	196.250	0.429	0	50	ACAA	
N[C@H]1C[C@H](CC(=O)O)C12CCC2	1857779994	QROHPVVHCDYBCV-RQJHMYQMSA-N	169.224	0.979	0	50	ACAA	
O=C(c1ccco1)N1CCNCC1	236148	SADPINFEWFPMEA-UHFFFAOYSA-N	180.207	0.325	0	50	ACAA	in-vitro
COc1ccc(CNC(=N)N)cc1	289754	GSNNHGKCGLQEGV-UHFFFAOYSA-N	179.223	0.678	0	50	ACAA	in-vitro
CNc1ncccn1	330858	BQNXHDSGGRTFNX-UHFFFAOYSA-N	109.132	0.518	0	50	ACAA	in-vitro
CNC[C@H](O)c1ccccc1	393338	ZCTYHONEGJTYQV-VIFPVBQESA-N	151.209	0.939	0	50	ACAA	endogenous,in-man
CO[C@@H](C)C(=O)O	2382894	ICPWFHKNYYRBSZ-VKHMYHEASA-N	104.105	0.106	0	50	ACAA	in-vitro
CCc1ncc[nH]c1=O	15205036	USXFUKQCOMJBKF-UHFFFAOYSA-N	124.143	0.332	0	50	ACAA	in-vitro
O=C(O)c1nnc2n1CCCC2	19089097	UICYCSNBARDCJH-UHFFFAOYSA-N	167.168	0.313	0	50	ACAA	
COc1cccn2nc(N)nc12	34454922	JKWVYDCURGHICU-UHFFFAOYSA-N	164.168	0.320	0	50	ACAA	in-vitro
NC(=O)c1ccc(F)cc1N	36075372	OAQNMGCVLKKYJF-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	
Clc1cnc(N2CCOCC2)nc1	199895138	IVMXUNNLJMVWTM-UHFFFAOYSA-N	199.641	0.967	0	50	ACAA	
CC1(C)COC[C@H]1CN	306425652	JMUMMXIWGYBLSN-ZCFIWIBFSA-N	129.203	0.618	0	50	ACAA	
CC(=O)N1C[C@@H]2C[C@@]1(C(=O)O)[C@@H]2C	872324454	HNHPLEWQIFLOKI-SHRPOTNHSA-N	183.207	0.328	0	50	ACAA	
C=CC(=O)NC1(c2ncon2)CC1	1776004480	KXHHHZQMTQNHRD-UHFFFAOYSA-N	179.179	0.361	0	50	ACAA	
C[C@@]12CCCCN1C(=O)NC2	1857782069	LLWMOPFGWYAUIP-QMMMGPOBSA-N	154.213	0.954	0	50	ACAA	
Cc1nn(C)c(N2CCOCC2)c1N	158911	LEVZXNJICHTQEC-UHFFFAOYSA-N	196.254	0.147	0	50	ACAA	in-vitro
OCc1cccnc1N1CCOCC1	159015	WESHZTWFDUKWGL-UHFFFAOYSA-N	194.234	0.411	0	50	ACAA	in-vitro
NC(=S)c1ccoc1	161816	FHPWEMZQNZDEMS-UHFFFAOYSA-N	127.168	0.914	0	50	ACAA	in-vitro
C1=NCCn2cccc21	185897	MGVILGGQOXEHIW-UHFFFAOYSA-N	120.155	0.921	0	50	ACAA	
CSC1=NCCCN1	3641564	LNIWJQUFHYHVKX-UHFFFAOYSA-N	130.216	0.699	0	50	ACAA	in-vitro
O=NN1CCOCC1	3875397	ZKXDGKXYMTYWTB-UHFFFAOYSA-N	116.120	0.000	0	50	ACAA	in-vitro
C(CN1CCOCC1)NCC1CC1	20037668	QQDPKDPZOMPKHV-UHFFFAOYSA-N	184.283	0.318	0	50	ACAA	in-vitro
O=Cc1cccc(N2CCOCC2)n1	20230791	PWJWHXJUKOZOGB-UHFFFAOYSA-N	192.218	0.731	0	50	ACAA	in-vitro
COc1ccc(C[C@@H](N)CO)cc1	20268033	GVLHBFBFUSPHJO-SECBINFHSA-N	181.235	0.557	0	50	ACAA	
C[C@@H](O)CNCc1nccs1	22861959	ZKYIAKPEKJZRFE-ZCFIWIBFSA-N	172.253	0.614	0	50	ACAA	
Cc1[nH]c(=O)n(C)c1C	34374520	WDRMVOGAURDGDS-UHFFFAOYSA-N	126.159	0.330	0	50	ACAA	
Cn1ccc(CC(=O)O)n1	34927098	ZRHVPSJSUOYNOY-UHFFFAOYSA-N	140.142	0.047	0	50	ACAA	in-vitro
CC[C@@]1(C(=O)O)CCCNC1	62851506	KLJFVHYXYOEZCA-MRVPVSSYSA-N	157.213	0.851	0	50	ACAA	in-vitro
O=C1CCNCC12CC2	82411459	UHMYRHMVLXAGQA-UHFFFAOYSA-N	125.171	0.329	0	50	ACAA	
NCCNCc1ccccc1	84403364	ACYBVNYNIZTUIL-UHFFFAOYSA-N	150.225	0.735	0	50	ACAA	in-vitro
O=C1C[C@@H]([C@H]2CCCO2)CN1	145465347	WBGBWRPLEQSZBQ-RNFRBKRXSA-N	155.197	0.302	0	50	ACAA	
OC[C@@H]1C[C@H]2CC[C@H]1N2	166855300	MSIDFMMTMCOVGX-RRKCRQDMSA-N	127.187	0.119	0	50	ACAA	in-vitro
NCC[C@H]1CN(CC2CCC2)CCO1	216070109	CUKQLBPGKFRLFP-NSHDSACASA-N	198.310	0.836	0	50	ACAA	
Nc1cc(Cl)cnc1CO	238676537	XTCCQZCCCJDJLV-UHFFFAOYSA-N	158.588	0.810	0	50	ACAA	
N[C@@H]1C[C@@H]1O[C@H]1CCCCO1	247644301	JDCHTSRZCFQCAC-CSMHCCOUSA-N	157.213	0.629	0	50	ACAA	
C[C@@]12CC[C@](C)(C1)[C@@H](C(=O)O)N2	263622718	AFRILVWLFJHNMS-FTLITQJKSA-N	169.224	0.992	0	50	ACAA	
CNC(=O)[C@@H]1C[C@H](C)Cc2c[nH]nc21	646578595	QWGPYNZCBVCNPL-HTRCEHHLSA-N	193.250	0.822	0	50	ACAA	
OCc1ccn(C2CC2)n1	1848350337	ULCPALRSOKGSOD-UHFFFAOYSA-N	138.170	0.710	0	50	ACAA	
CN(C)c1ccnc(C=O)c1C(=O)O	1857781607	LXLXOMLKFUTBCG-UHFFFAOYSA-N	194.190	0.658	0	50	ACAA	
N[C@H]1CC2(CCC2)[C@H]1O	1857783136	SRPWFDSZEDKCPO-WDSKDSINSA-N	127.187	0.249	0	50	ACAA	
CCOC(=O)C1CCN(C(C)=O)CC1	60686	SAIQQCUEISMNQC-UHFFFAOYSA-N	199.250	0.808	0	50	ACAA	
O=C(O)[C@H]1CCCCN1	157014	HXEACLLIILLPRG-RXMQYKEDSA-N	129.159	0.213	0	50	ACAA	endogenous,in-man
O=C(O)c1cccnc1C(=O)O	331671	GJAWHXHKYYXBSV-UHFFFAOYSA-N	167.120	0.478	0	50	ACAA	endogenous,in-man
OCCNC1CCCCC1	1576864	MGUMZJAQENFQKN-UHFFFAOYSA-N	143.230	0.901	0	50	ACAA	in-vitro
CCCNC(=O)C(=O)NCCC	2167685	FRZWXXLIRIYHFT-UHFFFAOYSA-N	172.228	0.039	0	50	ACAA	
CCn1ccc(N)n1	2558418	PZJGLURDALTFPQ-UHFFFAOYSA-N	111.148	0.485	0	50	ACAA	in-vitro
O=C(O)COCC(F)(F)C(F)F	2566531	LGOWEDZMVMBETP-UHFFFAOYSA-N	190.092	0.988	0	50	ACAA	in-vitro
COC(=O)C1CCC(CO)CC1	2579683	KOGYKIDJFOMAOF-UHFFFAOYSA-N	172.224	0.958	0	50	ACAA	
CC[C@H](C)[C@H](N)C(=O)O	3581355	AGPKZVBTJJNPAG-WHFBIAKZSA-N	131.175	0.444	0	50	ACAA	endogenous,fda
Cn1cnc(C=O)c1	3880797	CQZXDIHVSPZIGF-UHFFFAOYSA-N	110.116	0.233	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)[C@H](O)C[C@@H]1O	5276256	WGXSWJYIAWIGBQ-KVFPUHGPSA-N	144.214	0.774	0	50	ACAA	
O=C(O)[C@H](F)C(F)(F)C(=O)O	15442370	ONVXOMZCAAXUJR-SFOWXEAESA-N	172.058	0.129	0	50	ACAA	
Cc1noc(C2CNC2)n1	19686304	YJUTYBZBQLBFJO-UHFFFAOYSA-N	139.158	0.065	0	50	ACAA	in-vitro
OCc1ccno1	26547716	QOOSRUMHBCVQFK-UHFFFAOYSA-N	99.089	0.167	0	50	ACAA	
Nc1ccc(CC(=O)O)cn1	26895496	CKUZZJJDLFBRDE-UHFFFAOYSA-N	152.153	0.291	0	50	ACAA	in-vitro
Cc1cccn2c(CN)nnc12	36240477	TVBFJKJFGWEWNN-UHFFFAOYSA-N	162.196	0.496	0	50	ACAA	in-vitro
COc1ccnc(CN)c1	39050929	SGKAHGGNLZRWQM-UHFFFAOYSA-N	138.170	0.549	0	50	ACAA	in-vitro
C[C@@H](CC(C)(C)N)C(=O)O	40544553	RRXVTIKNINFEFS-YFKPBYRVSA-N	145.202	0.835	0	50	ACAA	in-vitro
CCOC(=O)/C=C\C(=O)OCC	100004207	IEPRKVQEAMIZSS-WAYWQWQTSA-N	172.180	0.669	0	50	ACAA	endogenous,in-man
COC(=O)c1ccnnc1OC	116285983	OXGCYEWDLOOJHQ-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	
O=C(O)[C@@H]1OC[C@@H]2COCC[C@@H]21	225503811	CXVDZTINHSQBKZ-LYFYHCNISA-N	172.180	0.123	0	50	ACAA	in-vitro
FC(F)[C@H]1CCNCCO1	258417717	BPFDCJUMTPFAQM-RXMQYKEDSA-N	151.156	0.630	0	50	ACAA	in-vitro
C=CC(=O)N[C@H]1CCc2c[nH]nc2C1	521396809	BSISUUCIAOOGQX-QMMMGPOBSA-N	191.234	0.569	0	50	ACAA	
COC[C@@H]1CCCN1	32342	CHPRFKYDQRKRRK-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
CC(=O)N[C@@H](C(=O)O)c1ccccc1	135398	VKDFZMMOLPIWQQ-SECBINFHSA-N	193.202	0.948	0	50	ACAA	in-vitro
Nc1nc(Cl)c(N)c(Cl)n1	1720808	ZXWGHENZKVQKPX-UHFFFAOYSA-N	179.010	0.948	0	50	ACAA	
CCOC(=O)[C@@H]1CCCN(C(C)=O)C1	2042066	QPSYWOLGKVKKHD-SECBINFHSA-N	199.250	0.808	0	50	ACAA	
O=Cc1ccc(S(=O)(=O)O)o1	2140936	URIMPWMBVPNFDM-UHFFFAOYSA-N	176.149	0.339	0	50	ACAA	in-vitro
C[C@H]1CCN[C@@H]1C(=O)O	4262199	CNPSFBUUYIVHAP-WHFBIAKZSA-N	129.159	0.069	0	50	ACAA	in-vitro
Cc1nc(N)nc(C)c1CCC(=O)O	4384723	PKIJNCTUEICAOQ-UHFFFAOYSA-N	195.222	0.693	0	50	ACAA	in-vitro
O=C1C=CCCO1	4521393	QBDAFARLDLCWAT-UHFFFAOYSA-N	98.101	0.490	0	50	ACAA	in-vitro
Cc1cc(N)c(O)c(C)n1	4948796	NWFOHXHLWSMYML-UHFFFAOYSA-N	138.170	0.986	0	50	ACAA	
Cc1n[nH]cnc1=S	5378050	WZZUAQNAZPEEII-UHFFFAOYSA-N	127.172	0.843	0	50	ACAA	
Clc1nc[nH]n1	5380440	QGOUKZPSCTVYLX-UHFFFAOYSA-N	103.512	0.458	0	50	ACAA	in-vitro
OC1CCN(CCF)CC1	5847412	YUPRNALANWTJTB-UHFFFAOYSA-N	147.193	0.413	0	50	ACAA	in-vitro
CCOC(=O)CC(=O)[C@H]1CCOC1	8700378	ZBXPERMBEFSQSO-ZETCQYMHSA-N	186.207	0.545	0	50	ACAA	in-vitro
NNc1nncc2ccccc12	12360535	RPTUSVTUFVMDQK-UHFFFAOYSA-N	160.180	0.915	0	50	ACAA	fda
O=C1CNC(=O)c2ccccc21	17286801	WRRHHSIPJQOVJM-UHFFFAOYSA-N	161.160	0.613	0	50	ACAA	
Nn1c(=S)[nH]c2ccccc2c1=O	18244317	FRPVOZIFQMSLTJ-UHFFFAOYSA-N	193.231	0.773	0	50	ACAA	
COCCOCCC(=O)O	19479528	KWMXBFIAGYXCCC-UHFFFAOYSA-N	148.158	0.124	0	50	ACAA	in-vitro
COc1cc(C(N)=S)ccn1	19488156	KUMPRKLCQYVSEP-UHFFFAOYSA-N	168.221	0.724	0	50	ACAA	in-vitro
Nc1ncccc1CO	19735472	FEIACFYXEWBKHU-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
Cc1ccc(NN)cn1	21298527	XWKGPVBYRBTGRC-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	
CN(C)CCNC[C@@H]1CCCO1	22930441	DZWHKPBYGVOUGS-VIFPVBQESA-N	172.272	0.317	0	50	ACAA	
CCOC(=O)C(=O)c1ccccn1	34060863	RQDSWUCVBZVOSH-UHFFFAOYSA-N	179.175	0.827	0	50	ACAA	in-vitro
COC(=O)C[C@@H](N)C(C)(C)C	44139043	UKOFUFBBXOWCNO-ZCFIWIBFSA-N	159.229	0.923	0	50	ACAA	in-vitro
CC1(C)CCC[C@]1(O)CN	86866847	YIFCNTAAVCXKBG-QMMMGPOBSA-N	143.230	0.886	0	50	ACAA	
CC1(O)CC2(CCNCC2)C1	95698529	LSUSLIXZJPDIMA-UHFFFAOYSA-N	155.241	0.901	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@]12CNC[C@@H]1C2	100050544	IJHTZGBRXSYOMG-OIBJUYFYSA-N	198.266	0.873	0	50	ACAA	in-vitro
CC(=O)N1C[C@@H]2CC[C@H](C1)NC2	143667172	LWWUNVPZPNGRGK-RKDXNWHRSA-N	168.240	0.217	0	50	ACAA	
FC(F)Cn1nnnc1S	147936182	CNIPEIHMWIXHCX-UHFFFAOYSA-N	166.156	0.227	0	50	ACAA	
COC(=O)c1ccnc2c1CNC2	259810488	LFKNGMCCGSYUJL-UHFFFAOYSA-N	178.191	0.471	0	50	ACAA	
CC(=O)C12CC(O)(C1)C2	575631075	QUIIAKFWEGCIQS-UHFFFAOYSA-N	126.155	0.490	0	50	ACAA	
CCC(CC)[C@@H](N)[C@]1(O)CCOC1	958528109	JRRXOXKPDHEZMQ-ZJUUUORDSA-N	187.283	0.901	0	50	ACAA	
O=C(O)[C@@]1(CC2CC2)CNCC[C@@H]1O	1857684885	IXBDTRWKTHVRGR-WPRPVWTQSA-N	199.250	0.212	0	50	ACAA	
C[C@](O)(CO)c1ccccc1	407017	LNCZPZFNQQFXPT-VIFPVBQESA-N	152.193	0.886	0	50	ACAA	in-vitro
CCOC(CC(=O)O)OCC	1695036	AKTDHHFJFNIILG-UHFFFAOYSA-N	162.185	0.860	0	50	ACAA	in-vitro
O=S(=O)(O)Cc1ccccc1O	1725406	DHKIVCMLYUCALN-UHFFFAOYSA-N	188.204	0.780	0	50	ACAA	
COC(=O)c1ccc2c(c1)NC(=O)C2	2384046	YFTGUNWFFVDLNM-UHFFFAOYSA-N	191.186	0.968	0	50	ACAA	
O=C(O)c1ccc(CCO)cc1	2390750	FUWHCTSQIAULAK-UHFFFAOYSA-N	166.176	0.920	0	50	ACAA	in-vitro
CNCCc1c[nH]cn1	2559937	PHSPJQZRQAJPPF-UHFFFAOYSA-N	125.175	0.172	0	50	ACAA	in-vivo
O=S1(=O)CCCC1	3860777	HXJUTPCZVOIRIF-UHFFFAOYSA-N	120.173	0.195	0	50	ACAA	in-vitro
CCc1nnc(N)s1	17744087	QXTRPGAMVIONMK-UHFFFAOYSA-N	129.188	0.683	0	50	ACAA	in-vitro
OCCc1cc([C@H]2CCCCN2)n[nH]1	19686254	OOASKDDSXRVAAN-SECBINFHSA-N	195.266	0.759	0	50	ACAA	
S=C(S)[C@H]1CCCN1	25539400	NOQMBGVHFWMDIE-SCSAIBSYSA-N	147.268	0.996	0	50	ACAA	
Cn1cnc2cc(O)cnc21	35270614	DBOOZEZYJOGVFG-UHFFFAOYSA-N	149.153	0.674	0	50	ACAA	in-vitro
COc1ccoc1C(=O)O	43214692	WQGPESYUOIZORR-UHFFFAOYSA-N	142.110	0.986	0	50	ACAA	
COC(=O)c1cc(N)c2nccn2c1	44136799	QVFPAYNERCLUMF-UHFFFAOYSA-N	191.190	0.703	0	50	ACAA	
CC(C)[C@H](N)c1nnc(N)s1	49584940	HXROHLJMXPFMES-BYPYZUCNSA-N	172.257	0.776	0	50	ACAA	in-vitro
O=S1(=O)NCCCc2ccccc21	199911426	HOXWQVSIFXQYRS-UHFFFAOYSA-N	197.259	0.911	0	50	ACAA	
N[C@H]1COc2c(O)cccc2C1	225061972	VPECWJIAFIJTSA-SSDOTTSWSA-N	165.192	0.654	0	50	ACAA	
NC1(CO)CC2(CCOCC2)C1	259819432	TZBDHWJHLSDMAE-UHFFFAOYSA-N	171.240	0.267	0	50	ACAA	
COC1CC2(CC(N)C2)C1	606301502	ZRWHDGCLKCQSAD-UHFFFAOYSA-N	141.214	0.903	0	50	ACAA	
Nc1nc2c(s1)CCC2=O	1535538977	VPTJZJAOMUHOOL-UHFFFAOYSA-N	154.194	0.854	0	50	ACAA	
CCOC(=O)c1cncn1COC	1772575839	QCNSFDRCTNRIGU-UHFFFAOYSA-N	184.195	0.664	0	50	ACAA	
CN1CCCN=C1[C@@H]1CCCO1	1857783715	VDBVPOQAUMQQDR-QMMMGPOBSA-N	168.240	0.899	0	50	ACAA	
O=C(O)COc1ccc(O)cc1	396107	PKGWLCZTTHWKIZ-UHFFFAOYSA-N	168.148	0.856	0	50	ACAA	in-vivo
Cc1cccc(C(N)=O)c1N	2522931	FEBQTMQGJXZYKX-UHFFFAOYSA-N	150.181	0.676	0	50	ACAA	in-vitro
Cc1cnn(C[C@H](C)N)c1	2537937	PTVGQYPGYSFDRA-ZETCQYMHSA-N	139.202	0.539	0	50	ACAA	in-vitro
Nc1cc2c(cc1N)OCO2	4517361	SNHKEQOYVVRBQO-UHFFFAOYSA-N	152.153	0.580	0	50	ACAA	in-vitro
COC(=O)C1CCN(C(C)=O)CC1	5495314	XCGYEEUWADWLCT-UHFFFAOYSA-N	185.223	0.418	0	50	ACAA	
C1CN[C@H]([C@@H]2CCCNC2)C1	5849384	QLTZNGNUWYPOSS-BDAKNGLRSA-N	154.257	0.738	0	50	ACAA	
Cc1cccc2c(=O)[nH]c(=O)[nH]c12	12341499	WFDHXKXFTSQIMG-UHFFFAOYSA-N	176.175	0.525	0	50	ACAA	in-vitro
C[C@@H]1CCCCN1C1CNC1	23094051	NIIXLZXTTXFBNJ-MRVPVSSYSA-N	154.257	0.833	0	50	ACAA	in-vitro
NC(=S)c1nccs1	26896223	XDORZTKINJTHOT-UHFFFAOYSA-N	144.224	0.777	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCCN1C	35572025	YZEGGKQFWJCIQG-ZETCQYMHSA-N	157.213	0.644	0	50	ACAA	
CN1CCc2ncc(N)cc2C1	36404225	YWVJXRLEURDFAJ-UHFFFAOYSA-N	163.224	0.652	0	50	ACAA	in-vitro
NCCCCCCN1C(=O)C=CC1=O	44563768	HNWOYAYJUYWRGD-UHFFFAOYSA-N	196.250	0.431	0	50	ACAA	in-vitro
COC1(CN)CCCC1	50482359	VVTJJJIVABEZIO-UHFFFAOYSA-N	129.203	0.904	0	50	ACAA	
CC(C)C(=O)n1oc(N)cc1=O	96223491	VNBQZSSRBPRYLT-UHFFFAOYSA-N	170.168	0.320	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(Cl)C[C@H]1C(=O)O	220405269	NVMKAMNKYMSYIQ-FFWSUHOLSA-N	192.598	0.632	0	50	ACAA	
COC(=O)c1cc(C)c(O)cn1	238350343	LQCWFFUPRGYCEO-UHFFFAOYSA-N	167.164	0.882	0	50	ACAA	
CN1CC[C@@H]2CNC[C@H]2C1	238850431	BNLKJYVQFIOOTE-SFYZADRCSA-N	140.230	0.158	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCC2(CCOCC2)O1	306416987	XMYJGRGWSMXDNH-ZETCQYMHSA-N	186.207	0.799	0	50	ACAA	
COC(=O)[C@H]1C[C@@H]2CC[C@H](C1)[C@H]2N	1857787055	AYRBVXYXUNAMFT-WKALFLHCSA-N	183.251	0.923	0	50	ACAA	
Nc1cccc(CC(=O)O)c1	154768	XUSKZLBLGHBCLD-UHFFFAOYSA-N	151.165	0.896	0	50	ACAA	in-vitro
Cc1snnc1C(=O)O	1416854	ZLJIFINJKVSIRN-UHFFFAOYSA-N	144.155	0.545	0	50	ACAA	in-vitro
N=C(N)NCCc1ccccc1	1652058	GWKLNCUXOUHWLL-UHFFFAOYSA-N	163.224	0.712	0	50	ACAA	
Cc1cocn1	1845812	PUMREIFKTMLCAF-UHFFFAOYSA-N	83.090	0.983	0	50	ACAA	
CCOc1c(OCC)c(=O)c1=O	2140852	DFSFLZCLKYZYRD-UHFFFAOYSA-N	170.164	0.080	0	50	ACAA	in-vitro
N=C1CCCCN1	2141055	DHGUMNJVFYRSIG-UHFFFAOYSA-N	98.149	0.737	0	50	ACAA	in-vivo
Cc1cc(C=O)on1	12370185	GEWPFPUABRRBPS-UHFFFAOYSA-N	111.100	0.796	0	50	ACAA	in-vitro
COC(=O)c1ccnc(N)c1	19015190	SVWWNEYBEFASMP-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	in-vitro
Nc1ncnc2[nH]cc(C(=O)O)c12	35269952	RZJHZSFLBFVOKR-UHFFFAOYSA-N	178.151	0.238	0	50	ACAA	
CCOC(=N)[C@@H](C)O	39068030	YYXHWFLUIMPBFT-SCSAIBSYSA-N	117.148	0.381	0	50	ACAA	
C[C@@H]1CN(C2CNC2)C[C@@H](C)O1	54931379	VZBSAVYBLCLTAS-HTQZYQBOSA-N	170.256	0.067	0	50	ACAA	in-vitro
CCC1(C(=O)OC)CCNCC1	59270614	VUYOLFCBKTYCAL-UHFFFAOYSA-N	171.240	0.939	0	50	ACAA	in-vitro
CCNCCNC(=O)C(F)(F)F	62810286	SNHHYXGDXGMSFU-UHFFFAOYSA-N	184.161	0.274	0	50	ACAA	
CCOC(=O)CS(=O)(=O)C1CC1	71792198	YJVKOQHVBGXGFF-UHFFFAOYSA-N	192.236	0.127	0	50	ACAA	in-vitro
OCc1ncc(C(F)(F)F)[nH]1	110916220	AMPYMDSSNARDGB-UHFFFAOYSA-N	166.102	0.921	0	50	ACAA	
COC(=O)c1cc(CO)cc(CO)c1	149751082	PDCYWPCWFFWHPP-UHFFFAOYSA-N	196.202	0.458	0	50	ACAA	
Nc1cn(CC(F)F)nc1C(=O)O	223249372	HAWPABMOIQFEAA-UHFFFAOYSA-N	191.137	0.429	0	50	ACAA	
C[C@H](N)c1cnccc1O	238435951	PWSOEXSYYBHOQX-YFKPBYRVSA-N	138.170	0.807	0	50	ACAA	
Cc1nc2n(n1)CCN[C@H]2C	261508686	VWMGJDWXLPZZTK-YFKPBYRVSA-N	152.201	0.251	0	50	ACAA	
CCCN1CC(=O)CC(=O)C1	725244109	OAAOEHUTFCOBFP-UHFFFAOYSA-N	155.197	0.240	0	50	ACAA	
CN[C@@H]1C[C@@H]2CC(=O)N(C)C[C@@H]2C1	1800413820	IXDQINDYBPGONI-HRDYMLBCSA-N	182.267	0.463	0	50	ACAA	
O=C1CCC[C@H]([C@@H](O)C(F)(F)F)N1	1857784139	DSRRFJNKYOXHPL-INEUFUBQSA-N	197.156	0.578	0	50	ACAA	
O=C1NC2(CCC2)[C@H]1C1(O)CCC1	2325904031	HNXRNJNTHKBPLT-ZETCQYMHSA-N	181.235	0.570	0	50	ACAA	
COc1ccc(N)cc1N	406912	BAHPQISAXRFLCL-UHFFFAOYSA-N	138.170	0.860	0	50	ACAA	in-vitro
CCC(=O)N(C)C	407117	MBHINSULENHCMF-UHFFFAOYSA-N	101.149	0.485	0	50	ACAA	in-vitro
COC(=O)c1ccc(CO)cc1	409210	VBWFYEFYHJRJER-UHFFFAOYSA-N	166.176	0.966	0	50	ACAA	biogenic,in-vitro
CC(C)NC(=O)C(=O)NC(C)C	1688927	RZTXNSJRJVCZEM-UHFFFAOYSA-N	172.228	0.036	0	50	ACAA	
Cn1nccc1C=O	2559423	RAJRANFZSWDUJZ-UHFFFAOYSA-N	110.116	0.233	0	50	ACAA	in-vitro
Cc1ccc(O)c(C(N)=O)c1	2566111	YNAXKCRTFJQYDT-UHFFFAOYSA-N	151.165	0.800	0	50	ACAA	in-vitro
C=CNC(C)=O	2572120	RQAKESSLMFZVMC-UHFFFAOYSA-N	85.106	0.266	0	50	ACAA	in-vitro
N[C@@]1(C(=O)O)CCc2ccccc2C1	4262273	CDULPPOISZOUTK-NSHDSACASA-N	191.230	0.957	0	50	ACAA	in-vivo
NCCN1C(=O)c2ccccc2C1=O	5648205	FISUQCYYLJGIIU-UHFFFAOYSA-N	190.202	0.241	0	50	ACAA	in-vitro
O=C(O)CCCN1CCCCC1=O	19089989	ZFABTULRPMUZDB-UHFFFAOYSA-N	185.223	0.864	0	50	ACAA	in-vitro
N[C@@H]1CCCN(C(=O)C2CC2)C1	20160234	WLLZJPLISPRNPJ-MRVPVSSYSA-N	168.240	0.346	0	50	ACAA	in-vitro
CNCc1ccon1	20417852	JSJAXEJEZXYKLY-UHFFFAOYSA-N	112.132	0.394	0	50	ACAA	in-vitro
O=C(O)[C@H]1Oc2ccccc2NC1=O	32008632	WNFLNPVDIMTEKM-ZETCQYMHSA-N	193.158	0.471	0	50	ACAA	in-vitro
NNc1ccc(C(N)=O)cc1	35668689	URSUOMZVWOFEST-UHFFFAOYSA-N	151.169	0.071	0	50	ACAA	in-vitro
Cc1c[nH]cc(C=O)c1=O	39419352	BSIOBECOZFDFHZ-UHFFFAOYSA-N	137.138	0.496	0	50	ACAA	in-vitro
CCCN1CC(O)C1	70839674	UELHSANKOLQHTB-UHFFFAOYSA-N	115.176	0.073	0	50	ACAA	in-vitro
Nc1ncnc(C(=O)O)c1Cl	72482132	XIEDAMQXYCHOHG-UHFFFAOYSA-N	173.559	0.410	0	50	ACAA	
Nc1c[nH]c(=O)c(C(F)(F)F)c1	91302499	BPJZAXHGXOGOGS-UHFFFAOYSA-N	178.113	0.976	0	50	ACAA	in-vitro
OCCN1CCCCO1	91305872	AWYXUHJNHSZMEZ-UHFFFAOYSA-N	131.175	0.006	0	50	ACAA	in-vitro
CCOC(=O)[C@@]1(F)C[C@@H]1C(=O)O	98044436	FWTIOEBBWWWCKT-CLZZGJSISA-N	176.143	0.362	0	50	ACAA	in-vitro
C[C@]1(O)C[C@@H](CN)C1	103541238	ZKOTWCOHRWHNHA-OLQVQODUSA-N	115.176	0.106	0	50	ACAA	
Cc1cnc(-c2cnn(C)c2N)o1	170618869	FRWHYWKWQYLSLN-UHFFFAOYSA-N	178.195	0.966	0	50	ACAA	in-vitro
CC1(C)CC(=O)CNC1=O	201077971	UWHREJZRZKMNDT-UHFFFAOYSA-N	141.170	0.102	0	50	ACAA	in-vitro
C1=CCC2(C1)CNC2	237993212	BFMYMAQNEGMNSG-UHFFFAOYSA-N	109.172	0.926	0	50	ACAA	
COC(=O)/C=C(\C)c1cnn(C)c1	252485495	GWRFPWBJPIIFSA-QPJJXVBHSA-N	180.207	0.996	0	50	ACAA	
COC(=O)[C@@H]1CC2(CCC2)CN1	256049799	BLYMNLNQKSVGCK-ZETCQYMHSA-N	169.224	0.692	0	50	ACAA	
O=C(O)Cn1cc(C2CCC2)nn1	259633344	GCYLMSYOZLELDR-UHFFFAOYSA-N	181.195	0.630	0	50	ACAA	
C[C@@H](C(N)=O)N1CCC=C(F)C1	307308302	AAAQHBWKQNRSJZ-LURJTMIESA-N	172.203	0.419	0	50	ACAA	
Cn1cc(O[C@@H]2CCC[C@@H]2N)cn1	675050850	UKXKQMCMINCHBW-DTWKUNHWSA-N	181.239	0.679	0	50	ACAA	
O=C(O)c1cc(O)ccc1O	1507	WXTMDXOMEHJXQO-UHFFFAOYSA-N	154.121	0.796	0	50	ACAA	endogenous,in-man
CN(N)C(=N)c1ccccc1	390948	IGBMRYVVCKKFJM-UHFFFAOYSA-N	149.197	0.817	0	50	ACAA	
CC(=O)O[C@@H](C)CN(C)C	393637	UNAHOIFQEOHOMU-LURJTMIESA-N	145.202	0.500	0	50	ACAA	in-vitro
O=C(O)/C=C/Br	1730113	POAWTYXNXPEWCO-OWOJBTEDSA-N	150.959	0.980	0	50	ACAA	in-vitro
CCCC[C@@H](N)C(=O)O	2034415	LRQKBLKVPFOOQJ-RXMQYKEDSA-N	131.175	0.589	0	50	ACAA	in-vivo
CC[C@H](C)N1C[C@H](C(=O)O)CC1=O	4235136	HHAITVSZLBIGMQ-NKWVEPMBSA-N	185.223	0.718	0	50	ACAA	in-vitro
CC(=O)CN(CC(C)=O)N=O	5196582	AKRYBBWYDSDZHG-UHFFFAOYSA-N	158.157	0.148	0	50	ACAA	in-vitro
O=C(O)CCC(F)(F)C(=O)O	17550753	PIVAHSCRTJPWJU-UHFFFAOYSA-N	168.095	0.571	0	50	ACAA	in-vitro
CC(=O)Cn1ccnc1	19092247	FFNGQLCLQRIGDW-UHFFFAOYSA-N	124.143	0.472	0	50	ACAA	
CC(C)NCc1cnn(C)c1	19093477	NCQZOTZKSQUJRS-UHFFFAOYSA-N	153.229	0.918	0	50	ACAA	in-vitro
COC(=O)CCN1CCCCC1=O	20431367	VTIZTXIWCPAGNL-UHFFFAOYSA-N	185.223	0.562	0	50	ACAA	
CN1C[C@H]2NCCC[C@@H]2C1	22015851	ACSQOHDWJKTBRH-HTQZYQBOSA-N	140.230	0.300	0	50	ACAA	
C1CC[C@H]2CNCCN2CC1	22467704	ZKGVJAGQEZBTMV-VIFPVBQESA-N	154.257	0.834	0	50	ACAA	
CN1CCNCC1(C)C	23094206	RFAPOGMFZTYBEW-UHFFFAOYSA-N	128.219	0.300	0	50	ACAA	in-vitro
C[C@@H](Cc1ncccn1)C(=O)O	26895788	MUBSMKHUHLQYNZ-LURJTMIESA-N	166.180	0.740	0	50	ACAA	in-vitro
COCCCO[C@@H]1CCCNC1	37753944	QLSALHVHSLZROW-SECBINFHSA-N	173.256	0.792	0	50	ACAA	
CCOC(=O)[C@H]1NC1(C)C	39087472	FWOMVJBVDXIMDQ-RXMQYKEDSA-N	143.186	0.300	0	50	ACAA	in-vitro
C[C@@H](O)c1ccnc(N)c1	39325625	GCMMYIYEKSCNRT-RXMQYKEDSA-N	138.170	0.717	0	50	ACAA	in-vitro
O=S1(=O)C[C@H]2C=CCCN1C2	43199310	BYNLOQZZHWLICS-ZETCQYMHSA-N	173.237	0.208	0	50	ACAA	
c1cnn(C[C@H]2CCCNC2)c1	43472072	QLVBYKCAAHNALM-VIFPVBQESA-N	165.240	0.883	0	50	ACAA	
C[C@H](N)[C@H]1CCCNC1	82645588	KVDCUZAVCKTODV-BQBZGAKWSA-N	128.219	0.333	0	50	ACAA	
NCc1cc(Cl)c[nH]c1=O	83339691	DLXRPFXKWWTZRT-UHFFFAOYSA-N	158.588	0.487	0	50	ACAA	
NCC1CC2(C1)OCCO2	95743108	LMLIBJBAFGAYBP-UHFFFAOYSA-N	143.186	0.098	0	50	ACAA	in-vitro
OC[C@@H]1C[C@H]1F	140496955	ZRQVQDAWPHHSMU-IUYQGCFVSA-N	90.097	0.337	0	50	ACAA	
COC(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	215490710	OWASQPWJUSXWDO-CRCLSJGQSA-N	197.156	0.842	0	50	ACAA	
COC(=O)[C@H]1CCC1(OC)OC	238322367	QJUKDAABUDTITN-ZCFIWIBFSA-N	174.196	0.559	0	50	ACAA	
COC(=O)[C@H](N)[C@@H]1C[C@H]2CC[C@H]1C2	250370348	OFARDRBSTJBULS-RBXMUDONSA-N	183.251	0.923	0	50	ACAA	
C[C@@H]1CN[C@H](C(=O)O)[C@@H](C)C1	306950855	CZAMZRBOJUAGTO-ACZMJKKPSA-N	157.213	0.705	0	50	ACAA	
O=C1CCN(C(=O)C2CCC2)N1	675070048	OZZGPOOHXWZXQG-UHFFFAOYSA-N	168.196	0.050	0	50	ACAA	
CC(C)(C)C[C@@H](N)C1(O)COC1	958527748	GHDSJUXCGKAGNJ-SSDOTTSWSA-N	173.256	0.511	0	50	ACAA	
N[C@H](C1CC1)[C@@]1(O)CCCSC1	958528296	LXOWMFVKTZFXEH-RKDXNWHRSA-N	187.308	0.982	0	50	ACAA	
O=C(O)C1[C@@H]2C[C@@H]2[C@H]2C[C@@H]12	1857778424	IIPVWAVONZUJBK-KVTDHHQDSA-N	138.166	0.973	0	50	ACAA	
CN(CCC(N)=O)Cc1ccccc1	227114	VDDAYZYAPYSBSJ-UHFFFAOYSA-N	192.262	0.994	0	50	ACAA	
O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	389832	XBZSBBLNHFMTEB-PHDIDXHHSA-N	172.180	0.962	0	50	ACAA	in-vitro
OCc1cc(CO)cc(CO)c1	2573141	SQAMZFDWYRVIMG-UHFFFAOYSA-N	168.192	0.164	0	50	ACAA	in-vitro
COC(=O)c1ccncc1C(=O)OC	4824355	AUQUSBAFIHOGHK-UHFFFAOYSA-N	195.174	0.655	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CSC(=S)N1	5157188	SQUOCHQOQMZGQP-REOHCLBHSA-N	163.223	0.061	0	50	ACAA	endogenous,in-man
CN(C)C	8216125	GETQZCLCWQTVFV-UHFFFAOYSA-N	59.112	0.178	0	50	ACAA	endogenous,in-man
COc1ccc(CN)cn1	9596244	AUOIYQDHPOAYQZ-UHFFFAOYSA-N	138.170	0.549	0	50	ACAA	in-vitro
NC(=O)c1ccc(Cl)cn1	14982479	ZBPYOEMMLMVVQT-UHFFFAOYSA-N	156.572	0.834	0	50	ACAA	in-vitro
CCN1CCC(NC(=O)OC)CC1	16580732	RBSMVAVXCLLIME-UHFFFAOYSA-N	186.255	0.827	0	50	ACAA	
Nc1nc(-c2cnccn2)ns1	29406237	MNWYXJXDGKCBFV-UHFFFAOYSA-N	179.208	0.577	0	50	ACAA	in-vitro
COC(=O)C[C@@H](O)c1cccc(O)c1	32148458	RJGKHTZHLGBJHK-SECBINFHSA-N	196.202	0.989	0	50	ACAA	
OCCCC1OCCO1	38642593	UKTATNSTZBXLDE-UHFFFAOYSA-N	132.159	0.132	0	50	ACAA	in-vitro
CC[C@]1(C(=O)OC)CCCN1	67425290	KIGCOSULHHKUKM-MRVPVSSYSA-N	157.213	0.692	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](OC(C)=O)C(C)=O	100757351	KCLNHRSLECZYEW-ZETCQYMHSA-N	188.179	0.070	0	50	ACAA	in-vitro
CCN1CCn2c(C)nnc2C1=O	201590694	KEPRCQOOCPOSBT-UHFFFAOYSA-N	180.211	0.062	0	50	ACAA	
O=C1NCC[C@H]2CC[C@H]12	211623936	BAWHGVUOCKUZMB-RITPCOANSA-N	125.171	0.533	0	50	ACAA	
OCC1(CO)CC2(CCC2)C1	238703962	OSYMHVMMKGVUHH-UHFFFAOYSA-N	156.225	0.922	0	50	ACAA	
CCOC(=O)[C@@]1(CN)C[C@@H]1C1CC1	238797758	ZMRAWICYJTYOHU-PSASIEDQSA-N	183.251	0.925	0	50	ACAA	
CO[C@@H]1CCNC1(C)C	259193538	IURQZZOCAYZUDX-ZCFIWIBFSA-N	129.203	0.773	0	50	ACAA	
CC1(C)O[C@H]2C=C[C@](C)(O)[C@H]2O1	725326539	WCAFIBRLBYCJKF-ZKWXMUAHSA-N	170.208	0.827	0	50	ACAA	
NS(=O)(=O)[C@@H]1C[C@H]2CCC[C@H]21	958531741	ZGVCMUNRQPINOG-FSDSQADBSA-N	175.253	0.464	0	50	ACAA	
CCOC(=O)[C@@H]1C[C@H]1C(=O)OCC	388364	SXLDHZFJMXLFJU-RNFRBKRXSA-N	186.207	0.749	0	50	ACAA	
Nc1cc(N)c(N)cc1N	391939	ANUAIBBBDSEVKN-UHFFFAOYSA-N	138.174	0.015	0	50	ACAA	in-vitro
CC(C)NO	1677558	ODHYIQOBTIWVRZ-UHFFFAOYSA-N	75.111	0.374	0	50	ACAA	in-vitro
CCOC(=O)c1cocn1	2527148	UBESIXFCSFYQNK-UHFFFAOYSA-N	141.126	0.851	0	50	ACAA	in-vitro
O=C(O)C(=O)N1CCCCC1	4294472	MGUUGECHSXIHBV-UHFFFAOYSA-N	157.169	0.084	0	50	ACAA	in-vitro
O=C(O)c1ccc2[nH]c(CO)nc2c1	5687382	LIBZUTVUUNNXNP-UHFFFAOYSA-N	192.174	0.753	0	50	ACAA	in-vitro
CC(C)c1nc(O)cc(=O)[nH]1	5727546	DOZKGELCYBIBBZ-UHFFFAOYSA-N	154.169	0.599	0	50	ACAA	in-vitro
O=C1OC[C@H](F)O1	8698355	SBLRHMKNNHXPHG-UWTATZPHSA-N	106.052	0.449	0	50	ACAA	in-vitro
CCN1C[C@H](CNC)CC1=O	19088186	ULMIVQRUJOTETO-ZETCQYMHSA-N	156.229	0.074	0	50	ACAA	in-vitro
CC[C@H](N)CC(=O)OC	34353517	STSLIPZQSYMYNW-YFKPBYRVSA-N	131.175	0.287	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(N)C1	38285577	RYGHDJBBUKJALE-XVKPBYJWSA-N	198.266	0.955	0	50	ACAA	in-vitro
CO[C@H](Cc1ccccc1)C(N)=O	141885040	KDGZAGKHHIMYJI-SECBINFHSA-N	179.219	0.729	0	50	ACAA	
CC(C)C[C@@H](C)NC(=O)C(=O)O	170596125	XQUVLZLTZPFJMB-ZCFIWIBFSA-N	173.212	0.622	0	50	ACAA	
C[C@]1(O)[C@@H]2[C@H]3[C@H]4[C@H]1[C@H]1[C@H]([C@@H]3[C@@H]21)[C@@]4(C)O	248009181	IJZYUZHMQPAATI-COZRNNPFSA-N	192.258	0.486	0	50	ACAA	
Cn1nc(O)c(N)c1C(F)(F)F	950756061	IAHNAIRIYNATSB-UHFFFAOYSA-N	181.117	0.727	0	50	ACAA	
N[C@H](C1CCCCCC1)C1(O)CNC1	958527493	ALIWNPAAYXXXDP-SNVBAGLBSA-N	198.310	0.618	0	50	ACAA	
Cc1cc(C[C@@H]2CNC[C@H]2O)on1	1800412433	ZLTDFCTXKDMULO-VXNVDRBHSA-N	182.223	0.106	0	50	ACAA	
C[C@@H]1CNCC[S@@]1(=N)=O	1857783953	UXIRIWOEIZOFRL-MLUIRONXSA-N	148.231	0.025	0	50	ACAA	
NC(=O)c1ccccc1C(=O)O	404206	CYMRPDYINXWJFU-UHFFFAOYSA-N	165.148	0.484	0	50	ACAA	in-vitro
CS(=O)(=O)N1CCCCC1	1504928	JJWOMLRJNXMLSO-UHFFFAOYSA-N	163.242	0.432	0	50	ACAA	
C[C@@H](O)C(F)(F)F	1666908	GILIYJDBJZWGBG-UWTATZPHSA-N	114.066	0.930	0	50	ACAA	in-vitro
O=C(O)C[C@H]1CCCN1	2387350	ADSALMJPJUKESW-RXMQYKEDSA-N	129.159	0.213	0	50	ACAA	endogenous,in-man
Nc1cccc2ncc(C=O)n12	5012264	DBLBOJCLFBZXDP-UHFFFAOYSA-N	161.164	0.729	0	50	ACAA	
COC[C@@H](O)CN1CCCCC1	5669863	RCEDQBMKRMXSDJ-VIFPVBQESA-N	173.256	0.480	0	50	ACAA	
Nc1ncco1	12336599	ACTKAGSPIFDCMF-UHFFFAOYSA-N	84.078	0.257	0	50	ACAA	in-vitro
CCN1C[C@H](C(=O)OC)CC1=O	12404682	YGAROMNNYOLXKI-ZCFIWIBFSA-N	171.196	0.028	0	50	ACAA	
CC(C)C(=O)N1CCC(=O)CC1	19091389	UMFKXYVZVAPTMI-UHFFFAOYSA-N	169.224	0.834	0	50	ACAA	in-vitro
Cc1nc([C@@H]2CCNC2)cc(=O)[nH]1	19285287	SGMNPZXHXHPCJA-SSDOTTSWSA-N	179.223	0.155	0	50	ACAA	
CC[C@H](N)CN1CCOCC1	19735727	HJMLSYDTXOCXOO-QMMMGPOBSA-N	158.245	0.056	0	50	ACAA	in-vitro
Cc1ccc(N)c(=O)[nH]1	21985801	OPTKLLIHUWHIFL-UHFFFAOYSA-N	124.143	0.266	0	50	ACAA	in-vitro
O=C1C=CC(=O)N=N1	38604848	ISPBSPVVFOBQEQ-UHFFFAOYSA-N	110.072	0.062	0	50	ACAA	
CNc1nccc(OC)n1	39054512	OPBJFWASRUHSHW-UHFFFAOYSA-N	139.158	0.527	0	50	ACAA	in-vitro
CC(C)c1cc[nH]c(=O)n1	49584880	WIFRPAGGWKZFSR-UHFFFAOYSA-N	138.170	0.893	0	50	ACAA	in-vitro
N=C(N)c1ccc2cnccc2n1	67173614	BOJGHRQDEALHIT-UHFFFAOYSA-N	172.191	0.914	0	50	ACAA	in-vitro
O=c1cc[nH]n2cccc12	72194091	QGWOZLJTLRKDOF-UHFFFAOYSA-N	134.138	0.628	0	50	ACAA	in-vitro
CNC(=O)c1cnc(Cl)nc1	85220959	SSANBRZHHDSSSH-UHFFFAOYSA-N	171.587	0.490	0	50	ACAA	
Cc1cc(O)n(C)n1	100004082	RAECFQNUIFBPCT-UHFFFAOYSA-N	112.132	0.434	0	50	ACAA	in-vitro
OC1C[C@@H]2C[C@H]2C1	100037430	YKXMZSYOSBDLMM-WHFBIAKZSA-N	98.145	0.777	0	50	ACAA	
CCn1cc([S@@](=O)O)cn1	202255995	QZYWCRNSWGDDQH-UHFFFAOYSA-N	160.198	0.484	0	50	ACAA	
O=C1Nc2c(ccc(O)c2F)C1=O	238665708	NZWGSVLTJXVDDQ-UHFFFAOYSA-N	181.122	0.666	0	50	ACAA	
CC12C3[C@@H]4[C@@H]3[C@H]3C(O)[C@H]4[C@H]1[C@H]32	253596332	QCRQAKPKBQFYMW-CMQDZPJWSA-N	148.205	0.735	0	50	ACAA	
C[C@H](N)C1(C)COC1	258912372	VXNMAFYOYOFJFI-YFKPBYRVSA-N	115.176	0.370	0	50	ACAA	
CCn1c(N)nc2c1CCOC2	307347896	NKAUULAQILBCNQ-UHFFFAOYSA-N	167.212	0.558	0	50	ACAA	
NS(=O)(=O)[C@@H]1C[C@@H]2CCC[C@@H]21	958531743	ZGVCMUNRQPINOG-LYFYHCNISA-N	175.253	0.464	0	50	ACAA	
NC(=O)COc1ccc(C=O)cc1	54240	FLPJVCMIKUWSDR-UHFFFAOYSA-N	179.175	0.363	0	50	ACAA	in-vitro
Cc1nc2ccccc2c(=O)n1N	126191	IQOUPYQSZBDNAW-UHFFFAOYSA-N	175.191	0.419	0	50	ACAA	in-vitro
Cc1cc(N2C(=O)CCC2=O)n(C)n1	148551	IDWIRBFJDXUYGT-UHFFFAOYSA-N	193.206	0.382	0	50	ACAA	
CC(=O)C1CCN(C(C)=O)CC1	159712	VFZXZEJGLKOTBW-UHFFFAOYSA-N	169.224	0.834	0	50	ACAA	in-vitro
Cc1cccnc1N	402702	RGDQRXPEZUNWHX-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
NN1C(=O)C[C@@H](c2ccccc2)C1=O	3604947	QXKSJQUQZKEAAZ-QMMMGPOBSA-N	190.202	0.403	0	50	ACAA	
CCC(C(=O)OC)C(=O)OC	4521124	XGRMVENQJLQMLT-UHFFFAOYSA-N	160.169	0.359	0	50	ACAA	in-vitro
C[C@H](O)[C@@H]1CCCC[C@@H]1O	4578406	MVYIQVQYQBTWRR-FXQIFTODSA-N	144.214	0.918	0	50	ACAA	in-vitro
CNCC(=O)N1CCCCC1	4716574	PYBDYFQWBAYWHD-UHFFFAOYSA-N	156.229	0.218	0	50	ACAA	in-vitro
O=C(O)CC[C@H]1CCOC1=O	5134262	YUFJCZZAZUVXGI-YFKPBYRVSA-N	158.153	0.414	0	50	ACAA	in-vitro
CC(=O)Nc1cc[nH]n1	8733367	CSSKIQUMIWCMJR-UHFFFAOYSA-N	125.131	0.368	0	50	ACAA	
CCOC[C@@H]1CCCN1	12955265	FRXBWKFANYNBEO-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
O=P12CN3CN(CN(C3)C1)C2	19321835	BPHLLGJNQPYNDP-UHFFFAOYSA-N	173.156	0.041	0	50	ACAA	
Cc1c(C=O)ncn1C	20443707	XLDAGVUDVRGWKP-UHFFFAOYSA-N	124.143	0.541	0	50	ACAA	in-vitro
CC1CCN(CCN)CC1	32445543	BTEYOILJVIONOI-UHFFFAOYSA-N	142.246	0.677	0	50	ACAA	in-vitro
CSc1nc(O)c2c(n1)CCNC2	32919434	ZPJNCVRBWFZBFA-UHFFFAOYSA-N	197.263	0.550	0	50	ACAA	in-vitro
Cn1cnc2cc(C(=O)O)cnc21	35270608	GPELOYZLVAHJOP-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	in-vitro
CC(C)[C@@H]1COCCN1	40449034	ICNOQWMTDGMVGW-ZETCQYMHSA-N	129.203	0.631	0	50	ACAA	in-vitro
O=C(O)c1ccccc1-n1ccnn1	82880849	HBAONQJODJLDTG-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
CC1(C)O[C@H]2[C@@H](O)C=C[C@H]2O1	137058882	FXOFSGSXPYHEMV-XVMARJQXSA-N	156.181	0.437	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@@H]12	143614351	GXYVVNBJMUBALU-HSUXUTPPSA-N	97.161	0.744	0	50	ACAA	
CC[C@@H](O)CNC(=O)c1cccn1C	230021983	HCXLDNYITAZOJD-MRVPVSSYSA-N	196.250	0.526	0	50	ACAA	
O=C(O)[C@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23	239433959	YUOZAHBGIJALKD-VFUOTHLCSA-N	152.149	0.152	0	50	ACAA	
NC(=O)[C@@H]1C[C@@H]1C1CCOCC1	1775965335	YDUFQMRPLXYMCF-HTQZYQBOSA-N	169.224	0.534	0	50	ACAA	
C[C@]1(C(=O)O)CC=CCO1	1857783000	ICLROHWUMUYOIT-SSDOTTSWSA-N	142.154	0.806	0	50	ACAA	
O=C1Cc2c(O)cccc2N1	2384038	FTJQLPXJRKHATE-UHFFFAOYSA-N	149.149	0.887	0	50	ACAA	in-vitro
CN1CSC[C@H]1C(=O)O	5180965	HAWVIMZLOKHWMU-BYPYZUCNSA-N	147.199	0.076	0	50	ACAA	in-vitro
CC(C)Cn1cncc1CN	19090174	SNIUHBHPADLOGR-UHFFFAOYSA-N	153.229	0.998	0	50	ACAA	
C=C(Br)C(N)=O	34164341	CWJLXOUWYUQFHL-UHFFFAOYSA-N	149.975	0.380	0	50	ACAA	
NCCOc1ccncc1	38874888	YSUKTUWMBAKSSV-UHFFFAOYSA-N	138.170	0.419	0	50	ACAA	in-vitro
C[C@@]1(O)CC1(F)F	66323220	UOFSYGHRPVHLCK-GSVOUGTGSA-N	108.087	0.776	0	50	ACAA	in-vitro
C1C[C@@]2(CCOC2)N1	78715310	LZBXQNDOVHLCOH-LURJTMIESA-N	113.160	0.139	0	50	ACAA	
O=C(O)c1ccnn1C1CCNCC1	221419276	HISNMLMUFVTLDK-UHFFFAOYSA-N	195.222	0.506	0	50	ACAA	
O[C@H]1[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)[C@H]1O	230115416	AYFITXXXKCZALT-MPZDYKMXSA-N	152.193	0.160	0	50	ACAA	
O=C(O)C1(n2cccn2)CC1	231393021	CCYSKSRSPSFWNP-UHFFFAOYSA-N	152.153	0.457	0	50	ACAA	
C[C@]1(C(=O)O)CCNCC1(F)F	238460483	NUDSDYPIJYQINR-ZCFIWIBFSA-N	179.166	0.706	0	50	ACAA	
CC1(CO)CC2(C1)OCCO2	261507511	JJUFHGLVRNMFQD-UHFFFAOYSA-N	158.197	0.522	0	50	ACAA	
C[C@@H]1SCC[C@@]1(O)[C@H](N)C1CC1	958528007	LUQCRJYGQUNCGS-ZQARSLAVSA-N	187.308	0.980	0	50	ACAA	
CC(=O)N[C@H](CC(=O)O)c1ccco1	203440	QAOLEQUBYVTGKF-SSDOTTSWSA-N	197.190	0.932	0	50	ACAA	
O=C(O)c1ccccc1-n1cnnn1	206157	BHBFPWBHORPKDU-UHFFFAOYSA-N	190.162	0.361	0	50	ACAA	in-vitro
COC(=O)c1cncs1	1572715	XDIBWBYTRTUUBJ-UHFFFAOYSA-N	143.167	0.930	0	50	ACAA	in-vitro
CCCn1cc(C(=O)O)cn1	2537962	VLQMAVVBCYNBQC-UHFFFAOYSA-N	154.169	0.991	0	50	ACAA	in-vitro
CCC(=O)N[C@@H]1CCCNC1	4298640	YCSINODYAVEIAO-SSDOTTSWSA-N	156.229	0.265	0	50	ACAA	in-vitro
CC(C)n1[nH]c(=O)cc1N	6493161	FHPXLYGNSXYUPE-UHFFFAOYSA-N	141.174	0.340	0	50	ACAA	in-vitro
N[C@@H]1CCc2n[nH]cc2C1	18560216	XTWQGFNPJUNTFD-ZCFIWIBFSA-N	137.186	0.226	0	50	ACAA	in-vitro
Cc1nnc(CCC(=O)O)s1	20440796	JPQRYIALQBCIFL-UHFFFAOYSA-N	172.209	0.864	0	50	ACAA	in-vitro
CC1(C)N[C@H]2CCCC[C@@H]2NC1=O	22173952	WCIJYVHCHODWEJ-YUMQZZPRSA-N	182.267	0.796	0	50	ACAA	in-vitro
NC[C@@H]1CC=CC[C@@H]1N	32098938	JDSRZTSRTLZLQW-BQBZGAKWSA-N	126.203	0.239	0	50	ACAA	in-vitro
FC1(F)CCN(C2CNC2)CC1	72267085	OIQJXEUDXZJIRR-UHFFFAOYSA-N	176.210	0.689	0	50	ACAA	in-vitro
O=C1CC2(COC2)C1	84325327	JWNCVDJOXJTJPB-UHFFFAOYSA-N	112.128	0.366	0	50	ACAA	in-vitro
O=C(O)Cn1[nH]c2ccccc2c1=O	100153690	KMEBPFQYIKJQIG-UHFFFAOYSA-N	192.174	0.414	0	50	ACAA	in-vitro
CN[C@@H](CC(C)(C)F)C(=O)O	504374380	OVYWCZHBKGIEKR-YFKPBYRVSA-N	163.192	0.797	0	50	ACAA	
C[C@H]1C[C@H]1CNC1=NCCCCN1	521396936	JBMRYBPAUPYHEH-IUCAKERBSA-N	181.283	0.971	0	50	ACAA	
CC[C@H](N)[C@@]1(O)CCS[C@H]1C	958527905	IPABFLYTPSEFMB-BIIVOSGPSA-N	175.297	0.980	0	50	ACAA	
O=C(O)CCN1CCn2ccnc21	1875280774	RZHJKIHRNVCWIS-UHFFFAOYSA-N	181.195	0.178	0	50	ACAA	
Cn1ncc2c1CCCC2=O	6065	PWZFWKUHDMFIAL-UHFFFAOYSA-N	150.181	0.939	0	50	ACAA	in-vitro
C[C@@H](N)C(=O)N1CCCCC1	112499	WHBVSWNJAJECCU-SSDOTTSWSA-N	156.229	0.346	0	50	ACAA	in-vitro
COc1cc(C(=O)O)ccc1N	389669	JNFGLYJROFAOQP-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	
O=c1[nH]c(=O)c2cc(Cl)ccc2[nH]1	1733357	IGWJEWGQUFOVDP-UHFFFAOYSA-N	196.593	0.870	0	50	ACAA	in-vitro
OCC[C@H](O)C(F)(F)F	2598076	SCLIIHMYYAHRGK-VKHMYHEASA-N	144.092	0.292	0	50	ACAA	in-vitro
COC(=O)[C@H]1CNC[C@@H]1C	4202769	KXYSKSUNLWRSFW-WDSKDSINSA-N	143.186	0.015	0	50	ACAA	in-vitro
Cc1ccc[n+](C)c1F	8320639	NEJGGZOPNFZQHP-UHFFFAOYSA-N	126.154	0.959	0	50	ACAA	
COC[C@H]1CCNC1	14632406	GTINRJGGSAKCEO-LURJTMIESA-N	115.176	0.242	0	50	ACAA	in-vitro
OCCc1cc([C@H]2CCNC2)n[nH]1	19686661	YVUBPEVYXRWDCL-ZETCQYMHSA-N	181.239	0.021	0	50	ACAA	
Nc1cc(Cl)cnn1	34120869	FLLHRDDIQGNYLR-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	
O=C1C=CC(=O)N1CCCCCCO	38885195	SVMIVBMALOISKL-UHFFFAOYSA-N	197.234	0.464	0	50	ACAA	in-vitro
CC(=O)N[C@@H]1CCc2[nH]ncc2C1	39333721	JOEVYUJEEWNTMZ-MRVPVSSYSA-N	179.223	0.403	0	50	ACAA	
C[C@@H](c1cnn(C)c1)n1nccc1N	44500773	QAUANSFNIKGXQE-ZETCQYMHSA-N	191.238	0.808	0	50	ACAA	
NC(=O)c1ccc(O)cc1F	75847336	ZOGOWOQZTFRRHO-UHFFFAOYSA-N	155.128	0.630	0	50	ACAA	
O[C@H]1CCCC2(C1)OCCO2	95634891	PSVNKCBWGVVNNM-ZETCQYMHSA-N	158.197	0.664	0	50	ACAA	in-vitro
CC(=O)N1CCc2cccnc2C1	142034522	RSTMARJPSOEPMW-UHFFFAOYSA-N	176.219	0.986	0	50	ACAA	
N#CCC(=O)[C@@H]1C[C@@H]1F	143983375	KZIMDNDXEZWALA-UHNVWZDZSA-N	127.118	0.827	0	50	ACAA	
C[C@@H]1CC(C)(C)OBO1	170162731	ARSUQHZDPBOKDP-RXMQYKEDSA-N	127.980	0.857	0	50	ACAA	
Cc1nc2c(C(=O)O)ccnc2n1C	213611391	BRGGPNRDFQXHDR-UHFFFAOYSA-N	191.190	0.975	0	50	ACAA	
C[C@H](CN)C(=O)NC1(C)CCC1	228838088	RXFHHPFXMMYKDR-SSDOTTSWSA-N	170.256	0.640	0	50	ACAA	
OCC1(CO)C[C@H]2C=C[C@@H]1C2	388317	DSHXMENPUICESR-JGVFFNPUSA-N	154.209	0.553	0	50	ACAA	
CCOC(=O)[C@]1(C)CCN(C)C1=O	394070	IKUAGUJQYKVILR-SECBINFHSA-N	185.223	0.418	0	50	ACAA	
ONC[C@@H](O)c1ccccc1	397118	ADOHGXMPZRFXSW-MRVPVSSYSA-N	153.181	0.699	0	50	ACAA	
CC(=O)OCCOC(C)=O	1648272	JTXMVXSTHSMVQF-UHFFFAOYSA-N	146.142	0.113	0	50	ACAA	investigational
NC(=O)c1ccnc(Cl)c1N	2524931	QWUCBIZSYQTOAO-UHFFFAOYSA-N	171.587	0.416	0	50	ACAA	in-vitro
NCCc1c(-c2ccco2)[nH][nH]c1=O	12404875	HTBBBMYUXHGUSH-UHFFFAOYSA-N	193.206	0.464	0	50	ACAA	in-vitro
Cc1nn2cc(CN)nc2s1	19088799	GKNHWJKAWRNGHA-UHFFFAOYSA-N	168.225	0.558	0	50	ACAA	
COc1ccc(=O)[nH]c1	39116635	OLQMORKJFAJCAT-UHFFFAOYSA-N	125.127	0.384	0	50	ACAA	
COc1cc(N)c(N)cc1F	39135308	MHUASRLIRHEOIZ-UHFFFAOYSA-N	156.160	0.999	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1NC[C@@H]2CCC[C@H]12	40435119	BFZUEHILBXRWGT-CIUDSAMLSA-N	183.251	0.938	0	50	ACAA	in-vitro
OCCCCCCC[C@@H](O)CO	44076054	CUUVVDHSUIKLPH-SECBINFHSA-N	176.256	0.673	0	50	ACAA	in-vitro
O[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[C@H]3O)[C@@H]12	71786885	FADYYDJZPDURNG-KZZCMQFTSA-N	168.236	0.774	0	50	ACAA	
c1cncc(CNC2COC2)c1	76594846	SDXWHBVRHGCNJY-UHFFFAOYSA-N	164.208	0.570	0	50	ACAA	
O=C(O)c1ccc2nnc(S)n2c1	113394769	QSXOAGNOSNEJCN-UHFFFAOYSA-N	195.203	0.716	0	50	ACAA	in-vitro
CN1N=C(c2ccco2)CC1=O	161875743	XIJFXPWOHZJPTF-UHFFFAOYSA-N	164.164	0.846	0	50	ACAA	in-vitro
C[C@@H](O)CNC(=O)Nc1ccccn1	169847223	PAUGXVCJHAVPST-SSDOTTSWSA-N	195.222	0.584	0	50	ACAA	
O=C(O)[C@@H]1NCC[C@H]1[C@H]1CCCO1	238855449	RUTFSUOGFWWRBL-XLPZGREQSA-N	185.223	0.228	0	50	ACAA	
Nc1cccc2c1CC(=O)NC2	255187088	BFNJERVAPKLADP-UHFFFAOYSA-N	162.192	0.441	0	50	ACAA	
C[C@@](O)(Cn1ccnn1)C(F)(F)F	335281010	MCJFDCPPXNDJKR-RXMQYKEDSA-N	195.144	0.591	0	50	ACAA	
N[C@@]12CCOC[C@@H]1C2	687769849	GTYBCXLDMBKOHV-NTSWFWBYSA-N	113.160	0.124	0	50	ACAA	
C1C[C@@]23CNC[C@]12COC3	757068795	LLAPRJPLHRPUPR-YUMQZZPRSA-N	139.198	0.386	0	50	ACAA	
NCC12CC(C(=O)O)(C1)C1(CCC1)O2	1535645835	NVVIBRHNYUFMNM-UHFFFAOYSA-N	197.234	0.502	0	50	ACAA	
NC(=O)CCC(F)(F)F	1087702	RRIHBAAFBONJDL-UHFFFAOYSA-N	141.092	0.814	0	50	ACAA	in-vitro
COc1cccc(C(=N)N)c1	1439405	ZSHGVAIVMZVMPD-UHFFFAOYSA-N	150.181	0.979	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)C1CCCC1	1724647	XBPKRVHTESHFAA-ZCFIWIBFSA-N	143.186	0.589	0	50	ACAA	in-vitro
Nc1ccccc1N1CCNCC1	1865784	TZWRXFPFRACRLO-UHFFFAOYSA-N	177.251	0.678	0	50	ACAA	in-vitro
O=C(O)c1ccc(OCCO)cc1	2163684	QLIQIXIBZLTPGQ-UHFFFAOYSA-N	182.175	0.756	0	50	ACAA	in-vitro
COC(=O)C[C@@H]1CCCNC1	2243503	QDBQVCNGVFMIMU-ZETCQYMHSA-N	157.213	0.549	0	50	ACAA	in-vitro
NC[C@H](O)CNCCc1ccccc1	2468873	AXDFSDRNUWNIJC-NSHDSACASA-N	194.278	0.138	0	50	ACAA	
CN1CCC[C@H](C(=O)O)C1	2556448	AYIXGVABNMIOLK-LURJTMIESA-N	143.186	0.413	0	50	ACAA	in-vitro
CC[C@H](C)[C@H](NC(C)=O)C(=O)OC	2572075	JPQWQTHLAKUOOA-XPUUQOCRSA-N	187.239	0.710	0	50	ACAA	in-vitro
COc1ccccc1[C@@H](N)C(=O)O	4204146	DQSACLYOIBPCJU-MRVPVSSYSA-N	181.191	0.780	0	50	ACAA	in-vitro
OCCNc1ccc2c(c1)OCO2	5162077	BQHMISUMCDYQTR-UHFFFAOYSA-N	181.191	0.820	0	50	ACAA	in-vitro
CC[C@@H](CN)OC	12137834	VUZDMYKIULCESL-YFKPBYRVSA-N	103.165	0.370	0	50	ACAA	in-vitro
COc1ccnc(CO)c1OC	16125285	BKTHTLOKUUJKDF-UHFFFAOYSA-N	169.180	0.591	0	50	ACAA	in-vitro
CC(C)N1CCNC[C@H]1C	21953072	GGROKFCODOVWLX-MRVPVSSYSA-N	142.246	0.689	0	50	ACAA	in-vitro
Cc1nc(-c2cnccn2)no1	34132840	GCXJRZUFTMTXIA-UHFFFAOYSA-N	162.152	0.835	0	50	ACAA	
CCN1CCC(=O)CC1=O	34154576	YSBKSRFISPYBQD-UHFFFAOYSA-N	141.170	0.198	0	50	ACAA	in-vitro
CC(C)c1noc(N)n1	42384069	XCRHDTCJNXTHHC-UHFFFAOYSA-N	127.147	0.775	0	50	ACAA	in-vitro
Cn1cc(Br)nn1	66339983	RQZZFHDFPSNDKV-UHFFFAOYSA-N	161.990	0.578	0	50	ACAA	in-vitro
CCOC(=O)C1(F)[C@@H]2CC(O)C[C@H]21	100771318	LRHUACLSEJLJOD-KYRXRGEHSA-N	188.198	0.659	0	50	ACAA	in-vitro
O=S1(=O)C[C@H](c2ccccc2)CN1	196864782	CAGITIWEIXFGFH-SECBINFHSA-N	197.259	0.703	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C[C@@H](N)CC[C@@H]1C	306600508	JJYZPBGPKHAXME-BIIVOSGPSA-N	171.240	0.923	0	50	ACAA	
CO[C@H]1CCN(C(=O)CSC)C1	307970677	GWYCWGPSFNXSNJ-ZETCQYMHSA-N	189.280	0.597	0	50	ACAA	
CC(C)(C)[C@H]1CNC(=O)[C@@H](C(=O)O)C1	521400257	CKBRUPWCFKHQOK-RQJHMYQMSA-N	199.250	0.869	0	50	ACAA	
O=C1N[C@@H]2C[C@@H]2[C@H]2C[C@H]12	1775955234	JLZANEGAGSGWTF-ARQDHWQXSA-N	123.155	0.141	0	50	ACAA	
NC(=O)NCc1ccc(F)cc1	103941	ISIFPVOJHJASJW-UHFFFAOYSA-N	168.171	0.994	0	50	ACAA	in-vitro
CC1=NNC(=O)CC1	152911	VOTFXESXPPEARL-UHFFFAOYSA-N	112.132	0.272	0	50	ACAA	in-vitro
COC[C@H](C)OC	409258	LEEANUDEDHYDTG-YFKPBYRVSA-N	104.149	0.668	0	50	ACAA	
CCOC(=O)N1CCC[C@H]1C(=O)O	1076059	IJDOTHRWLOAOAC-LURJTMIESA-N	187.195	0.692	0	50	ACAA	in-vitro
c1cnc(-c2cn[nH]c2)cn1	1502381	RJLTUYDPHVYZIR-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	in-vitro
COc1ccn(C)c(=O)c1	1602342	AHWLNNONMGZYNN-UHFFFAOYSA-N	139.154	0.394	0	50	ACAA	in-vitro
Nc1nc(Cl)nc(Cl)n1	1697386	MCLXKFUCPVGZEN-UHFFFAOYSA-N	164.983	0.761	0	50	ACAA	in-vitro
O=C(O)c1ccnn1C(F)F	4294602	QDABFWOLGXWIIX-UHFFFAOYSA-N	162.095	0.976	0	50	ACAA	in-vitro
O=C(O)COC[C@@H]1CCCO1	4344084	WUSSSFZIJIQZKA-LURJTMIESA-N	160.169	0.267	0	50	ACAA	in-vitro
CNC(=O)c1ccc(O)cc1	5996202	VKDNYQKDAXLFIL-UHFFFAOYSA-N	151.165	0.752	0	50	ACAA	
O=C1CNc2ccccc2CN1	12650570	YDCUQJVYYWANPZ-UHFFFAOYSA-N	162.192	0.728	0	50	ACAA	in-vitro
N[C@@H]1CCC[C@@H](O)C1	12953610	NIQIPYGXPZUDDP-PHDIDXHHSA-N	115.176	0.249	0	50	ACAA	in-vitro
CSc1nc2c(c(=O)[nH]1)CCC2	17286193	RYFAQTBOTJEQEQ-UHFFFAOYSA-N	182.248	0.981	0	50	ACAA	
O=c1[nH]c2nc(=S)[nH]c(O)c2[nH]1	18145973	JDAXHCJXSLHZAG-UHFFFAOYSA-N	184.180	0.014	0	50	ACAA	in-vitro
CCNCc1nc(C)no1	21953323	REYGCAPKUGCICS-UHFFFAOYSA-N	141.174	0.488	0	50	ACAA	in-vitro
Cc1cnc(CO)nc1	39052735	LZCRIKBXCJASPP-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	in-vitro
CCOC(=O)c1nc(N)oc1C	40456523	PRYGPIHYNLRENF-UHFFFAOYSA-N	170.168	0.742	0	50	ACAA	
COc1ccnc(N)c1C(=O)O	44226631	YKFQNAPMZJJGKY-UHFFFAOYSA-N	168.152	0.371	0	50	ACAA	in-vitro
CN1CCC[C@](C)(N)C1	82411202	FVFCKCLPXCXQNS-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
COC[C@@]1(O)CCCNCC1	145928528	PHGVBHXNDOCRGU-MRVPVSSYSA-N	159.229	0.137	0	50	ACAA	
OC[C@@H]1[C@H]2CCC[C@H]1NC2	196634105	BAVXRZRQZHZPHJ-XLPZGREQSA-N	141.214	0.367	0	50	ACAA	
O=C(O)C[C@@H]1CNCC12CC2	575598537	LBDBIYGVDROOGZ-ZCFIWIBFSA-N	155.197	0.461	0	50	ACAA	
C[C@@H]1C[C@@H](C(=O)O)CCS1(=O)=O	1772717679	WJGPPSANQXLPMY-RITPCOANSA-N	192.236	0.284	0	50	ACAA	
CC1(C)N[N@]1CCCC[N@@]1NC1(C)C	1857524651	MIDIHIBUIYDJQQ-ZIAGYGMSSA-N	198.314	0.879	0	50	ACAA	
C[C@H]1Cn2[nH]c(=N)cc2CO1	1875341104	GKDSEIBRVPBLDD-YFKPBYRVSA-N	153.185	0.214	0	50	ACAA	
OC[C@@H]1CCCCO1	395662	ROTONRWJLXYJBD-LURJTMIESA-N	116.160	0.548	0	50	ACAA	in-vitro
CCc1ccccc1OC[C@H](O)CO	398752	KLIWBPMQXVJEAN-SNVBAGLBSA-N	196.246	0.981	0	50	ACAA	
O=C1Oc2cc(O)ccc2C(=O)[C@H]1F	1748643	KJRLNTDNSNXZGM-SSDOTTSWSA-N	196.133	0.832	0	50	ACAA	
Cc1cnc(C(=O)O)c(N)n1	1870404	VUWIQUHYWDRRGC-UHFFFAOYSA-N	153.141	0.065	0	50	ACAA	in-vitro
CCCC[C@@H](N)CC(=O)O	2124046	FUENJGFCFZKXBX-ZCFIWIBFSA-N	145.202	0.979	0	50	ACAA	biogenic,in-vitro
O=C(O)COc1cccnc1	2526457	MBEPWLCDXKKANL-UHFFFAOYSA-N	153.137	0.545	0	50	ACAA	in-vitro
COc1ccccc1OC[C@@H](O)CN	4299047	BUURBCAOIUVUIY-QMMMGPOBSA-N	197.234	0.394	0	50	ACAA	
CC(C)(C)S(C)(=O)=O	5353816	HLEIMSOLPXIGIS-UHFFFAOYSA-N	136.216	0.830	0	50	ACAA	
O=C(O)c1ccc(O)nc1	8576188	BLHCMGRVFXRYRN-UHFFFAOYSA-N	139.110	0.485	0	50	ACAA	endogenous,in-man
C[C@H](CCO)N1CCCC1	19092468	FKCMGWYAPOCAKE-MRVPVSSYSA-N	143.230	0.853	0	50	ACAA	in-vitro
CN1CCC[C@@H](CN2CCNCC2)C1	22465924	JNRZWBOVQVAUTC-LLVKDONJSA-N	197.326	0.233	0	50	ACAA	in-vitro
O=C(O)C(=O)C1CC1	32914861	LCSYJVAKMPOJIB-UHFFFAOYSA-N	114.100	0.050	0	50	ACAA	in-vitro
OC1CC2CC(O)CC2C1	34155898	DREIYIQPNMHCIL-UHFFFAOYSA-N	142.198	0.528	0	50	ACAA	
NCC1Oc2ccccc2O1	82847276	NYGUTNGOSYLYKD-UHFFFAOYSA-N	151.165	0.743	0	50	ACAA	in-vitro
COCC1(N)CCC1	85220982	OELKIVVMDJOKLG-UHFFFAOYSA-N	115.176	0.514	0	50	ACAA	in-vitro
CCOC(=N)c1ccc[nH]c1=O	95221270	CNYKBUYQMIMBGD-UHFFFAOYSA-N	166.180	0.737	0	50	ACAA	
O[C@H]1C[C@H]2CCC[C@@H]1N2	95743470	PCBUTZASOZQVJF-VQVTYTSYSA-N	127.187	0.262	0	50	ACAA	
Cc1c[nH]c(=O)c(Cl)n1	95829892	FZRWZIJMAGHJBC-UHFFFAOYSA-N	144.561	0.732	0	50	ACAA	
CNC(=O)[C@@H](N)c1ccccc1	95864176	YEKJABDQUZLZOA-QMMMGPOBSA-N	164.208	0.432	0	50	ACAA	in-vitro
CC(=O)N1CCC(=O)[C@@H](C)C1	118764100	IVWDLKVODSPLLE-LURJTMIESA-N	155.197	0.444	0	50	ACAA	
OCc1nncn1-c1ccc(F)cc1	149653518	RCKOPISVBNTFBH-UHFFFAOYSA-N	193.181	0.899	0	50	ACAA	
OCCn1cnc(Br)n1	216631068	ZEPXNJVUSUIGPD-UHFFFAOYSA-N	192.016	0.033	0	50	ACAA	in-vitro
O=C1CNC(=O)N1Cc1ccsc1	225799262	FKPYTAAFKWIHFH-UHFFFAOYSA-N	196.231	0.800	0	50	ACAA	
O=[P@]1(O)CC=C2CNCC[C@@H]21	238707117	JREBXXJUKMIHDU-ZETCQYMHSA-N	173.152	0.559	0	50	ACAA	
OC[C@@H]1CCCn2ccnc21	238713930	AWSUNRVRMJOHGC-ZETCQYMHSA-N	152.197	0.753	0	50	ACAA	
CN1C(=O)NCc2cc(N)ccc21	255187750	GNMLVYQNCWTWHX-UHFFFAOYSA-N	177.207	0.928	0	50	ACAA	
O=C(O)[C@]1(n2cccn2)CCCOC1	953107963	JSXOBCIVLVGEDC-VIFPVBQESA-N	196.206	0.473	0	50	ACAA	
C1Cc2nc(C3CC3)nn2CCN1	2356141014	UWTVJJHIKONSHV-UHFFFAOYSA-N	178.239	0.301	0	50	ACAA	
O=C1CNC(=O)N1Cc1ccccc1	76794	AODAEDMAPRQATI-UHFFFAOYSA-N	190.202	0.738	0	50	ACAA	in-vitro
CCn1nccc1C(=O)O	392139	FSMHDKRQCDWWGZ-UHFFFAOYSA-N	140.142	0.601	0	50	ACAA	in-vitro
C[C@H](O)COC(=O)c1ccccc1O	397610	CEGJMSLTYGORDN-ZETCQYMHSA-N	196.202	0.930	0	50	ACAA	
Nc1cc(N)cc(CO)c1	407020	OHLQBRYVKXJYHZ-UHFFFAOYSA-N	138.170	0.343	0	50	ACAA	
COC(=O)[C@H](C)C[C@@H](C)C(=O)OC	1707962	LQLYZPTVIYLWPB-RNFRBKRXSA-N	188.223	0.995	0	50	ACAA	
N[C@H](c1ccccc1)[C@@H](O)C(=O)O	3852303	RZARFIRJROUVLM-HTQZYQBOSA-N	181.191	0.132	0	50	ACAA	in-vitro
CC(=O)N[C@H]1CCSC1=O	3860153	NRFJZTXWLKPZAV-YFKPBYRVSA-N	159.210	0.155	0	50	ACAA	world
CC(=O)[C@@]1(C)CCOC1=O	3860943	VKDGCPFTXXDWQJ-SSDOTTSWSA-N	142.154	0.529	0	50	ACAA	biogenic,in-vitro
CC(C)(CO)C(=O)O	4100966	RDFQSFOGKVZWKF-UHFFFAOYSA-N	118.132	0.090	0	50	ACAA	
C1CCN(C[C@H]2CNCCO2)CC1	4129032	AZDXOXWFGNQSPC-SNVBAGLBSA-N	184.283	0.461	0	50	ACAA	
NC1Cc2cc3c(cc2C1)OCO3	6091496	FQDRMHHCWZAXJM-UHFFFAOYSA-N	177.203	0.841	0	50	ACAA	in-vitro
Cc1ccc(C[C@H](N)C(=O)O)nc1	6256300	KGYQCBBDLIEYEA-QMMMGPOBSA-N	180.207	0.344	0	50	ACAA	
CN1CCc2nc(S)ncc2C1	19093657	XCOGLBZBMDMFFP-UHFFFAOYSA-N	181.264	0.753	0	50	ACAA	in-vitro
CCCCCNCCN	19732711	ARAZOETUQJGUOY-UHFFFAOYSA-N	130.235	0.725	0	50	ACAA	
CCN(CC)Cc1cc(=O)[nH]c(C)n1	25629130	ISJJUXPLURIOKP-UHFFFAOYSA-N	195.266	0.920	0	50	ACAA	
Cc1cc(S(C)(=O)=O)ccc1N	35277494	DWQJEYKNLZWXLJ-UHFFFAOYSA-N	185.248	0.981	0	50	ACAA	in-vitro
COc1cnc(C=O)nc1	39052329	YWCAULDHVOEECI-UHFFFAOYSA-N	138.126	0.298	0	50	ACAA	
CCOC(=O)c1cnncc1C	39437033	IXOIGNZETIAWGN-UHFFFAOYSA-N	166.180	0.962	0	50	ACAA	
OC[C@@H](O)CCC1(O)CCCC1	44126880	GSLSCQBRDUPSPF-QMMMGPOBSA-N	174.240	0.425	0	50	ACAA	
CCOCc1nc(CCNC)no1	51850866	WZDZLDSITFXDAC-UHFFFAOYSA-N	185.227	0.368	0	50	ACAA	
COC(=O)c1sc2c(c1N)CNC2	91692281	VOHLYLWJRBHSRP-UHFFFAOYSA-N	198.247	0.720	0	50	ACAA	
Cc1c(Cl)nc[nH]c1=O	96170030	XZDABTAOUACVLS-UHFFFAOYSA-N	144.561	0.732	0	50	ACAA	in-vitro
C[C@]1(O)CC[C@@H](N)CC1	100049834	KUKASNZJTIKRMH-KNVOCYPGSA-N	129.203	0.639	0	50	ACAA	
CO[C@H]1CCN[C@H](C)C1	146414934	OJWDYZDILBYSCB-RQJHMYQMSA-N	129.203	0.773	0	50	ACAA	in-vitro
F[C@@H]1CC[C@@H]2CNC[C@H]21	169617577	PKNAKQWUHJAFLA-FSDSQADBSA-N	129.178	0.954	0	50	ACAA	in-vitro
CCOC(=O)c1c(N)noc1C	196130444	GOCHHMAMOMYCMV-UHFFFAOYSA-N	170.168	0.742	0	50	ACAA	
Nc1cc(F)c(C(=O)O)cc1O	307260527	SUAFERQCRJATEP-UHFFFAOYSA-N	171.127	0.812	0	50	ACAA	
O=c1[nH]ccn2nc3c(c12)CCC3	409421916	KXIIBCXLLMFGRP-UHFFFAOYSA-N	175.191	0.511	0	50	ACAA	
O[C@@H]1CCNC12CCC2	687726364	VQRCCWDLYYQEQU-ZCFIWIBFSA-N	127.187	0.263	0	50	ACAA	
COC(=O)C[C@H]1CNC2(CCC2)CO1	1772716038	JQKTYCKEBKHKSJ-QMMMGPOBSA-N	199.250	0.461	0	50	ACAA	
CC1(C)CNC[C@@H]1CC(=O)O	1775955438	SOOPUAMNNLVQAV-LURJTMIESA-N	157.213	0.707	0	50	ACAA	
CC(C)(C(=O)O)C(=O)O	337821	OREAFAJWWJHCOT-UHFFFAOYSA-N	132.115	0.182	0	50	ACAA	endogenous,in-man
Cc1ccc2[nH]c(=O)oc(=O)c2c1	1635483	IIXZSGIPOINDJO-UHFFFAOYSA-N	177.159	0.790	0	50	ACAA	in-vitro
OCC1CCC1	2140850	WPOPOPFNZYPKAV-UHFFFAOYSA-N	86.134	0.779	0	50	ACAA	in-vitro
O=C1NC(=O)[C@@H](c2ccc(O)cc2)N1	2168788	UMTNMIARZPDSDI-SSDOTTSWSA-N	192.174	0.273	0	50	ACAA	in-vitro
Cc1cccc2c(=O)oc(=O)[nH]c12	3866543	CHKUQVBJPDLANA-UHFFFAOYSA-N	177.159	0.790	0	50	ACAA	in-vitro
OCCNc1ccc(Cl)nn1	4050479	OCSNMMYFHUBJGA-UHFFFAOYSA-N	173.603	0.534	0	50	ACAA	in-vitro
N[C@H](C(=O)O)c1ccc(O)cc1	6667724	LJCWONGJFPCTTL-ZETCQYMHSA-N	167.164	0.477	0	50	ACAA	endogenous,in-man
O=c1c(O)coc2cc(O)cc(O)c12	14775992	OZNMEZAXFKUCPN-UHFFFAOYSA-N	194.142	0.910	0	50	ACAA	biogenic,in-vitro
O=C(O)[C@H](O)c1ccc2c(c1)CCO2	21982460	UDBVGKNTIBHHBA-SECBINFHSA-N	194.186	0.740	0	50	ACAA	
CNC[C@H](O)Cc1ccccc1	33851968	QKDPDTZVDBRIFG-SNVBAGLBSA-N	165.236	0.809	0	50	ACAA	in-vitro
O=C(O)c1n[nH]c2c1C[C@H]1C[C@@H]21	35923551	CUTZNERBKDMLAP-QWWZWVQMSA-N	164.164	0.768	0	50	ACAA	investigational
N[C@@H]1CCOc2ccccc2C1=O	36455983	DUNJIIVHSHUCAW-MRVPVSSYSA-N	177.203	0.979	0	50	ACAA	
C[C@H](O)c1ncccn1	37465803	YTMHZXYXPHNWMA-YFKPBYRVSA-N	124.143	0.530	0	50	ACAA	in-vitro
Cc1ccnc(CO)n1	39052478	RBIOJQPLVJMBLC-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	in-vitro
CS(=O)(=O)c1cc(F)ccc1N	42684432	LKNIYDMDXQVUQA-UHFFFAOYSA-N	189.211	0.811	0	50	ACAA	in-vitro
C[C@H](N)[C@H]1CCCO1	43422325	WRDLTPMUGXTIAM-NTSWFWBYSA-N	115.176	0.513	0	50	ACAA	in-vitro
O=C(O)c1cnc2cccnn12	67425262	SGRMUAZFOWNSGE-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
COC(=O)c1cncnc1Cl	90513695	QJLKRVYFYNEGKY-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
c1ccc([C@@H]2CNCCN2)cc1	94986201	RIMRLBGNCLMSNH-JTQLQIEISA-N	162.236	0.921	0	50	ACAA	in-vitro
O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	100010611	IVVOCRBADNIWDM-ZTYPAOSTSA-N	184.191	0.818	0	50	ACAA	in-vitro
COC(=O)CO[C@@H]1CCCN(C)C1	212081786	PAHVXYRCEQLZQS-MRVPVSSYSA-N	187.239	0.270	0	50	ACAA	
CC(=O)NCC1CC1	160556	GDQTVPUAZAECHX-UHFFFAOYSA-N	113.160	0.533	0	50	ACAA	
O=C1CC(=O)N2CCCCCC2=N1	260906	JHFBQUACMMBVQW-UHFFFAOYSA-N	180.207	0.718	0	50	ACAA	
COc1cc(N)ccc1-n1cnnn1	269577	TUPYLXVIGMMVPZ-UHFFFAOYSA-N	191.194	0.253	0	50	ACAA	in-vitro
N=C(N)NC1CCCC1	1458850	CTLOWYRNTUVMJF-UHFFFAOYSA-N	127.191	0.412	0	50	ACAA	in-vitro
C[n+]1cccc(CO)c1	1691360	UKDQBTYNWKCKBR-UHFFFAOYSA-N	124.163	0.003	0	50	ACAA	
CC1=CC(O)=NS(=O)(=O)O1	2009976	YGCFIWIQZPHFLU-UHFFFAOYSA-N	163.154	0.122	0	50	ACAA	endogenous,in-man
Nc1cnc(F)cc1C(=O)O	2525015	DKYUCRYPZALEMP-UHFFFAOYSA-N	156.116	0.501	0	50	ACAA	in-vitro
COCn1cc(N)cn1	2537624	MIBJLZRVWQFOMK-UHFFFAOYSA-N	127.147	0.069	0	50	ACAA	in-vitro
COC(=O)C(F)F	2579127	CSSYKHYGURSRAZ-UHFFFAOYSA-N	110.059	0.425	0	50	ACAA	in-vitro
O=C(O)c1cc(C(=O)O)c(C(=O)O)[nH]1	6091047	UGSAVTSXHXRENH-UHFFFAOYSA-N	199.118	0.109	0	50	ACAA	in-vitro
COC(=O)c1ccc2oc(=O)[nH]c2c1	14987991	FYYHXPCXRBKEIH-UHFFFAOYSA-N	193.158	0.908	0	50	ACAA	
O=C(O)Cc1cncnc1	15022135	HEEUMCHKVXTQIP-UHFFFAOYSA-N	138.126	0.104	0	50	ACAA	in-vitro
CCOC(=O)Cc1nnc(N)s1	16980472	AHRAVYTUHNLCHS-UHFFFAOYSA-N	187.224	0.226	0	50	ACAA	in-vitro
Cc1nccc(C(=O)O)n1	19737067	CDBDBWCUGHXFTN-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
CN1C[C@H](CN)Oc2ccccc21	34581019	VPYSMSLDVAQICD-QMMMGPOBSA-N	178.235	0.843	0	50	ACAA	in-vitro
Cc1n[nH]c2c1C[C@@H](C(=O)O)CC2	90411052	GAEXPQISYGPHGQ-LURJTMIESA-N	180.207	0.908	0	50	ACAA	
CN(C)c1ncc2c(n1)CNC2	140384919	HXIOKBYARWBBNF-UHFFFAOYSA-N	164.212	0.146	0	50	ACAA	
CC(C)N(C)C#N	141522362	HHEBKNOWWBMJOL-UHFFFAOYSA-N	98.149	0.808	0	50	ACAA	
COc1cccc(OCCN)c1O	1535805622	INRPMQQUZXHIKO-UHFFFAOYSA-N	183.207	0.738	0	50	ACAA	
COC(=O)C[C@H]1CN[C@H](C)C1	2325886405	WBGOCSNIMFMTNP-RQJHMYQMSA-N	157.213	0.548	0	50	ACAA	
CCn1ccc(CNC)n1	34155	BBWULNDJJUENCE-UHFFFAOYSA-N	139.202	0.622	0	50	ACAA	in-vitro
C1CC[C@H](CN2CCOCC2)NC1	19435256	CTJYUVGVMCELLF-SNVBAGLBSA-N	184.283	0.461	0	50	ACAA	in-vitro
Cc1ccc2c(N)nn(C)c2n1	19779136	VPDXPKHCFQQKNY-UHFFFAOYSA-N	162.196	0.859	0	50	ACAA	
COC(=O)/C(C)=C/C=C/C(=O)O	25624486	QLLXAUQRZSMUJB-GGWOSOGESA-N	170.164	0.747	0	50	ACAA	
CNC(=O)c1ccc(CN)o1	33414619	FGDPZSJGKXOHEM-UHFFFAOYSA-N	154.169	0.098	0	50	ACAA	
CC1=CCCNC1	33801685	ZKJZYUKADBYJCC-UHFFFAOYSA-N	97.161	0.926	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCc2nccn2C1	34499165	IZKSCLJWFFCROV-ZCFIWIBFSA-N	166.180	0.530	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C	34888245	FJJWGZOCZQHVEO-RQJHMYQMSA-N	189.255	0.690	0	50	ACAA	
COC(=O)c1ncco1	75852401	GSKQTLDIWHGWSR-UHFFFAOYSA-N	127.099	0.461	0	50	ACAA	
O=C1[C@@H]2[C@H]3C(=O)[C@@H]4[C@@H]1[C@@H]1[C@@H]2C=C[C@@H]3[C@@H]41	102187648	QRAUHJYDFILDKP-JSBLRTNKSA-N	186.210	0.678	0	50	ACAA	
CNC(=O)OC1CCNCC1	125432004	NZRSUHUWIOYOOH-UHFFFAOYSA-N	158.201	0.094	0	50	ACAA	
CN1CC[C@@]1(C)CO	150089017	ZVFPVBUHJDAHNO-LURJTMIESA-N	115.176	0.073	0	50	ACAA	
C[C@H]1CN(C)[C@@H]1C(=O)O	197965747	BCJSJTVMZBUSRL-WHFBIAKZSA-N	129.159	0.021	0	50	ACAA	
O=COC[C@@H]1[C@H]2C[C@@H]3[C@H]([C@H]2OC=O)[C@H]31	257355809	CTYNJJUUOTVMEB-BWTWBLBVSA-N	196.202	0.213	0	50	ACAA	
C=CC(=O)N1Cc2cn[nH]c2C1	306690568	MQPZPPQCBOTPLK-UHFFFAOYSA-N	163.180	0.438	0	50	ACAA	
CC(C)C[C@@H](N)C1(O)CCOCC1	958527812	FBNBKKPZJXBLIB-SECBINFHSA-N	187.283	0.901	0	50	ACAA	
Cn1ncc(Cl)c1C(=O)O	31786	SOCMTMNWGCJGLA-UHFFFAOYSA-N	160.560	0.772	0	50	ACAA	in-vitro
O=Cc1cncnc1	154066	FREJAOSUHFGDBW-UHFFFAOYSA-N	108.100	0.289	0	50	ACAA	in-vitro
O=Cc1cccnc1	158588	QJZUKDFHGGYHMC-UHFFFAOYSA-N	107.112	0.894	0	50	ACAA	in-vitro
NCCc1ccccn1	164395	XPQIPUZPSLAZDV-UHFFFAOYSA-N	122.171	0.583	0	50	ACAA	investigational
Nc1ccncn1	1593930	OYRRZWATULMEPF-UHFFFAOYSA-N	95.105	0.059	0	50	ACAA	in-vitro
NCCc1ccccc1N	2547910	OEWYVHJLQDINFS-UHFFFAOYSA-N	136.198	0.770	0	50	ACAA	in-vitro
O=CNc1nccs1	3076363	POOAXOGRBVEUFA-UHFFFAOYSA-N	128.156	0.711	0	50	ACAA	in-vitro
C[C@@H](C(=O)O)N(C)C	4829414	QCYOIFVBYZNUNW-BYPYZUCNSA-N	117.148	0.021	0	50	ACAA	in-vivo
N=C(N)SC[C@H]1CNC(=N)S1	4951958	MEMVWUORWNBHRS-GSVOUGTGSA-N	190.297	0.253	0	50	ACAA	
Cc1ccccc1[C@H](O)CN	8699504	CZDCJURGLKNBIV-SECBINFHSA-N	151.209	0.987	0	50	ACAA	in-vitro
O=C1Cc2cccc(C(=O)O)c2N1	14983453	KKDOVZSOSPBZIF-UHFFFAOYSA-N	177.159	0.879	0	50	ACAA	in-vitro
CCc1cn[nH]c(=O)c1	17108646	YYAXRXORQWHQRJ-UHFFFAOYSA-N	124.143	0.332	0	50	ACAA	
C[C@H](CCN)N1CCCC1	19673614	SPZQIRUEJFYSEQ-MRVPVSSYSA-N	142.246	0.820	0	50	ACAA	in-vitro
N[C@H]1C[C@H]2C=C[C@@H]1C2	34802286	CYMRDAUUJQRTGL-XVMARJQXSA-N	109.172	0.910	0	50	ACAA	
Nc1ccnn1C1CCOCC1	36304756	IUFRCHDUNSOXBW-UHFFFAOYSA-N	167.212	0.817	0	50	ACAA	
O=C1C[C@@H]2CC[C@H](C1)O2	36466084	XWUJGUIPMCLRBE-KNVOCYPGSA-N	126.155	0.897	0	50	ACAA	in-vitro
CN1[C@H]2CCC[C@@H]1C[C@@H]2O	95743025	PZPVPVJLCPBGRW-CSMHCCOUSA-N	141.214	0.604	0	50	ACAA	
CCN(CC)C[C@H](C)CO	118811698	HYVCZRSDLQOFKL-QMMMGPOBSA-N	145.246	0.957	0	50	ACAA	
CCS(=O)(=O)N1CCCC(=O)C1	133983641	MKJUWIHTQBQZAH-UHFFFAOYSA-N	191.252	0.001	0	50	ACAA	
O=C1NCC[C@@H]2CC[C@H]12	211623796	BAWHGVUOCKUZMB-WDSKDSINSA-N	125.171	0.533	0	50	ACAA	
Cc1cc(O)n(N)c(=S)n1	253497098	YPGKTJMRYLLXIG-UHFFFAOYSA-N	157.198	0.340	0	50	ACAA	
CO[C@H]1C[C@H](N)C12CCC2	307435168	PTFYUPFXMGLEIK-BQBZGAKWSA-N	141.214	0.903	0	50	ACAA	
FC(F)(F)C1(C2CNC2)N=N1	1535541733	RDVWYASGAWEXQW-UHFFFAOYSA-N	165.118	0.930	0	50	ACAA	
CS(=O)(=O)c1ccsc1CN	1772715697	RLRPQACNNZBHJQ-UHFFFAOYSA-N	191.277	0.610	0	50	ACAA	
CCn1ncc(CO)c1C	283469	FGYVPWYZXQJMNO-UHFFFAOYSA-N	140.186	0.704	0	50	ACAA	in-vitro
CC(C)C[C@H](NC=O)C(=O)O	402913	HFBHOAHFRNLZGN-LURJTMIESA-N	159.185	0.232	0	50	ACAA	endogenous,in-vitro
Cc1nccnc1CCO	1435980	FZQQDGSHMUZAMO-UHFFFAOYSA-N	138.170	0.320	0	50	ACAA	in-vitro
CC[C@@H](C)CNCCO	2163742	LYOUIPAWIRANIU-SSDOTTSWSA-N	131.219	0.614	0	50	ACAA	
C=CC(=O)OCCCN(C)C	2558984	UFQHFMGRRVQFNA-UHFFFAOYSA-N	157.213	0.667	0	50	ACAA	
COC(=O)/C=C(\C)CC(=O)OC	4528597	GBQBEQOEGMZCOH-GQCTYLIASA-N	172.180	0.669	0	50	ACAA	
Cc1cc(N2CCOCC2)ncn1	12016457	NGCMQAQWALQLTR-UHFFFAOYSA-N	179.223	0.622	0	50	ACAA	
COC(=O)Cc1sc(N)nc1C	13945870	UFMDSHIPWBSNCG-UHFFFAOYSA-N	186.236	0.749	0	50	ACAA	
Cc1cnn(C)c1N	19090099	AHTVCDZZGBELIK-UHFFFAOYSA-N	111.148	0.311	0	50	ACAA	in-vitro
CN(C)c1nc(N)cc(Cl)n1	19092623	NMWKOBZHKWXQFS-UHFFFAOYSA-N	172.619	0.778	0	50	ACAA	in-vitro
CN(C)[C@H]1CCCCNC1	19947718	RRKCNYMLYVVFAP-QMMMGPOBSA-N	142.246	0.690	0	50	ACAA	in-vitro
COCCCNC(=O)c1coc(C)n1	22606285	ITBNDWIKDJCWLR-UHFFFAOYSA-N	198.222	0.749	0	50	ACAA	
C[C@@H]1CNC[C@@H](C)N1C	22910951	QHVYJSBQXIIROJ-RNFRBKRXSA-N	128.219	0.298	0	50	ACAA	in-vitro
CC(C)n1ccnc1CO	26473924	KPVALOXOWYHUNU-UHFFFAOYSA-N	140.186	0.956	0	50	ACAA	in-vitro
O[C@H]1CCCOC1	37594163	BHDLTOUYJMTTTM-YFKPBYRVSA-N	102.133	0.158	0	50	ACAA	in-vitro
O=Cc1cnc2c(O)cccn12	38537059	WIVSAAVIODAVRH-UHFFFAOYSA-N	162.148	0.852	0	50	ACAA	in-vitro
CCCCNC(=O)CNCC	44288809	CJMHQOWLQPPKBG-UHFFFAOYSA-N	158.245	0.512	0	50	ACAA	
OCc1ccc2c(c1)CNCCO2	47218777	LHGNLBBGAOCRJB-UHFFFAOYSA-N	179.219	0.661	0	50	ACAA	in-vitro
OC1CN(C2CCCC2)C1	67425168	FNAYMOBMZYNSPJ-UHFFFAOYSA-N	141.214	0.606	0	50	ACAA	in-vitro
FC(F)(F)[C@H]1CNCCO1	68576387	OVAZCYUQNNFOKS-SCSAIBSYSA-N	155.119	0.537	0	50	ACAA	in-vitro
CC[C@@](C)(N)c1nc(C)no1	86798070	VUYZHZVVPAQDRU-SSDOTTSWSA-N	155.201	0.962	0	50	ACAA	
CC1(C)OCC[C@H]1N	115940840	OFBKKJZMUHQYIN-RXMQYKEDSA-N	115.176	0.513	0	50	ACAA	in-vitro
O=c1[nH]ncc2ncsc12	139306788	SIQKVGBFBMOPTO-UHFFFAOYSA-N	153.166	0.380	0	50	ACAA	
Cn1cccc1C(=O)NC1CSC1	585130722	ADTMNWNPMZSQDT-UHFFFAOYSA-N	196.275	0.870	0	50	ACAA	
NC[C@H]1C[C@@H](n2cncn2)C1	1857779417	PWQFWTMOGJDMLO-KNVOCYPGSA-N	152.201	0.188	0	50	ACAA	
CN[C@H]1CCc2c[nH]nc2C1	2325799005	NLSADDNBPRLSIA-ZETCQYMHSA-N	151.213	0.486	0	50	ACAA	
CNC(=O)N1CCCCC1	394097	BSOVIALCHYCZQT-UHFFFAOYSA-N	142.202	0.812	0	50	ACAA	
CCC(N)(CC)C(=O)O	1602523	KWOMLHIFHFWBSB-UHFFFAOYSA-N	131.175	0.589	0	50	ACAA	biogenic,in-vitro
Cc1nc(N)nc(=S)[nH]1	2034672	SBTXDBYYCGHGLK-UHFFFAOYSA-N	142.187	0.425	0	50	ACAA	
Cn1cnnc1Br	6072449	PYMVKLCRJYMSGC-UHFFFAOYSA-N	161.990	0.578	0	50	ACAA	
Cc1ccnn1C[C@@H](C)CN	12357756	WEWJHEAREKLINN-ZETCQYMHSA-N	153.229	0.786	0	50	ACAA	
O=C(N1CCCNCC1)C(F)(F)F	19092555	YYHQTRXNMLTEBR-UHFFFAOYSA-N	196.172	0.371	0	50	ACAA	in-vitro
Cc1ncsc1CN	19415990	UGNFDYLWMWQMPR-UHFFFAOYSA-N	128.200	0.910	0	50	ACAA	
CC[C@@H](C)S(=O)(=O)CC(=O)O	20217363	CINIKHKFACTWOO-RXMQYKEDSA-N	180.225	0.284	0	50	ACAA	
CCN(C)CCNC	21953164	KQNNOGJHLWDFHO-UHFFFAOYSA-N	116.208	0.158	0	50	ACAA	in-vitro
CCN1CC[C@H](N)C1	33426858	GOLVGZOPWLLUSF-LURJTMIESA-N	114.192	0.039	0	50	ACAA	in-vitro
N[C@H](CO)Cc1cccc(F)c1	33852986	ZALRUTRFOXROOU-VIFPVBQESA-N	169.199	0.688	0	50	ACAA	
O[C@@H]1CCN(c2ccnc(Cl)n2)C1	38579660	DLZHVZSXNBBQKW-ZCFIWIBFSA-N	199.641	0.701	0	50	ACAA	in-vitro
CO[C@@H](C)c1nnc(N)s1	39140541	VZQPBOQSEQUOBJ-VKHMYHEASA-N	159.214	0.828	0	50	ACAA	in-vitro
CCCCCNCCNC	39712239	SYFHKIGUPPJUMS-UHFFFAOYSA-N	144.262	0.986	0	50	ACAA	
NCc1nc(C(F)(F)F)n[nH]1	72236532	MWAFEMVKTCQEFP-UHFFFAOYSA-N	166.106	0.282	0	50	ACAA	in-vitro
C1C[C@@H]2CCO[C@H]2CN1	76571598	ADAVWIVNHOHLGV-RQJHMYQMSA-N	127.187	0.385	0	50	ACAA	
CCOC(=O)[C@@H]1CC[C@H](N)C1	78210732	GBSHHLOUZFKHSC-RQJHMYQMSA-N	157.213	0.677	0	50	ACAA	in-vitro
CCOC(=O)C1[C@H]2CC(=O)C[C@H]12	100676307	KWLBCWQUIUVLCR-BQBZGAKWSA-N	168.192	0.775	0	50	ACAA	in-vitro
O=C1C=C(O)[C@@H]2[C@H]3CC[C@@H](O3)[C@H]12	104298709	KTJBNTLXOQVJBE-BGZDPUMWSA-N	166.176	0.805	0	50	ACAA	
C[C@@H]1CC[C@@H](CN)NC1	144051493	IYYBNLPPLIPEOM-RQJHMYQMSA-N	128.219	0.333	0	50	ACAA	
CN1CCC[C@]1(C)CO	147716515	JJORCXGBWIYVCK-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	
Nc1ccc([C@H]2NC(=O)NC2=O)cc1	166726616	MFHKSNGMTRHCHM-SSDOTTSWSA-N	191.190	0.149	0	50	ACAA	
Cc1[nH]c(=O)[nH]c(=O)c1C(F)(F)F	203840364	FQOBVYMVJCJZPC-UHFFFAOYSA-N	194.112	0.390	0	50	ACAA	
Nc1ncc(O)cc1F	238695364	NHOMGHXHOAJXSL-UHFFFAOYSA-N	128.106	0.509	0	50	ACAA	in-vitro
CC1(C)C[C@](C)(CO)CN1	1857783109	QNAMZYYRIXMUNK-QMMMGPOBSA-N	143.230	0.757	0	50	ACAA	
O[C@@H]1CCN[C@H]2CCCC[C@H]21	128696	MLQARXBFLAEGNM-HRDYMLBCSA-N	155.241	0.899	0	50	ACAA	in-vitro
COc1cc(N)ncn1	152324	VELRBZDRGTVGGT-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	
COC(=O)CC(=O)c1cccnc1	153836	JUQKVXRLRKKRPL-UHFFFAOYSA-N	179.175	0.827	0	50	ACAA	
COc1ccc(C(=O)CO)cc1	169340	YTOKFOPFITZGDM-UHFFFAOYSA-N	166.176	0.870	0	50	ACAA	in-vitro
Cc1cnc(CN)cn1	2243903	MPBCUCGKHDEUDD-UHFFFAOYSA-N	123.159	0.244	0	50	ACAA	in-vitro
O=C(O)c1cccc(CO)c1	6092332	UOKBFIOAEPCADP-UHFFFAOYSA-N	152.149	0.877	0	50	ACAA	in-vitro
Nc1ccn2ccnc2c1	18559911	IHFZRBQSSDQVOD-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
COC(=O)CCNC1CCOCC1	36304632	PGIDVGDAPLULBT-UHFFFAOYSA-N	187.239	0.318	0	50	ACAA	in-vitro
NC1CCN([C@H]2CCC[C@H]2O)CC1	37689486	KSEWRJQNDCCSEU-VHSXEESVSA-N	184.283	0.323	0	50	ACAA	
CN1CCC[C@]2(CCNC2)C1=O	54956964	GDSSVYWSZYKWQL-SECBINFHSA-N	168.240	0.218	0	50	ACAA	in-vitro
Nc1cnn(C2CCNCC2)c1	83119310	JPOSFUVFOJECKE-UHFFFAOYSA-N	166.228	0.390	0	50	ACAA	
Cc1cnc(NN)c(N)c1	95494839	WGZIEQDVBHICAC-UHFFFAOYSA-N	138.174	0.258	0	50	ACAA	
COC1(CCO)CCC1	196732196	HPJUHUIVVYLGSA-UHFFFAOYSA-N	130.187	0.938	0	50	ACAA	in-vitro
Cc1nnccc1CO	202035820	GIUUZOKRIHRIRE-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	
CC(C)C(=O)NC[C@]1(C)CCNC1	238195545	OFJRDTGSUHJIEU-SNVBAGLBSA-N	184.283	0.758	0	50	ACAA	
CCN1CC[C@H](N)C[C@H]1C	238856503	WBNBVPLRUBLMRL-SFYZADRCSA-N	142.246	0.818	0	50	ACAA	in-vitro
CO[C@@H]1CCN[C@@H]1C	257838670	MYIPSYQOUBCKFD-PHDIDXHHSA-N	115.176	0.383	0	50	ACAA	
NC[C@@H]1CCc2nc(C(=O)O)cn2C1	1875330937	IXMDGRIAMQBXIW-LURJTMIESA-N	195.222	0.102	0	50	ACAA	
COC(=O)CNC(C)(C)C	159896	CYEJIYSGYKMEHD-UHFFFAOYSA-N	145.202	0.548	0	50	ACAA	in-vitro
NNc1cccc(C(=O)O)c1	1506736	VBYDSMBICNUTKN-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
OCCNCc1ccccn1	1769282	VLMNYMSCQPXJDR-UHFFFAOYSA-N	152.197	0.164	0	50	ACAA	
NCCCn1nnc2ccccc21	4269025	YTTOVIWXZJVEQO-UHFFFAOYSA-N	176.223	0.780	0	50	ACAA	
CC(=O)Cn1cccn1	4299148	VEHXUIISDCBVKJ-UHFFFAOYSA-N	124.143	0.472	0	50	ACAA	in-vitro
c1cnc2n[nH]nc2c1	5117290	VQNDBXJTIJKJPV-UHFFFAOYSA-N	120.115	0.353	0	50	ACAA	in-vitro
Cc1nn2c(N)csc2nc1=O	5555625	BCSQOCJZQYFKBZ-UHFFFAOYSA-N	182.208	0.042	0	50	ACAA	in-vitro
NCc1ccc(-n2cncn2)cc1	19089744	WJLYNSNEGTXEFD-UHFFFAOYSA-N	174.207	0.726	0	50	ACAA	in-vitro
CC12CN3CN(C1)CC(C)(C3)C2	19323033	NQXCSESBQRVSNS-UHFFFAOYSA-N	166.268	0.991	0	50	ACAA	biogenic
CCNCC(=O)N[C@@H](C)CC	19392356	FAEKBPLMCDFDLG-ZETCQYMHSA-N	158.245	0.511	0	50	ACAA	
NNCC1CCCC1	19394097	JJTPAWVDTZOKNB-UHFFFAOYSA-N	114.192	0.640	0	50	ACAA	in-vitro
O=C(O)CCCn1cccn1	19399972	PQTCGHYOOHMITR-UHFFFAOYSA-N	154.169	0.748	0	50	ACAA	in-vitro
Cn1ccnc1CCC(=O)O	20445535	CGLYLGHRBZZCJA-UHFFFAOYSA-N	154.169	0.437	0	50	ACAA	in-vitro
CC[C@H](CN)N(C)CC	23094250	NFEMRESATTWNAD-SSDOTTSWSA-N	130.235	0.675	0	50	ACAA	in-vitro
c1cc2c(cn1)OCCN2	24190271	AMSFZNPHLRKOIB-UHFFFAOYSA-N	136.154	0.886	0	50	ACAA	in-vitro
O=C1CCC[C@@H]1CO	38233797	VUFAQJGFNIATIT-RXMQYKEDSA-N	114.144	0.348	0	50	ACAA	
CC[C@H]1C[C@H]1N	39348470	GAZWKJNMLLGPKV-CRCLSJGQSA-N	85.150	0.744	0	50	ACAA	
FC[C@H]1CCCN1	40449171	WMCKMBIRRGZGLE-RXMQYKEDSA-N	103.140	0.708	0	50	ACAA	in-vitro
NCc1ccc(-c2nnn[nH]2)cc1	42191790	HHCVLPTVTHFBQL-UHFFFAOYSA-N	175.195	0.325	0	50	ACAA	in-vitro
[O-][n+]1cccc2[nH]ccc21	44831684	HULGTKORTOGPHW-UHFFFAOYSA-N	134.138	0.801	0	50	ACAA	
OCC1C2CC=CCC1C2CO	45072010	YAEMKXNAQASIRO-UHFFFAOYSA-N	168.236	0.799	0	50	ACAA	
C1C[C@@]2(CCO2)CN1	72194284	HCYLFYASAYLVBO-ZCFIWIBFSA-N	113.160	0.139	0	50	ACAA	in-vitro
O=C1NCCNC12CCCCC2	95481219	NPGCDXDRKGAHMU-UHFFFAOYSA-N	168.240	0.409	0	50	ACAA	in-vitro
CN(C)N(C)C	95777442	DHBZRQXIRAEMRO-UHFFFAOYSA-N	88.154	0.025	0	50	ACAA	
O=C1[C@H]2C=C[C@H]1[C@H]1C=C[C@H]2C1=O	100994317	PAVIIQXVNURCKC-ODANAHCNSA-N	160.172	0.743	0	50	ACAA	
Nc1[nH]ncc1F	221586890	ORLRTNMBWQIKSI-UHFFFAOYSA-N	101.084	0.131	0	50	ACAA	
CC(C)n1nc(C(=O)O)cc1C(=O)O	238187956	RTBDNFGYCLSVKQ-UHFFFAOYSA-N	198.178	0.860	0	50	ACAA	
C[C@H](O)[C@@H]1CCCC[C@H]1O	245228279	MVYIQVQYQBTWRR-BIIVOSGPSA-N	144.214	0.918	0	50	ACAA	in-vitro
O=C(O)Cc1ccc2[nH]nc(O)c2c1	257891759	XFHCLXCNPXVNJP-UHFFFAOYSA-N	192.174	0.896	0	50	ACAA	
NC(=O)[C@@H]1C[C@H]1C1CCC1	306199301	ZRPHTDNYTXOCRM-NKWVEPMBSA-N	139.198	0.908	0	50	ACAA	
N[C@@]12CCCC[C@@H]1NC(=O)C2	685944179	WUOJZWVDFYJWDP-POYBYMJQSA-N	154.213	0.146	0	50	ACAA	
NCc1cc2n(n1)CC(F)(F)CO2	1772718273	JRXLUJLXPAGNIX-UHFFFAOYSA-N	189.165	0.370	0	50	ACAA	
C[C@H]1NC(=O)[C@H](C2CCCC2)NC1=O	1875290170	CEYFXHVPJMFNAS-SVRRBLITSA-N	196.250	0.180	0	50	ACAA	
COc1cc([C@H](O)C(=O)O)ccc1O	155973	CGQCWMIAEPEHNQ-QMMMGPOBSA-N	198.174	0.519	0	50	ACAA	aggregator,endogenous,in-man
CNS(=O)(=O)c1cccs1	249469	CTIGHRXLNNYNGU-UHFFFAOYSA-N	177.250	0.656	0	50	ACAA	in-vitro
C[C@H]1CNC[C@H](C)O1	388173	HNVIQLPOGUDBSU-WDSKDSINSA-N	115.176	0.383	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCCC1=O	388460	JEENWEAPRWGXSG-ZCFIWIBFSA-N	156.181	0.919	0	50	ACAA	in-vitro
C[C@H]1COC(=O)O1	1481909	RUOJZAUFBMNUDX-VKHMYHEASA-N	102.089	0.542	0	50	ACAA	in-man
OCCCNCc1ccccn1	1692503	UTTDICFUEAFWJV-UHFFFAOYSA-N	166.224	0.554	0	50	ACAA	in-vitro
C[C@@H]1C[C@H]1C(=O)O	1766070	AYEGPMGNMOIHDL-QWWZWVQMSA-N	100.117	0.727	0	50	ACAA	in-vitro
Cc1ccc([C@@H](O)CN)cc1	2529129	JHBXVBYRGVHEAH-VIFPVBQESA-N	151.209	0.987	0	50	ACAA	in-vitro
O=C(O)c1cc(=O)nc2sccn12	3030973	JNYBSNXHAWFFFZ-UHFFFAOYSA-N	196.187	0.454	0	50	ACAA	
C/C(=C/C(=O)O)C(=O)O	3860287	HNEGQIOMVPPMNR-IHWYPQMZSA-N	130.099	0.102	0	50	ACAA	endogenous,in-man
CCCSc1ncnc(N)n1	20595762	VKGHXHORCDZTMY-UHFFFAOYSA-N	170.241	0.956	0	50	ACAA	
O=Cc1n[nH]c2ncccc12	24553736	INXAQTGUMZSHQY-UHFFFAOYSA-N	147.137	0.770	0	50	ACAA	in-vitro
Nc1c[nH]cc(Br)c1=O	39961304	DMZVRJHJGBNINH-UHFFFAOYSA-N	189.012	0.720	0	50	ACAA	in-vitro
Nc1ccc(O)cn1	51951624	ZTWYBFHLUJUUDX-UHFFFAOYSA-N	110.116	0.369	0	50	ACAA	in-vitro
c1cnc2c(n1)CNC2	51971752	GSIQLKOFXMCKNK-UHFFFAOYSA-N	121.143	0.080	0	50	ACAA	in-vitro
O=Cc1cc(C(=O)O)ccn1	82046548	JNVLSIKRVYZKBP-UHFFFAOYSA-N	151.121	0.592	0	50	ACAA	in-vitro
NCc1ccc2c(c1)S(=O)(=O)CC2	82910416	ILRFVMUJNYMFHT-UHFFFAOYSA-N	197.259	0.475	0	50	ACAA	
O=C(O)C[C@@H]1CC[C@H](O)C1	88189708	IKGUMJUGKJCELW-RITPCOANSA-N	144.170	0.622	0	50	ACAA	in-vitro
C1NCC12CC1(COC1)C2	96024439	HLZVUCUJMADHLE-UHFFFAOYSA-N	139.198	0.386	0	50	ACAA	
C[C@@H](C(=O)O)c1ccc(C(N)=O)cc1	98181578	MUWUEBLDZNJSQR-ZCFIWIBFSA-N	193.202	0.974	0	50	ACAA	
N[C@H]1CC[C@@H](C(=O)O)CC1	100004965	DRNGLYHKYPNTEA-IZLXSQMJSA-N	143.186	0.589	0	50	ACAA	in-vitro
COC(=O)/C=C(\C)O	100076582	DHVOJYDALVUWPZ-ONEGZZNKSA-N	116.116	0.621	0	50	ACAA	in-vitro
C[C@@H]1C(=O)[C@@H]2[C@@H]1C(C)(C)S2(=O)=O	101036143	MLAJVNIJHVOVTR-BFHQHQDPSA-N	188.248	0.397	0	50	ACAA	
COC(=O)c1ncc(O)cc1F	144536642	SYXBJKVPEHXUEI-UHFFFAOYSA-N	171.127	0.713	0	50	ACAA	in-vitro
NC1([C@H]2CCCO2)CC1	203585416	QVGRCGXYNGXAML-ZCFIWIBFSA-N	127.187	0.657	0	50	ACAA	
NC(=O)[C@@H]1CCN[C@@H](C2CC2)C1	215432527	SDUBAAXBZBRBRR-HTQZYQBOSA-N	168.240	0.250	0	50	ACAA	
O[C@]12CCCC[C@@]1(O)CNCC2	258111959	YZQCMTNTVYTSRB-DTWKUNHWSA-N	171.240	0.016	0	50	ACAA	
O=c1[nH]nnn1-c1cccc(F)c1	261508560	UQRJCIVXFYCUDV-UHFFFAOYSA-N	180.142	0.095	0	50	ACAA	
CC1(C)C[C@H]1C(=O)N[C@@H]1CC[C@H]1O	306328929	YRLUNEOYBCUEHJ-XLPZGREQSA-N	183.251	0.672	0	50	ACAA	
O=C(O)[C@H]1CC2(CCN1)CC2	575631051	NBUCCWJVPXAUHG-ZCFIWIBFSA-N	155.197	0.603	0	50	ACAA	
CC1(C)CN(CC2CC2)C(=O)CCN1	601012544	JKPHRLKTBMGJAX-UHFFFAOYSA-N	196.294	0.997	0	50	ACAA	
Oc1cc(O)c(F)nc1F	606241673	UTYYQBQQSJGYAM-UHFFFAOYSA-N	147.080	0.771	0	50	ACAA	
CC12CC(C(=O)O)(CO1)C2	714076005	GQRHKAYBOYJXEJ-UHFFFAOYSA-N	142.154	0.640	0	50	ACAA	
CN1CC[C@@](O)([C@H](N)C(C)(C)C)C1	958528509	PGWQSZJURPMCDQ-SCZZXKLOSA-N	186.299	0.426	0	50	ACAA	
O=C(O)C[C@H]1CNCC2(CCC2)O1	1772799676	BYLWERGVLXRGMI-ZETCQYMHSA-N	185.223	0.372	0	50	ACAA	
OCCCCCCO	1555566	XXMIOPMDWAUFGU-UHFFFAOYSA-N	118.176	0.531	0	50	ACAA	in-vivo,metabolite
CCCNC(=O)[C@@H]1CCCN1	2643987	ITPBGPDKSKEXEA-ZETCQYMHSA-N	156.229	0.265	0	50	ACAA	in-vitro
OCc1ccccc1CO	3861341	XMUZQOKACOLCSS-UHFFFAOYSA-N	138.166	0.671	0	50	ACAA	in-vitro
CS(=O)(=O)n1cccc1	14218689	ZNRLSDRSVBEBMA-UHFFFAOYSA-N	145.183	0.296	0	50	ACAA	in-vitro
CN(C)C(=O)[C@@H]1CCCNC1	19409662	KLSDFCJMDZZDKK-SSDOTTSWSA-N	156.229	0.074	0	50	ACAA	in-vitro
CCC(CC)NC(=O)CNC	19517755	RRKPAOCLCFWPRU-UHFFFAOYSA-N	158.245	0.511	0	50	ACAA	
Nc1cnc2cnccn12	26042381	BKDDBTSRIQDISJ-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
CN(C)c1cc(N)ccn1	39052040	MTQLMFXHGFWFIX-UHFFFAOYSA-N	137.186	0.730	0	50	ACAA	in-vitro
O=c1c(F)c[nH]c2[nH]ccc12	39961354	AQUOCUZXCLCYDQ-UHFFFAOYSA-N	152.128	0.995	0	50	ACAA	in-vitro
CCOc1cc(N)no1	42684515	AHICMKLBYCHIIX-UHFFFAOYSA-N	128.131	0.656	0	50	ACAA	in-vitro
c1cc2n(n1)CCC2	64033930	LQKUERRPRLVSLZ-UHFFFAOYSA-N	108.144	0.829	0	50	ACAA	
C[C@@H]1CC[C@@H](CO)NC1	104604170	VYCVKOAZOFPRAY-RQJHMYQMSA-N	129.203	0.367	0	50	ACAA	
CN1CC2(CC2)C[C@H]1C(=O)O	222238351	XZAVSDIZYROBLG-LURJTMIESA-N	155.197	0.555	0	50	ACAA	
C[C@@H]1Oc2ccccc2[C@H](O)[C@H]1O	257358849	WTTBBAMWFRKZIR-JUWDTYFHSA-N	180.203	0.862	0	50	ACAA	
CCNC(=O)NCC1(N)CCCC1	656474582	ZGAFLJPCMNQLDQ-UHFFFAOYSA-N	185.271	0.577	0	50	ACAA	
C=CC(=O)N[C@@]12C[C@@H]1COC2(C)C	863947061	RLRRYGYVGHCZSZ-XCBNKYQSSA-N	181.235	0.856	0	50	ACAA	
Nc1nc(C(F)(F)C(=O)O)cs1	1535541730	PNBALRNMXYYYDO-UHFFFAOYSA-N	194.162	0.902	0	50	ACAA	
CCOC(=O)c1csnn1	106085	FBUHTNOJXVICFM-UHFFFAOYSA-N	158.182	0.715	0	50	ACAA	in-vitro
COc1cc([C@@H](O)C(=O)O)ccc1O	155974	CGQCWMIAEPEHNQ-MRVPVSSYSA-N	198.174	0.519	0	50	ACAA	aggregator,endogenous,in-vitro
CC(C)C[C@@H](NC=O)C(=O)O	402914	HFBHOAHFRNLZGN-ZCFIWIBFSA-N	159.185	0.232	0	50	ACAA	endogenous,in-vitro
O=C(N1CCCCC1)N1CCNCC1	816567	KYEVTVIFIFPALW-UHFFFAOYSA-N	197.282	0.498	0	50	ACAA	in-vitro
O=C(OCCO)c1ccc(O)cc1	1699769	GFHGEIJFEHZKHZ-UHFFFAOYSA-N	182.175	0.541	0	50	ACAA	in-vitro
CC1=CCOC1=O	2015746	VGHBEMPMIVEGJP-UHFFFAOYSA-N	98.101	0.490	0	50	ACAA	in-vitro
O=NN1C(=O)c2ccccc2C1=O	4947587	QYBUCATUCRELKA-UHFFFAOYSA-N	176.131	0.964	0	50	ACAA	
CCC1C(=O)OC(C)(C)OC1=O	5307900	WQKUXPKKSOULRP-UHFFFAOYSA-N	172.180	0.849	0	50	ACAA	in-vitro
CC(C)C(=O)N1CCC(N)CC1	12359828	LULDRPDOMFMBIC-UHFFFAOYSA-N	170.256	0.592	0	50	ACAA	in-vitro
CCCCNCCN	19370463	DFPGBRPWDZFIPP-UHFFFAOYSA-N	116.208	0.335	0	50	ACAA	in-vitro
CNC(=O)CCc1ccccc1N	20221049	SXGFVJFXFLKIKN-UHFFFAOYSA-N	178.235	0.947	0	50	ACAA	in-vitro
CC(C)[C@H](O)[C@@H](C)O	32219576	RNKURRDNOYXATR-RITPCOANSA-N	118.176	0.384	0	50	ACAA	
O=c1nc(NC2CC2)cc[nH]1	34638635	JNABZADKBGFIBM-UHFFFAOYSA-N	151.169	0.344	0	50	ACAA	
Nc1cnc(Br)nc1	38339318	BTXWPEMYVHUOPW-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	
C=C(CCCC(=O)OC)C(=O)O	43214695	DBCFEWHYIUKKQJ-UHFFFAOYSA-N	172.180	0.971	0	50	ACAA	
NCc1n[nH]c(-c2cccnc2)n1	54363742	WZMHLWGEAUJDGV-UHFFFAOYSA-N	175.195	0.325	0	50	ACAA	in-vitro
O=C(O)C1CC(O)(C(F)(F)F)C1	57219019	PNVQKVUOLHLJTL-UHFFFAOYSA-N	184.113	0.774	0	50	ACAA	in-vitro
CC(C)NS(=O)(=O)N1CCCC1	62063793	RUHWAWJHPSIVNG-UHFFFAOYSA-N	192.284	0.325	0	50	ACAA	
C1COC2(CNCC23CC3)O1	95698968	IVJLQSOJUNXMDA-UHFFFAOYSA-N	155.197	0.113	0	50	ACAA	in-vitro
CN1CCC[C@H]2NCCC[C@H]21	95742613	TYDLYZLEIVJSSX-RKDXNWHRSA-N	154.257	0.833	0	50	ACAA	
CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	101365645	GRFVWXQJEITYKK-XUTVFYLZSA-N	195.218	0.169	0	50	ACAA	
CCN(CC)C1CC(O)C1	123651050	SCKKPONYMVIBGI-UHFFFAOYSA-N	143.230	0.852	0	50	ACAA	
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	144714026	AIMKQBORRFFXGP-RULNZFCNSA-N	198.218	0.906	0	50	ACAA	
COc1ncnc(Cl)n1	166696433	KPEOKBQBLONYFS-UHFFFAOYSA-N	145.549	0.534	0	50	ACAA	
O=C(O)C12CCC(C(=O)O)(C1)C2	216559918	PIFLRCNRXDHGOK-UHFFFAOYSA-N	170.164	0.716	0	50	ACAA	
C1CCN2C[C@@H]3CNC[C@H]3[C@H]2C1	242400302	ATTNTEJBTCFFOL-IVZWLZJFSA-N	166.268	0.690	0	50	ACAA	in-vitro
CC1=C[C@@H](C)NC(=O)[C@@H]1C(=O)O	261365607	UCDBMPRNJFGNDB-PHDIDXHHSA-N	169.180	0.152	0	50	ACAA	
CON(C)C(=O)C(=O)OC(C)(C)C	388596974	DCSBEGCJZBZJIG-UHFFFAOYSA-N	189.211	0.348	0	50	ACAA	
CC1(C)CO[C@@H](CN)C1	536957276	FGMROLGKGHSPFK-ZCFIWIBFSA-N	129.203	0.760	0	50	ACAA	
O=C(O)c1ncc([C@@H]2CCOC2)cn1	675070000	OCMHZYOGCMFWJI-ZCFIWIBFSA-N	194.190	0.679	0	50	ACAA	
C[C@H]1C[C@H](CN)CCS1(=O)=O	1772716931	HTJHILIKRMXLKR-NKWVEPMBSA-N	177.269	0.158	0	50	ACAA	
NC[C@]1(F)CC[C@H](CO)CC1	1857778160	IAWMAZWWRCSFLT-ZKCHVHJHSA-N	161.220	0.836	0	50	ACAA	
CCOC(=O)c1cc(C)nn1C	166539	ZYSGPOXVDOROJU-UHFFFAOYSA-N	168.196	0.905	0	50	ACAA	in-vitro
Nn1nnnc1Nc1ccccc1	282566	SFOKIBXOKFIPKT-UHFFFAOYSA-N	176.183	0.131	0	50	ACAA	
Cc1ccc[n+](CCC(N)=O)c1	393589	KAVXESIZERXXJA-UHFFFAOYSA-O	165.216	0.158	0	50	ACAA	
NC(=O)COc1ccccc1C=O	2578537	JSODEWAZLVCBBV-UHFFFAOYSA-N	179.175	0.363	0	50	ACAA	in-vitro
CC(=O)Nc1ncccc1C(=O)O	2583404	KRKPMLZTPRQPTR-UHFFFAOYSA-N	180.163	0.738	0	50	ACAA	
CN(C)[C@H](CO)[C@H](O)c1ccccc1	4823966	UMSLXKMPZZNDCQ-GHMZBOCLSA-N	195.262	0.643	0	50	ACAA	
CCO[C@H]1CCCNC1	6350787	RYNGVDXHFTWXDH-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
Cc1ncnc(CN(C)C)c1O	22135294	DKEOWYRPURYCCT-UHFFFAOYSA-N	167.212	0.552	0	50	ACAA	
CCOC(=O)N1CCC(=O)[C@@H]1C	34338961	HKZJUBGKXUDTKX-LURJTMIESA-N	171.196	0.806	0	50	ACAA	
O=C1CO[C@H](c2ccccc2)CN1	39220737	RTQVWPLQBMKYGK-VIFPVBQESA-N	177.203	0.874	0	50	ACAA	in-vitro
OCc1nccc2c1CCO2	165294558	HNEXLMRBHGLUBP-UHFFFAOYSA-N	151.165	0.509	0	50	ACAA	
O=C1C[C@H]2CC[C@@H](CN1)S2	196258532	NWIQYRZODMFCAC-RITPCOANSA-N	157.238	0.771	0	50	ACAA	in-vitro
O=C(O)c1cn[nH]c1[C@@H]1CCCO1	238688716	NNAGWVJAESEBCH-LURJTMIESA-N	182.179	0.959	0	50	ACAA	
CN1CCC(O[C@H]2CCNC2)CC1	252532957	FOFLBPLTBITLGX-JTQLQIEISA-N	184.283	0.459	0	50	ACAA	
CC1(C)CN[C@H](C(=O)O)COC1	257971379	IHXSYBXPTIJYMG-LURJTMIESA-N	173.212	0.086	0	50	ACAA	
COC(=O)N1C[C@H]2CC[C@H]1[C@@H](N)C2	306384656	ZNARIJZRRURANQ-FXQIFTODSA-N	184.239	0.564	0	50	ACAA	
C[C@@H]1CN(CC(N)=O)CCC1(F)F	307729347	FVXZVDCSJVVKLV-ZCFIWIBFSA-N	192.209	0.449	0	50	ACAA	
Nc1ncc(C(=O)[C@@H]2CCOC2)s1	950757385	YKBCYKQUNXYUCI-RXMQYKEDSA-N	198.247	0.945	0	50	ACAA	
Cc1ncncc1N	1562392	DQNDDUOCVSWTOW-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
CCNCC	1661184	HPNMFZURTQLUMO-UHFFFAOYSA-N	73.139	0.616	0	50	ACAA	endogenous,in-man
CNCc1ccccn1	1691719	OOTKJPZEEVPWCR-UHFFFAOYSA-N	122.171	0.801	0	50	ACAA	in-vitro
CC1(C)C(=O)C[C@@H]1C(=O)O	1713080	MGZMYBGVLXPPOG-SCSAIBSYSA-N	142.154	0.686	0	50	ACAA	in-vitro
C[C@H]1NCCC[C@@H]1C(=O)O	2527161	LAWPBIIDJCWFFN-RITPCOANSA-N	143.186	0.459	0	50	ACAA	
O=C(O)c1c(O)ccc(O)c1C(=O)O	4829199	UDKMUSGWGWZJBZ-UHFFFAOYSA-N	198.130	0.494	0	50	ACAA	
Cc1ccc[nH]c1=O	8580061	MVKDNXIKAWKCCS-UHFFFAOYSA-N	109.128	0.683	0	50	ACAA	in-vitro
Nc1ccc(C2=NCCN2)cn1	16123879	OQNXJRHACUNVJJ-UHFFFAOYSA-N	162.196	0.014	0	50	ACAA	
Cc1nc(C)n([C@@H](C)CO)n1	19092842	NMMHSVSXQKZFIU-YFKPBYRVSA-N	155.201	0.448	0	50	ACAA	in-vitro
Cc1cnc(F)nc1	22016534	WLPVVMIDSRQUGZ-UHFFFAOYSA-N	112.107	0.924	0	50	ACAA	in-vitro
Nc1ccn(-c2ccccc2)c(=O)n1	34449859	KUFLGYCCOQGBEK-UHFFFAOYSA-N	187.202	0.815	0	50	ACAA	
CC(=O)CN1CCCC1	34743443	YZZYFRBPGIXHPD-UHFFFAOYSA-N	127.187	0.671	0	50	ACAA	endogenous,in-man
N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2	100219000	HMPCLMSUNVOZLH-WSXYFGSUSA-N	167.252	0.885	0	50	ACAA	
O=C1[C@@H]2[C@H]3C(=O)[C@@H]4[C@@H]1[C@@H]1[C@@H]2C=C[C@H]3[C@@H]41	104291689	QRAUHJYDFILDKP-QNLJPFBKSA-N	186.210	0.678	0	50	ACAA	
CC(=O)NC[C@]1(C)CCNC1	118525300	LICSLEKHOUAZJN-MRVPVSSYSA-N	156.229	0.122	0	50	ACAA	
COC(=O)[C@H]1CCCC(=O)N1C	169805671	GLXXVTTTXQNAHY-ZCFIWIBFSA-N	171.196	0.170	0	50	ACAA	in-vitro
C[Si](C)(C)N1CCNCC1	169888294	KJIIRNRRFVPFJZ-UHFFFAOYSA-N	158.321	0.727	0	50	ACAA	
CN(C)[C@@H]1CC[C@H]1N	211971826	WOVCKCWRYAHUDR-PHDIDXHHSA-N	114.192	0.038	0	50	ACAA	
COCCN1CCC(C)(N)CC1	218873908	VMIAUQPQOHHGBM-UHFFFAOYSA-N	172.272	0.446	0	50	ACAA	
CCOC(=O)[C@@H]1CC(=O)NC1(C)C	238795438	RTJMCQIURDNLKS-LURJTMIESA-N	185.223	0.464	0	50	ACAA	
C[C@](N)(CO)CCF	521399518	QMPGSVMYTGICDU-RXMQYKEDSA-N	121.155	0.056	0	50	ACAA	
COc1cc(OC)cc(C(N)=O)c1	161726	YTLRWVNYANKXOW-UHFFFAOYSA-N	181.191	0.803	0	50	ACAA	in-vitro
COC(=O)c1csc(N)n1	368945	WYVZZWKIKAKUKV-UHFFFAOYSA-N	158.182	0.512	0	50	ACAA	in-vitro
CCN(CC)CCCNC(C)=O	1649044	BTNPACQCCDWODV-UHFFFAOYSA-N	172.272	0.854	0	50	ACAA	
Nc1nc(N)nc(-c2ccccc2)n1	4428660	GZVHEAJQGPRDLQ-UHFFFAOYSA-N	187.206	0.703	0	50	ACAA	in-vitro
CC1(C)[C@@H](C(N)=O)CC[C@@]1(C)C(=O)O	5447400	NPCHNZVQOCCEIW-LDWIPMOCSA-N	199.250	0.999	0	50	ACAA	in-vitro
C[C@@H](CN(C)C)C(=O)O	19092759	JZRKIWQSOIPFET-YFKPBYRVSA-N	131.175	0.269	0	50	ACAA	
O=c1[nH]c2cc(O)ccc2o1	34892763	QBUICLNAZOIKFL-UHFFFAOYSA-N	151.121	0.827	0	50	ACAA	in-vitro
COc1cc(CO)cnc1OC	35270396	KIVYXUFPTQJWKK-UHFFFAOYSA-N	169.180	0.591	0	50	ACAA	in-vitro
Cn1cnc2cc(N)cnc21	38534119	KMNNVCWSIWTUSL-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	in-vitro
Nc1cnc2c(c1)CCCO2	66054468	MJJRLQPCPOHTQY-UHFFFAOYSA-N	150.181	0.989	0	50	ACAA	in-vitro
OCC1CC2(C1)OCCO2	90727739	LJVOOONKTBAYNA-UHFFFAOYSA-N	144.170	0.132	0	50	ACAA	in-vitro
O=C(OCc1ccccc1)[C@H](O)CO	97757570	RDONDBREQKWFBL-SECBINFHSA-N	196.202	0.083	0	50	ACAA	
NCc1n[nH]c(Br)n1	98213441	PZOVWMAJFNVDFJ-UHFFFAOYSA-N	177.005	0.026	0	50	ACAA	in-vitro
C[C@]1(C(=O)O)C[C@H](N)C1	101725130	BGWPVFAAAKGBOU-DTXYKFKXSA-N	129.159	0.198	0	50	ACAA	
NC(=O)c1cccc(C=O)c1F	167421618	SKMPOVXBFBIDEE-UHFFFAOYSA-N	167.139	0.737	0	50	ACAA	
COC(=O)[C@@H]1NO[C@@H]2CCC[C@@H]21	169472332	XBBSPRCTYYRCPN-RRKCRQDMSA-N	171.196	0.232	0	50	ACAA	
COC(=O)[C@@](N)(C1CC1)C(F)(F)F	257841254	MFHBTUPGKIQGDD-LURJTMIESA-N	197.156	0.829	0	50	ACAA	
C[C@@H]1C[C@@H]1C(=O)NC[C@H]1CCCO1	307012957	LHIPENYIQJIJCF-HLTSFMKQSA-N	183.251	0.938	0	50	ACAA	
NCc1cc2n(n1)CC1(CCC1)CO2	521396041	LSUDFOOUCVWUOB-UHFFFAOYSA-N	193.250	0.905	0	50	ACAA	
C[C@H]1CNCc2c[nH]nc2C1	675049988	FAUZOEOMBAPFKI-ZCFIWIBFSA-N	151.213	0.692	0	50	ACAA	
CC(C)[C@@H](N)[C@@]1(O)COC(C)(C)C1	958527977	KCOYGBSHHOVLQW-SCZZXKLOSA-N	187.283	0.900	0	50	ACAA	
CC1(C)[C@@H](CN)C[C@H]1O	1535542607	FAGMXVLCFMWUFE-PHDIDXHHSA-N	129.203	0.352	0	50	ACAA	
N[C@@H]1CC2(CCC2)[C@@H]1O	1857783134	SRPWFDSZEDKCPO-PHDIDXHHSA-N	127.187	0.249	0	50	ACAA	
O=C1CNC(=O)N1c1ccccc1	174344	RUEGAVIENIPHGK-UHFFFAOYSA-N	176.175	0.743	0	50	ACAA	in-vitro
CCC[C@H](N)C(=O)O	391821	SNDPXSYFESPGGJ-BYPYZUCNSA-N	117.148	0.198	0	50	ACAA	endogenous,in-vivo
Cc1ccc([S@](N)=O)cc1	403365	YNJDSRPIGAUCEE-JTQLQIEISA-N	155.222	0.976	0	50	ACAA	in-vitro
Cc1nc(N)ncc1C(=O)O	2545015	DUWNUQBBVGEJPV-UHFFFAOYSA-N	153.141	0.065	0	50	ACAA	biogenic,in-vitro
CC1C(=O)OC(C)(C)OC1=O	3861493	KJMCAXYHYPDRAV-UHFFFAOYSA-N	158.153	0.459	0	50	ACAA	
O=C(O)[C@@H]1Cc2ccccc2CN1	3881715	BWKMGYQJPOAASG-VIFPVBQESA-N	177.203	0.786	0	50	ACAA	biogenic,in-vitro
C[C@H](CN)CN(C)C	6036541	DAMJSIMZZSEQRD-ZCFIWIBFSA-N	116.208	0.143	0	50	ACAA	in-vitro
N[C@H](Cc1ccccc1)[C@H](O)C(=O)O	6096602	LDSJMFGYNFIFRK-BDAKNGLRSA-N	195.218	0.002	0	50	ACAA	in-vitro
CNCCn1ccnc1C	6667697	PJPVGDRFDSHWPJ-UHFFFAOYSA-N	139.202	0.411	0	50	ACAA	in-vitro
NC[C@@H](O)c1ccccc1F	8699497	MFGOFGRYDNHJTA-MRVPVSSYSA-N	155.172	0.818	0	50	ACAA	in-vitro
O=C(NC1CC1)[C@H]1CCCNC1	19411014	OGCHRLNYITUXPD-ZETCQYMHSA-N	168.240	0.265	0	50	ACAA	in-vitro
C[C@@H](N)C(=O)NC1CCCC1	19515397	FKQVZJBUPCYIJN-ZCFIWIBFSA-N	156.229	0.392	0	50	ACAA	in-vitro
COC(=O)C[C@H]1CC[C@@H](O)C1	32223444	JKYJDPCEVAGWBX-NKWVEPMBSA-N	158.197	0.711	0	50	ACAA	in-vitro
CCCCCS(N)(=O)=O	36532606	ICFQGMYPBURXAZ-UHFFFAOYSA-N	151.231	0.465	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1CNCCN	37712834	BGPAWLMIGGUGCG-UHFFFAOYSA-N	168.244	0.075	0	50	ACAA	in-vitro
CC1(C)C[C@@H](O)[C@@H](CO)C1	45071475	WCLJXSYHQSBPIU-RNFRBKRXSA-N	144.214	0.776	0	50	ACAA	
O=CNC1CC(F)(F)C1	113654158	OESOERHHZBRGAS-UHFFFAOYSA-N	135.113	0.530	0	50	ACAA	in-vitro
CC[C@H]1CNCC(C)(C)N1	212973747	WCKZXMKECXRNEQ-ZETCQYMHSA-N	142.246	0.736	0	50	ACAA	
C=CC(=O)N1CCC([C@@H](C)O)CC1	235232084	QSFFOCPJJCAWCK-MRVPVSSYSA-N	183.251	0.792	0	50	ACAA	
COCc1n[nH]c([C@@H]2CCCCN2)n1	238855007	QCLGIFIVICYMEX-ZETCQYMHSA-N	196.254	0.766	0	50	ACAA	
CC(F)(F)CCS(N)(=O)=O	306211908	QLXUDXZGKDHONH-UHFFFAOYSA-N	173.184	0.320	0	50	ACAA	
OC[C@H]1CC2(CCC2)CN1	687762854	YAWPUSJGXXJTHJ-SSDOTTSWSA-N	141.214	0.511	0	50	ACAA	
CCC(CC)[C@@H](N)[C@@]1(O)CCOC1	958528106	JRRXOXKPDHEZMQ-NXEZZACHSA-N	187.283	0.901	0	50	ACAA	
O=C1C[C@@]2(CCN1)CC2(F)F	1535645464	AQLFCLAEARVQQD-LURJTMIESA-N	161.151	0.922	0	50	ACAA	
CN1CC=CC[C@@H]1CC(=O)O	1772717038	PGIFXPZKGVORCD-SSDOTTSWSA-N	155.197	0.721	0	50	ACAA	
CN[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1800407795	ABZIZVMEAXFMON-SPJNRGJMSA-N	155.241	0.755	0	50	ACAA	
N[C@@H]1CCNC2(CC2)C1	1857783937	RFCILLRXBLXBOT-ZCFIWIBFSA-N	126.203	0.230	0	50	ACAA	
Cc1cc(C)n(CO)n1	164630	OBENDWOJIFFDLZ-UHFFFAOYSA-N	126.159	0.450	0	50	ACAA	in-vitro
O=C1[C@H]2[C@H]3C[C@@H]1[C@H](C(=O)O)[C@H]32	389480	YUOZAHBGIJALKD-KGJVWPDLSA-N	152.149	0.152	0	50	ACAA	
CCC[C@H](N)CCO	2530280	YZOKDOZIDBMHOK-LURJTMIESA-N	117.192	0.496	0	50	ACAA	
NC(=O)C(F)(F)Cl	3880139	PSAKKOKLSDIKEK-UHFFFAOYSA-N	129.493	0.303	0	50	ACAA	
C[C@@H]1NC(=O)c2ccccc2NC1=O	4202318	LJONQULKOKMKBR-LURJTMIESA-N	190.202	0.757	0	50	ACAA	in-vitro
CCOC(=O)N1CCC(=O)C1	4255693	DQYGBMLEVQLDQC-UHFFFAOYSA-N	157.169	0.418	0	50	ACAA	in-vitro
CC[C@@](O)(C(=O)O)C(F)(F)F	4348177	HPUAIGRGCRIKGO-SCSAIBSYSA-N	172.102	0.774	0	50	ACAA	in-vitro
CC[C@H]1CCNC1=O	13755859	ZRBMHTFPJMSUDJ-YFKPBYRVSA-N	113.160	0.533	0	50	ACAA	in-vitro
CCCO[C@@H]1CCNC1	14632012	JWNBCQQQLMTPLP-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	in-vitro
NNCc1cccc(O)c1	19168421	OFKWWALNMPEOSZ-UHFFFAOYSA-N	138.170	0.356	0	50	ACAA	in-vitro
c1cc(C2CCNCC2)ncn1	19686346	NXWUMAKDYWLFIS-UHFFFAOYSA-N	163.224	0.944	0	50	ACAA	in-vitro
COC(=O)[C@]1(C)CCN(C)C1	34239368	AJHMLHHIBYJZNW-MRVPVSSYSA-N	157.213	0.501	0	50	ACAA	
C[C@H]1OC(C)(C)OC1=O	34370910	ZIGSKLATJCEJNN-SCSAIBSYSA-N	130.143	0.684	0	50	ACAA	
CS(=O)(=O)Cc1cccc(N)c1	37989432	GECSZAKQFLIPNJ-UHFFFAOYSA-N	185.248	0.813	0	50	ACAA	in-vitro
C[C@H](O)c1c[nH]cn1	39210063	IQHUZSDQPYHSAS-BYPYZUCNSA-N	112.132	0.463	0	50	ACAA	in-vitro
COC(=O)Cc1ccc(CO)cc1	39249059	LLDQUDYCTIKKFV-UHFFFAOYSA-N	180.203	0.894	0	50	ACAA	in-vitro
O=C(O)COC1CCC1	50518939	KEOSJDSSBULZBQ-UHFFFAOYSA-N	130.143	0.640	0	50	ACAA	in-vitro
CCCN1C[C@@H]2CNC[C@H]2C1	88287346	VQPNFKCQRQGJPG-IUCAKERBSA-N	154.257	0.548	0	50	ACAA	
CCOC(=O)[C@@H](O)[C@H](C)C(C)=O	202472901	UJBGDHMTJMGQQS-VDTYLAMSSA-N	174.196	0.136	0	50	ACAA	
C[C@H](CN)C(F)F	211591543	VIJYKDCSCUREMN-GSVOUGTGSA-N	109.119	0.846	0	50	ACAA	
CCCC[C@@H]1COC2(COC2)N1	238795732	PCSCKMMQICRSEJ-MRVPVSSYSA-N	171.240	0.892	0	50	ACAA	
COC[C@](C)(CC(=O)O)NC(C)=O	388734518	WEJGLGCFAMAIOP-QMMMGPOBSA-N	189.211	0.002	0	50	ACAA	
C[C@H](NC1(C(N)=O)CC1)[C@H]1CC12CC2	888095663	PVKCIHVSDPYTNJ-JGVFFNPUSA-N	194.278	0.783	0	50	ACAA	
COC(=O)C1CCS(=N)(=O)CC1	958645176	BDVVNFWAPNKFPK-UHFFFAOYSA-N	191.252	0.616	0	50	ACAA	
OCCn1c(CO)nc2ccccc21	274962	SLSAALBQLFHTMY-UHFFFAOYSA-N	192.218	0.521	0	50	ACAA	
O=C(O)CC[C@@H]1CCCNC1	1420499	FCDZOPQSMGHRMK-ZETCQYMHSA-N	157.213	0.851	0	50	ACAA	in-vitro
OC(O)C(F)(F)C(F)(F)F	5178437	BQAOCAJBGDDVSL-UHFFFAOYSA-N	166.045	0.495	0	50	ACAA	
Cc1ccnc(S(=O)(=O)O)c1	6088378	CPONZDBBPJRDSU-UHFFFAOYSA-N	173.193	0.637	0	50	ACAA	
O=C(NCCO)c1ccc(O)cc1	6092708	KSTDBMBMMLISJA-UHFFFAOYSA-N	181.191	0.114	0	50	ACAA	biogenic,in-vitro
c1[nH]nc2c1CNC2	20441133	CVRWHBCQJCUBFE-UHFFFAOYSA-N	109.132	0.013	0	50	ACAA	in-vitro
CC(C)OCCN1CCNCC1	23247910	HVZJSUVDFMFZCP-UHFFFAOYSA-N	172.272	0.317	0	50	ACAA	in-vitro
CN1CCC(OCCCN)CC1	32919547	HGEPLOCABPMNDO-UHFFFAOYSA-N	172.272	0.446	0	50	ACAA	in-vitro
C1CN[C@@H](CN2CCCC2)C1	38193752	YLBWRMSQRFEIEB-SECBINFHSA-N	154.257	0.834	0	50	ACAA	in-vitro
N#CNCc1cccnc1	38972865	SXTZUHICDMIMDK-UHFFFAOYSA-N	133.154	0.652	0	50	ACAA	
COC(=O)[C@@H]1CCC[C@H](N)C1	39088050	ZMMITUCIAZVHCG-RQJHMYQMSA-N	157.213	0.677	0	50	ACAA	
CS(=O)(=O)N1C[C@H]2CCCC[C@@H]21	45069653	VIALRGDOMSNFFU-SFYZADRCSA-N	189.280	0.820	0	50	ACAA	
O=C(c1ccc(F)cc1)C(O)O	71196119	VFIKEUWNHSLFPY-UHFFFAOYSA-N	170.139	0.319	0	50	ACAA	in-vitro
CCn1cnc(CN)c1	82522248	DQCATUYBSDRAKY-UHFFFAOYSA-N	125.175	0.362	0	50	ACAA	
Cn1cc(C(=O)O)c2nccnc21	83272620	LNTXTPZUGLUCLS-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	in-vitro
O[C@@H]1CCCC2(C1)OCCO2	95634892	PSVNKCBWGVVNNM-SSDOTTSWSA-N	158.197	0.664	0	50	ACAA	in-vitro
CN1C(=O)[C@@H](N)c2ccccc21	100023788	NZWLKZYQAQNZJK-QMMMGPOBSA-N	162.192	0.663	0	50	ACAA	in-vitro
O=C(O)[C@H]1[C@@H]2C=C[C@H]2[C@H]1C(=O)O	104280480	COOXWMGUZWYMSO-KAZBKCHUSA-N	168.148	0.204	0	50	ACAA	
COC(=O)C12CCC(O)(CC1)C2	143080441	CHVHUPRPWDQWSU-UHFFFAOYSA-N	170.208	0.855	0	50	ACAA	
C=CC(=O)NCCc1nc(C)no1	229979879	ZWYYWHMEWDBCKL-UHFFFAOYSA-N	181.195	0.223	0	50	ACAA	
CCOC(=O)Cn1cnc(Cl)n1	238854635	OQFQKRHVTRVQBO-UHFFFAOYSA-N	189.602	0.495	0	50	ACAA	
C[C@@H]1CN([C@H]2CC[C@H]2C(=O)O)CCO1	251717460	JTNPODXSHIFYSQ-HLTSFMKQSA-N	199.250	0.570	0	50	ACAA	
O=C1[C@H]2C[C@H]3O[C@H]4[C@H]2C=C[C@H]4[C@@H]13	257357422	NXSDNHMBWHSSKO-JEYRGSDZSA-N	162.188	0.775	0	50	ACAA	
O=C(O)c1[nH]ccc1F	307692773	SDDSYTXEZYTYJC-UHFFFAOYSA-N	129.090	0.852	0	50	ACAA	
COC(=O)[C@@H]1CCC(OC)=NC1	521399032	YNSXSSJFFFJWHM-ZCFIWIBFSA-N	171.196	0.614	0	50	ACAA	
NCC12CCC(CC1)CN2	885228764	MQQWWUHYPLBLHM-UHFFFAOYSA-N	140.230	0.477	0	50	ACAA	
COC[C@@H](N)[C@]1(O)CCCSC1	958528843	WONWWOISANXMJU-SFYZADRCSA-N	191.296	0.218	0	50	ACAA	
COC(=O)c1n[nH]cc1C	402175	IFXPRADXZJOPEQ-UHFFFAOYSA-N	140.142	0.505	0	50	ACAA	in-vitro
CCOC(=O)c1cncc(C(=O)O)c1	987790	GHKOMFAUZDGVHG-UHFFFAOYSA-N	195.174	0.957	0	50	ACAA	in-vitro
CSCC[C@@H](N)C(=O)O	1532766	FFEARJCKVFRZRR-SCSAIBSYSA-N	149.215	0.151	0	50	ACAA	endogenous,world
CC(=O)CCCOC=O	2381263	UUGPQIGKAFRSKA-UHFFFAOYSA-N	130.143	0.529	0	50	ACAA	
O=Cc1ccc(-c2nnn[nH]2)cc1	2574371	SRGPTCYCHZMFOR-UHFFFAOYSA-N	174.163	0.679	0	50	ACAA	
C[C@@H]1CS(=O)(=O)C[C@@H](C)C1=O	5369881	HQCHZSRNWXDSRO-PHDIDXHHSA-N	176.237	0.256	0	50	ACAA	
C1CC[C@H]2NCCO[C@H]2C1	6658109	AGYZKRGPZJEWPN-SFYZADRCSA-N	141.214	0.917	0	50	ACAA	
COc1ccc2c(=O)[nH]cnc2c1	11691806	PPGWFCHOWMFNRI-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	in-vitro
c1cnc2[nH]cnc2n1	15895404	ZKAMEFMDQNTDFK-UHFFFAOYSA-N	120.115	0.353	0	50	ACAA	
O=C(O)C(=O)NC1CCCCCC1	19093148	QLXKKNNCZQOICR-UHFFFAOYSA-N	185.223	0.910	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CN(C)CCC1=O	19938813	XZTPUNHHNWXMLJ-SSDOTTSWSA-N	185.223	0.070	0	50	ACAA	in-vitro
OC[C@H](O)c1ccoc1	39208627	JDSSSVRENSVVLU-LURJTMIESA-N	128.127	0.305	0	50	ACAA	
CCOc1cnc(C(=O)O)cn1	70582532	LQMBFTKKBNTWEF-UHFFFAOYSA-N	168.152	0.574	0	50	ACAA	in-vitro
Cc1nnc(CO)s1	72206860	LZCLPLGMVCURFT-UHFFFAOYSA-N	130.172	0.339	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC(C(=N)N)C1	76637819	WYLGGYXHNPYCNF-UHFFFAOYSA-N	199.254	0.789	0	50	ACAA	
COc1cc(CO)c(OC)c(OC)n1	78494330	LAYHLBIUZFTQRQ-UHFFFAOYSA-N	199.206	0.600	0	50	ACAA	in-vitro
COC(=O)c1ccn2nc(N)nc2c1	82729097	IPUSVZCQXUEIAE-UHFFFAOYSA-N	192.178	0.098	0	50	ACAA	
C[C@H]1OCC[C@H]1CN	86245604	NWBRGMQYVOMXEG-RITPCOANSA-N	115.176	0.370	0	50	ACAA	
Cc1c([C@H]2CNC(=O)C2)cnn1C	86553387	YOMGJTQENNBASM-SSDOTTSWSA-N	179.223	0.332	0	50	ACAA	in-vitro
FC(F)O[C@H]1CCNC1	95883981	CENPMZAOUBNUCY-BYPYZUCNSA-N	137.129	0.588	0	50	ACAA	in-vitro
Cn1nc(C(=O)O)c(C(F)(F)F)n1	114877216	JBCVZJOTIVKNSZ-UHFFFAOYSA-N	195.100	0.532	0	50	ACAA	
C[C@@H](O)C1(C)COC1	115027446	KNDIWOLRRBGYHQ-RXMQYKEDSA-N	116.160	0.404	0	50	ACAA	
COc1ccn2c(C(=O)O)nnc2c1	238368049	SEKYHASUHHNZLK-UHFFFAOYSA-N	193.162	0.436	0	50	ACAA	
CC1(C)[C@H](C(=O)O)CCS1(=O)=O	1536219841	QKJIVBAQAREUAR-YFKPBYRVSA-N	192.236	0.284	0	50	ACAA	
O=C(O)[C@@]1(Cl)CC12CCNCC2	1775956542	MAPNZNPJMVVAGC-QMMMGPOBSA-N	189.642	0.822	0	50	ACAA	
CCOC(=O)Cc1cnc(N)s1	116686	JAZQWKNSZPGYPK-UHFFFAOYSA-N	186.236	0.831	0	50	ACAA	
NC(=O)[C@H]1COc2ccccc2O1	118755	LIQWNOWUUZXEPC-MRVPVSSYSA-N	179.175	0.312	0	50	ACAA	in-vitro
O=C(O)c1cccc(-n2cnnn2)c1	198540	UNTMKIYQHROFCP-UHFFFAOYSA-N	190.162	0.361	0	50	ACAA	in-vitro
NC(=O)COc1ccccc1O	283824	IEHBKSPGKFIWET-UHFFFAOYSA-N	167.164	0.256	0	50	ACAA	in-vitro
O=C(O)c1ccnc(F)c1	1595319	JMPFWDWYGOWUFP-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
CCOC(=O)/C=C/C(=O)O	3861006	XLYMOEINVGRTEX-ONEGZZNKSA-N	144.126	0.190	0	50	ACAA	in-vitro
O=Cc1cccc(OCC(=O)O)c1	5249124	KHBBQMHTRDEPCR-UHFFFAOYSA-N	180.159	0.963	0	50	ACAA	in-vitro
O=Cc1ccc(=O)[nH]c1	8698108	BUMAFTGGYPBHHK-UHFFFAOYSA-N	123.111	0.187	0	50	ACAA	in-vitro
C[C@@H]1CCN=C(N)S1	15446575	BATVOUKHGLKDGQ-SCSAIBSYSA-N	130.216	0.827	0	50	ACAA	in-vivo
CC(=O)c1ccno1	59745625	GKUBGXGRJNAABQ-UHFFFAOYSA-N	111.100	0.877	0	50	ACAA	in-vitro
OCC1CCN([C@H]2CCCNC2)CC1	71614535	OGLSGDZTKXTITM-NSHDSACASA-N	198.310	0.443	0	50	ACAA	
Cc1cnc2ncc(C(=O)O)n2c1	89229085	JJWUTPXCSTZIST-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	148461797	IVVOCRBADNIWDM-VWDOSNQTSA-N	184.191	0.818	0	50	ACAA	in-vitro
OC[C@H]1CC2(CCC2)CO1	536957379	GIQJCVLOYMYDHS-SSDOTTSWSA-N	142.198	0.938	0	50	ACAA	
CC(C)C[C@H](N)[C@]1(O)CCCOC1	958527725	FXNAWHBUNMXPOT-UWVGGRQHSA-N	187.283	0.901	0	50	ACAA	
C=CC(=O)NCc1c(C)nnn1CC	1353215398	NCPUDDTZOKHBPO-UHFFFAOYSA-N	194.238	0.409	0	50	ACAA	
FC12CNCC(C1)C2	1772797774	WOYXGJZOQMWIFJ-UHFFFAOYSA-N	115.151	0.708	0	50	ACAA	
Nc1ccc(O)c(C(=O)O)c1	1688	KBOPZPXVLCULAV-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	fda
NC(=O)NCCc1ccccc1	88334	ZMTSMVZAFDWQRM-UHFFFAOYSA-N	164.208	0.897	0	50	ACAA	
COC(=O)C[C@H](C)C(=O)OC	2039400	NFOQJNGQQXICBY-YFKPBYRVSA-N	160.169	0.359	0	50	ACAA	in-vitro
CN(CCN)C(=O)OC(C)(C)C	2244150	QYJVBVKFXDHFPQ-UHFFFAOYSA-N	174.244	0.812	0	50	ACAA	in-vitro
N[C@@H](CCCCCC(=O)O)C(=O)O	2384796	YOFPFYYTUIARDI-LURJTMIESA-N	189.211	0.433	0	50	ACAA	in-vitro
OCCN1CCSCC1	2513795	QJYGLIBXIXQRHZ-UHFFFAOYSA-N	147.243	0.028	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2C[C@@H]1CC[C@H]2O	3120705	FSQSHXLJRFYYMV-FKSUSPILSA-N	170.208	0.868	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@H](C(=O)OC)C1	3639440	SQFQEQDRLAZVJQ-RNFRBKRXSA-N	186.207	0.749	0	50	ACAA	in-vitro
CNCc1ccc(C(=O)NC)cc1	4218457	HTIKDJFBVIISPT-UHFFFAOYSA-N	178.235	0.766	0	50	ACAA	in-vitro
O=C1N=c2ccccc2=N1	18115182	MYONAGGJKCJOBT-UHFFFAOYSA-N	132.122	0.059	0	50	ACAA	
COc1ccc(C(=N)N)cn1	19519378	FVGLKDNCBWAFST-UHFFFAOYSA-N	151.169	0.374	0	50	ACAA	in-vitro
CCc1ccn(C)n1	26547541	ZAXITHHHFYZUGN-UHFFFAOYSA-N	110.160	0.983	0	50	ACAA	
CC1(O)CC1	35822528	NCTCZGRRDXIGIY-UHFFFAOYSA-N	72.107	0.531	0	50	ACAA	in-vitro
CNc1ncc(C(=O)OC)cc1N	95495994	XPCXDDOGPNBUQL-UHFFFAOYSA-N	181.195	0.492	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC(=O)C1(C)C	95628412	GYEUKBYFWMJNSM-YFKPBYRVSA-N	156.181	0.775	0	50	ACAA	in-vitro
O=C1C[C@@H]2CNC(=O)C[C@H]2C1	143177765	XXOBSOBETAFJCV-PHDIDXHHSA-N	153.181	0.102	0	50	ACAA	
CN1CCCN([C@H]2CCC[C@H]2N)CC1	238856195	VHYJFJACQXFBDM-MNOVXSKESA-N	197.326	0.504	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCCC1=O	160796	JHZPNBKZPAWCJD-LURJTMIESA-N	156.181	0.919	0	50	ACAA	in-vitro
O=C(O)Cn1c(=O)oc2ccccc21	164126	PHIUXGVYFVAGTC-UHFFFAOYSA-N	193.158	0.679	0	50	ACAA	biogenic,in-vitro
Cc1nc(N)c(N)c(Cl)n1	330854	SGPFPRGCGZLZPP-UHFFFAOYSA-N	158.592	0.603	0	50	ACAA	in-vitro
CCOC(=O)c1cncnc1N	408009	OBBDJDIJXFWRJK-UHFFFAOYSA-N	167.168	0.236	0	50	ACAA	
Oc1n[nH]c2c1CCCC2	565165	UFNPJQRQWKZJNL-UHFFFAOYSA-N	138.170	0.994	0	50	ACAA	in-vitro
CC(C)O	901159	KFZMGEQAYNKOFK-UHFFFAOYSA-N	60.096	0.387	0	50	ACAA	endogenous,fda
CC(C)(F)[C@@H](N)C(=O)O	1585303	ZFUKCHCGMBNYHH-VKHMYHEASA-N	135.138	0.146	0	50	ACAA	in-vitro
OCCC[C@@H]1CCCCN1	2014674	URCTXVMRFKFRMP-QMMMGPOBSA-N	143.230	0.901	0	50	ACAA	in-vitro
O[C@H]1CCCSC1	2164658	ZHHOMIAGFRSWCU-YFKPBYRVSA-N	118.201	0.874	0	50	ACAA	
Cc1cnn(C)c1	2572537	SZQCPPRPWDXLMM-UHFFFAOYSA-N	96.133	0.729	0	50	ACAA	in-vitro
N[C@H]1CCCC[C@H]1O	3851718	PQMCFTMVQORYJC-NTSWFWBYSA-N	115.176	0.249	0	50	ACAA	in-vitro
Cc1ccc(N)cc1S(N)(=O)=O	3888713	KTPBKMYOIFHJMI-UHFFFAOYSA-N	186.236	0.225	0	50	ACAA	in-vitro
NCCNc1ccc(C(=O)O)cn1	6732193	MZDCHNOFDXEGCN-UHFFFAOYSA-N	181.195	0.150	0	50	ACAA	in-vitro
Nc1cc(N)nc(N2CCCC2)n1	13637645	DNCJXOOLZZVPLG-UHFFFAOYSA-N	179.227	0.241	0	50	ACAA	in-vitro
CCc1nnc(CNC)o1	19089824	SSJSEXJMZZHGLB-UHFFFAOYSA-N	141.174	0.351	0	50	ACAA	in-vitro
CCN(CC)CCN1CCNCC1	19255804	PVYBFVZRZWESQN-UHFFFAOYSA-N	185.315	0.233	0	50	ACAA	in-vitro
CCOC(=O)NC[C@H](C)O	35233721	HWNAVABUTSKYLH-YFKPBYRVSA-N	147.174	0.113	0	50	ACAA	
CCOC(=N)[C@H](C)O	39068031	YYXHWFLUIMPBFT-BYPYZUCNSA-N	117.148	0.381	0	50	ACAA	
COC(=O)[C@H](N)C(C)C	54954743	CEMZBWPSKYISTN-RXMQYKEDSA-N	131.175	0.143	0	50	ACAA	biogenic,in-vitro
C[C@@H]1[C@@H](N)CN1C(=O)OC(C)(C)C	82392157	KMNTYEYDNBONGP-RQJHMYQMSA-N	186.255	0.953	0	50	ACAA	in-vitro
OCCN1C[C@H]2C=C[C@H]1C2	101000724	DDVSPRKOBLRZAK-YUMQZZPRSA-N	139.198	0.239	0	50	ACAA	in-vitro
C[C@]1(F)CNCCOC1	211675978	OLRSBCAZNRXORK-LURJTMIESA-N	133.166	0.334	0	50	ACAA	in-vitro
O=C1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	216553827	VBSDCIBSTOWSCP-AJSHEINVSA-N	162.188	0.967	0	50	ACAA	
CN[C@@H]1CCN(C)C[C@H]1C	238855297	RKKFHLLWOCTYCM-HTQZYQBOSA-N	142.246	0.546	0	50	ACAA	in-vitro
Nc1ccc([C@H]2CCCN2)nn1	259494890	QJVUZCHKGJJLOS-ZCFIWIBFSA-N	164.212	0.483	0	50	ACAA	
CCOC(=O)CC(=O)[C@H]1C[C@@H]1F	261361487	WKEXZXHWDVGSCK-WDSKDSINSA-N	174.171	0.867	0	50	ACAA	
CC(C)Oc1nc(O)cc(C(=O)O)n1	1857780747	KMRNEHWJJDAOCU-UHFFFAOYSA-N	198.178	0.668	0	50	ACAA	
CC1(C)OC(=O)C2(CC2)C(=O)O1	388471	AXJVPXNVESYGDT-UHFFFAOYSA-N	170.164	0.603	0	50	ACAA	
O=C(c1ccco1)N1CCOCC1	573326	MOZLMXOHIQAAND-UHFFFAOYSA-N	181.191	0.752	0	50	ACAA	
O=C(O)c1ccc2[nH]c(=O)oc2c1	1652425	BZRKWTCIDCRBMY-UHFFFAOYSA-N	179.131	0.819	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccccc1C=O	1666534	HFOCAQPWSXBFFN-UHFFFAOYSA-N	184.216	0.903	0	50	ACAA	in-vitro
O=C(OCCO)c1ccc(O)cc1O	2522736	GYMSXVSHWCOJEJ-UHFFFAOYSA-N	198.174	0.247	0	50	ACAA	in-vitro
CC1(CO)CC1	2539257	PIZQWRXTMGASCZ-UHFFFAOYSA-N	86.134	0.779	0	50	ACAA	in-vitro
O=c1[nH]c(=O)c2sccc2[nH]1	3866599	QAFVXBQPQCSSLI-UHFFFAOYSA-N	168.177	0.278	0	50	ACAA	biogenic,in-vitro
Cc1nc[nH]c(=O)c1Cl	8672847	YIDUVRHFPFLCLN-UHFFFAOYSA-N	144.561	0.732	0	50	ACAA	in-vitro
Cn1cncc1N	13354653	JKYQSWDQLDFSSJ-UHFFFAOYSA-N	97.121	0.002	0	50	ACAA	in-vitro
NCCc1cncs1	20438887	VKMXHCGSFOBPGQ-UHFFFAOYSA-N	128.200	0.644	0	50	ACAA	in-vitro
C[C@@H]1CNC[C@H]1C	34161218	RDEHRKLSYJBKDV-PHDIDXHHSA-N	99.177	0.862	0	50	ACAA	in-vitro
NC[C@@H]1CC[C@@H](O)C1	34235201	NUBNZASXRSXFRW-PHDIDXHHSA-N	115.176	0.106	0	50	ACAA	in-vitro
NC(=O)CCOc1cccc(N)c1	36379852	LMXQTCUHWPVFSA-UHFFFAOYSA-N	180.207	0.523	0	50	ACAA	in-vitro
CC[C@@H]1CNC(=O)CC1=O	40448526	BIPNFYPMYSWIGH-RXMQYKEDSA-N	141.170	0.102	0	50	ACAA	in-vitro
O=CNCc1ccccc1	87515328	IIBOGKHTXBPGEI-UHFFFAOYSA-N	135.166	0.933	0	50	ACAA	in-vivo
CC1=C(O)COC1=O	100238061	AFKQLNRCQPXHOF-UHFFFAOYSA-N	114.100	0.375	0	50	ACAA	in-vitro
N[C@H](CO)c1cccc(F)n1	104450615	GCUADCWHTGXAPW-RXMQYKEDSA-N	156.160	0.213	0	50	ACAA	
O=C(O)c1cnn(CC(F)F)n1	114728857	QACHYWNXNYVEMC-UHFFFAOYSA-N	177.110	0.241	0	50	ACAA	
CO[C@@H](C(=O)O)[C@@H]1CCCOC1	160606363	LDPJHBQQZAVYLA-RNFRBKRXSA-N	174.196	0.513	0	50	ACAA	
COC1CC2(C1)C[C@H]2N	234679122	JZVQFEDRNUXGLW-YURFNIAASA-N	127.187	0.513	0	50	ACAA	
O=C1OCC[C@H]1n1cnc(Cl)n1	409415603	SDSYIPLWKSPFJT-SCSAIBSYSA-N	187.586	0.420	0	50	ACAA	
O=C1C[C@H]2CC[C@H]1[C@@H]1CNC[C@@H]21	1857781003	CUGRJJBSAKOYFA-XGEHTFHBSA-N	165.236	0.821	0	50	ACAA	
C[C@H](N)COc1cc(C(=O)O)ccn1	1875381117	KSVGXSXNISEJPH-LURJTMIESA-N	196.206	0.506	0	50	ACAA	
Cc1cn(C)c(CC(=O)O)c1C(=O)O	120541	FASPXTNRUAOAGU-UHFFFAOYSA-N	197.190	0.659	0	50	ACAA	in-vitro
Nc1cccc(O)c1	157527	CWLKGDAVCFYWJK-UHFFFAOYSA-N	109.128	0.974	0	50	ACAA	biogenic,in-vitro
CC(C)(C)OC(=O)N1CC[C@@H](N)C1	403623	CMIBWIAICVBURI-SSDOTTSWSA-N	186.255	0.955	0	50	ACAA	in-vitro
Nc1ncc(Cl)c(C(=O)O)n1	1711125	PDLZOTZLGNZOFS-UHFFFAOYSA-N	173.559	0.410	0	50	ACAA	in-vitro
COc1cnnc(OC)c1	1713800	JTMOTKXYVAQITD-UHFFFAOYSA-N	140.142	0.494	0	50	ACAA	
COC(=O)C(C)(C)F	2507127	OEGBOFOVYSOERL-UHFFFAOYSA-N	120.123	0.908	0	50	ACAA	
CCN(CC)C[C@H]1CNCCO1	5643890	UGQKQNGLLJXUJQ-SECBINFHSA-N	172.272	0.317	0	50	ACAA	in-vitro
CCN1CCC[C@H](CNC)C1	11888619	CWENJDZQKVBYRM-SECBINFHSA-N	156.273	0.938	0	50	ACAA	in-vitro
COC(=O)c1cnc(N)o1	15021590	VQBWVCIAVLMOOS-UHFFFAOYSA-N	142.114	0.043	0	50	ACAA	in-vitro
CN(Cc1ccccn1)C(=N)N	19090442	GMTGRMHHCQZHEL-UHFFFAOYSA-N	164.212	0.407	0	50	ACAA	
O=Cc1c[nH]ccc1=O	33836070	IYPSYYLXHFGFPC-UHFFFAOYSA-N	123.111	0.187	0	50	ACAA	in-vitro
CCC(=O)Cn1nc(C)ccc1=O	61810608	PVVXTLRPBFYPIX-UHFFFAOYSA-N	180.207	0.531	0	50	ACAA	
CCOC(=O)Cc1cccnn1	67175762	RPYJJNIVMQRNMX-UHFFFAOYSA-N	166.180	0.582	0	50	ACAA	in-vitro
O=C(O)c1cccc(CCO)c1	71244837	SPXSLOBSNWHBEX-UHFFFAOYSA-N	166.176	0.920	0	50	ACAA	
FC(F)[C@@H]1CCNC1	72295229	UZOUSFRKYIBWJB-SCSAIBSYSA-N	121.130	0.861	0	50	ACAA	in-vitro
CCN1C(=O)O[C@@]2(CCCNC2)C1=O	91301370	VPPXKPIHOXFVBG-SECBINFHSA-N	198.222	0.107	0	50	ACAA	
CCC[C@H]1C(=O)Nc2ccnn2C1=O	158754134	XLMPFNYIBXCDRI-LURJTMIESA-N	193.206	0.892	0	50	ACAA	
Cc1nccnc1-n1cncn1	214711148	URVIORRNLWLJHY-UHFFFAOYSA-N	161.168	0.366	0	50	ACAA	
C=CS(=O)(=O)NC1CC1	220732627	SNLPQVLKXGEWET-UHFFFAOYSA-N	147.199	0.212	0	50	ACAA	
FC(F)[C@@H]1CCN1	238856890	XNXYWBFKPOTFKD-VKHMYHEASA-N	107.103	0.613	0	50	ACAA	
O=C(O)C12CC(CO1)C2	1536219843	RHJXUKZPHJCBLA-UHFFFAOYSA-N	128.127	0.250	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@@]1(CO)C2	1772795110	PBXGADKSTZKJJF-PRJMDXOYSA-N	141.214	0.496	0	50	ACAA	
CNc1cnncc1C(=O)O	1857783897	KPJJCEZJQMWSCR-UHFFFAOYSA-N	153.141	0.217	0	50	ACAA	
Cc1ccc(C(N)=O)c(N)c1	153352	RUHKZVAPXHIWJH-UHFFFAOYSA-N	150.181	0.676	0	50	ACAA	in-vitro
CC1(C)CC(=O)O[C@H]1CO	401263	SDABEAVZPANNJV-YFKPBYRVSA-N	144.170	0.320	0	50	ACAA	
CC[C@H](C)C(=O)C(=O)O	1532715	JVQYSWDUAOAHFM-BYPYZUCNSA-N	130.143	0.686	0	50	ACAA	endogenous,in-man
CC(C)(C)OC(=O)N1C[C@@H](O)CO1	3884539	VSQPEDPYPBOLOK-ZCFIWIBFSA-N	189.211	0.530	0	50	ACAA	
O=C1CCSC1	4521395	DSXFPRKPFJRPIB-UHFFFAOYSA-N	102.158	0.692	0	50	ACAA	endogenous,in-man
COc1cc(N)ccc1N	4807288	HGUYBLVGLMAUFF-UHFFFAOYSA-N	138.170	0.860	0	50	ACAA	in-vitro
NOC/C=C/Cl	5112525	XGNHRRHYGMFKAQ-OWOJBTEDSA-N	107.540	0.629	0	50	ACAA	
COc1nc(=O)[nH]cc1C	5425078	NWUTZAVMDAGNIG-UHFFFAOYSA-N	140.142	0.087	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCC2(C1)OCCO2	5605856	SHKWYHRBZOUPEB-SSDOTTSWSA-N	186.207	0.703	0	50	ACAA	
COC(=O)C[C@@H](N)C(F)(F)F	16159499	YOBIFUUUJYCCFN-GSVOUGTGSA-N	171.118	0.439	0	50	ACAA	in-vitro
O=C1CNC(=O)c2cc(F)ccc2N1	16697937	JJYBYHOJUUPWGN-UHFFFAOYSA-N	194.165	0.508	0	50	ACAA	in-vitro
NS(=O)(=O)c1ccccc1O	32296849	MOXDGMSQFFMNHA-UHFFFAOYSA-N	173.193	0.040	0	50	ACAA	in-vitro
NCCc1ccc(OCC(=O)O)cc1	32625210	DGPWASIVWNADCJ-UHFFFAOYSA-N	195.218	0.651	0	50	ACAA	in-vitro
CN[C@@H](C)C(=O)OC(C)(C)C	34455301	XDNKVSNTIKZEMC-LURJTMIESA-N	159.229	0.936	0	50	ACAA	in-vitro
c1nc(C2CC2)n[nH]1	41057612	KTIRQJGWLMORDV-UHFFFAOYSA-N	109.132	0.682	0	50	ACAA	in-vitro
N[C@H]1c2ccccc2OC[C@H]1O	72232970	JVPRWKWUBCZNJO-APPZFPTMSA-N	165.192	0.440	0	50	ACAA	
O=C(O)c1onc2ncccc12	82404428	BODGDGQIWADRBS-UHFFFAOYSA-N	164.120	0.921	0	50	ACAA	
CC(C)(C)OC(=O)NC1[C@@H]2CNC[C@@H]12	100008115	QIYOMZXJQAKHEK-RNFRBKRXSA-N	198.266	0.729	0	50	ACAA	
Nc1cnn([C@H]2CC[C@@H](O)CC2)c1	146493245	SEOVCKDZPLPWFS-KYZUINATSA-N	181.239	0.941	0	50	ACAA	
CCC(=O)C1(C(=O)O)CC1	148428896	HDCZSBZRGCNQBI-UHFFFAOYSA-N	142.154	0.830	0	50	ACAA	
O=C1[C@@H]2[C@H]3[C@@H]4C(=O)[C@@H]5[C@H]3[C@@H]2[C@@H]5[C@@H]14	247714449	MLZTZTWAMUYKQH-HWLDOCIJSA-N	160.172	0.122	0	50	ACAA	
CN1CCC[C@@H]1c1cc(C(=O)O)n[nH]1	258060663	KSIKYMAGHBUMAV-MRVPVSSYSA-N	195.222	0.875	0	50	ACAA	
O=C(O)C[C@@H]1CC(F)(F)CN1	306939703	BCSOFHOWQXDZMC-SCSAIBSYSA-N	165.139	0.458	0	50	ACAA	
Cc1cc2nc(N)cc(N(C)C)n2n1	521398871	UHQDKINHNBZCTF-UHFFFAOYSA-N	191.238	0.686	0	50	ACAA	
O[C@H]1C[C@H](n2cccn2)C1	953123993	LDMHOTLSUTVSPN-LJGSYFOKSA-N	138.170	0.579	0	50	ACAA	
CCC(CC)[C@H](N)[C@]1(O)CCOC1	958528107	JRRXOXKPDHEZMQ-UWVGGRQHSA-N	187.283	0.901	0	50	ACAA	
C[C@H]1CC[C@@H](C2OCCO2)NC1	1535539161	OZHFHRNZFBIAAR-YUMQZZPRSA-N	171.240	0.747	0	50	ACAA	
CCCCN1C[C@H]2CNC[C@]2(CO)C1	1772709141	HCHOTBAURIMFML-GHMZBOCLSA-N	198.310	0.300	0	50	ACAA	
COC1(OC)CC([C@@H]2CNC(=O)C2)C1	1772717628	RSLLMZZHDZGOQG-ZETCQYMHSA-N	199.250	0.522	0	50	ACAA	
NNc1cc(C(=O)O)cc(C(=O)O)c1	2582501	RPVVTFIXGGRKET-UHFFFAOYSA-N	196.162	0.369	0	50	ACAA	in-vitro
NC1CCCC1	4789977	NISGSNTVMOOSJQ-UHFFFAOYSA-N	85.150	0.888	0	50	ACAA	in-vitro
O=C1C[C@@H]2CC[C@H](C1)N2	5382660	CVDLBKMNONQOHJ-OLQVQODUSA-N	125.171	0.470	0	50	ACAA	biogenic,in-vitro
COc1ccc(-c2nnn[nH]2)cc1	12360023	KZGGHPBTKGLWQL-UHFFFAOYSA-N	176.179	0.875	0	50	ACAA	in-vitro
COCCn1nccc1C(=O)OC	12396247	FKCSNMIYNCLBCG-UHFFFAOYSA-N	184.195	0.316	0	50	ACAA	in-vitro
Cc1cncc(=O)[nH]1	16955338	KXUOIHWSSNTEPE-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	
NNCC(F)(F)F	19166968	OPMFFAOEPFATTG-UHFFFAOYSA-N	114.070	0.012	0	50	ACAA	in-vitro
O=C(O)[C@H](O)COCc1ccccc1	22001534	LYSUHDDCSREYHC-SECBINFHSA-N	196.202	0.649	0	50	ACAA	
CCNC(=O)c1ccc(CN)cc1	22150717	YUCCNGHVNHMOBD-UHFFFAOYSA-N	178.235	0.895	0	50	ACAA	
O[C@@H]1CC[C@@H]2CCCN[C@@H]2C1	22205455	CFYDLDXIZVAABZ-DJLDLDEBSA-N	155.241	0.899	0	50	ACAA	
CC(C)N1CC[C@@H](N)C1	22942074	SYMMPPWYYXRLJX-SSDOTTSWSA-N	128.219	0.428	0	50	ACAA	in-vitro
CN1C[C@@H]2CCC[C@H]1CNC2	72362056	CIRFYLKOLBDVLF-BDAKNGLRSA-N	154.257	0.690	0	50	ACAA	
O=C(COC(F)F)N1CCCCO1	308408935	NJFNWXMWVULLLJ-UHFFFAOYSA-N	195.165	0.780	0	50	ACAA	
CO[C@@H]1CCO[C@H](CN)C1	1535645101	RPYBGKWCSFNLGX-RQJHMYQMSA-N	145.202	0.139	0	50	ACAA	
CN1CCC[C@H]1CCN	388243	PNHGJPJOMCXSKN-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
NC(=O)Cc1ccccc1N	1716395	TXMURLRUEUBDHN-UHFFFAOYSA-N	150.181	0.297	0	50	ACAA	
O=C(O)CCF	2040576	RPFXMKLCYJSYDE-UHFFFAOYSA-N	92.069	0.431	0	50	ACAA	
NCc1ccc(CC(=O)O)cc1	4202809	HAAUVXXFRQXTTQ-UHFFFAOYSA-N	165.192	0.772	0	50	ACAA	in-vitro
Cc1ccc(C)n1NC(N)=O	4690558	MWIMPGWLZDBPEE-UHFFFAOYSA-N	153.185	0.727	0	50	ACAA	
Nc1ccccc1Cn1cncn1	12370351	CBGQHZNXHUCAGE-UHFFFAOYSA-N	174.207	0.909	0	50	ACAA	in-vitro
CC(=O)c1ncccn1	16696745	SPZUXKZZYDALEY-UHFFFAOYSA-N	122.127	0.679	0	50	ACAA	in-vitro
Cc1nc(O)c(C)c(=O)[nH]1	18179836	PLDSMEIYCNSPIC-UHFFFAOYSA-N	140.142	0.092	0	50	ACAA	
CC(C)n1ncnc1N	19090897	IBNNFEVLLHJPJT-UHFFFAOYSA-N	126.163	0.441	0	50	ACAA	in-vitro
C[C@H](N)CCN(C)C	19260049	XFBCIULBTBLLOK-LURJTMIESA-N	116.208	0.285	0	50	ACAA	in-vitro
COC(=O)[C@H](N)c1ccccc1	19300218	BHFLUDRTVIDDOR-MRVPVSSYSA-N	165.192	0.859	0	50	ACAA	biogenic,in-vitro
Cn1cc(C2CCNCC2)cn1	33487581	IUDLSNKWDQBFQL-UHFFFAOYSA-N	165.240	0.887	0	50	ACAA	in-vitro
NC(=O)OCCCCCOC(N)=O	33875053	NEMGHZMONCORDC-UHFFFAOYSA-N	190.199	0.347	0	50	ACAA	
CCOC(=O)c1noc2c1CNCC2	40448592	MGCMWQNFPSHNIO-UHFFFAOYSA-N	196.206	0.497	0	50	ACAA	in-vitro
Cc1[nH]ncc1[C@@H](C)O	75852800	LMHZDERXBFIBNC-RXMQYKEDSA-N	126.159	0.771	0	50	ACAA	in-vitro
Cc1cncc(F)n1	118406802	SQTDLWWALAWNLG-UHFFFAOYSA-N	112.107	0.924	0	50	ACAA	
[O]N1[C@@H]2CCC[C@@H]1CC(=O)C2	137636045	AMZBXNVXJGUYMF-RNFRBKRXSA-N	154.189	0.918	0	50	ACAA	
Cc1nc(C)n2c(=O)[nH]cnc12	169599861	UKFDXAGJIYSJRX-UHFFFAOYSA-N	164.168	0.034	0	50	ACAA	
OC[C@H]1CCC(F)(F)CO1	221417238	GTVDPLDACTYTLM-RXMQYKEDSA-N	152.140	0.793	0	50	ACAA	
N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1CO	238855048	QGMMKSUHQMVLRO-RULNZFCNSA-N	141.214	0.352	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](C)C(=O)O1	393408	IYJMJJJBGWGVKX-UHNVWZDZSA-N	114.144	0.958	0	50	ACAA	
CCNC(=O)c1cccnc1	394619	ZXOAHASJYIUCBG-UHFFFAOYSA-N	150.181	0.831	0	50	ACAA	
O=C(O)CNc1ccncc1	1684299	GEQSSRNYNMKRHP-UHFFFAOYSA-N	152.153	0.578	0	50	ACAA	in-vitro
CN(C)CCCSC(=N)N	1845242	OLHQOJYVQUNWPL-UHFFFAOYSA-N	161.274	0.565	0	50	ACAA	in-vivo
CC(=O)[C@@H]1CCCO1	2026635	KWBQKUZVJVKXHI-LURJTMIESA-N	114.144	0.754	0	50	ACAA	in-vitro
CNc1cncc(C(=O)O)c1	2456128	XZSWHQCDTYJZJA-UHFFFAOYSA-N	152.153	0.822	0	50	ACAA	in-vitro
CNCCc1c(C)n[nH]c1C	2505906	PEYGUQISYVTMGO-UHFFFAOYSA-N	153.229	0.788	0	50	ACAA	in-vitro
Cc1ncccc1CN	2524719	YMROUWDKBBTAPS-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
Cc1cccc(C[C@@H](N)C(=O)O)c1O	4796114	KCESBTBEBDNITB-MRVPVSSYSA-N	195.218	0.655	0	50	ACAA	
CO[S@@](=O)Nc1ccc[n+](C)c1	5377981	VSRRKAOEDFDBKD-LBPRGKRZSA-N	187.244	0.148	0	50	ACAA	
O[C@H]1CCN[C@H](C2CC2)C1	18879307	ZHJOIISPSJWGHQ-YUMQZZPRSA-N	141.214	0.509	0	50	ACAA	
Cc1ncc2c(n1)CCNC2	20286071	WFGUTPUYXDVQLK-UHFFFAOYSA-N	149.197	0.431	0	50	ACAA	in-vitro
C[C@@H]1CNOC1	34325201	GWSCOPZHCBUQDG-SCSAIBSYSA-N	87.122	0.157	0	50	ACAA	
NC(=O)[C@@H]1CCN1Cc1ccccc1	34568222	NYSSYUHBYRIDQA-JTQLQIEISA-N	190.246	0.746	0	50	ACAA	in-vitro
CCOC(=O)C1(C(N)=O)CCC1	34929013	XJENSZIDXWFFGW-UHFFFAOYSA-N	171.196	0.205	0	50	ACAA	
COC(=O)c1c(C)c(C)nn1C	39058647	OCUDOHHJNZEDML-UHFFFAOYSA-N	168.196	0.824	0	50	ACAA	in-vitro
COC(=O)[C@@H](O)CC(C)(C)C	61840722	XTFMANVWGYNMTQ-LURJTMIESA-N	160.213	0.957	0	50	ACAA	in-vitro
N[C@@H]1CCOC[C@H]1F	95670844	RTWSYKYQHQVELW-RFZPGFLSSA-N	119.139	0.072	0	50	ACAA	
O[C@@H]1CC[C@H]2CC[C@H]1N2	101311968	AOYUQKRGAQMSJV-FSDSQADBSA-N	127.187	0.262	0	50	ACAA	
NC(=O)c1ccc2ncoc2c1	144878631	HTCGJNTZJOZMCS-UHFFFAOYSA-N	162.148	0.927	0	50	ACAA	
CC1(C)[C@@H](O)C[C@H]1CC(=O)O	196116539	XDFSYWTZDRKXKZ-WDSKDSINSA-N	158.197	0.868	0	50	ACAA	
CN(C)c1ncc2c(n1)CC[C@H](N)C2	238290889	GEVJMZIUNANYGR-QMMMGPOBSA-N	192.266	0.359	0	50	ACAA	
COC(=O)[C@@H]1C[N@]1Cc1cccnc1	1857666565	QPAZTECHRLWDHV-CABZTGNLSA-N	192.218	0.439	0	50	ACAA	
O=[N+]([O-])Nc1ccccn1	85310	VLZLEPNAKIFDQJ-UHFFFAOYSA-N	139.114	0.685	0	50	ACAA	
CN(C)C(=S)N(C)C	388100	MNOILHPDHOHILI-UHFFFAOYSA-N	132.232	0.395	0	50	ACAA	in-vitro
CO[C@H]1CCCC[C@H]1O	403378	DCQQZLGQRIVCNH-RQJHMYQMSA-N	130.187	0.936	0	50	ACAA	
COC(=O)C(=O)C(F)(F)F	2577560	XGLLQDIWQRQROJ-UHFFFAOYSA-N	156.059	0.291	0	50	ACAA	in-vitro
NC(=O)C(=O)Nc1ccc(Cl)cc1	2892173	XWSZTCFIXPIDNL-UHFFFAOYSA-N	198.609	0.764	0	50	ACAA	
CN[C@@H](CO)C(C)C	32240414	VUJGKDVZMCDYDE-LURJTMIESA-N	117.192	0.223	0	50	ACAA	in-vitro
COc1cc2c(cc1CN)OCCO2	42383849	FOFFDUMUFGGYRD-UHFFFAOYSA-N	195.218	0.925	0	50	ACAA	in-vitro
C[C@]1(C(=O)O)CCOC1	54634189	FLZNEKJUIYLHAR-LURJTMIESA-N	130.143	0.498	0	50	ACAA	in-vitro
COC(=O)[C@@]1(C)CCOC1	95743233	OLEJMBKZVNRMOF-ZETCQYMHSA-N	144.170	0.586	0	50	ACAA	in-vitro
Cn1nc(C(F)(F)F)nc1O	98213439	SENNXJYRSAWMFX-UHFFFAOYSA-N	167.090	0.540	0	50	ACAA	
C1CC1C1CNC1	114762474	JHBLLBOSAMXJIY-UHFFFAOYSA-N	97.161	0.616	0	50	ACAA	in-vitro
O=c1[nH]ncc2sccc12	140589830	VOIKXRQSXFJVMT-UHFFFAOYSA-N	152.178	0.985	0	50	ACAA	
CCOC(=O)[C@H]1CCN(C)CC1=O	145912581	XLBIKRRKMNWZIG-ZETCQYMHSA-N	185.223	0.070	0	50	ACAA	
COC(=O)[C@@H]1NO[C@H]2CCC[C@@H]21	169472352	XBBSPRCTYYRCPN-LYFYHCNISA-N	171.196	0.232	0	50	ACAA	
CN(C)[C@H]1C[C@H](O)C1	238854619	ONAWMBIBGQABHD-IZLXSQMJSA-N	115.176	0.071	0	50	ACAA	
C[C@@]12[C@H]3[C@H]1[C@@H]1[C@@H](O)[C@@H]3[C@@H]3[C@H]2[C@@H]31	253596334	QCRQAKPKBQFYMW-FPMGMGRFSA-N	148.205	0.735	0	50	ACAA	
CN1CC[C@]2(C(=O)O)CCCN[C@H]2C1	257865064	PHSKJCCANRSYFC-WCBMZHEXSA-N	198.266	0.145	0	50	ACAA	
N[C@]1(CO)COc2ccccc2C1	306918601	CQJFIAJXBYDQCF-SNVBAGLBSA-N	179.219	0.311	0	50	ACAA	
CS[C@H](C)CC(=O)N[C@H](C)CN	592965240	UUOJZFMAOIXRNC-RNFRBKRXSA-N	190.312	0.591	0	50	ACAA	
COC(=O)[C@@H]1[C@H]2CN[C@@H]1[C@H](F)C2	1775956039	JZCNUJHBFJXTIU-DBRKOABJSA-N	173.187	0.105	0	50	ACAA	
CN1CC[C@H]2CCNC[C@H]2C1=O	1875330142	PSSGWNZSTVASHK-HTQZYQBOSA-N	168.240	0.074	0	50	ACAA	
COc1nc(N)nc(C(C)(C)C)n1	76634	ZDTIVGJTJOIJIH-UHFFFAOYSA-N	182.227	0.760	0	50	ACAA	
O=C(O)c1ccc(CO)o1	327584	PCSKKIUURRTAEM-UHFFFAOYSA-N	142.110	0.470	0	50	ACAA	endogenous,in-man
Cn1c(=O)n(C)c2cc(C=O)ccc21	369020	PFRNWHRHGONGPG-UHFFFAOYSA-N	190.202	0.690	0	50	ACAA	in-vitro
CC[C@@H](C)CN	2041176	VJROPLWGFCORRM-RXMQYKEDSA-N	87.166	0.991	0	50	ACAA	endogenous,in-man
COC(=O)c1ccc(OCCO)cc1	2554886	VFBYWNSASHHPPA-UHFFFAOYSA-N	196.202	0.844	0	50	ACAA	in-vitro
COc1ccc(C)cc1NC(=O)CN	4201706	SRFLDWOWAGQZAD-UHFFFAOYSA-N	194.234	0.901	0	50	ACAA	in-vitro
OCCc1ccncn1	34561953	BOVUIYOURRNFKZ-UHFFFAOYSA-N	124.143	0.011	0	50	ACAA	in-vitro
Nc1cnc2[nH]c(C(=O)O)cc2c1	84233090	VWHLUZNJRYXVRE-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	
COC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1C	100066348	YOELNWPMMURSQH-YLWLKBPMSA-N	184.191	0.344	0	50	ACAA	
Cc1ccc2c(c1)NC(=O)CNC2=O	141618745	FQEVNOFNICOSDI-UHFFFAOYSA-N	190.202	0.677	0	50	ACAA	
O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2CC1	144978388	RKZPDFAYYJDHJH-XAMCCFCMSA-N	177.203	0.471	0	50	ACAA	
O=c1cccnn1CC1(O)CCC1	307258657	CINWXLFUXPXGJR-UHFFFAOYSA-N	180.207	0.158	0	50	ACAA	
CCC(CC)[C@H](N)C1(O)CNC1	958528455	SSKHSWUEVAOTBJ-QMMMGPOBSA-N	172.272	0.084	0	50	ACAA	
COC(=O)[C@@H](N)C1(C(F)(F)F)CC1	1535054642	GKHFWOLMEUCNEN-SCSAIBSYSA-N	197.156	0.829	0	50	ACAA	
N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O	401627	JSYLGUSANAWARQ-JRTVQGFMSA-N	155.197	0.444	0	50	ACAA	
Cn1cc(Br)c(CN)n1	2537525	MQRWZRWVHPJPON-UHFFFAOYSA-N	190.044	0.641	0	50	ACAA	in-vitro
Cn1ncc(-c2ccno2)c1C(=O)O	2538881	IPKLNHHOWOKQKK-UHFFFAOYSA-N	193.162	0.773	0	50	ACAA	in-vitro
NC(=O)C(F)(F)C(F)(F)F	5177760	KQTOYEUYHXUEDB-UHFFFAOYSA-N	163.045	0.669	0	50	ACAA	
O=C1O[C@@H](O)c2ccccc21	5517670	JKNKNWJNCOJPLI-SSDOTTSWSA-N	150.133	0.848	0	50	ACAA	in-vitro
COc1ccc([C@H](N)CO)cc1	12404596	OZNSMUSCZYUFHD-SECBINFHSA-N	167.208	0.687	0	50	ACAA	in-vitro
Cn1cnnc1C1CCNCC1	12997581	LBGLYAJNIDZGGO-UHFFFAOYSA-N	166.228	0.282	0	50	ACAA	in-vitro
c1cn(C[C@H]2CCCNC2)cn1	13483618	KFQCTIRXHQSXEZ-VIFPVBQESA-N	165.240	0.883	0	50	ACAA	in-vitro
CCN(C)[C@@H](C)CCN	19092124	UVQPZTDUOSENTP-ZETCQYMHSA-N	130.235	0.675	0	50	ACAA	in-vitro
O=c1nccc2n1CCC2	95221231	NTABJQYYEDKKCD-UHFFFAOYSA-N	136.154	0.190	0	50	ACAA	
O=C1NC(=O)[C@@H]2CCC[C@H]12	100038419	QCWDCTDYSDJKTP-SYDPRGILSA-N	139.154	0.059	0	50	ACAA	
COC(=O)c1cnc([C@H](C)N)s1	118824974	YDDRFSAYNCONTJ-BYPYZUCNSA-N	186.236	0.949	0	50	ACAA	
C1C[C@@H]2N(C1)CCNC21CCOCC1	225792683	DECGYTWYVGJGSW-JTQLQIEISA-N	196.294	0.603	0	50	ACAA	
CC(=O)O[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1O	252383360	MSCBGXHSESXOII-RBXMUDONSA-N	170.208	0.709	0	50	ACAA	
C[C@@H]1O[C@H](C)C[C@H]1N	307600242	QWPJBFFXUSOVHB-NGJCXOISSA-N	115.176	0.511	0	50	ACAA	in-vitro
C=CC(=O)N1CCN(CC)C(=O)[C@H]1C	952884400	BMHZBYRQBXBZGH-MRVPVSSYSA-N	196.250	0.252	0	50	ACAA	
Cc1ccncc1C(N)=O	163247	SXKLOQCGXUTBNP-UHFFFAOYSA-N	136.154	0.489	0	50	ACAA	
O=c1cc[nH]c2cccnc12	331069	NSPLFNGUPLZYHV-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
O=C(O)C1(C(=O)O)CC=CC1	1709940	GSACUPQMFWTTOU-UHFFFAOYSA-N	156.137	0.492	0	50	ACAA	in-vitro
CC(=O)O[C@@H](C)C(C)=O	2169175	ZKPTYCJWRHHBOW-YFKPBYRVSA-N	130.143	0.527	0	50	ACAA	endogenous,in-man
CSCC[C@@](C)(N)C(=O)O	2169455	ZYVMPHJZWXIFDQ-ZCFIWIBFSA-N	163.242	0.542	0	50	ACAA	
NCCCN1CCC[C@@H](CO)C1	6855294	LEGYMQGRRTXEDZ-SECBINFHSA-N	172.272	0.040	0	50	ACAA	in-vitro
CC(C)N1C[C@H](CN)CC1=O	12382456	VLIAZARVPPDEJV-ZETCQYMHSA-N	156.229	0.202	0	50	ACAA	in-vitro
O=Cc1cn2c(n1)CCC2	15021913	IFOAVNDPIZTQMU-UHFFFAOYSA-N	136.154	0.642	0	50	ACAA	
COc1cc(OC)nc(C)n1	16696637	FWQJAXMTUACMLK-UHFFFAOYSA-N	154.169	0.802	0	50	ACAA	in-vitro
Cc1ncnc2c1CNCC2	24625305	YYZDYNSUOPWBRV-UHFFFAOYSA-N	149.197	0.431	0	50	ACAA	
CC(=O)Nc1nc(C=O)cs1	31772052	KBQWZCGLPJQCAU-UHFFFAOYSA-N	170.193	0.914	0	50	ACAA	in-vitro
CC(=O)N(C)CC1CCNCC1	78676098	CFIVGAHZBGCMQS-UHFFFAOYSA-N	170.256	0.464	0	50	ACAA	
COC(=O)Cc1cnc(C)o1	114745330	HGOPQUVMYSFDKH-UHFFFAOYSA-N	155.153	0.699	0	50	ACAA	
OC[C@H]1CC2(CCNCC2)CO1	199835178	GHDGYXGAYAYPOG-MRVPVSSYSA-N	171.240	0.137	0	50	ACAA	
CC(=O)C1(S(C)(=O)=O)CC1	219585621	AMRGACVZZJSOSF-UHFFFAOYSA-N	162.210	0.153	0	50	ACAA	
OC[C@@H]1C[C@H]2CC[C@H]1[C@@H]1CNC[C@@H]12	601012434	ISDLPZBLTGRBLB-QGKZMRNZSA-N	181.279	0.860	0	50	ACAA	
c1nc([C@H]2CCN2)no1	958678569	YNDOBOGYVHBOSS-SCSAIBSYSA-N	125.131	0.104	0	50	ACAA	
O=C1C[C@@H]2[C@@H](CN1)C2(F)F	1535543660	NBLIWBJAFVBWHT-QWWZWVQMSA-N	147.124	0.388	0	50	ACAA	
CC(=O)N[C@@H](CC(C)C)C(=O)O	135384	WXNXCEHXYPACJF-ZETCQYMHSA-N	173.212	0.622	0	50	ACAA	endogenous,world
COc1cc(CN)ccc1O	404428	WRPWWVNUCXQDQV-UHFFFAOYSA-N	153.181	0.860	0	50	ACAA	endogenous,in-man
O=Cc1ccc(CO)o1	900788	NOEGNKMFWQHSLB-UHFFFAOYSA-N	126.111	0.584	0	50	ACAA	endogenous,investigational
CC(C)CC(=N)N	1439398	NWMAYMXDONWXTE-UHFFFAOYSA-N	100.165	0.968	0	50	ACAA	in-vitro
CSCCOC(C)=O	2165902	CQIKBSVHIBIPGY-UHFFFAOYSA-N	134.200	0.913	0	50	ACAA	
Cc1onc(N)c1C	2524881	VPANVNSDJSUFEF-UHFFFAOYSA-N	112.132	0.874	0	50	ACAA	in-vitro
O=C1N[C@@H](C(=O)O)Cc2ccccc21	3330705	YXSGIZSINDRUBG-MRVPVSSYSA-N	191.186	0.426	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1ccccn1	4204133	JTOBAFRWEGCWGI-ZCFIWIBFSA-N	152.153	0.166	0	50	ACAA	in-vitro
NCCCN1CCCCCC1=O	4205087	IZYZHQOYVLYGRW-UHFFFAOYSA-N	170.256	0.738	0	50	ACAA	in-vitro
O=C(O)CCCN1CCCC1	11797976	NYSUFKYXLDNHQN-UHFFFAOYSA-N	157.213	0.947	0	50	ACAA	
C[C@@H](CN)n1cccn1	12398147	GQZZHLYLVWFBAY-LURJTMIESA-N	125.175	0.403	0	50	ACAA	in-vitro
CN(C)CCN(C)[C@@H]1CCSC1	23550026	MHEFUSLDOIOQKY-SECBINFHSA-N	188.340	0.985	0	50	ACAA	
CCOc1cccnn1	32152891	ZVVWBPYZGKHHSR-UHFFFAOYSA-N	124.143	0.875	0	50	ACAA	in-vitro
CCCS(=O)(=O)CC(C)=O	32156575	GIBVRWNWIPWWSI-UHFFFAOYSA-N	164.226	0.400	0	50	ACAA	
CCOC(=O)[C@@H]1CCC[C@H]1N	34118595	AGCJYTRMZBPEEO-RNFRBKRXSA-N	157.213	0.677	0	50	ACAA	
CCC1=C(C(=O)OC)C(=O)OC1	43198793	IEZCNKHTIXMARC-UHFFFAOYSA-N	170.164	0.423	0	50	ACAA	
Cn1cc(CO)c(CO)c1	96663751	IYARCYCWNMTGQN-UHFFFAOYSA-N	141.170	0.010	0	50	ACAA	
CC1(C)COC(=O)[C@@H]1OCC(=O)O	145290521	GAISKQQHAXZMEC-LURJTMIESA-N	188.179	0.039	0	50	ACAA	
CC(C)(C)OCCNCCC(=O)O	158893662	IUQHTBIMPOJIJU-UHFFFAOYSA-N	189.255	0.866	0	50	ACAA	
CCC1(CC)C[C@H](O)CN1	225428946	IZKUPZDVKOWNCI-ZETCQYMHSA-N	143.230	0.899	0	50	ACAA	
Cc1cc(C(N)=O)n(C(C)C)n1	231397558	AODGUYMCBBIUDL-UHFFFAOYSA-N	167.212	0.871	0	50	ACAA	
CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1O[C@@H]21	254387345	MZVAVYNBLGDYCB-GOFVFXDOSA-N	168.192	0.725	0	50	ACAA	
O=P12OB(O1)O2	255999414	RKVCQBPDVHFKCU-UHFFFAOYSA-N	105.782	0.156	0	50	ACAA	
COC(=O)[C@]1(C)C[C@H](F)CN1	536948317	LTESAWNYGZPAHM-FSPLSTOPSA-N	161.176	0.250	0	50	ACAA	
COCc1cccc([S@](=O)O)n1	1535370271	QEXGDFRFWUYYLG-UHFFFAOYSA-N	187.220	0.809	0	50	ACAA	
Nc1ncnc(N2CCCCC2)c1N	284052	SPHIELGFQMRLSD-UHFFFAOYSA-N	193.254	0.631	0	50	ACAA	
CC(C)(C)[C@@H](O)CO	409181	YVHAOWGRHCPODY-YFKPBYRVSA-N	118.176	0.386	0	50	ACAA	
CCCn1c(C)cc(=O)[nH]c1=O	1509434	OPDNZLGDRMMYDY-UHFFFAOYSA-N	168.196	0.255	0	50	ACAA	
NC(=O)c1n[nH]c(=O)c2ccccc12	3416244	XQNFQMWCZMSUMP-UHFFFAOYSA-N	189.174	0.022	0	50	ACAA	
C[C@@H](C(=O)O)N1CCCC1=O	4298373	SDWWBSPLLLYOJH-YFKPBYRVSA-N	157.169	0.082	0	50	ACAA	in-vitro
O=S1(=O)C[C@H]2CC=CC[C@H]2C1	5133347	VSEMXKYLUQVDRJ-OCAPTIKFSA-N	172.249	0.997	0	50	ACAA	
CCn1cc(CCCO)cn1	19088201	RBDCVYLLOQIZIV-UHFFFAOYSA-N	154.213	0.828	0	50	ACAA	in-vitro
Oc1ccc(-n2ncnn2)cc1	19094421	XWEZECGCHUPQKW-UHFFFAOYSA-N	162.152	0.368	0	50	ACAA	in-vitro
CC(C)(C(=O)O)N1CCOCC1	19737391	ZIYBQIQKOLIMKY-UHFFFAOYSA-N	173.212	0.182	0	50	ACAA	biogenic,in-vitro
COC(=O)CNCc1ccccc1	57214376	UAWVZBDVSNLPDT-UHFFFAOYSA-N	179.219	0.949	0	50	ACAA	in-vitro
CO[C@@H]1COC2(CCNCC2)C1	72109532	HMSDPOGJWMJTBP-QMMMGPOBSA-N	171.240	0.544	0	50	ACAA	in-vitro
CO[C@](C)(CN)C(F)(F)F	85652778	KLOSUTGQAQIJBT-SCSAIBSYSA-N	157.135	0.913	0	50	ACAA	
N[C@H]1CS(=O)(=O)Cc2ccccc21	89222864	NQQQZIIUCBAOSL-VIFPVBQESA-N	197.259	0.615	0	50	ACAA	in-vitro
O=c1[nH]nc2ccnc(Cl)n12	238522853	USFDZHMCOGLTTB-UHFFFAOYSA-N	170.559	0.071	0	50	ACAA	
O=C(O)c1nccc(OCC2CC2)n1	255187784	GTGNRAMMTSRSSQ-UHFFFAOYSA-N	194.190	0.964	0	50	ACAA	
C[C@@]12CN[C@@H](CO1)C2	307497987	KTOFHEUDKAGWSE-PHDIDXHHSA-N	113.160	0.137	0	50	ACAA	
NC(=O)CCc1ccncc1F	1772575819	HOTXGCRZIFXALR-UHFFFAOYSA-N	168.171	0.639	0	50	ACAA	
CS(=O)(=O)n1nnc2ccccc21	293292	OMMZSDGGKVRGGP-UHFFFAOYSA-N	197.219	0.239	0	50	ACAA	
O=C1C=CC(=O)N1c1ccccc1O	295237	CNDOSNMFHUSKGN-UHFFFAOYSA-N	189.170	0.822	0	50	ACAA	
N=C(N)NC(=N)NCc1ccccc1	390716	IBWXAMPUVRBFIS-UHFFFAOYSA-N	191.238	0.194	0	50	ACAA	
CNC(=S)C(=S)NC	2274048	MQLIZYQZJMPNFI-UHFFFAOYSA-N	148.256	0.080	0	50	ACAA	
COc1ccccc1C[C@H](N)C(=O)O	2382537	SEUPQWHWULSGJC-QMMMGPOBSA-N	195.218	0.650	0	50	ACAA	
CC(=O)S[C@H]1CCS(=O)(=O)C1	3185536	XPQLUHYRXBWTNL-LURJTMIESA-N	194.277	0.453	0	50	ACAA	
NCC(F)F	4716343	OVRWUZYZECPJOB-UHFFFAOYSA-N	81.065	0.210	0	50	ACAA	in-vitro
C[C@@H]1CNC(=S)S1	5763784	OIKWJUAGJHMOOM-GSVOUGTGSA-N	133.241	0.996	0	50	ACAA	in-vitro
CC[C@H](N)CCN	5922895	WTSXICLFTPPDTL-YFKPBYRVSA-N	102.181	0.073	0	50	ACAA	
FC1(F)CNCC(F)(F)O1	12506711	YACLYCZXSSPAII-UHFFFAOYSA-N	159.082	0.792	0	50	ACAA	in-vitro
CC[C@@H](N)CN(C)C	19368458	AKRUIVSMWDCKNI-ZCFIWIBFSA-N	116.208	0.285	0	50	ACAA	in-vitro
C[C@H]1C[C@@H]1N	36379811	PYTANBUURZFYHD-IMJSIDKUSA-N	71.123	0.354	0	50	ACAA	in-vitro
O=C1CCC(=O)N1Nc1ccccn1	62716022	QKYJBKAXOWXLNA-UHFFFAOYSA-N	191.190	0.558	0	50	ACAA	
CC(=O)CC(=O)CCC(=O)O	100036983	WYEPBHZLDUPIOD-UHFFFAOYSA-N	158.153	0.399	0	50	ACAA	endogenous,in-man
CCOC(=O)[C@@H]1CNC[C@H]1CC	125902336	SVEHWKCSSNSKAG-HTQZYQBOSA-N	171.240	0.795	0	50	ACAA	
c1n[nH]nc1CC1CCNCC1	212261638	GIUIFTAHYMXPQS-UHFFFAOYSA-N	166.228	0.347	0	50	ACAA	
N[C@@H]1[C@@H]2CC[C@@H]3[C@@H]2[C@@H]2[C@H](CC[C@@H]12)[C@H]3N	257355789	CRWVMKXCOPKRJS-KTDUUTKOSA-N	192.306	0.953	0	50	ACAA	
C1CC2(C1)CN[C@H]1COC[C@@H]12	299805307	HSHQTJIPOQZBLR-YUMQZZPRSA-N	153.225	0.775	0	50	ACAA	
Cc1c([S@](=O)O)cnn1C	306785612	OABQVYYYJIVZHJ-UHFFFAOYSA-N	160.198	0.309	0	50	ACAA	
Cc1[nH]c2c(O)ncnc2c1C=O	685945681	BLKLKWXCDOCGLP-UHFFFAOYSA-N	177.163	0.784	0	50	ACAA	
COc1sccc1S(N)(=O)=O	1535543622	ISZQWMWVESTUPW-UHFFFAOYSA-N	193.249	0.404	0	50	ACAA	
NC(=O)c1ccc(C(=O)O)s1	128802	QHUQNZMROQKPRS-UHFFFAOYSA-N	171.177	0.545	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccccc1N	153752	AUSRSVRJOXYXMI-UHFFFAOYSA-N	171.221	0.672	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCC(=O)O1	389667	MJQGWRVDIFBMNW-RXMQYKEDSA-N	158.153	0.255	0	50	ACAA	in-man
CCSCC[C@@H](N)C(=O)O	1631261	GGLZPLKKBSSKCX-RXMQYKEDSA-N	163.242	0.542	0	50	ACAA	in-vitro
O=C(O)/C=C/c1cnccn1	1737062	FQBJLSSHYOOFSG-OWOJBTEDSA-N	150.137	0.574	0	50	ACAA	in-vitro
CCN1C(=O)COC1=S	2141004	ZILKBTSQUZJHOI-UHFFFAOYSA-N	145.183	0.150	0	50	ACAA	
Cc1cnn(CCCN)c1	2549610	SRHIOMAWWIRJCB-UHFFFAOYSA-N	139.202	0.540	0	50	ACAA	in-vitro
CN(CNC(=O)c1ccccc1)N=O	4569399	ISJYDRMADFXOGD-UHFFFAOYSA-N	193.206	0.987	0	50	ACAA	
CCCCCC[C@@H](O)[C@H](N)C(=O)O	4782844	ICWOFXKZEXYLQJ-SFYZADRCSA-N	189.255	0.730	0	50	ACAA	biogenic,in-vitro
NC(CCC(=O)O)CCC(=O)O	5828384	DMAJAXIBHLWSQM-UHFFFAOYSA-N	175.184	0.043	0	50	ACAA	
CN(CC(=O)O)c1ccccn1	19436540	QDKWXVPNPFDKEY-UHFFFAOYSA-N	166.180	0.602	0	50	ACAA	in-vitro
COC(=O)[C@]1(NC(C)=O)CC=CCC1	39084455	IGQIMOXBRPJLGV-JTQLQIEISA-N	197.234	0.774	0	50	ACAA	in-vitro
NCc1ncc2c(n1)CCC2	59270599	WRCSOYUIEXBTBF-UHFFFAOYSA-N	149.197	0.424	0	50	ACAA	in-vitro
COC(=O)C1=CC[C@@H]2O[C@H]2C1	100042745	UULQKSMVRFWMGD-BQBZGAKWSA-N	154.165	0.647	0	50	ACAA	
N[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	101021330	VFQPATLMWOXSLQ-HSNKUXOKSA-N	167.208	0.611	0	50	ACAA	
CC[C@H]1C(=O)Nc2cc(C)nn2C1=O	129037276	PPZVNLALHUAVBU-LURJTMIESA-N	193.206	0.810	0	50	ACAA	
CCOC(=O)C[C@H]1CCCCNC1=O	141341303	LYSBJVLSMUGAAP-MRVPVSSYSA-N	199.250	0.856	0	50	ACAA	in-vitro
Nc1nc2c(s1)C[C@H](O)CC2	218072763	MGHRWUKHVCQBKV-SCSAIBSYSA-N	170.237	0.575	0	50	ACAA	
CC(C)[C@H]1NC(=O)C12CCOCC2	306791424	XOFNZNBZYRSZLQ-MRVPVSSYSA-N	183.251	0.938	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2CCCC(=O)[C@H]21	307666685	FGQMQAVNCATITO-JSKYLQRQSA-N	154.165	0.686	0	50	ACAA	
C[C@H]1COC[C@@H](C)N1CCCN	335257078	LGTGCPHCQLZZMX-DTORHVGOSA-N	172.272	0.444	0	50	ACAA	
OC[C@@H]1CNC[C@H]1C1CCOCC1	1775956036	JTFCNBFFGNKXJO-UWVGGRQHSA-N	185.267	0.241	0	50	ACAA	
NC(=O)c1cccs1	153111	DENPQNAWGQXKCU-UHFFFAOYSA-N	127.168	0.847	0	50	ACAA	in-vitro
Cc1nc2ncncc2[nH]1	1595897	UZQYFLWZKIMYKS-UHFFFAOYSA-N	134.142	0.661	0	50	ACAA	
CN(C)[C@@H]1CCCC[C@H]1O	1677381	UFUVLAQFZSUWHR-HTQZYQBOSA-N	143.230	0.852	0	50	ACAA	in-vitro
CCn1nccc1C=O	2384488	SKUJVOCRQZNYEX-UHFFFAOYSA-N	124.143	0.716	0	50	ACAA	in-vitro
NCc1cnn(-c2ccccc2)n1	14808454	WDTYDDGWHKTJJD-UHFFFAOYSA-N	174.207	0.726	0	50	ACAA	in-vitro
C[C@@H](C1CCNCC1)N1CCOCC1	19088546	GUDPYLAMWCTVNN-JTQLQIEISA-N	198.310	0.707	0	50	ACAA	in-vitro
O=C(O)C(=O)Nc1ccccc1F	19092067	ZZJNRZPPZXFTAG-UHFFFAOYSA-N	183.138	0.849	0	50	ACAA	in-vitro
C1CCN(C2CNC2)C1	20445525	KUSISHXBHVFQPM-UHFFFAOYSA-N	126.203	0.054	0	50	ACAA	in-vitro
CCOC(=O)c1nc[nH]c1C=O	39059242	HYBGPMFMANAJKW-UHFFFAOYSA-N	168.152	0.399	0	50	ACAA	
Oc1ccc(N2CCNCC2)nc1	39114153	CEXLVTBKTLENMJ-UHFFFAOYSA-N	179.223	0.197	0	50	ACAA	
NC(=O)C1CCC2(CC1)OCCO2	40539595	XAUSCVBYCQIOBZ-UHFFFAOYSA-N	185.223	0.405	0	50	ACAA	
CN1C[C@@H]2CC[C@H](C1)C2N	47845176	OMNZTTYSHLWCDQ-DHBOJHSNSA-N	140.230	0.285	0	50	ACAA	
CC1(C)CN2CCC[C@H]2CN1	62566297	WWFPGQRZMHDQJL-QMMMGPOBSA-N	154.257	0.833	0	50	ACAA	
COC(=O)C(C)(C)NC(C)=O	66324288	JPQDXOCZVZPRTL-UHFFFAOYSA-N	159.185	0.074	0	50	ACAA	
O=C1C[C@H]2CC=C[C@@H]2N1	95743058	KCZDQPANKVXLEA-RITPCOANSA-N	123.155	0.451	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(N)C1	100234906	RYGHDJBBUKJALE-OIBJUYFYSA-N	198.266	0.955	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@@H](CO)CC1	100590388	KOGYKIDJFOMAOF-ZKCHVHJHSA-N	172.224	0.958	0	50	ACAA	in-vitro
CCOC(=O)C[C@H]1C[C@H](O)C1	103541271	AVEZUPSKZQQURH-KNVOCYPGSA-N	158.197	0.711	0	50	ACAA	
COC(=O)[C@H]1CCN[C@@H](C)C1	107455884	LMRCYTXOCDKRRY-BQBZGAKWSA-N	157.213	0.548	0	50	ACAA	
OC[C@@]1(c2ccccn2)CCNC1	258804195	NNAVHWUIFSXSBV-SNVBAGLBSA-N	178.235	0.305	0	50	ACAA	
CCOC(=O)[C@H]1CC(C)=NNC1=O	306147550	NLNKCAKEUDJRPA-LURJTMIESA-N	184.195	0.062	0	50	ACAA	
CCc1n[nH]cc1N(C)C[C@@H](C)O	685948460	OMJUAZAOCQNBNH-SSDOTTSWSA-N	183.255	0.789	0	50	ACAA	
C=CC(=O)NC[C@H]1CC(F)(F)CO1	885571067	SQBCUUSZMIVQDX-ZCFIWIBFSA-N	191.177	0.713	0	50	ACAA	
C=CC(=O)N1CCC[C@@]1(C)C(=O)OC	1120552648	GBGGARHIXDXVIM-JTQLQIEISA-N	197.234	0.727	0	50	ACAA	
Cc1ccnc2n3ccccc3n[n+]12	285924	ZJBWHSWZINAACF-UHFFFAOYSA-N	185.210	0.776	0	50	ACAA	
COc1ccc(CO)cc1CO	403456	KOJGDBGFQJISPU-UHFFFAOYSA-N	168.192	0.680	0	50	ACAA	
CNC[C@H]1CCN(C(C)C)C1	2559644	IGVKUZDVGAUFDP-SECBINFHSA-N	156.273	0.936	0	50	ACAA	in-vitro
Nc1nnc([C@@H]2CCCN2)s1	4234803	ADKPDJODVUTEIT-BYPYZUCNSA-N	170.241	0.545	0	50	ACAA	in-vitro
Cc1nnc(SCC(=O)O)o1	4559495	OGZGEDAMVAUHEP-UHFFFAOYSA-N	174.181	0.555	0	50	ACAA	in-vitro
Cc1ccc(S(=O)(=O)O)cn1	6485569	QFPGRDDFLCHSMR-UHFFFAOYSA-N	173.193	0.637	0	50	ACAA	in-vitro
CCN1CCCC[C@@H]1C(=O)O	19087803	YTPIYJQYZRVUHW-SSDOTTSWSA-N	157.213	0.945	0	50	ACAA	in-vitro
O=c1ccc2ccc(=O)[nH]c2[nH]1	22057718	LJALSNRALPCDMH-UHFFFAOYSA-N	162.148	0.216	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@H]2CC[C@@H]1O2	34108057	UYLYISCHTFVYHN-PBXRRBTRSA-N	142.154	0.639	0	50	ACAA	
CCNCCCC(=O)OC	37249892	PEOHFFPBAXUCQI-UHFFFAOYSA-N	145.202	0.549	0	50	ACAA	
Cn1cc(CCCN)cn1	43559435	UFYZSPYVYKTZCA-UHFFFAOYSA-N	139.202	0.311	0	50	ACAA	in-vitro
CCC[C@H](CN)C(=O)OCC	66348361	QOIXAMBISULXTR-SSDOTTSWSA-N	159.229	0.925	0	50	ACAA	in-vitro
NC(=O)CC1CCOCC1	86014430	IIPOZVLOXPIXKG-UHFFFAOYSA-N	143.186	0.288	0	50	ACAA	in-vitro
CS(=O)(=O)CC1CCC(N)CC1	113265674	ISVAEECBNYJRAX-UHFFFAOYSA-N	191.296	0.549	0	50	ACAA	
Cn1nc(C=O)nc1C1CC1	142902694	AYZDKBIHKNQMGT-UHFFFAOYSA-N	151.169	0.505	0	50	ACAA	
CO[C@@H]1CCN[C@H](C)C1	146376933	OJWDYZDILBYSCB-RNFRBKRXSA-N	129.203	0.773	0	50	ACAA	in-vitro
Nc1ccc(S(=O)(=O)N2CC2)cc1	200064451	CBKNJOUIJSEDQR-UHFFFAOYSA-N	198.247	0.273	0	50	ACAA	
COC(=O)C12CC(CC(=O)O)(C1)C2	238375130	LUHZDMKRIAUCOY-UHFFFAOYSA-N	184.191	0.804	0	50	ACAA	
O=Cc1c(C(=O)O)ccc2c1OCO2	238659628	BFGFSRHSSGWAFO-UHFFFAOYSA-N	194.142	0.926	0	50	ACAA	
Cc1cnncc1CO	261508875	XWXAVLAHXJPLBC-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	
C[C@@H](O)[C@@H](C)NC(=O)c1cccnc1	306751155	NDZCGPCPBNYHFF-HTQZYQBOSA-N	194.234	0.581	0	50	ACAA	
O=C1NC(=O)[C@@H](Cc2ccccc2)N1	87031	DBOMTIHROGSFTI-MRVPVSSYSA-N	190.202	0.437	0	50	ACAA	in-vitro
S=C(n1ccnc1)n1ccnc1	156304	RAFNCPHFRHZCPS-UHFFFAOYSA-N	178.220	0.761	0	50	ACAA	in-vitro
Nc1cccc2nccn12	337657	XSNBOUDHWWROII-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
Nc1ccccc1S(=O)(=O)O	1530395	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	173.193	0.516	0	50	ACAA	endogenous,in-vitro
O=C(O)[C@H]1C[C@]1(C(=O)O)C(F)(F)F	1774502	PKHUWUZQELPYRZ-MVHIGOERSA-N	198.096	0.724	0	50	ACAA	
CCCNCCOC	2516942	UDZCEFCJEGGQOJ-UHFFFAOYSA-N	117.192	0.632	0	50	ACAA	in-vitro
CC(C)n1c(=O)[nH][nH]c1=S	13658479	PHDLLTVRFGQCDQ-UHFFFAOYSA-N	159.214	0.815	0	50	ACAA	in-vitro
CN(C)c1nc(N)c(N=O)c(O)n1	17061509	WQJLLOCUCJRMMW-UHFFFAOYSA-N	183.171	0.228	0	50	ACAA	in-vitro
O=C(O)c1cc(F)ccn1	21304417	DOJINJNLDNIFBN-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
Nc1n[nH]c2cnccc12	25924163	LGZRIKTZAOPKET-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCc2[nH]cnc2C1	34385180	MJLAMGHGLJXZLT-LURJTMIESA-N	180.207	0.688	0	50	ACAA	
C1COC2(C1)CCNCC2	36533247	KVYOWXUQJLOCIA-UHFFFAOYSA-N	141.214	0.919	0	50	ACAA	in-vitro
CCOC(=O)C(C(C)=O)C(C)=O	100006655	YMCDYRGMTRCAPZ-UHFFFAOYSA-N	172.180	0.344	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCN(C)C1=O	148661028	GFCZCYCTEGTOBA-LURJTMIESA-N	171.196	0.028	0	50	ACAA	in-vitro
Nc1cc(C(=O)O)cc(C(=O)O)c1O	149050399	NRLAHLDJPVUAFP-UHFFFAOYSA-N	197.146	0.371	0	50	ACAA	
Cc1cccc(COCC(=O)O)n1	156726252	JEGIIVGTVPOAQZ-UHFFFAOYSA-N	181.191	0.991	0	50	ACAA	
NC[C@@]1(CO)C[C@H]2CC[C@H]1C2	168111815	BUBOKFNEOPKUKI-XHNCKOQMSA-N	155.241	0.744	0	50	ACAA	
CN1C[C@H](C(=O)O)C(F)(F)C1	213864448	DKIZLXNVTNPSPN-SCSAIBSYSA-N	165.139	0.268	0	50	ACAA	
COc1cc(C(=O)CN)ccc1O	222672483	FYNRSZWMMZSECJ-UHFFFAOYSA-N	181.191	0.542	0	50	ACAA	
O[C@@H]1CCCC[C@H]1[C@H]1COCCN1	241383420	MVFWFHRBUWLEME-IVZWLZJFSA-N	185.267	0.526	0	50	ACAA	
O=C1CCN(C2CC2)C[C@@H]1F	536952747	DUBMCQHYQWFQGM-ZETCQYMHSA-N	157.188	0.762	0	50	ACAA	
CC(=O)N1CCC[C@]2(CCN(C)C2)C1	615626004	JSXWELJBRIYQQH-LLVKDONJSA-N	196.294	0.951	0	50	ACAA	
C=CC(=O)NC[C@@H]1CC(F)(F)CO1	885571066	SQBCUUSZMIVQDX-LURJTMIESA-N	191.177	0.713	0	50	ACAA	
CCC[C@@H]1CN=C(N2CC[C@H]2CO)N1	1776003906	JSBRBWMKALBZKB-BDAKNGLRSA-N	197.282	0.181	0	50	ACAA	
C=CC(=O)N[C@H]1CCC[C@@]1(C)O	1875374619	AMUSYZBFIOPRHO-IONNQARKSA-N	169.224	0.592	0	50	ACAA	
NCCc1ccc(O)cc1	2233	DZGWFCGJZKJUFP-UHFFFAOYSA-N	137.182	0.893	0	50	ACAA	endogenous,world
O=C1C2=C(CCCC2)C(=O)N1CO	403376	QQHOVRKETYPQHY-UHFFFAOYSA-N	181.191	0.176	0	50	ACAA	in-vitro
O=C(NCCO)C1CCCCC1	1697229	ZZISDKBMXAZCIP-UHFFFAOYSA-N	171.240	0.675	0	50	ACAA	
N=C(N)[C@H](O)c1ccccc1	2014686	AFXGCWGNLJLYEZ-SSDOTTSWSA-N	150.181	0.656	0	50	ACAA	
O[C@H]1CCCC[C@@H]1O	3851104	PFURGBBHAOXLIO-WDSKDSINSA-N	116.160	0.282	0	50	ACAA	in-vitro
CC[C@@H](O)CC(=O)O	4975461	REKYPYSUBKSCAT-SCSAIBSYSA-N	118.132	0.232	0	50	ACAA	endogenous,in-man
COC(=O)c1nccs1	5225693	YRMZUOPMHMPNPG-UHFFFAOYSA-N	143.167	0.930	0	50	ACAA	in-vitro
N[C@H](C(=O)O)c1ccco1	6059074	DYFYPSCJKBYYNK-YFKPBYRVSA-N	141.126	0.364	0	50	ACAA	
Nc1nc(Cl)c2cn[nH]c2n1	19089103	ASKOHPBJRRSUSJ-UHFFFAOYSA-N	169.575	0.589	0	50	ACAA	in-vitro
CC(C)C[C@@H](N)c1ncnn1C	19091744	YOIGCOHFFYEZLZ-SSDOTTSWSA-N	168.244	0.861	0	50	ACAA	in-vitro
C1CCC2(CC1)CNCCN2	22927746	VVBIFWHTQJEQQD-UHFFFAOYSA-N	154.257	0.882	0	50	ACAA	in-vitro
CCOC(=O)N1CCC[C@H](CO)C1	35248105	NJAMSCPMLHBPSY-QMMMGPOBSA-N	187.239	0.847	0	50	ACAA	
CCOC(=O)C1(CO)CC1	36532626	PAILVKQSHRJIPE-UHFFFAOYSA-N	144.170	0.322	0	50	ACAA	in-vitro
CC(=O)c1ncc(C)cn1	39052576	CPAIFRKMZDAHFF-UHFFFAOYSA-N	136.154	0.988	0	50	ACAA	in-vitro
C[C@]1(CCC(=O)O)CCC(=O)N1	75560839	IYZLKGGASXHCNA-MRVPVSSYSA-N	171.196	0.520	0	50	ACAA	in-vitro
CCO[C@@H]1CN(CC)C[C@@H]1N	204312458	NXWPZLVVLITYTP-JGVFFNPUSA-N	158.245	0.054	0	50	ACAA	
O=C(O)c1nccn1C1CCOCC1	221434929	KZZSAFIEGIVCKQ-UHFFFAOYSA-N	196.206	0.933	0	50	ACAA	
CCN1C[C@H](N)C(C)(C)C1	307557674	BSRWLFIONUWNJM-ZETCQYMHSA-N	142.246	0.675	0	50	ACAA	
O=C(O)[C@@H]1CCN1CCF	575432158	YIPZKIJOBAFVOB-YFKPBYRVSA-N	147.149	0.115	0	50	ACAA	
CC12CC(CCN)(CO1)C2	1772795150	CCQGLKFGBRQDLI-UHFFFAOYSA-N	141.214	0.904	0	50	ACAA	
Cc1nnc([C@]23CC[C@H]2CCN3)o1	1775955516	AVOYONGMMFZSCE-CBAPKCEASA-N	179.223	0.977	0	50	ACAA	
NNc1ncccc1C(=O)O	103516	IZCVLYJVVCABBV-UHFFFAOYSA-N	153.141	0.065	0	50	ACAA	in-vitro
OC[C@@H]1CCOC1	389620	PCPUMGYALMOCHF-YFKPBYRVSA-N	102.133	0.015	0	50	ACAA	in-vitro
CC(C)CO	1687155	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N	74.123	0.635	0	50	ACAA	endogenous,in-man
OCCCNCc1ccncc1	1692505	JCRHBJDXSHWFLX-UHFFFAOYSA-N	166.224	0.554	0	50	ACAA	in-vitro
COC(=O)[C@H](O)Cc1ccccc1	4071956	NMPPJJIBQQCOOI-SECBINFHSA-N	180.203	0.763	0	50	ACAA	in-vitro
CNc1nc(N)ns1	4800524	NFNNVIKJFAKZCY-UHFFFAOYSA-N	130.176	0.162	0	50	ACAA	
NC(=S)N1CCCC1	5566863	DJQOGYTZMZEXJN-UHFFFAOYSA-N	130.216	0.326	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@H]21	16697151	YPCQQZHIBTVQAB-JGVFFNPUSA-N	198.266	0.825	0	50	ACAA	in-vitro
CCOC(=O)c1c[nH]c(N)n1	19091522	NGJGNTZJCFFZLK-UHFFFAOYSA-N	155.157	0.169	0	50	ACAA	in-vitro
Nc1nnc([C@@H]2CCCO2)o1	19279675	SGIYQJYIQHIAKP-BYPYZUCNSA-N	155.157	0.503	0	50	ACAA	in-vitro
Cc1cc(C)n2c(=O)[nH]nc2n1	22126693	KJSPUHDSNMIONN-UHFFFAOYSA-N	164.168	0.034	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C(=O)C2CCN1CC2	22205323	ZJSQPPLVZFFPOW-MRVPVSSYSA-N	197.234	0.213	0	50	ACAA	
Cc1ccc(O)c(C=O)n1	33414685	RDQQJPSVWVFAJK-UHFFFAOYSA-N	137.138	0.908	0	50	ACAA	in-vitro
N[C@H](CO)c1ccc(F)cc1	34384613	SRQPEYLZIUEVIA-MRVPVSSYSA-N	155.172	0.818	0	50	ACAA	in-vitro
FCC1CCNCC1	38995458	NMAWKWXNYXZOPN-UHFFFAOYSA-N	117.167	0.956	0	50	ACAA	in-vitro
Cc1nnc(CCN)s1	39140414	NMSMMEJJXLUOFU-UHFFFAOYSA-N	143.215	0.348	0	50	ACAA	in-vitro
CON(C)C(=O)c1ccco1	44069301	ZPMBEUDMVUSUOS-UHFFFAOYSA-N	155.153	0.913	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC(C)(C)C[C@@H]1O	45071473	LIOQNRJTTDJEAH-RQJHMYQMSA-N	172.224	0.957	0	50	ACAA	
COc1nccnc1C(=O)O	54552777	HIQNMBCMDBUWJV-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
OCc1nc(C(F)(F)F)no1	70461105	XSBJPDRLQJPUNB-UHFFFAOYSA-N	168.074	0.581	0	50	ACAA	
Cc1cc2oc(=O)cc(O)c2c(=O)o1	100646211	JVDRIKFYHYUOEY-UHFFFAOYSA-N	194.142	0.760	0	50	ACAA	
O=S1(=O)C2C=C[C@@H]3C1[C@H]3C=C2	101036746	MSTRSPZTFFNPRT-BWWPFHEWSA-N	168.217	0.524	0	50	ACAA	
F[C@@H]1CNC[C@@H]2C[C@H]12	110915721	MDUJFLHUXRIJHZ-HCWXCVPCSA-N	115.151	0.564	0	50	ACAA	
COC(=O)[C@@H](N)c1cscn1	126503378	IICCPGIJBMOLOJ-YFKPBYRVSA-N	172.209	0.316	0	50	ACAA	
C[C@H](CO)[C@H]1CCO1	149845458	LUGYGYBPXWUCRA-PHDIDXHHSA-N	116.160	0.404	0	50	ACAA	
COC(=O)c1onc2ncnc(O)c12	526059803	JGYVYJRGRCNFCK-UHFFFAOYSA-N	195.134	0.110	0	50	ACAA	
C=CC(=O)N1CCN(C(C)C)C(=O)C1	685940746	SQFOKCKEWICJIQ-UHFFFAOYSA-N	196.250	0.252	0	50	ACAA	
CN1CC[C@@](O)([C@@H](N)C(C)(C)C)C1	958528511	PGWQSZJURPMCDQ-WPRPVWTQSA-N	186.299	0.426	0	50	ACAA	
N[C@H](Cc1cccc(F)c1)C(=O)O	113787	VWHRYODZTDMVSS-MRVPVSSYSA-N	183.182	0.780	0	50	ACAA	biogenic,in-vitro
CC(C)(C)C(=N)N	162996	FNHMJTUQUPQWJN-UHFFFAOYSA-N	100.165	0.968	0	50	ACAA	
Cc1cc(C=O)c(C)n1-n1cnnc1	169534	PXZWZLYLNTZEBR-UHFFFAOYSA-N	190.206	0.820	0	50	ACAA	in-vitro
CCCO	895969	BDERNNFJNOPAEC-UHFFFAOYSA-N	60.096	0.389	0	50	ACAA	endogenous,world
[O-][n+]1ccnc(Cl)c1	1591232	ICTJTHXSPXEBFR-UHFFFAOYSA-N	130.534	0.368	0	50	ACAA	in-vitro
CCOC(=O)NC	1648261	SURZCVYFPAXNGN-UHFFFAOYSA-N	103.121	0.362	0	50	ACAA	in-vivo
CCC[C@@H](C)C(N)=O	1670545	NTLKAXQBFYZMAH-RXMQYKEDSA-N	115.176	0.908	0	50	ACAA	
CC[C@@H](C)N[C@@H]1CCS(=O)(=O)C1	2458647	IYMHRCANDIVXEC-HTQZYQBOSA-N	191.296	0.562	0	50	ACAA	
NS(=O)(=O)c1ccc(F)cc1	2571408	LFLSATHZMYYIAQ-UHFFFAOYSA-N	175.184	0.473	0	50	ACAA	in-vivo
O=C(NC1CCCC1)N1CCOCC1	4814235	XUMMRTVSBLCLEN-UHFFFAOYSA-N	198.266	0.971	0	50	ACAA	
Cc1ccc(C[C@@H](N)C(=O)O)nc1	6256302	KGYQCBBDLIEYEA-MRVPVSSYSA-N	180.207	0.344	0	50	ACAA	
CCCc1cc(N)n[nH]1	12359877	SNRYBQUHJRIMJO-UHFFFAOYSA-N	125.175	0.944	0	50	ACAA	in-vitro
CCc1nc[nH]c(=O)c1F	16158677	ZEMRCKIJEFNNCO-UHFFFAOYSA-N	142.133	0.471	0	50	ACAA	in-vitro
COC(=O)c1cncc(CO)c1	34515887	UXSXEOUOALNTGR-UHFFFAOYSA-N	167.164	0.361	0	50	ACAA	in-vitro
CCOC(=O)C(=O)c1cccnc1	39236334	KVEJGPKUSPYFIE-UHFFFAOYSA-N	179.175	0.827	0	50	ACAA	in-vitro
Nc1nnc([C@@H]2CCC(=O)N2)s1	54957001	BSDXEPKNVVNLKW-VKHMYHEASA-N	184.224	0.071	0	50	ACAA	in-vitro
Cc1cc(O)n2ccnc2n1	100732556	XMHZAUAGCWKBII-UHFFFAOYSA-N	149.153	0.743	0	50	ACAA	
CCn1nccc1O	101406707	KUMOFUUGDHNASQ-UHFFFAOYSA-N	112.132	0.609	0	50	ACAA	
COC(=O)C[C@@H]1CCOC1	140752494	AQUBZCCIRKXELS-LURJTMIESA-N	144.170	0.586	0	50	ACAA	
C[C@H]1C[C@H](CO)C[C@@H](C)N1	242463524	DEAMSLZUEGXIFC-RNLVFQAGSA-N	143.230	0.755	0	50	ACAA	
NCC[C@H]1CCN(Cc2ccon2)C1	723702185	YOFPQGDCWDHOLY-VIFPVBQESA-N	195.266	0.845	0	50	ACAA	
N[C@H](C1CC1)[C@@]1(O)CCCOC1	958527499	ANRBLEWDJNUBDZ-RKDXNWHRSA-N	171.240	0.265	0	50	ACAA	
C[C@@]1(CN)CN(C2CCC2)C1=O	1536220068	GEJCMOVXNKCCJT-SECBINFHSA-N	168.240	0.346	0	50	ACAA	
NC1(C(=O)O)CC2(CC(F)C2)C1	1857787101	FPWDIKNIHJVSJY-UHFFFAOYSA-N	173.187	0.681	0	50	ACAA	
N[C@H]1CCC[C@H]1C(=O)O	1558053	JWYOAMOZLZXDER-UHNVWZDZSA-N	129.159	0.198	0	50	ACAA	in-vitro
C1CC[C@H](O[C@@H]2CCNC2)OC1	2386581	JCZDMBKPCOKANB-BDAKNGLRSA-N	171.240	0.892	0	50	ACAA	
COc1ccnc(C(N)=O)c1	4352698	DYHMIVKBJSIOCH-UHFFFAOYSA-N	152.153	0.189	0	50	ACAA	in-vitro
O=C(O)/C=C(/Br)C(=O)O	4787542	SOWPGKJPEXNMCS-OWOJBTEDSA-N	194.968	0.434	0	50	ACAA	
C[n+]1ccc(-[n+]2ccccc2)cc1	4826574	URXKLKHHSLPTLV-UHFFFAOYSA-N	172.231	0.788	0	50	ACAA	
CC(C)(CO)NCc1ccccn1	6858849	OTDMSDHYROHOSO-UHFFFAOYSA-N	180.251	0.942	0	50	ACAA	in-vitro
O=C(O)C12CCCN1CCC2	15021933	UXHYWADURMRPON-UHFFFAOYSA-N	155.197	0.699	0	50	ACAA	in-vitro
O=C1CCCN1[C@@H]1CCCNC1	19421986	BZRSOJJKKGRFNG-MRVPVSSYSA-N	168.240	0.361	0	50	ACAA	in-vitro
O=C1CCCN1[C@H]1CCCNC1	19421988	BZRSOJJKKGRFNG-QMMMGPOBSA-N	168.240	0.361	0	50	ACAA	in-vitro
NCCCc1nnc2ccccn12	19487618	RJLABOPWJFIVQY-UHFFFAOYSA-N	176.223	0.621	0	50	ACAA	in-vitro
CCCN1CCC[C@@H](N)C1	32445511	DXTMBWZGZFPDLS-MRVPVSSYSA-N	142.246	0.820	0	50	ACAA	in-vitro
Cc1ccc(C(=O)O)[nH]c1=O	34235495	NYYNYEHQYYKGFO-UHFFFAOYSA-N	153.137	0.382	0	50	ACAA	in-vitro
COC(=O)c1cc(N)cnc1OC	34284762	DLZBLXAUYGGWBD-UHFFFAOYSA-N	182.179	0.459	0	50	ACAA	in-vitro
CNC(=O)c1cc(NC)ccn1	35673683	YKMVOSKHDGRIPD-UHFFFAOYSA-N	165.196	0.483	0	50	ACAA	in-vitro
CC(C)Oc1cc(N)n[nH]1	39122290	BAYGRDORJOSALU-UHFFFAOYSA-N	141.174	0.779	0	50	ACAA	
COCc1nc2c([nH]1)CCCNC2=O	65498903	KZSNDQCORBZBSO-UHFFFAOYSA-N	195.222	0.232	0	50	ACAA	
O=Cc1cncc(O)c1	66327857	LMCXPBAARDWGRD-UHFFFAOYSA-N	123.111	0.600	0	50	ACAA	in-vitro
OCc1nc2ccccn2n1	140850890	VRFMXYHKQSUHPJ-UHFFFAOYSA-N	149.153	0.222	0	50	ACAA	
Cn1cnnc1[C@@H]1CCC[C@@H]1C(=O)O	160652379	YBALDRJAALHWIK-RQJHMYQMSA-N	195.222	0.783	0	50	ACAA	
N[C@H](c1cncnc1)C1(O)CCC1	238633786	MZRQIKZSFPSYQA-MRVPVSSYSA-N	179.223	0.391	0	50	ACAA	
COC(=O)[C@@]1(CN)CC12CCOCC2	260187975	UMNVCCXTOBIORG-JTQLQIEISA-N	199.250	0.305	0	50	ACAA	
CON(C)C(=O)[C@H]1C[C@@H]1F	261361482	QHFDQGGIAVWDQC-WHFBIAKZSA-N	147.149	0.364	0	50	ACAA	
CCCNC(=O)N[C@@H]1CC[C@H](N)C1	307007588	GHZFVOQOSDGOAP-JGVFFNPUSA-N	185.271	0.575	0	50	ACAA	
CN[C@@H]1CC[S@](=N)(=O)C1	685944160	UEENHLAKPNXRPW-ANLVUFKYSA-N	148.231	0.025	0	50	ACAA	
C/C=C/C(=O)Nc1ncc(C(=O)O)o1	725256398	JQYDJKXGKZMLAS-NSCUHMNNSA-N	196.162	0.887	0	50	ACAA	
CC(C)[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2	958527690	DVAFHZULHWVJSX-JDUUOCRZSA-N	198.310	0.615	0	50	ACAA	
CC[C@@H](N)[C@@]1(O)CCCSC1	958528721	SLQRHUVFNBMBHV-HTQZYQBOSA-N	175.297	0.982	0	50	ACAA	
O=C(O)COc1ccnc(C(=O)O)c1	958528926	YPYMPMYLKVNSEV-UHFFFAOYSA-N	197.146	0.243	0	50	ACAA	
CO[C@@H]1[C@H](N)[C@H]2CCC[C@H]21	1536221865	MOTXTPXYTRYOSD-OSMVPFSASA-N	141.214	0.759	0	50	ACAA	
NOCC=CCl	1857775667	XGNHRRHYGMFKAQ-UHFFFAOYSA-N	107.540	0.629	0	50	ACAA	
Nc1cccc(N)c1	164650	WZCQRUWWHSTZEM-UHFFFAOYSA-N	108.144	0.851	0	50	ACAA	aggregator,in-vitro
COc1ccc(N)nn1	331864	YPWBPONDYDVMLX-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	in-vitro
CCc1c[n+]([O-])c(C)cc1N	393333	ABGNOPFGCRHHHF-UHFFFAOYSA-N	152.197	0.773	0	50	ACAA	
CC[C@@](C)(N)C(=O)O	901763	GCHPUFAZSONQIV-RXMQYKEDSA-N	117.148	0.198	0	50	ACAA	in-vivo
COc1cc(C)nc(OC)n1	1703245	XEWINPXUCNYESQ-UHFFFAOYSA-N	154.169	0.802	0	50	ACAA	
O=C1N[C@H]2Cc3ccccc3C[C@@H]12	1711513	SIBLEHJQKNTWKH-ZJUUUORDSA-N	173.215	0.900	0	50	ACAA	
CCn1ccc([C@@H](C)N)n1	2732029	CUFUZDIZPDUDPV-ZCFIWIBFSA-N	139.202	0.923	0	50	ACAA	in-vitro
O=C(O)c1ccc(Cn2cncn2)o1	8048370	XVLSHLTXQLXVJF-UHFFFAOYSA-N	193.162	0.618	0	50	ACAA	
CC(C)[C@@H](N)Cn1ccnc1	11848863	WTLWICNVCQQXTL-QMMMGPOBSA-N	153.229	0.866	0	50	ACAA	in-vitro
Cc1nnsc1CO	12359149	MQLRVKHKJCRSBO-UHFFFAOYSA-N	130.172	0.339	0	50	ACAA	in-vitro
c1cn(C[C@H]2CCCN2)cn1	19090131	VLNMFRPPGPXJHP-MRVPVSSYSA-N	151.213	0.635	0	50	ACAA	in-vitro
CC[C@H](N)CN(C)C	19368457	AKRUIVSMWDCKNI-LURJTMIESA-N	116.208	0.285	0	50	ACAA	in-vitro
Cc1nccc(N)c1N	40448329	CXCMHIHWZCWXQU-UHFFFAOYSA-N	123.159	0.554	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)C(C)(C)C	52521504	WCYLIGGIKNKWQX-RXMQYKEDSA-N	145.202	0.533	0	50	ACAA	in-vitro
Nc1cc(OCc2cccnc2)n[nH]1	95829780	MNRAYROCGVNEIG-UHFFFAOYSA-N	190.206	0.966	0	50	ACAA	
O=C(O)[C@]12CCC[C@]1(C(=O)O)C2	138179715	QCRFMOJKZTZIAT-HTQZYQBOSA-N	170.164	0.716	0	50	ACAA	
C[C@H]1CC[C@@H](CN)NC1	144051709	IYYBNLPPLIPEOM-BQBZGAKWSA-N	128.219	0.333	0	50	ACAA	
CCOC(=O)[C@]1(C)CCC(=O)NC1	144647459	AWFGBBVOEIEJFQ-SECBINFHSA-N	185.223	0.466	0	50	ACAA	in-vitro
CCc1cc2nncn2c(S)n1	170618074	SLCFBUQRYWDJPH-UHFFFAOYSA-N	180.236	0.975	0	50	ACAA	
CN1C(=O)NCc2ccc(N)cc21	255190083	UWTOYHPXTJTUPQ-UHFFFAOYSA-N	177.207	0.928	0	50	ACAA	
CC(C)(C)[C@H]1C[C@H](O)C(=O)N1	1536219845	RUBSFGUZXBYMRH-NTSWFWBYSA-N	157.213	0.282	0	50	ACAA	
CC[C@H](N)[C@H](C)CN(C)C	1857787375	ZXYNKTYDSDUCCI-SFYZADRCSA-N	144.262	0.921	0	50	ACAA	
CC(C)(C)C(=O)CN	874081	CRTRUQUJSMFWPD-UHFFFAOYSA-N	115.176	0.560	0	50	ACAA	in-vitro
CCN(CC)[C@H]1CCS(=O)(=O)C1	3865820	UWCZTGHNTULPMO-QMMMGPOBSA-N	191.296	0.515	0	50	ACAA	
O=C(O)[C@@H]1N[C@H]2CC[C@@H]1C2	4243210	BMVVXSIHLQYXJJ-NGJCXOISSA-N	141.170	0.212	0	50	ACAA	
CNC(=O)COc1ccccc1F	10154884	PILBFARGZKFRDB-UHFFFAOYSA-N	183.182	0.951	0	50	ACAA	
O=C(O)[C@@H]1CCCN1C(=O)C1CC1	11890644	JMTBEFVTZHIDBT-ZETCQYMHSA-N	183.207	0.472	0	50	ACAA	
O=C(O)C1=COCC1	12649694	XKWMSKXDFJSKJO-UHFFFAOYSA-N	114.100	0.375	0	50	ACAA	in-vitro
Cc1nc(CN2CCNCC2)cs1	19735754	RZWRPESYZFJDIU-UHFFFAOYSA-N	197.307	0.857	0	50	ACAA	in-vitro
CS(=O)(=O)Cc1ccc(CN)cc1	36378439	SZHQMBFLAZHRLB-UHFFFAOYSA-N	199.275	0.690	0	50	ACAA	in-vitro
Cc1nnc(C(=O)O)s1	38804027	JQLASBNYQPPBCN-UHFFFAOYSA-N	144.155	0.545	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCC[C@@H]1C(=O)O	39116471	KYGFHAUBFNTXFK-WDSKDSINSA-N	172.180	0.660	0	50	ACAA	in-vitro
CCOC(=O)c1nnc2ccncn12	86829434	AHLRKGHZGPPDCM-UHFFFAOYSA-N	192.178	0.301	0	50	ACAA	
CC(=O)c1ncccc1O	95483608	DYFSAZGSIBFUAI-UHFFFAOYSA-N	137.138	0.990	0	50	ACAA	in-vitro
O=C1C[C@@H](Cc2cccnc2)C(=O)N1	112557512	XOMCEDJRZVAAEP-MRVPVSSYSA-N	190.202	0.287	0	50	ACAA	
CCOC(=O)[C@@H]1NC[C@@H]2C[C@H]21	166396945	QJFZMDWMBRUEMA-RRKCRQDMSA-N	155.197	0.157	0	50	ACAA	
B1Oc2ccccc2O1	169743063	CENMEJUYOOMFFZ-UHFFFAOYSA-N	119.916	0.724	0	50	ACAA	in-vitro
O=C(O)c1ccnc(OCC2CC2)n1	231956331	FNQXPXQUYOQPFE-UHFFFAOYSA-N	194.190	0.964	0	50	ACAA	
O=C(O)[C@@H]1C[C@@H]2CNC[C@@H]2C1	584601488	XJFXVZKUPVAERR-POBXSPIYSA-N	155.197	0.317	0	50	ACAA	
CC[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2	958528012	MFUNIQPEPFZSJF-GFMAATOTSA-N	184.283	0.369	0	50	ACAA	
NC(=O)[C@H]1CCNC2(CC2)C1	1772799720	KTEVWACCSZOYFB-LURJTMIESA-N	154.213	0.004	0	50	ACAA	
CCc1c(C)cc(C(N)=O)c(=O)n1C	1857691892	FPNXITRYGROUAE-UHFFFAOYSA-N	194.234	0.355	0	50	ACAA	
NC(=O)c1cscn1	2046868	PQQRHWFRZHFGFM-UHFFFAOYSA-N	128.156	0.242	0	50	ACAA	
C=C(F)C(=O)OC	2525784	ZTZJVAOTIOAZGZ-UHFFFAOYSA-N	104.080	0.643	0	50	ACAA	
COc1cc([C@H](N)C(=O)O)ccc1O	2582484	FHICNDDORUKGPD-QMMMGPOBSA-N	197.190	0.485	0	50	ACAA	in-vitro
Nc1nc2nc[nH]c2c(=S)[nH]1	6382803	WYWHKKSPHMUBEB-UHFFFAOYSA-N	167.197	0.598	0	50	ACAA	fda
CCCCCC(=O)N[C@@H]1CCOC1=O	6655698	ZJFKKPDLNLCPNP-MRVPVSSYSA-N	199.250	0.998	0	50	ACAA	biogenic,in-vitro
CC(C)(C)NC#N	6692911	IBQCYUBVFOFMRI-UHFFFAOYSA-N	98.149	0.856	0	50	ACAA	in-vitro
COc1cccc([C@H](O)CN)c1	11802870	YQMQTEJARSWZPZ-SECBINFHSA-N	167.208	0.687	0	50	ACAA	in-vitro
NCC(=O)Nc1ccc(F)cc1F	11957015	CYHDMIJLSXIJHR-UHFFFAOYSA-N	186.161	0.862	0	50	ACAA	
O=c1nc[nH]c2cc[nH]c12	12504135	UWMXUDUWVFWJPX-UHFFFAOYSA-N	135.126	0.251	0	50	ACAA	in-vivo
COC(=O)c1cncc(C(=O)O)c1	14684163	GUXKBDHITFXEJG-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	in-vitro
COCc1cc(CN)n[nH]1	19093461	HLOSAEZLPPECDU-UHFFFAOYSA-N	141.174	0.015	0	50	ACAA	in-vitro
O=C(O)Cc1cnc[nH]1	19735138	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	126.115	0.037	0	50	ACAA	endogenous,in-man
N[C@@H](C(=O)O)C1CCC1	22013244	FZENWFNLDOYYFB-RXMQYKEDSA-N	129.159	0.198	0	50	ACAA	in-vitro
COC(=O)CC1CCOCC1	38536988	AQZRATSFTMXYLW-UHFFFAOYSA-N	158.197	0.976	0	50	ACAA	in-vitro
CCOC(=O)CNC1CCC1	39057964	FIOLOFIECHQMLW-UHFFFAOYSA-N	157.213	0.692	0	50	ACAA	in-vitro
Cc1[nH]nc2ncc(N)cc12	39947127	YMIOCQRPGZZJIL-UHFFFAOYSA-N	148.169	0.849	0	50	ACAA	in-vitro
CC(C)N1CC[C@@H](O)C1	43794305	MYFPIRLHESHOGR-SSDOTTSWSA-N	129.203	0.461	0	50	ACAA	in-vitro
OCCCOCC(F)F	130776188	VYUMDXAMZOTVIO-UHFFFAOYSA-N	140.129	0.651	0	50	ACAA	in-vitro
CNCc1cc(C#N)n(C)n1	144997286	HPMMSQUICAYILZ-UHFFFAOYSA-N	150.185	0.011	0	50	ACAA	
COC(=O)[C@H]1CNCC1(F)F	215515471	AOIBLFGAAQOEJP-SCSAIBSYSA-N	165.139	0.014	0	50	ACAA	
NC[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42	238852517	GJPOCFPJGSMFHL-IHCGBPIYSA-N	191.274	0.454	0	50	ACAA	in-vitro
C=CC(=O)N(CC)c1cnn(C)c1	1356519571	FCIDYOLOOJVQHI-UHFFFAOYSA-N	179.223	0.959	0	50	ACAA	
COCc1nnc(CN2CCCC2)o1	1875279066	MMQFIHCEAUUPSY-UHFFFAOYSA-N	197.238	0.812	0	50	ACAA	
CN(C)CCCN(C)C	388176	DMQSHEKGGUOYJS-UHFFFAOYSA-N	130.235	0.500	0	50	ACAA	in-vitro
Nc1cc(S(=O)(=O)O)ccc1O	1576860	ULUIMLJNTCECJU-UHFFFAOYSA-N	189.192	0.221	0	50	ACAA	in-vitro
CCCn1cc(CN)cn1	2538034	VEDJQINYVJOHTP-UHFFFAOYSA-N	139.202	0.752	0	50	ACAA	in-vitro
COC(=O)C[C@@H](C)C(=O)O	2558238	UVQYBUYGFBXQGO-SCSAIBSYSA-N	146.142	0.270	0	50	ACAA	in-vitro
c1ncn(CN2CCCC2)n1	5522108	XZYCEWHXXTUMQY-UHFFFAOYSA-N	152.201	0.331	0	50	ACAA	
NC[C@H](CO)Cc1cccs1	11978338	CGPMMCUNQQDJFP-SSDOTTSWSA-N	171.265	0.858	0	50	ACAA	in-vitro
N=C(N)[C@@H]1COc2ccccc2O1	13466514	ARTBJOMHJYNLQB-QMMMGPOBSA-N	178.191	0.762	0	50	ACAA	in-vitro
COC(=O)/C=C(\C)C(=O)OC	13552321	WQEXBUQDXKPVHR-SNAWJCMRSA-N	158.153	0.279	0	50	ACAA	in-vitro
CCC(CC)[C@H](N)C(=O)O	14967106	IXLUUORVBOXZGB-LURJTMIESA-N	145.202	0.835	0	50	ACAA	biogenic,in-vitro
Nc1cccc(F)c1N	16158506	OJSCBKGRGMBEEW-UHFFFAOYSA-N	126.134	0.990	0	50	ACAA	in-vitro
O=c1[nH]nc(O)c2c1CCCC2	17044797	IQOSUJMDLDGCKD-UHFFFAOYSA-N	166.180	0.354	0	50	ACAA	
c1cn(C[C@@H]2CCCN2)cn1	19090134	VLNMFRPPGPXJHP-QMMMGPOBSA-N	151.213	0.635	0	50	ACAA	
COc1cc2[nH]c(=O)[nH]c2cc1N	19092886	KIZFSHBBEAAUOZ-UHFFFAOYSA-N	179.179	0.447	0	50	ACAA	in-vitro
COC(=O)C(C)(F)F	34617234	RWBWZPDOQVNCHU-UHFFFAOYSA-N	124.086	0.815	0	50	ACAA	in-vitro
O=c1[nH]ncn1-c1ccc(F)cc1	38537134	JHPNUFYUIFSEPU-UHFFFAOYSA-N	179.154	0.700	0	50	ACAA	in-vitro
CCOC(=O)c1cc(N)ccn1	39058498	JEGLDMPBDKDOQM-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
COC(=O)CC(=O)C1CCC1	44682131	VOLSRTAMKIBBTQ-UHFFFAOYSA-N	156.181	0.919	0	50	ACAA	in-vitro
CN1CC[C@@H]2CNCC[C@H]21	82410151	APQINZAHFHXIRJ-HTQZYQBOSA-N	140.230	0.300	0	50	ACAA	in-vitro
O=C(O)c1cc(-c2cnccn2)on1	87546456	LGEIAXHZEBTDSN-UHFFFAOYSA-N	191.146	0.830	0	50	ACAA	
O=C(O)[C@@]12CCNC[C@H]1C2	106166960	DIITVVANFKGDNX-IYSWYEEDSA-N	141.170	0.071	0	50	ACAA	
NCc1cccc2c1CCNC2	125650474	KFMLTYWCWVYQIL-UHFFFAOYSA-N	162.236	0.791	0	50	ACAA	
CN1CCC(=O)CCC1=O	167373377	RGVLDEAVKGKAPX-UHFFFAOYSA-N	141.170	0.198	0	50	ACAA	
COC(=O)[C@H]1Cc2c(O)cccc2N1	215989600	MDOBAIQGRXOKAG-MRVPVSSYSA-N	193.202	0.902	0	50	ACAA	
CO[C@H]1C[C@H](O)C[C@@H](OC)C1	238853836	LGSMLWJSCSQCNV-WHUPJOBBSA-N	160.213	0.561	0	50	ACAA	in-vitro
NC1(C2=NCCN2)CCCCC1	306367071	KDDZFFJIRXSWJV-UHFFFAOYSA-N	167.256	0.650	0	50	ACAA	
CC(=O)[C@H](C)CC(=O)O	1689749	NFIWUVRBASXMGK-SCSAIBSYSA-N	130.143	0.686	0	50	ACAA	in-vitro
COCCCNC1CCN(C)CC1	2383000	HZXTVHVKRLJKAY-UHFFFAOYSA-N	186.299	0.707	0	50	ACAA	
COC(=O)CC(=O)C1CC1	2564762	RIJWDPRXCXJDPK-UHFFFAOYSA-N	142.154	0.529	0	50	ACAA	in-vitro
Cn1ccc(C=O)c1	2581754	OXADKJPOZQYWIG-UHFFFAOYSA-N	109.128	0.838	0	50	ACAA	in-vitro
Cc1c([C@H](C)N)cnn1C	2732115	UKAIZVWWRMRVIH-YFKPBYRVSA-N	139.202	0.748	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCCCN1	4028352	OPFURXRZISKMJV-LURJTMIESA-N	143.186	0.603	0	50	ACAA	biogenic,in-vitro
Cc1cnccc1CN	4202963	DZMLSCJHELOPFT-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCO1	4262032	UJJLJRQIPMGXEZ-SCSAIBSYSA-N	116.116	0.250	0	50	ACAA	in-vivo
Nc1cn[nH]c1Cl	5116949	CHWZUWDRNLWSPU-UHFFFAOYSA-N	117.539	0.645	0	50	ACAA	in-vitro
CCOC(=O)c1cc(C=O)[nH]n1	5919814	DURUTRWXAPRQHM-UHFFFAOYSA-N	168.152	0.399	0	50	ACAA	in-vitro
C[C@H](N)Cc1cnccn1	12351298	NUCGDQSFJGMQQA-LURJTMIESA-N	137.186	0.366	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCc2nc[nH]c2C1	12647864	LQXRWFGXMQZLIV-RXMQYKEDSA-N	166.180	0.599	0	50	ACAA	in-vitro
Cc1c[nH]ccc1=O	14982930	RZUBLMCZJPIOPF-UHFFFAOYSA-N	109.128	0.683	0	50	ACAA	in-vitro
Cc1ncnc(C)c1O	39234139	STTRDEPUOJMYIB-UHFFFAOYSA-N	124.143	0.799	0	50	ACAA	
C[C@@H](N)[C@H]1CCCO1	43422326	WRDLTPMUGXTIAM-PHDIDXHHSA-N	115.176	0.513	0	50	ACAA	in-vitro
COC1(OC)CSC1	96024411	ZTGMGBUAOPXGMO-UHFFFAOYSA-N	134.200	0.722	0	50	ACAA	
COC(=O)C[C@H]1CCOC1	140752662	AQUBZCCIRKXELS-ZCFIWIBFSA-N	144.170	0.586	0	50	ACAA	
C[C@@H]1CNCC[C@]1(C)O	159703016	HWLFFLCRXODCCY-RQJHMYQMSA-N	129.203	0.367	0	50	ACAA	
CN(C)S(=O)(=O)n1cccc1	228902414	MOGBZDMJGFCBCX-UHFFFAOYSA-N	174.225	0.143	0	50	ACAA	
C[C@@H]1CN[C@@H]2COCC[C@H]2O1	238854742	PASSMWGQKXTUJS-BWZBUEFSSA-N	157.213	0.152	0	50	ACAA	in-vitro
C=CC(=O)N(CC)Cc1cn(C)nn1	328597821	IWPZOUKRLJZIFV-UHFFFAOYSA-N	194.238	0.350	0	50	ACAA	
CCOCCN(C)Cc1cc[nH]n1	408512971	QBDWBTYFJACOOP-UHFFFAOYSA-N	183.255	0.878	0	50	ACAA	
COCC12CCC(N)(CC1)CO2	1857783492	TUJFHUPSXMBQAH-UHFFFAOYSA-N	171.240	0.673	0	50	ACAA	
Cc1cc(C)n(N)c(=O)c1	86953	YNOHPNCZMTZNPB-UHFFFAOYSA-N	138.170	0.179	0	50	ACAA	in-vitro
O=S(=O)(O)c1ccccc1	1555312	SRSXLGNVWSONIS-UHFFFAOYSA-N	158.178	0.933	0	50	ACAA	in-vitro
CCOC(=O)NC(=O)OCC	1688886	PQVSTLUFSYVLTO-UHFFFAOYSA-N	161.157	0.889	0	50	ACAA	in-vitro
C[C@H]1COC[C@H]1O	2011331	FYIORKUEZVVKEL-CRCLSJGQSA-N	102.133	0.014	0	50	ACAA	in-vitro
Cc1c(N)cnn1C	2578432	JKSYHPUINDBWRF-UHFFFAOYSA-N	111.148	0.311	0	50	ACAA	in-vitro
Cc1ccnc(NCCN)c1	19090978	POLFZJFTWICAOV-UHFFFAOYSA-N	151.213	0.761	0	50	ACAA	in-vitro
CCN1CCCNCC1	19255313	CWFLFGDTTKLLGN-UHFFFAOYSA-N	128.219	0.302	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](C)N1CCOCC1	19797624	MYHDUJKDRGLQBN-MRVPVSSYSA-N	187.239	0.270	0	50	ACAA	in-vitro
COC(=O)[C@H](N)c1cccc(F)c1	20247054	JMMKTQJIEJUDPW-MRVPVSSYSA-N	183.182	0.999	0	50	ACAA	in-vitro
OCCOCCO[C@H]1CCCCO1	22066838	CPCUDERUJBARLD-VIFPVBQESA-N	190.239	0.539	0	50	ACAA	in-vitro
OC1CCN([C@@H]2CCSC2)CC1	23550024	AQTLLNHGCPDPCW-MRVPVSSYSA-N	187.308	0.949	0	50	ACAA	
O=C1NCCNC12CCCC2	31817277	HOOFQCLLFLKXDW-UHFFFAOYSA-N	154.213	0.019	0	50	ACAA	in-vitro
NC1CCN(C2CCC2)CC1	32625187	UBNBYBKLFIIGJX-UHFFFAOYSA-N	154.257	0.962	0	50	ACAA	
O=C1OC[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]12	36455755	KIAQKKYOUVIGII-YTLHQDLWSA-N	152.149	0.113	0	50	ACAA	
N[C@@H]1CCCC[C@H]1N	38174297	SSJXIUAHEKJCMH-PHDIDXHHSA-N	114.192	0.215	0	50	ACAA	world
OCc1ccc(Cl)nc1CO	81169788	AURNCCDRERCCJY-UHFFFAOYSA-N	173.599	0.720	0	50	ACAA	in-vitro
CCC1N2CCCN1CC2	166573036	GFSRBWQVYIJFNL-UHFFFAOYSA-N	140.230	0.744	0	50	ACAA	
O=C1CNC2(CCCC2)C1	218406694	CJJOINNKKUGWTM-UHFFFAOYSA-N	139.198	0.862	0	50	ACAA	
C[C@@H]1CC[C@H](C(=O)O)N[C@@H]1C	307112419	PPMABERJXVCMJH-FSDSQADBSA-N	157.213	0.848	0	50	ACAA	
CS[C@@H](C)CC(=O)N[C@H](C)CN	592965242	UUOJZFMAOIXRNC-RQJHMYQMSA-N	190.312	0.591	0	50	ACAA	
Oc1ncnc2c1nnn2C1CC1	950756202	WRUOVYUXYYFRIO-UHFFFAOYSA-N	177.167	0.262	0	50	ACAA	
C=CC(=O)N(C)[C@@H]1CCC(=O)N(C)C1	952885098	YVIRJYRUVJITBT-MRVPVSSYSA-N	196.250	0.252	0	50	ACAA	
O=C(O)[C@@]1(C(F)F)CCCO1	1535513457	HZVIQYJMIHJNRQ-LURJTMIESA-N	166.123	0.885	0	50	ACAA	
CCOC(=O)C12CC(CN)(C1)O[C@@H]2C	1554770736	LXGJFUDOILVIMF-CUUXFQNZSA-N	199.250	0.446	0	50	ACAA	
COC1CSC1	2166996	RTZXOYWQMBKWJN-UHFFFAOYSA-N	104.174	0.748	0	50	ACAA	in-vitro
NCCNC(=O)OCc1ccccc1	2562440	QMMFTRJQCCVPCE-UHFFFAOYSA-N	194.234	0.872	0	50	ACAA	in-vitro
C[C@H]1CCN(C)C1=O	3622939	BCNBMSZKALBQEF-YFKPBYRVSA-N	113.160	0.485	0	50	ACAA	in-vitro
O=c1cn[nH]c2ccccc12	3888522	UFMBERDMCRCVSM-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
CN1CCCC[C@H]1C(=O)O	4886745	BPSLZWSRHTULGU-LURJTMIESA-N	143.186	0.555	0	50	ACAA	in-vitro
Cn1cccc(C=O)c1=O	6072420	XOMXAUOIYFSKIE-UHFFFAOYSA-N	137.138	0.198	0	50	ACAA	
O=C(O)CCC1OCCO1	15809771	OMRKVBGGCFPFQR-UHFFFAOYSA-N	146.142	0.224	0	50	ACAA	in-vitro
CCC(CC)(CN)C(=O)O	19091071	DJMGOQPIWSFBOK-UHFFFAOYSA-N	145.202	0.836	0	50	ACAA	in-vitro
Nc1cnsc1	20417334	SFJCFBXXCFKVGU-UHFFFAOYSA-N	100.146	0.725	0	50	ACAA	in-vitro
O[C@@H]1CCCOC1	37594164	BHDLTOUYJMTTTM-RXMQYKEDSA-N	102.133	0.158	0	50	ACAA	in-vitro
CN[C@@H]1CCC[C@H](O)C1	38889575	HQAAWQKUJZFQLK-RQJHMYQMSA-N	129.203	0.509	0	50	ACAA	in-vitro
CN[C@@H](C)c1ccon1	39329711	NIFPOQQLWYUCCI-YFKPBYRVSA-N	126.159	0.955	0	50	ACAA	
N[C@H]1NC(=O)c2ccccc21	39598856	XTVJFMACICVAGW-ZETCQYMHSA-N	148.165	0.387	0	50	ACAA	
O=C(O)CNC1=NCCCC1	40163966	SBZPVJZUCUMSGL-UHFFFAOYSA-N	156.185	0.243	0	50	ACAA	in-vitro
CO[C@@H]1CCCNCC1	44682193	MBGKJOCBUBJWCC-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	in-vitro
Cc1c[nH]c(CO)n1	45205735	BLINWUJXZICUTH-UHFFFAOYSA-N	112.132	0.210	0	50	ACAA	in-vitro
Cc1cc(=O)cc(C(=O)O)n1C	72362053	MEAFNJVXTJKASJ-UHFFFAOYSA-N	167.164	0.392	0	50	ACAA	in-vitro
CCOC(=O)C1[C@H]2CNC[C@H]12	100048580	LLYQBDZAXNIXQC-WDSKDSINSA-N	155.197	0.015	0	50	ACAA	in-vitro
NCCOC(F)F	164471093	XVHQHDWOVYAABP-UHFFFAOYSA-N	111.091	0.184	0	50	ACAA	in-vitro
NCc1csc(F)n1	211672929	WHPSIIQLTLOOTF-UHFFFAOYSA-N	132.163	0.741	0	50	ACAA	
FC1(F)CNCCSC1	211900883	LOFCINMENRPZMD-UHFFFAOYSA-N	153.197	0.958	0	50	ACAA	
C[C@@H](C(N)=O)C(=O)c1ccncc1	224070455	CJPUAIIYKHEZDL-ZCFIWIBFSA-N	178.191	0.386	0	50	ACAA	
CN(C)Cc1cc2n(n1)CCNC2	238334573	IJYFZUGDXFEULF-UHFFFAOYSA-N	180.255	0.048	0	50	ACAA	
C[C@@H](N)C1(C)COC1	258912371	VXNMAFYOYOFJFI-RXMQYKEDSA-N	115.176	0.370	0	50	ACAA	
C=CC(=O)N[C@H]1CCOC1(C)C	307366426	NFLHWMGAFAOTLJ-ZETCQYMHSA-N	169.224	0.856	0	50	ACAA	
Cc1nnsc1CNC(N)=S	307589837	BFVZQRJNLBSEGS-UHFFFAOYSA-N	188.281	0.180	0	50	ACAA	
CCOC(=O)c1cc(C2CNC2)[nH]n1	675056304	GXWBZKLSJJMUBS-UHFFFAOYSA-N	195.222	0.273	0	50	ACAA	
NC[C@@]12CCC[C@@H](C1)C(=O)N2	1535639404	ALCXFZKSKLDIRN-POYBYMJQSA-N	154.213	0.004	0	50	ACAA	
CNC[C@@H](O)c1ccc(O)cc1	733	YRCWQPVGYLYSOX-SECBINFHSA-N	167.208	0.645	0	50	ACAA	endogenous,world
CN1CCC(N2CCC[C@@H](O)C2)CC1	215145	FNRJKUVAKQTQCR-LLVKDONJSA-N	198.310	0.537	0	50	ACAA	
CN1CCC[C@H](O)C1	395657	UKANCZCEGQDKGF-LURJTMIESA-N	115.176	0.073	0	50	ACAA	in-vitro
CC[C@@H](C)NC(=O)NC	398394	RCRZYXFYHZOCJQ-RXMQYKEDSA-N	130.191	0.714	0	50	ACAA	
O=C(COC1CCNCC1)NC1CC1	12359779	SNAHKIGYDOOZHZ-UHFFFAOYSA-N	198.266	0.034	0	50	ACAA	in-vitro
CC[C@@H](C)[C@H](O)[C@@H](C)O	34332762	OCXHYXBMBDHYQJ-QYNIQEEDSA-N	132.203	0.774	0	50	ACAA	
Cc1ccc(S(C)(=O)=O)c(N)c1	36379823	ISHKAKXSQQNEKH-UHFFFAOYSA-N	185.248	0.981	0	50	ACAA	
CNC(=O)c1cc(F)ccc1N	36882807	WIWCLLBGLNIHMG-UHFFFAOYSA-N	168.171	0.768	0	50	ACAA	
COC(=O)c1ccnc(OC)c1N	82395470	WXTVZYVCERFVCG-UHFFFAOYSA-N	182.179	0.459	0	50	ACAA	
NC1(CO)CC(F)(F)C1	95644300	IPTIROQWVYCEFV-UHFFFAOYSA-N	137.129	0.105	0	50	ACAA	in-vitro
COc1nc(N)ccc1C(=O)O	95751847	XZHBWMCNXTWHJH-UHFFFAOYSA-N	168.152	0.371	0	50	ACAA	
CC(=O)N[C@H]1CC[C@H](C(=O)O)CC1	114379880	RQFVEAIRYQPUCC-OCAPTIKFSA-N	185.223	0.766	0	50	ACAA	
O=C1CC2(C1)OCCO2	148633752	KARIQPWEPVPIQI-UHFFFAOYSA-N	128.127	0.092	0	50	ACAA	
CC(C)OC1(C)CNC1	149060935	NWNVOVCJWZZWFE-UHFFFAOYSA-N	129.203	0.773	0	50	ACAA	
C[C@@](O)(C(=O)O)[C@H](N)c1ccccc1	214844220	KWMUZGYBMJUQMI-SCZZXKLOSA-N	195.218	0.522	0	50	ACAA	
COc1cc2c([n+]([O-])n1)CCCC2	230509748	FCUXFEGFWXLUFX-UHFFFAOYSA-N	180.207	0.602	0	50	ACAA	
CCOC(=O)C(F)(F)[C@H](N)C1CC1	238851221	FUXGVRKVVNOUSJ-ZCFIWIBFSA-N	193.193	0.922	0	50	ACAA	in-vitro
CC(C)(C)c1nnn(CC(=O)O)n1	258855109	WGNCBLFAKUJUFH-UHFFFAOYSA-N	184.199	0.055	0	50	ACAA	
CC(C)n1cc(C(=O)O)n(C)c1=O	536958911	LPQUMFMMQXEJHU-UHFFFAOYSA-N	184.195	0.466	0	50	ACAA	
CN1CCCN(C(=O)N(C)C)CCC1	1875278275	MXBDGNCZINZLAN-UHFFFAOYSA-N	199.298	0.696	0	50	ACAA	
CCOC(=O)[C@@H]1CCC[C@@H]1O	395635	IIFIGGNBUOZGAB-RQJHMYQMSA-N	158.197	0.711	0	50	ACAA	in-vitro
NO[C@@H]1CCCCO1	403242	NLXXVSKHVGDQAT-RXMQYKEDSA-N	117.148	0.403	0	50	ACAA	in-vitro
CCOC(=O)c1ncon1	1494943	ZOQYOUPZOHBXRF-UHFFFAOYSA-N	142.114	0.246	0	50	ACAA	in-vitro
COc1ccc(OC)c(C(N)=O)c1	1560531	KLYZILOJVQMYSK-UHFFFAOYSA-N	181.191	0.803	0	50	ACAA	in-vitro
COc1cc(OC)cc([C@H](O)CN)c1	2513181	UOBUBYADHSKKDW-SNVBAGLBSA-N	197.234	0.696	0	50	ACAA	
Cc1ccc(S(=O)(=O)N2CC2)cc1	2895966	VBNWSEVVMYMVLC-UHFFFAOYSA-N	197.259	0.999	0	50	ACAA	in-vitro
c1cc(C2=NCCN2)ccn1	3190289	MWJNDHSPXOXMIH-UHFFFAOYSA-N	147.181	0.431	0	50	ACAA	in-vitro
C[C@@]1(O)CCOC(=O)C1	4202723	JYVXNLLUYHCIIH-ZCFIWIBFSA-N	130.143	0.074	0	50	ACAA	endogenous,in-vitro
CC(C)c1nc(CN)no1	8729404	XGPRUICIGLRGSQ-UHFFFAOYSA-N	141.174	0.652	0	50	ACAA	in-vitro
c1cnn(C[C@@H]2CCCN2)c1	12398322	NROSSDZFPHQESU-QMMMGPOBSA-N	151.213	0.635	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)C1CCCC1	16698104	ZGQSMYWOPKCARZ-ZETCQYMHSA-N	157.213	0.677	0	50	ACAA	in-vitro
CN(C)CCc1nnc(N)s1	19093857	LQQWVVCJYSVFEF-UHFFFAOYSA-N	172.257	0.224	0	50	ACAA	in-vitro
O=C(O)C1(n2cnnn2)CCCCC1	36047671	SRMRVJLGPHYGDL-UHFFFAOYSA-N	196.210	0.417	0	50	ACAA	
COC(=O)[C@@H]1CN1Cc1cccnc1	55444019	QPAZTECHRLWDHV-QHGLUPRGSA-N	192.218	0.439	0	50	ACAA	
COCCOCCOCCCN	70027719	VBDATSSUKFRRCY-UHFFFAOYSA-N	177.244	0.015	0	50	ACAA	in-vitro
CO[C@@H](C)C[C@@H](C)O	78676004	GXVDVJQTXFTVMP-RITPCOANSA-N	118.176	0.792	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CCN[C@H]2C[C@@H]21	100646442	MALCQJIQWIWGOV-YUMQZZPRSA-N	198.266	0.968	0	50	ACAA	in-vitro
O[C@@H]1CCCN(C(=S)S)C1	205418525	IQZCKZOEVWQZMK-RXMQYKEDSA-N	177.294	0.658	0	50	ACAA	
O=P(O)(O)C1=CCNCC1	238713279	PVBAAPJRPYOJSH-UHFFFAOYSA-N	163.113	0.041	0	50	ACAA	
O=C(O)[C@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@H]42	247397606	MOOVPWJLDNIYBR-IUSTXCPASA-N	162.188	0.829	0	50	ACAA	
COC(=O)[C@H]1[C@@H]2CC[C@H]2[C@H]1C(=O)OC	247823052	IRWZCJORYRHNJA-XUTVFYLZSA-N	198.218	0.605	0	50	ACAA	
FC[C@@H]1CNCCCO1	257845497	PZHXKIHZYRBWAP-ZCFIWIBFSA-N	133.166	0.334	0	50	ACAA	
Nc1ccccc1N	4316	GEYOCULIXLDCMW-UHFFFAOYSA-N	108.144	0.851	0	50	ACAA	in-vitro
COC(=O)C(C)C	388287	BHIWKHZACMWKOJ-UHFFFAOYSA-N	102.133	0.815	0	50	ACAA	endogenous,in-man
O=C(O)c1cc(O)cc(O)c1	388546	UYEMGAFJOZZIFP-UHFFFAOYSA-N	154.121	0.796	0	50	ACAA	endogenous,in-man
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	389775	MYYLMIDEMAPSGH-RNFRBKRXSA-N	184.191	0.826	0	50	ACAA	in-vitro
CCOC(=O)CCC(=O)O	2004473	LOLKAJARZKDJTD-UHFFFAOYSA-N	146.142	0.414	0	50	ACAA	in-vitro,metabolite
Nc1ccncc1O	2388372	DBDKLFOUWUHPDW-UHFFFAOYSA-N	110.116	0.369	0	50	ACAA	world
CC(C)(C)OC(=O)C[C@H](N)C(=O)O	2391060	MXWMFBYWXMXRPD-YFKPBYRVSA-N	189.211	0.130	0	50	ACAA	
OC12CCN(CC1)CC2	5134166	RQRSQXFVRUWISR-UHFFFAOYSA-N	127.187	0.217	0	50	ACAA	in-vitro
C1CCC(N2CCNCC2)C1	19256201	PVMCQBPJKPMOKM-UHFFFAOYSA-N	154.257	0.834	0	50	ACAA	
CC(=O)Nc1cnc(N)cc1C	21981870	CRNPGQSBPGLOCF-UHFFFAOYSA-N	165.196	0.931	0	50	ACAA	
COC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C	39058742	KCIDWDVSBWPHLH-ACZMJKKPSA-N	169.224	0.403	0	50	ACAA	in-vitro
NC1CC(O)(C(F)(F)F)C1	57218916	AEVIMGJBSUCKLH-UHFFFAOYSA-N	155.119	0.401	0	50	ACAA	
CC1(CCO)OCCO1	58517494	MPEMSDRABAGGLU-UHFFFAOYSA-N	132.159	0.132	0	50	ACAA	in-vitro
CCCc1cc(C(N)=O)nn1C	66322722	TZAJUGHCBWRKIL-UHFFFAOYSA-N	167.212	0.472	0	50	ACAA	
CCCNC(=O)CCOC	69606182	GRRXRLWKPGEZKZ-UHFFFAOYSA-N	145.202	0.549	0	50	ACAA	
COC(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2	100887421	XHNOTHJTHRGVSI-LYFYHCNISA-N	168.192	0.775	0	50	ACAA	
CCOC(=O)C1=CN2C=CC=C[C@H]2N1	101691864	TYOWYLPAPCUXDU-VIFPVBQESA-N	192.218	0.706	0	50	ACAA	
CCn1nccc1[C@@H]1C[C@@H]1N	164927791	LZXPKHQPUUDFPH-RQJHMYQMSA-N	151.213	0.718	0	50	ACAA	
CC(C)(C)[C@@H](CN)CCO	215015217	JQXALYUMRFRPNY-SSDOTTSWSA-N	145.246	0.990	0	50	ACAA	
COc1cc2nc[nH]c2nc1C(=O)O	253407403	WIXPTIALABSUDS-UHFFFAOYSA-N	193.162	0.665	0	50	ACAA	
C[C@]1([C@@H]2CCCNC2)COC(=O)N1	258197603	NLXHQUZERHCORF-VXNVDRBHSA-N	184.239	0.485	0	50	ACAA	
C1CN(CC23CC(CO2)C3)CCN1	536949452	ABDMFDMDRFWRTM-UHFFFAOYSA-N	182.267	0.071	0	50	ACAA	
O=C1N[C@@H]2C(C(F)(F)F)=C[C@@H]12	1857785546	WQWRIRVYMMRDQW-FONMRSAGSA-N	163.098	0.603	0	50	ACAA	
CCOC(=O)Cc1csc(N)n1	35856	SHQNGLYXRFCPGZ-UHFFFAOYSA-N	186.236	0.831	0	50	ACAA	
Cc1nc(N)sc1C(=O)N(C)C	35866	DVJPMCANMMJVQH-UHFFFAOYSA-N	185.252	0.736	0	50	ACAA	in-vitro
COc1ccc(OC[C@H](O)CO)cc1	40169	UWZDUHTYIUMENV-MRVPVSSYSA-N	198.218	0.427	0	50	ACAA	
OCc1cccc2nonc12	158669	OKDMFOBEJCALFD-UHFFFAOYSA-N	150.137	0.715	0	50	ACAA	in-vitro
CC1=CC=CN2C[C@@H](O)CN=C12	236877	DELOXTZBUOKDFV-QMMMGPOBSA-N	164.208	0.535	0	50	ACAA	
NC(=O)Cc1ccccc1	394644	LSBDFXRDZJMBSC-UHFFFAOYSA-N	135.166	0.714	0	50	ACAA	endogenous,in-man
CCc1nnc(SCC(=O)O)o1	794567	GJCMPTMRMSGIAX-UHFFFAOYSA-N	188.208	0.809	0	50	ACAA	
Cc1ccncc1CO	1656171	YZWSTKQAGIQVJK-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
Fc1nc(F)nc(F)n1	1669280	VMKJWLXVLHBJNK-UHFFFAOYSA-N	135.048	0.289	0	50	ACAA	in-vitro
Nc1nnc(-c2ccncc2)o1	2031360	JQGJTYPZTLAQIC-UHFFFAOYSA-N	162.152	0.714	0	50	ACAA	in-vitro
O=C1CNC(=S)N1c1ccccc1	2385235	ZZRIQDWDJVLELF-UHFFFAOYSA-N	192.243	0.908	0	50	ACAA	in-vitro
CCOC(=O)C1(C(=O)O)CC=CC1	2527668	LIIWCZWMZNRZSV-UHFFFAOYSA-N	184.191	0.971	0	50	ACAA	in-vitro
C[C@@H]1CCOCO1	4262371	INCCMBMMWVKEGJ-RXMQYKEDSA-N	102.133	0.769	0	50	ACAA	in-vitro
O=C(O)C1=NO[C@@H]2CCC[C@@H]12	4290071	KQTVLXDCOVTAKY-RFZPGFLSSA-N	155.153	0.626	0	50	ACAA	
COc1ccc2c(c1)NC(=O)C2=O	5170575	MOJHIZLOKWRPIS-UHFFFAOYSA-N	177.159	0.830	0	50	ACAA	in-vitro
Nc1cc(=O)[nH]n1C1CCCC1	6557275	PLEUJIDJQYIEKB-UHFFFAOYSA-N	167.212	0.874	0	50	ACAA	in-vitro
CSc1cc(C)nc(=O)[nH]1	8672840	QLJKXZSFZWWMOW-UHFFFAOYSA-N	156.210	0.800	0	50	ACAA	
O=S(=O)(O)c1cccc2nn[nH]c12	19735130	WVKWKEWFTVEVCF-UHFFFAOYSA-N	199.191	0.205	0	50	ACAA	
CC(C)(C)c1noc(CN)n1	21815809	VPSNFEHZWICSMN-UHFFFAOYSA-N	155.201	0.826	0	50	ACAA	in-vitro
C1C[C@@H](CNC2CC2)CO1	22562148	XTBAPHZUOIOBDQ-ZETCQYMHSA-N	141.214	0.775	0	50	ACAA	in-vitro
C[C@@H](CO)CCCO	33506674	AAAWJUMVTPNRDT-ZCFIWIBFSA-N	118.176	0.387	0	50	ACAA	in-vitro
COC(=O)c1ccnc(CO)c1	39471179	PBBNEARCAGHGCQ-UHFFFAOYSA-N	167.164	0.361	0	50	ACAA	
Cn1ncc2cc(C(=O)O)cnc21	40543733	GZBXJRACVPGWTE-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	in-vitro
COCOC/C(C)=C/CO	43763389	PUTFYWYLILXXEU-XVNBXDOJSA-N	146.186	0.546	0	50	ACAA	
CC[C@@](C)(CN)OC	51958267	WEHCJNHXUFEVNZ-LURJTMIESA-N	117.192	0.760	0	50	ACAA	in-vitro
CNc1nc(Cl)nn1C	71372414	PZOGNWLDANNBNX-UHFFFAOYSA-N	146.581	0.510	0	50	ACAA	
Nc1cc[n+]([O-])c(Cl)c1	95494835	PZSFUAFSNMWJEG-UHFFFAOYSA-N	144.561	0.556	0	50	ACAA	
C=CC(=O)NCN1CCCC1	96026619	GLGSJQNNCJRFHZ-UHFFFAOYSA-N	154.213	0.342	0	50	ACAA	
CCN(CC)C(=O)[C@@H](F)C(C)=O	100526877	PYFOYALCVZJDTO-ZETCQYMHSA-N	175.203	0.782	0	50	ACAA	
NC(=O)[C@@]12CCC[C@@]1(C(=O)O)C2	139935811	VTIYLPOQQIDHJE-YUMQZZPRSA-N	169.180	0.117	0	50	ACAA	
C[C@H]1COC(C2=N[C@@H](C)CO2)=N1	148411367	LPLHQOJOWVSLQY-WDSKDSINSA-N	168.196	0.621	0	50	ACAA	
Nc1ccnc(F)c1F	211662566	WZGSMHGLWKHDCS-UHFFFAOYSA-N	130.097	0.942	0	50	ACAA	
Cn1ccnc1[C@@H]1OCC[C@H]1CO	521398710	MMDGBGMWWLPAEI-JGVFFNPUSA-N	182.223	0.490	0	50	ACAA	
CO[C@H]1CCn2cc(C(=O)O)nc2C1	584879900	BTPPJYYSYCBHNS-LURJTMIESA-N	196.206	0.543	0	50	ACAA	
NC1(c2ncc(C(=O)O)cn2)CCC1	675073304	IQWGAYHEFHTNNY-UHFFFAOYSA-N	193.206	0.513	0	50	ACAA	
C[C@@]1(C(=O)O)CCCN1	1655434	LWHHAVWYGIBIEU-LURJTMIESA-N	129.159	0.213	0	50	ACAA	in-vitro
Cn1nnc2ccccc2c1=O	1714671	AULPOPGFJIOHMZ-UHFFFAOYSA-N	161.164	0.329	0	50	ACAA	
CN[C@@H](Cc1ccc(O)cc1)C(=O)O	1846559	AXDLCFOOGCNDST-VIFPVBQESA-N	195.218	0.607	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(O)c(F)c1	15443646	OVEMQCGVMRIIHW-UHFFFAOYSA-N	190.195	0.935	0	50	ACAA	in-vitro
O=C(O)CCNCc1cccnc1	19089374	FWAMEGKRKNQPON-UHFFFAOYSA-N	180.207	0.646	0	50	ACAA	in-vitro
C[C@H](CCN)N(C)C	19091976	HMNAAVUZNWPXDC-ZCFIWIBFSA-N	116.208	0.285	0	50	ACAA	in-vitro
CN(C)c1nc(CN)cs1	20439873	IOXPXNBQZCSGME-UHFFFAOYSA-N	157.242	0.668	0	50	ACAA	in-vitro
NCCCCCN1C(=O)C=CC1=O	44563770	AHLAQJXELUHIEW-UHFFFAOYSA-N	182.223	0.040	0	50	ACAA	in-vitro
O=C(O)[C@H](O)c1cccc2c1OCC2	132420780	KFVAAQHNCJDKAZ-MRVPVSSYSA-N	194.186	0.740	0	50	ACAA	
COC(=O)c1ccnc(N)c1C	144167699	FSDDABCHTOKSGO-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	in-vitro
CC1(C)C[C@H](CO)N1	238247863	WVVQMHVJPKHXKT-RXMQYKEDSA-N	115.176	0.119	0	50	ACAA	
CNCC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	250771107	UWZCIHTUMPCKQQ-CIUDSAMLSA-N	182.267	0.511	0	50	ACAA	
O=C(O)c1cc(F)c2[nH]nnc2c1	307423716	NYFGDJBUUQCTNS-UHFFFAOYSA-N	181.126	0.795	0	50	ACAA	
COC(=O)c1cncc(F)n1	575455919	MCAVPAPLNSKPQR-UHFFFAOYSA-N	156.116	0.402	0	50	ACAA	
Cn1ncc2nc(O)c(C(=O)O)cc21	685944720	WHDPFLIAIIVSSL-UHFFFAOYSA-N	193.162	0.372	0	50	ACAA	
COC(=O)[C@H](N)C1C[C@@H]2C[C@H]2C1	704162133	SXMGDUQTTGYION-VMHSAVOQSA-N	169.224	0.533	0	50	ACAA	
COC(=O)C1CC(NC2CC2)C1	725377769	YPSCADGFEOFHCH-UHFFFAOYSA-N	169.224	0.690	0	50	ACAA	
CC1(C)CN[C@H](CC(=O)O)C1	1535539130	MLWADCIZGAWADL-ZCFIWIBFSA-N	157.213	0.849	0	50	ACAA	
Cc1oc(N)c(S(C)(=O)=O)c1C	1857783200	YAFXHADKZZBKKU-UHFFFAOYSA-N	189.236	0.882	0	50	ACAA	
COc1cc(C(=O)O)nc(OC)n1	154358	APCAETLUMQRTDK-UHFFFAOYSA-N	184.151	0.192	0	50	ACAA	in-vitro
CC(C)[C@@H](O)C(=O)O	389854	NGEWQZIDQIYUNV-SCSAIBSYSA-N	118.132	0.088	0	50	ACAA	endogenous,in-man
C[C@@H]1CCC1=O	2039489	YQENJRQBTHILBT-SCSAIBSYSA-N	84.118	0.985	0	50	ACAA	
CC(=O)Cn1nccc1C	2537943	PUVLJGUPVSVVGL-UHFFFAOYSA-N	138.170	0.781	0	50	ACAA	
Cn1cnc(Cl)cc1=O	5425238	IRYLYRQCDCQZHE-UHFFFAOYSA-N	144.561	0.434	0	50	ACAA	in-vitro
N[C@H]1C=CCC[C@@H]1C(=O)O	13491558	CIXNUOPCFXQTTK-WDSKDSINSA-N	141.170	0.365	0	50	ACAA	
CC(=O)c1cc(C(=O)O)no1	15021957	BPFNHNJYQWTXHY-UHFFFAOYSA-N	155.109	0.575	0	50	ACAA	in-vitro
OCc1c[nH]c2ncncc12	24729941	BMVWTCXCUPEXEA-UHFFFAOYSA-N	149.153	0.450	0	50	ACAA	
CC(C)N1CC(N)C1	34615857	NORUUYRXMOOAHX-UHFFFAOYSA-N	114.192	0.038	0	50	ACAA	in-vitro
COC(=O)c1cc(F)c[nH]1	45800820	DQCVQMRMLSMVDL-UHFFFAOYSA-N	143.117	0.940	0	50	ACAA	in-vitro
COC(=O)c1cc(CO)cc(OC)c1	71257183	HZMFUMLFHICVSP-UHFFFAOYSA-N	196.202	0.974	0	50	ACAA	in-vitro
COC(=O)c1nc(C)cnc1N	85221002	VFKIJMHDBGWTIH-UHFFFAOYSA-N	167.168	0.154	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	100003954	PXGZQGDTEZPERC-OLQVQODUSA-N	172.180	0.962	0	50	ACAA	in-vitro
O=C(O)c1cc(=O)c2ccncc2o1	238716664	PQYYMLRFQVGPBZ-UHFFFAOYSA-N	191.142	0.886	0	50	ACAA	
N[C@@H]1COc2c(cccc2C(=O)O)C1	257821980	GGAAENLTMDRLAJ-ZETCQYMHSA-N	193.202	0.647	0	50	ACAA	
Oc1cccc2c1NC[C@@H](O)C2	257897275	VJJFNVKJDBDYJZ-ZETCQYMHSA-N	165.192	0.721	0	50	ACAA	
CCOC(=O)Cc1cnn(C)c1C	259796186	JEKDBLLZLNGWFG-UHFFFAOYSA-N	182.223	0.834	0	50	ACAA	
NC(=O)c1cn[nH]c1[C@@H]1CCCCN1	306411468	WIWNZKXZWOLTTN-ZETCQYMHSA-N	194.238	0.323	0	50	ACAA	
CC(C)(C)NC(=O)N[C@@H]1CC[C@H](N)C1	307384739	JXDUOZGPSKGSPP-JGVFFNPUSA-N	199.298	0.964	0	50	ACAA	
O=c1ncn2nc(C3CC3)cc2[nH]1	675050770	VSAMERQMJMWERI-UHFFFAOYSA-N	176.179	0.295	0	50	ACAA	
CNc1ccc(CC(=O)O)cc1N	675068434	XOWRJQFDPBUKID-UHFFFAOYSA-N	180.207	0.938	0	50	ACAA	
CC1([C@H]2CNCCO2)N=N1	1535539206	QYLRWTDPRQLHNV-RXMQYKEDSA-N	141.174	0.157	0	50	ACAA	
COC(=O)c1cnoc1N	258212	SERNWBIIYUJWQS-UHFFFAOYSA-N	142.114	0.043	0	50	ACAA	in-vitro
CC(C)(C)OC(N)=O	388418	LFKDJXLFVYVEFG-UHFFFAOYSA-N	117.148	0.880	0	50	ACAA	
NCc1ccco1	1681227	DDRPCXLAQZKBJP-UHFFFAOYSA-N	97.117	0.738	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@@]1(C(=O)O)C(F)(F)F	1774501	PKHUWUZQELPYRZ-DUZGATOHSA-N	198.096	0.724	0	50	ACAA	
CN1C(=O)CC(C)(C)CC1=O	5762106	FMGADNVMWHSJDJ-UHFFFAOYSA-N	155.197	0.791	0	50	ACAA	
Cc1nc(CCN)sc1C(=O)O	11887519	SOWLULPAZJGCJU-UHFFFAOYSA-N	186.236	0.651	0	50	ACAA	in-vitro
Cc1nn(C)cc1CNC1CC1	12396909	XZQKTGXMGZPRBA-UHFFFAOYSA-N	165.240	0.981	0	50	ACAA	
C[C@H]1CON=C1[N+](=O)[O-]	15784737	HWGLFPAIPZCULH-VKHMYHEASA-N	130.103	0.243	0	50	ACAA	
C[C@@]1(CO)CCCNC1	19090715	DMGCHHGYZKQCNX-SSDOTTSWSA-N	129.203	0.368	0	50	ACAA	in-vitro
CCN1CCC[C@@H]1CN	19230160	UNRBEYYLYRXYCG-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
Cc1ncc2n1CCNC2	26039235	GMMYNKQIGMWPCQ-UHFFFAOYSA-N	137.186	0.295	0	50	ACAA	in-vitro
Cc1cc2n(n1)CCCNC2	33414686	OJZBMSBCDUGTHS-UHFFFAOYSA-N	151.213	0.685	0	50	ACAA	
NCC1CCC(O)CC1	34386310	AODBGHUVYYWBRL-UHFFFAOYSA-N	129.203	0.496	0	50	ACAA	in-vitro
CCCCN1C(=O)CCNC1=O	35207533	FHZHMEPGDSBLGK-UHFFFAOYSA-N	170.212	0.728	0	50	ACAA	
C[C@]12CC=CC[C@H]1C(=O)N2	45069782	KEYUNMLOHMXYFZ-XPUUQOCRSA-N	137.182	0.841	0	50	ACAA	
NN1CCN(Cc2ccccn2)CC1	71325854	ZYZAREVBCCCSCP-UHFFFAOYSA-N	192.266	0.073	0	50	ACAA	
NC1CCC(CCO)CC1	72099145	XLKSLYGRARRUJP-UHFFFAOYSA-N	143.230	0.886	0	50	ACAA	in-vitro
C[C@H](N)C[C@@H](C)O	75517375	RTFVYTOTESLFBG-CRCLSJGQSA-N	103.165	0.105	0	50	ACAA	in-vitro
CC[C@@H]1N[C@H](C(=O)OC)CS1	95221302	SJTAJMOUIBTHFC-NTSWFWBYSA-N	175.253	0.601	0	50	ACAA	
CCOC(=O)CC1CC(O)C1	95743117	AVEZUPSKZQQURH-UHFFFAOYSA-N	158.197	0.711	0	50	ACAA	
CC(O)=C1C(=O)OC(C)(C)OC1=O	100041710	WIIDJHLROTYVRD-UHFFFAOYSA-N	186.163	0.655	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2CC[C@@]1(C(=O)O)C2	100994078	KYQRDNYMKKJUTH-QIOHGKGESA-N	184.191	0.962	0	50	ACAA	
Nc1nn2cc(F)cnc2c1C(=O)O	144977368	SVNWFJQSJIUROM-UHFFFAOYSA-N	196.141	0.149	0	50	ACAA	
CCc1ncc(C(=O)OC)cn1	168139949	LJRYXXZXEINBLB-UHFFFAOYSA-N	166.180	0.826	0	50	ACAA	
NC(=O)[C@@H]1CC[C@H]2NCCC[C@H]2C1	238855821	SUWKBFYOTJPEHX-DJLDLDEBSA-N	182.267	0.640	0	50	ACAA	
C[C@H]1CCN(CCN)C[C@H]1C	238856880	XNFAUIBXZFTKBP-DTWKUNHWSA-N	156.273	0.923	0	50	ACAA	in-vitro
CC(C)NC(=O)N[C@@H]1CC[C@H](N)C1	259247904	SKHXUQUMCSQNKB-JGVFFNPUSA-N	185.271	0.574	0	50	ACAA	
OC1CCN([C@@H]2[C@H]3CC[C@H]2NC3)CC1	601012599	RCIIHFVXNVVPJD-JMJZKYOTSA-N	196.294	0.194	0	50	ACAA	
N[C@H](C1CC1)C1(O)CCOCC1	958528305	LYRZYSKLFOBQNO-MRVPVSSYSA-N	171.240	0.265	0	50	ACAA	
CC(C)(C)[N@]1N[C@@H]1[C@@H]1N[N@@]1C(C)(C)C	1857524845	PCVCMPOFRFEMRA-QYOFDKIESA-N	198.314	0.876	0	50	ACAA	
C=CC(=O)Nc1nccc(N(C)C)n1	1875387982	IKSZYEFORZAVJO-UHFFFAOYSA-N	192.222	0.667	0	50	ACAA	
NC(=O)c1ccc(O)cc1	157088	QXSAKPUBHTZHKW-UHFFFAOYSA-N	137.138	0.491	0	50	ACAA	biogenic,in-vitro
Nc1ccc2[nH]c(=O)oc2c1	347252	STLPJYGZOIEDAJ-UHFFFAOYSA-N	150.137	0.703	0	50	ACAA	in-vitro
c1cc[n+]2cccnc2c1	390945	IVTFWANDUTYGRQ-UHFFFAOYSA-N	131.158	0.820	0	50	ACAA	
CCn1ccccc1=O	397642	MTSQHZHIEDRSOM-UHFFFAOYSA-N	123.155	0.868	0	50	ACAA	
CO[C@H](C)CCO	404441	JSGVZVOGOQILFM-RXMQYKEDSA-N	104.149	0.404	0	50	ACAA	
Cn1nnc(NC(=O)c2ccco2)n1	530673	FGWBJRRPKFSJQI-UHFFFAOYSA-N	193.166	0.055	0	50	ACAA	
Cc1cc(C)n2c(C(=O)O)nnc2n1	873833	YFTGQBVYIOJXMV-UHFFFAOYSA-N	192.178	0.439	0	50	ACAA	in-vitro
NC1(CO)CCSCC1	2527676	HWKDOXLSRXDTGS-UHFFFAOYSA-N	147.243	0.203	0	50	ACAA	in-vitro
c1cncc(O[C@@H]2CCNC2)c1	4638275	DCWKRPJLVIHGCZ-SECBINFHSA-N	164.208	0.822	0	50	ACAA	in-vitro
CNC(=O)c1ccc(C)c(N)c1	12536995	NXFCCUBWWTWZGE-UHFFFAOYSA-N	164.208	0.937	0	50	ACAA	in-vitro
CCOC(=O)C1(C(=O)O)CC1	14985649	QQUZUWSSLUHHBP-UHFFFAOYSA-N	158.153	0.414	0	50	ACAA	in-vitro
Nc1cc(CO)ccn1	19092522	ZRJJXXDQIQFZBW-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
O=C1COc2ccc(CO)cc2N1	36719691	MJMAINZAZNHEJX-UHFFFAOYSA-N	179.175	0.510	0	50	ACAA	
Cc1nc(C2CCNCC2)n[nH]1	47843899	DVYSYRXOUIBQJG-UHFFFAOYSA-N	166.228	0.580	0	50	ACAA	in-vitro
COc1nc(Br)n[nH]1	67425326	GZNWPBNTUMRPCL-UHFFFAOYSA-N	177.989	0.576	0	50	ACAA	in-vitro
C[C@@H]1CCCC[C@@]1(O)CO	132807779	DJFFQUJMGMVNIW-HTQZYQBOSA-N	144.214	0.920	0	50	ACAA	
CC(=O)N1C[C@H]2[C@H](N)CCC[C@H]2C1	163690286	NGEQCXDBQCJUKR-IVZWLZJFSA-N	182.267	0.592	0	50	ACAA	in-vitro
O[C@@H]1CNC[C@H](C(F)(F)F)C1	169023618	ZNWMHVACINVUCM-UHNVWZDZSA-N	169.146	0.519	0	50	ACAA	
CN1C[C@@H]2CCC[C@H](N)[C@H]2C1	252707127	WDTYUDKGVGNUJZ-CIUDSAMLSA-N	154.257	0.675	0	50	ACAA	
NC[C@H]1CC[C@@H](C2CC2)O1	306500445	YCGCLTUHAOEULF-SFYZADRCSA-N	141.214	0.903	0	50	ACAA	
OCc1nccn1C[C@@H]1CCOC1	306581759	PULUJVBNSMDHFK-QMMMGPOBSA-N	182.223	0.412	0	50	ACAA	
C=CC(=O)N[C@H]1CCN(C(C)C)C1=O	708618672	IJTZTVTXUMAMEG-QMMMGPOBSA-N	196.250	0.298	0	50	ACAA	
O=C(O)CNC(=O)c1ccc(F)cc1	77858	NVWXSGQHHUSSOU-UHFFFAOYSA-N	197.165	0.640	0	50	ACAA	biogenic,in-vitro
Nc1cc(O)ccn1	337541	HQNIMNQVKVPZES-UHFFFAOYSA-N	110.116	0.369	0	50	ACAA	in-vitro
O=C(O)[C@H](CO)NCc1ccccc1	393050	CTSBUHPWELFRGB-VIFPVBQESA-N	195.218	0.222	0	50	ACAA	in-vitro
O=C1Cc2ccccc2C(=O)N1	1601221	QGNQEODJYRGEJX-UHFFFAOYSA-N	161.160	0.499	0	50	ACAA	in-vitro
CC1(C)SCCNC1=O	1758900	HWPDXZVUBFSYIE-UHFFFAOYSA-N	145.227	0.628	0	50	ACAA	
Cc1n[nH]c(=O)nc1NC1CCCC1	4370209	PQSQRYYXSFMWPS-UHFFFAOYSA-N	194.238	0.828	0	50	ACAA	
COc1ccc(C(=O)C(=O)O)c(O)c1	5675584	NBANOCCTBSTANC-UHFFFAOYSA-N	196.158	0.668	0	50	ACAA	
O=C(O)/C=C\C=C/C(=O)O	12405128	TXXHDPDFNKHHGW-CCAGOZQPSA-N	142.110	0.268	0	50	ACAA	endogenous,in-man
C[C@@H](O)/C=C/[C@@H](C)O	17322530	AQSWYJHDAKIVIM-BYVKAKODSA-N	116.160	0.304	0	50	ACAA	
c1cc(CN2CCCNCC2)ccn1	22935991	BSSOBVDBEBZUJL-UHFFFAOYSA-N	191.278	0.877	0	50	ACAA	
Cc1occc1C(N)=O	34448095	ZTXBBUFJNINBPD-UHFFFAOYSA-N	125.127	0.687	0	50	ACAA	
O=C(O)C1=C[C@@H]2C=C[C@@H]3C[C@H](O)[C@H]1[C@@H]32	71785586	VNQOBEZUURPICO-STCDKJGWSA-N	192.214	0.810	0	50	ACAA	
COC(=O)c1ccnc2c1CNCC2	169794963	IGJPYGZDISGPPS-UHFFFAOYSA-N	192.218	0.514	0	50	ACAA	
Nc1cc(C2CC3(COC3)C2)[nH]n1	238639128	PZPPBMLKKUZJPB-UHFFFAOYSA-N	179.223	0.886	0	50	ACAA	
O=C1C[C@H]2C=C[C@H]3CC(=O)[C@@H]1[C@H]23	247851152	HCFCEGBTMHZQQI-MBOAODNLSA-N	162.188	0.967	0	50	ACAA	
C[C@H]1CNCCN1[C@@H]1CC[C@@H](C)NC1	669382553	MLRJTDRUKLKNPO-OUAUKWLOSA-N	197.326	0.421	0	50	ACAA	
O=C(O)c1ccc[nH]1	158648	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	111.100	0.713	0	50	ACAA	endogenous,in-man
C[C@H](C(=O)O)[C@@H](C)C(=O)O	388420	KLZYRCVPDWTZLH-ZXZARUISSA-N	146.142	0.428	0	50	ACAA	in-vitro
C[C@H](O)[C@H]1CCCC[C@H]1O	393909	MVYIQVQYQBTWRR-XLPZGREQSA-N	144.214	0.918	0	50	ACAA	in-vitro
Nc1ccc(C=O)c(N)c1	2389514	VMFJRVFZHAPENO-UHFFFAOYSA-N	136.154	0.664	0	50	ACAA	in-vitro
C[C@@H](CN)CN(C)C	6020724	DAMJSIMZZSEQRD-LURJTMIESA-N	116.208	0.143	0	50	ACAA	in-vitro
Nc1ccnnc1	8294943	LUCGBEPEAUHERV-UHFFFAOYSA-N	95.105	0.059	0	50	ACAA	
CC(C)[C@H](Nc1ncccn1)C(=O)O	13536186	RKKICYDIFVXALK-ZETCQYMHSA-N	195.222	0.998	0	50	ACAA	
Cc1ccn(CCO)n1	19092107	OAFMLNIISNFEIP-UHFFFAOYSA-N	126.159	0.184	0	50	ACAA	in-vitro
C[C@@H](CCO)N1CCCC1	19092465	FKCMGWYAPOCAKE-QMMMGPOBSA-N	143.230	0.853	0	50	ACAA	in-vitro
COC(=O)[C@H]1NCSC1(C)C	19941726	VQAXIQTYFVLHJT-RXMQYKEDSA-N	175.253	0.601	0	50	ACAA	
Cc1nc(N)sc1CC(=O)O	20095044	LLGKNBNMTYLSJD-UHFFFAOYSA-N	172.209	0.661	0	50	ACAA	in-vitro
CC(C)CCc1cc(=O)[nH]c(N)n1	20468585	ZIJBPFPFSGVPTO-UHFFFAOYSA-N	181.239	0.941	0	50	ACAA	biogenic
O=C1C[C@H]2CC[C@@H]1CC2=O	21192100	WMJKUNDVKHUCMV-PHDIDXHHSA-N	138.166	0.945	0	50	ACAA	
COC(=O)C[C@H]1CCCC1=O	21988082	FCUFQALZTPBXTC-ZCFIWIBFSA-N	156.181	0.919	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)c1ccc(O)cc1	21992732	SZBDOFWNZVHVGR-QMMMGPOBSA-N	181.191	0.565	0	50	ACAA	in-vitro
OCC1CCC2(CC1)OCCO2	22112841	YXNMORHRGMYQKF-UHFFFAOYSA-N	172.224	0.912	0	50	ACAA	in-vitro
NCC[C@H]1CCOC1	41053027	CNWVPUYTZPMEDA-LURJTMIESA-N	115.176	0.372	0	50	ACAA	in-vitro
NC[C@H]1CCCN(C2CCOCC2)C1	44528004	BWICHFBSFLKTIW-SNVBAGLBSA-N	198.310	0.836	0	50	ACAA	
COC(=O)c1cc(N)c(N)s1	75629412	AJDXQZNWZYJVIO-UHFFFAOYSA-N	172.209	0.699	0	50	ACAA	in-vitro
C[C@H](O)c1ccc(C(N)=O)cc1	82089740	NIJXHOAJAOIJJZ-LURJTMIESA-N	165.192	0.839	0	50	ACAA	in-vitro
NCc1ccnc2c1CC(=O)N2	89222175	LOVWAAKQNLDFFZ-UHFFFAOYSA-N	163.180	0.035	0	50	ACAA	
C1C[C@H]2COC[C@H]1N2	100004917	MNILDQSRDHCFJG-WDSKDSINSA-N	113.160	0.137	0	50	ACAA	
N[C@H]1CC[C@@H](CO)CC1	100189591	GHUJZOFJZVGTSN-LJGSYFOKSA-N	129.203	0.496	0	50	ACAA	in-vitro
N#C[C@]12CNC[C@H]1C2	143414571	ZMMHJHWUKIEUJA-PHDIDXHHSA-N	108.144	0.119	0	50	ACAA	
Nc1ccc2c(c1F)CCNC2=O	143519097	SANMPXKBWXSHPO-UHFFFAOYSA-N	180.182	0.694	0	50	ACAA	
CN[C@@H](CCCCN)C(C)=O	144200295	LMNIYHNPXSNTMX-QMMMGPOBSA-N	158.245	0.292	0	50	ACAA	
COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1N	168155921	JPBJMTQAACXLEW-RULNZFCNSA-N	167.208	0.309	0	50	ACAA	
N[C@@H]1COc2ncccc2C1	238595821	XUWPVBCNFFGWIR-ZETCQYMHSA-N	150.181	0.344	0	50	ACAA	
COC(=O)[C@H]1[C@H]2CC[C@H]1NC2	250435270	WDEFHLYDZLVANE-XVMARJQXSA-N	155.197	0.157	0	50	ACAA	
CN1CCC[C@H]1CNCc1ccon1	386477530	VWKICHXCABLMGC-JTQLQIEISA-N	195.266	0.858	0	50	ACAA	
NCCN1C[C@@H]2CCCCN2C1=O	521398289	NPIWYUMJLMKWEN-QMMMGPOBSA-N	183.255	0.235	0	50	ACAA	
C[C@H]1CC[C@H](N2CCNCC2)CN1	669381966	CBFCVIAPGYQCSY-UWVGGRQHSA-N	183.299	0.032	0	50	ACAA	
O=C(O)[C@H](CO)c1ccccc1	281901	JACRWUWPXAESPB-MRVPVSSYSA-N	166.176	0.847	0	50	ACAA	in-vitro,metabolite
c1ccc(-n2cnnc2)nc1	297373	MOHGXSYTBFHFKW-UHFFFAOYSA-N	146.153	0.662	0	50	ACAA	
CC[C@@H](C)O[C@@H]1CCS(=O)(=O)C1	1232788	FMKJXIHFIUPHHN-HTQZYQBOSA-N	192.280	0.989	0	50	ACAA	
N[C@H](CC1CCCC1)C(=O)O	1602562	KDYAKYRBGLKMAK-SSDOTTSWSA-N	157.213	0.979	0	50	ACAA	in-vitro
CCNc1nc(NCC)nc(OC)n1	1635500	HKAMKLBXTLTVCN-UHFFFAOYSA-N	197.242	0.744	0	50	ACAA	in-vitro
CCC(=O)OC	1699947	RJUFJBKOKNCXHH-UHFFFAOYSA-N	88.106	0.569	0	50	ACAA	endogenous,in-man
CC[C@H]1COC(=O)O1	2512532	ZZXUZKXVROWEIF-BYPYZUCNSA-N	116.116	0.932	0	50	ACAA	in-vitro
CC(C)(C)C(=O)OCC(N)=S	3125967	COULAOZTCJTHOX-UHFFFAOYSA-N	175.253	0.862	0	50	ACAA	in-vitro
NC[C@H]1Cc2ccccc2O1	4200652	ASPSZCAHOMXPBE-MRVPVSSYSA-N	149.193	0.949	0	50	ACAA	in-vitro
OCCC(CCO)c1ccncc1	5163008	IVTBMCOJNSRTAY-UHFFFAOYSA-N	181.235	0.930	0	50	ACAA	
C[C@@]12CCCC(=O)[C@@H]1O2	5750873	QDIYYQQYVPMKJZ-NKWVEPMBSA-N	126.155	0.897	0	50	ACAA	
Cc1c[nH]c(=O)c(C)n1	14448309	AJYKJVCIKQEVCF-UHFFFAOYSA-N	124.143	0.387	0	50	ACAA	
Nc1cc(Br)c[nH]c1=O	15022241	ULOVLVWNSQNABA-UHFFFAOYSA-N	189.012	0.720	0	50	ACAA	
COc1nc(Cl)cnc1N	34478963	LUJZVKRORABUDS-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
CCOCCOCCOCCN	34751560	WWJVRDMJNJTOBL-UHFFFAOYSA-N	177.244	0.015	0	50	ACAA	in-vitro
COC(=O)c1cnoc1	35322839	LBBXBTTYJMXYIA-UHFFFAOYSA-N	127.099	0.461	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCCN1	53151194	CXQTTWVBUDFUNO-LURJTMIESA-N	143.186	0.302	0	50	ACAA	in-vitro
O=C(O)[C@@]12CCNC[C@@H]1C2	83267674	DIITVVANFKGDNX-CAHLUQPWSA-N	141.170	0.071	0	50	ACAA	
CC[C@]1(C(=O)O)CC(F)(F)CN1	96028439	PEYCESLXUIQOTG-ZCFIWIBFSA-N	179.166	0.848	0	50	ACAA	
O=C(O)[C@@H]1C[C@H]2C[C@H]1C(=O)O2	142150411	YWHQIVJPIBHBSV-VPENINKCSA-N	156.137	0.023	0	50	ACAA	in-vitro
CN1CCC[C@@H]2NCC[C@H]21	148695157	UVIBURNTGPPPMV-JGVFFNPUSA-N	140.230	0.443	0	50	ACAA	
C[C@@H]1CN(C)[C@@H]1C(=O)O	197965742	BCJSJTVMZBUSRL-UHNVWZDZSA-N	129.159	0.021	0	50	ACAA	
CC(=O)O[C@H]1[C@H]2CC[C@@H](C2)[C@H]1O	252383359	MSCBGXHSESXOII-MAUMQABQSA-N	170.208	0.709	0	50	ACAA	
O=C1CCC[C@@H]2[C@H]1CN[C@H]2C(=O)O	252516878	XMPDEKVDUFIFIT-ATRFCDNQSA-N	183.207	0.028	0	50	ACAA	
CC(=O)NCCOc1ccccc1O	670418846	RXSXPBLDWPRLNS-UHFFFAOYSA-N	195.218	0.907	0	50	ACAA	
C=CC(=O)N1CCOCC2(CC2)C1	820436727	JUYJFCPPOOCALL-UHFFFAOYSA-N	181.235	0.811	0	50	ACAA	
[O-][n+]1onc2ccccc21	154724	OKEAMBAZBICIFP-UHFFFAOYSA-N	136.110	0.461	0	50	ACAA	
CC(=O)CN(C)C	1626897	VFPKIWATTACVJR-UHFFFAOYSA-N	101.149	0.137	0	50	ACAA	
CC(=O)CC(C)(C)O	1648359	SWXVUIWOUIDPGS-UHFFFAOYSA-N	116.160	0.736	0	50	ACAA	endogenous,in-man
C1CN=C(CCC2=NCCCN2)NC1	2167263	BPUNIQXTMLGALS-UHFFFAOYSA-N	194.282	0.550	0	50	ACAA	
COC(=O)CC(=O)C(F)(F)F	2168480	LKMUBWWZTSZGGV-UHFFFAOYSA-N	170.086	0.681	0	50	ACAA	in-vitro
COC(=S)S	4404464	YSTDSWVFMNLAHU-UHFFFAOYSA-N	108.187	0.848	0	50	ACAA	
Nc1cccc(-n2cncn2)c1	12370244	QOHJDIAWBVPZFL-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
C[C@H]1CN(C[C@H]2CCCN2)C[C@@H](C)O1	20071735	PJIJYQDLQDIDLD-OUAUKWLOSA-N	198.310	0.848	0	50	ACAA	in-vitro
Cn1c(=O)c(NN)nc2ccccc21	34069329	HDFPXYFPJKUDDD-UHFFFAOYSA-N	190.206	0.219	0	50	ACAA	in-vitro
COc1cncc2c1CCC(=O)N2	35270581	BQHIKANMZYIMTG-UHFFFAOYSA-N	178.191	0.975	0	50	ACAA	in-vitro
O=C1NCCC2(CCNCC2)O1	39094297	KAXASJWZSSJLPG-UHFFFAOYSA-N	170.212	0.239	0	50	ACAA	
C[C@H]1CSCC1=O	39223697	CGCRKRJUWOOJMO-BYPYZUCNSA-N	116.185	0.938	0	50	ACAA	in-vitro
CCOC(=O)[C@H](C)CO	43614029	SLKZIPLLOLLLPQ-RXMQYKEDSA-N	132.159	0.178	0	50	ACAA	
CCOC(=O)C1=C(N)[C@H](C)OC1	95704781	OWGCXAHHNMWHLQ-YFKPBYRVSA-N	171.196	0.181	0	50	ACAA	
CCOC(=O)c1nc(O)c(C)nc1C	118113033	HKXCLUPBWYOFNO-UHFFFAOYSA-N	196.206	0.976	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)N1CCC[C@@H](N)C1	217518470	LGHNCFBUACNWBQ-JGVFFNPUSA-N	186.255	0.273	0	50	ACAA	
NS(=O)(=O)[C@@H]1C[C@@H]2CC[C@H]1C2	238853318	JACBAHDRSTWZNH-DSYKOEDSSA-N	175.253	0.464	0	50	ACAA	
Nc1cnnn1C1CC1	257817548	CFNARZSOJXATCE-UHFFFAOYSA-N	124.147	0.195	0	50	ACAA	
C=CC(=O)N1CC[C@@H](F)[C@H](O)C1	1776004657	NOXRKLCNSAHAMB-RNFRBKRXSA-N	173.187	0.104	0	50	ACAA	
OCCN1CCCCC1	388107	KZTWONRVIPPDKH-UHFFFAOYSA-N	129.203	0.465	0	50	ACAA	in-vitro
COC(=O)Cc1cccnc1	393945	PZXIEBDIPWIRGB-UHFFFAOYSA-N	151.165	0.797	0	50	ACAA	in-vitro
O=C(O)C1CCOCC1	1555499	AVPKHOTUOHDTLW-UHFFFAOYSA-N	130.143	0.498	0	50	ACAA	in-vitro
CCOC(=O)N[C@H](CC)CO	1640012	NWXGDPDBQOTZRZ-ZCFIWIBFSA-N	161.201	0.503	0	50	ACAA	in-vitro
OCc1ccco1	1648266	XPFVYQJUAUNWIW-UHFFFAOYSA-N	98.101	0.772	0	50	ACAA	endogenous,in-man
NOCC1CC1	2540003	YHNRUSMOYCDMJS-UHFFFAOYSA-N	87.122	0.287	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCC[C@@H]1C(=O)O	3861148	QSAWQNUELGIYBC-WDSKDSINSA-N	172.180	0.962	0	50	ACAA	
CC[C@H](C)C(=O)NC	5665031	ISFCRWPZUSUIJP-YFKPBYRVSA-N	115.176	0.779	0	50	ACAA	
O=C(O)c1c[nH]nc1C1CC1	8699982	BDRDAUXEHDELHS-UHFFFAOYSA-N	152.153	0.985	0	50	ACAA	
NC[C@H]1CN(c2ccccc2)CCO1	11632302	YAKKATWFMLCGMI-NSHDSACASA-N	192.262	0.851	0	50	ACAA	in-vitro
COC(=O)C1Oc2ccccc2O1	14608629	YXXQQTKETXOUEX-UHFFFAOYSA-N	180.159	0.957	0	50	ACAA	
Cc1cc2c(cn1)CNC2	18531837	HBTILVDMCCFBMF-UHFFFAOYSA-N	134.182	0.993	0	50	ACAA	
CCCCN(C)CCN	19405756	BCHCXIHUKWIMHC-UHFFFAOYSA-N	130.235	0.677	0	50	ACAA	in-vitro
CC(C)C[C@H]1CNCCN1	34087675	BYYCSTYYULCJLQ-QMMMGPOBSA-N	142.246	0.594	0	50	ACAA	
O=C(O)c1ccc(CO)nc1	34351000	HJDYJONTIWRYOB-UHFFFAOYSA-N	153.137	0.272	0	50	ACAA	in-vitro
O[C@H]1CCCOC12CCNCC2	34514774	YSGOQZNAPVCOGT-QMMMGPOBSA-N	171.240	0.280	0	50	ACAA	
CCOC(=O)N1C[C@@H]2CCN[C@@H]2C1	36288212	SULDDMOQJXWUNO-JGVFFNPUSA-N	184.239	0.437	0	50	ACAA	
O[C@H]1C[C@@H]2CCC[C@H](C1)N2	104589086	LAZFLHAAIKYNNV-RNLVFQAGSA-N	141.214	0.652	0	50	ACAA	
O=C1CCc2[nH]c(=O)ccc21	200387110	GEYWHQBSMJOHQF-UHFFFAOYSA-N	149.149	0.504	0	50	ACAA	
COC(=O)[C@H]1CCn2ccnc2C1	238363094	DDAIQFYELLGXRT-ZETCQYMHSA-N	180.207	0.619	0	50	ACAA	
CCC(=O)NCC1(N(C)C)CC1	397824469	KYEBTCSZPVJLHA-UHFFFAOYSA-N	170.256	0.607	0	50	ACAA	
C=CC(=O)N[C@H]1CCCC[C@@H]1C(N)=O	791380100	NQFOTHQDQSDHBN-YUMQZZPRSA-N	196.250	0.333	0	50	ACAA	
O=C1C[C@@H](c2ccccc2)NC(=O)N1	197409	GTYVCYXIFVPPIP-QMMMGPOBSA-N	190.202	0.957	0	50	ACAA	
CC(C)(C)OC[C@H](O)CO	404769	JPWDLYMEUNBLIR-ZCFIWIBFSA-N	148.202	0.155	0	50	ACAA	
O=CNCc1cccnc1	8701028	MTZSCSUNHLJVTD-UHFFFAOYSA-N	136.154	0.328	0	50	ACAA	
Nc1cncc(N)c1	13230016	ABYXFACYSGVHCW-UHFFFAOYSA-N	109.132	0.246	0	50	ACAA	in-vitro
CCOC(=O)CNCC(C)C	20036975	XJBLZCHTARFLLD-UHFFFAOYSA-N	159.229	0.795	0	50	ACAA	
CC1(C)C[C@H](O)CCO1	33558989	BONHKCQIMVZXBV-ZCFIWIBFSA-N	130.187	0.936	0	50	ACAA	in-vitro
CC1=NO[C@H](CO)C1	34928905	IULDMOIFJXPJQE-YFKPBYRVSA-N	115.132	0.144	0	50	ACAA	in-vitro
Nc1[nH]ncc1-c1ccncn1	66054601	OVZZROYLEOBVGC-UHFFFAOYSA-N	161.168	0.449	0	50	ACAA	in-vitro
CC(C)(F)C(N)=O	67800143	FWYCTAYGNLLRHZ-UHFFFAOYSA-N	105.112	0.220	0	50	ACAA	
Cc1ncnc(C)c1CO	71260713	HWPCRBCSSZOYBN-UHFFFAOYSA-N	138.170	0.586	0	50	ACAA	
OC1(c2cccnc2)COC1	84328224	LJGSGLSJYSOXNK-UHFFFAOYSA-N	151.165	0.299	0	50	ACAA	in-vitro
O=C1C[C@@](CO)(c2ccccc2)CN1	238854566	OKIQSCNPQUOBGF-LLVKDONJSA-N	191.230	0.437	0	50	ACAA	
CC(C)(CCN)S(C)(=O)=O	259164565	GXZIWHJOTUPHLT-UHFFFAOYSA-N	165.258	0.158	0	50	ACAA	
NC[C@@]1(CC(F)F)CCCN1	261507405	ICYDMKLCGNFEEL-ZETCQYMHSA-N	164.199	0.723	0	50	ACAA	
CC1(C[C@H](N)C(=O)O)CCC1	306310967	BMMSEIZQWPNKMW-LURJTMIESA-N	157.213	0.979	0	50	ACAA	
C[C@@H]1C[C@@H](N)[C@@H](C)O1	307600241	QWPJBFFXUSOVHB-HSUXUTPPSA-N	115.176	0.511	0	50	ACAA	in-vitro
C1C[C@@]23CNC[C@]2(C1)COC3	1535421250	LIJPDZQQCFRPFL-DTORHVGOSA-N	153.225	0.777	0	50	ACAA	
NC(=O)c1cccnc1	5878	DFPAKSUCGFBDDF-UHFFFAOYSA-N	122.127	0.181	0	50	ACAA	endogenous,fda
NC(=O)c1cc(O)cc(O)c1	156653	PLYYMFBDRBSPJZ-UHFFFAOYSA-N	153.137	0.197	0	50	ACAA	in-vitro
Cn1cncc1C=O	158990	BNYKZFOZWZMEJD-UHFFFAOYSA-N	110.116	0.233	0	50	ACAA	in-vitro
C[C@H](CO)NC(=O)c1ccccc1	389949	RGVIMILWECPVOH-MRVPVSSYSA-N	179.219	0.797	0	50	ACAA	
CC[C@H](C)[C@@H](N)CO	403000	VTQHAQXFSHDMHT-WDSKDSINSA-N	117.192	0.352	0	50	ACAA	in-vitro
CNC(=O)c1cccn1C	1696238	KAEZLAZMWDXQFS-UHFFFAOYSA-N	138.170	0.385	0	50	ACAA	in-vitro
Cc1cc(N)ccc1S(=O)(=O)O	1847732	ZDIRCGKEOWZBIM-UHFFFAOYSA-N	187.220	0.824	0	50	ACAA	in-vitro
O=Cc1cncs1	2577851	ZXRLWHGLEJGMNO-UHFFFAOYSA-N	113.141	0.956	0	50	ACAA	in-vitro
O=C1CCCC(Cl)(Cl)C1(O)O	3861359	CMFHEHLGXLKUKA-UHFFFAOYSA-N	199.033	0.594	0	50	ACAA	in-vitro
CCCCOC(=O)/C=C/C(=O)O	4975830	UTOVMEACOLCUCK-SNAWJCMRSA-N	172.180	0.971	0	50	ACAA	
COC(=O)[C@H](C)C(C)=O	5751063	NDTWZHURUDSPQV-SCSAIBSYSA-N	130.143	0.385	0	50	ACAA	in-vitro
CNC(=O)NC[C@H]1CCCO1	9875499	RITVNASBOXTETQ-ZCFIWIBFSA-N	158.201	0.094	0	50	ACAA	
N[C@@H](CO)c1ccc2c(c1)OCO2	12404657	QAHLXPAHEYIQMN-ZETCQYMHSA-N	181.191	0.407	0	50	ACAA	in-vitro
Cn1ccnc1CNC1CC1	15635639	UREQTTWCQRGANM-UHFFFAOYSA-N	151.213	0.672	0	50	ACAA	in-vitro
O[C@H]1CCc2nccn2C1	18554786	QBXYDBADRJEYEN-LURJTMIESA-N	138.170	0.190	0	50	ACAA	
O=C1C[C@H](c2ccoc2)CN1	85133752	RPUZGVLQWJIHRZ-ZETCQYMHSA-N	151.165	0.883	0	50	ACAA	in-vitro
NC(=O)c1nnc(Cl)cc1Cl	149783045	WNBGORVZSVADSD-UHFFFAOYSA-N	192.005	0.882	0	50	ACAA	
NCc1ccnc2[nH]cnc12	156201260	CMHPGVAWPFTMBY-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	
C[C@H]1[C@@H](O)C[C@H]2CC[C@H]1N2	211909130	VBTMQFIFKIXYBP-XUTVFYLZSA-N	141.214	0.508	0	50	ACAA	in-vitro
NC(=O)N[C@H](C1CC1)C(F)(F)F	306532991	JTBFDWOMLLYGSP-SCSAIBSYSA-N	182.145	0.996	0	50	ACAA	
NC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	306638602	NJJBRFXBZFKQPJ-YDRMRZIKSA-N	195.262	0.803	0	50	ACAA	
CCNNc1cc(C(N)=O)ccn1	536955404	XNOKACCDNRGSGB-UHFFFAOYSA-N	180.211	0.117	0	50	ACAA	
C=CC(=O)N[C@@H]1CO[C@@H](C2CC2)C1	691345942	BDILWWKWTUCFKC-DTWKUNHWSA-N	181.235	0.856	0	50	ACAA	
N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1	1800415061	ZUFVOLHONABSTA-UTLUCORTSA-N	182.267	0.197	0	50	ACAA	
CCCOCCCN	2582056	UTOXFQVLOTVLSD-UHFFFAOYSA-N	117.192	0.762	0	50	ACAA	in-vitro
Cc1n[nH]c(SCCN)n1	4503371	HZXHKHYOZYEEOQ-UHFFFAOYSA-N	158.230	0.164	0	50	ACAA	
C[C@H](CC(=O)O)n1ccnc1	34781185	HLJDXGSNNOEKJD-ZCFIWIBFSA-N	154.169	0.919	0	50	ACAA	biogenic,in-vitro
COC(=O)c1cc(O)c2c(c1)OCO2	36466916	ZHGPEDRDUUKPCF-UHFFFAOYSA-N	196.158	0.908	0	50	ACAA	
Cn1c(=O)oc2c(C(=O)O)cccc21	84311242	KZUACDDPWCQMEY-UHFFFAOYSA-N	193.158	0.830	0	50	ACAA	in-vitro
Oc1cccn2ncnc12	95929112	NHGGFXCWPNQTLS-UHFFFAOYSA-N	135.126	0.435	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2C[C@]2(N)C1	100133342	RYGHDJBBUKJALE-XCBNKYQSSA-N	198.266	0.955	0	50	ACAA	in-vitro
C[C@H]1CC[C@H](N)CN1	141178273	CEPZJYNJDFUBDR-WDSKDSINSA-N	114.192	0.086	0	50	ACAA	
C[C@@H]1CCC[C@@H](O)[C@H]1N	143313907	SODIDXLDSFHMMZ-QYNIQEEDSA-N	129.203	0.495	0	50	ACAA	
Cn1cc(N)c(-c2ccnn2C)n1	236102254	BOVWPJSFVCPTMF-UHFFFAOYSA-N	177.211	0.403	0	50	ACAA	
C[C@@H]1CCNC[C@@]1(O)C(F)(F)F	248098583	ZCDBXZLUUZNSIE-RITPCOANSA-N	183.173	0.909	0	50	ACAA	
O=C1CCCCCN1CO	84902	QBUDWHWPQWURCC-UHFFFAOYSA-N	143.186	0.339	0	50	ACAA	
NNc1ccccc1C(=O)O	389495	KFGVDCBVGNMCJC-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
Cc1cc(C)nc(NCC(=O)O)n1	1756683	QRKUBNPZXCXYKE-UHFFFAOYSA-N	181.195	0.590	0	50	ACAA	in-vitro
NC[C@@H](O)c1ccc(F)cc1	2040652	LPKXWVNNGWDLMT-MRVPVSSYSA-N	155.172	0.818	0	50	ACAA	biogenic,in-vitro
OCCNCCOc1ccccc1F	2933481	WBGCVSKAJICBGW-UHFFFAOYSA-N	199.225	0.786	0	50	ACAA	
CCc1n[nH]c(SCC(=O)O)n1	5686684	AHIZVWLSIUZYEI-UHFFFAOYSA-N	187.224	0.544	0	50	ACAA	in-vitro
N[C@H]1CCSC1	19090218	GBNRIMMKLMTDLW-BYPYZUCNSA-N	103.190	0.451	0	50	ACAA	in-vitro
COc1cnc(C)nc1C(=O)O	45793088	RVOCKJRFXCSHJL-UHFFFAOYSA-N	168.152	0.492	0	50	ACAA	in-vitro
Cn1nc(C(C)(C)C)cc1C(N)=O	91695976	BAJCVNVECGERDL-UHFFFAOYSA-N	181.239	0.817	0	50	ACAA	
CC1(C)O[C@H]2C[C@H](N)C[C@H]2O1	146116158	FBYZKOMMNAQXBT-POBXSPIYSA-N	157.213	0.628	0	50	ACAA	
COc1cc(F)cnc1C(=O)O	214888347	OQZYGMFVFXLYGV-UHFFFAOYSA-N	171.127	0.928	0	50	ACAA	
O=C(O)c1nnc2ccc(F)cn12	238712856	WMJFGPOUBBEUFJ-UHFFFAOYSA-N	181.126	0.567	0	50	ACAA	
C[C@]1(O)[C@@H]2[C@H]3[C@H]4[C@H]1[C@@H]1[C@H]([C@@H]3[C@H]12)[C@@]4(C)O	248009195	IJZYUZHMQPAATI-YKJPIRHNSA-N	192.258	0.486	0	50	ACAA	
C/C=C/CN1CCCNC(=O)C1	306413508	NRBLFWVNJYHKPC-NSCUHMNNSA-N	168.240	0.384	0	50	ACAA	
C=CC(=O)N[C@H]1CCCOCC1	307570751	CSZAYRHKXVPSRO-QMMMGPOBSA-N	169.224	0.858	0	50	ACAA	
CN(C)[C@H]1[C@H]2CC[C@H]1NC2	601012608	SKGCQDMEKNFJJD-RNJXMRFFSA-N	140.230	0.298	0	50	ACAA	
NC1(c2cnc(C(=O)O)nc2)CC1	675069884	LSAULVQKCSFPLU-UHFFFAOYSA-N	179.179	0.123	0	50	ACAA	
C1CNCC2(C1)N=N2	1535540850	IOBYHAFGPGBUTE-UHFFFAOYSA-N	111.148	0.532	0	50	ACAA	
O=C1N(C2CC2)CCC[C@@]12CCCN2	2356157719	NXAVZPRRRXUXEE-NSHDSACASA-N	194.278	0.893	0	50	ACAA	
CCCC(C(=O)O)C(=O)O	2034392	VQDJODAWOFNASI-UHFFFAOYSA-N	146.142	0.572	0	50	ACAA	in-vitro
C[C@H](F)C(=O)O	2035657	ZVZPFTCEXIGSHM-REOHCLBHSA-N	92.069	0.429	0	50	ACAA	in-vitro
CC(=O)c1cnn(C)c1	2531017	PINVCRAZGLSROU-UHFFFAOYSA-N	124.143	0.623	0	50	ACAA	in-vitro
COC(=O)c1cc2ncccn2n1	2565205	QNHIYHPRBVBSBQ-UHFFFAOYSA-N	177.163	0.516	0	50	ACAA	in-vitro
O=C(O)C(F)F	3861101	PBWZKZYHONABLN-UHFFFAOYSA-N	96.032	0.336	0	50	ACAA	in-vitro
C1CCONC1	4992731	OZQGLZFAWYKKLQ-UHFFFAOYSA-N	87.122	0.301	0	50	ACAA	
O=c1cccc[nH]1	8737707	UBQKCCHYAOITMY-UHFFFAOYSA-N	95.101	0.375	0	50	ACAA	endogenous,in-man
CNC(=O)NC1CC1	9875461	WIWZBGUEDUUYBD-UHFFFAOYSA-N	114.148	0.078	0	50	ACAA	
CCCO[C@@H](CC)C(N)=O	10154894	UEOCEZZSIWWPJR-LURJTMIESA-N	145.202	0.677	0	50	ACAA	
COc1nccc(N)c1N	14982566	YAIFNSSQKVRCSO-UHFFFAOYSA-N	139.158	0.255	0	50	ACAA	in-vitro
O=C1NCCc2c(O)cccc21	14983335	CMNQIVHHHBBVSC-UHFFFAOYSA-N	163.176	0.678	0	50	ACAA	in-vitro
Nc1nc2c(s1)CNCC2	15042492	YYZRTZLOUDOIGR-UHFFFAOYSA-N	155.226	0.371	0	50	ACAA	in-vitro
O=C1CCN(C(=O)C2CC2)CC1	19091912	WOWAAVPJNOLUDA-UHFFFAOYSA-N	167.208	0.588	0	50	ACAA	in-vitro
CN1CCN(Cc2ccc[nH]2)CC1	19642292	WAHFAFBDXFGPFA-UHFFFAOYSA-N	179.267	0.762	0	50	ACAA	biogenic
O=c1[nH]cc(Br)cc1O	21981788	KXBXUHWCODHRHK-UHFFFAOYSA-N	189.996	0.843	0	50	ACAA	in-vitro
C1CCN(C2CNC2)CC1	23094047	SRYMNAQUZAVQFT-UHFFFAOYSA-N	140.230	0.444	0	50	ACAA	in-vitro
NC1CCN([C@H]2CCCC[C@H]2O)CC1	37690846	RZZMYIRPKVMLDC-WDEREUQCSA-N	198.310	0.713	0	50	ACAA	in-vitro
CC(=O)c1ccncn1	39053260	UZKADDSUUBRMKO-UHFFFAOYSA-N	122.127	0.679	0	50	ACAA	in-vitro
CCOC(=O)C1OCCCO1	39087197	XGUQXVJIBJLCQY-UHFFFAOYSA-N	160.169	0.313	0	50	ACAA	in-vitro
c1ncn([C@@H]2CCCNC2)n1	39090916	BXSGLNRNBMUCIM-SSDOTTSWSA-N	152.201	0.203	0	50	ACAA	in-vitro
CN1CCC[C@@H](CCO)C1	42784354	PLZATTBQOOIXMS-QMMMGPOBSA-N	143.230	0.711	0	50	ACAA	in-vitro
C/C=C/[C@H](O)C[C@H](C)O	43763178	JKGIUUVWGCXXKS-FWDZIHJBSA-N	130.187	0.694	0	50	ACAA	
COc1ccc([C@@H](N)CO)cn1	83270707	SJUXJJWKCNDGED-ZETCQYMHSA-N	168.196	0.082	0	50	ACAA	
Cc1ccnc2c1CNC2=O	147837031	HXJSAINNIPKPEE-UHFFFAOYSA-N	148.165	0.633	0	50	ACAA	
Cc1ccc([C@H]2CNCCN2)cc1N	211724941	GPLYDROLROUWQR-LLVKDONJSA-N	191.278	0.811	0	50	ACAA	
CN(C)[C@H](CN)Cc1ccc(O)cc1	219840756	BZQUFQJEVJFGHS-JTQLQIEISA-N	194.278	0.824	0	50	ACAA	
CO[C@@H]1CC[C@H]2N=C(N)S[C@H]2C1	248249765	OLNCYHQZQCNBQH-QYNIQEEDSA-N	186.280	0.984	0	50	ACAA	
O=C(O)c1cn(CCF)cn1	255187182	BTWSJBSLBKHDGA-UHFFFAOYSA-N	158.132	0.551	0	50	ACAA	
O=C(O)[c-]1c(=O)[nH]sc1=S	602993625	APTJZUGTXQYXDS-UHFFFAOYSA-N	176.198	0.583	0	50	ACAA	
COC(=O)[C@H](N)C1(OC)CCC1	1535054639	AFOCHFUJPFEJSI-LURJTMIESA-N	173.212	0.056	0	50	ACAA	
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1	552	GPIUUMROPXDNRH-RNGGSSJXSA-N	163.176	0.081	0	50	ACAA	in-man
COC(=O)c1ccc(N)c(N)c1	162633	IOPLHGOSNCJOOO-UHFFFAOYSA-N	166.180	0.638	0	50	ACAA	in-vitro
NCC1CC1	1685955	IGSKHXTUVXSOMB-UHFFFAOYSA-N	71.123	0.355	0	50	ACAA	in-vitro
NCc1cccc(N)c1	2555318	ZDBWYUOUYNQZBM-UHFFFAOYSA-N	122.171	0.728	0	50	ACAA	in-vitro
COc1nc(OC)c2cc[nH]c2n1	2576396	UBLQRBYFVAHEJK-UHFFFAOYSA-N	179.179	0.975	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CNC(=O)C1	4202956	VHHMYPLTJYOOMG-UHFFFAOYSA-N	186.211	0.311	0	50	ACAA	
CNC(=O)COc1cccc(F)c1	10154879	FVRLPKCNOYWRNA-UHFFFAOYSA-N	183.182	0.951	0	50	ACAA	
CN1CCN(C(=O)c2ccoc2)CC1	13466576	HYJIHBIABIXMIK-UHFFFAOYSA-N	194.234	0.667	0	50	ACAA	
CN(C)C(=O)c1ccc(CN)o1	16942612	HCGWXUAJPZOAGF-UHFFFAOYSA-N	168.196	0.440	0	50	ACAA	in-vitro
CC(C)CCON	19779135	PXWPXXJVCQOIPH-UHFFFAOYSA-N	103.165	0.923	0	50	ACAA	
O=c1ccc2c(=O)cc[nH]c2[nH]1	39213079	GEHOMMDYWHHJTI-UHFFFAOYSA-N	162.148	0.216	0	50	ACAA	in-vitro
Nc1cnc2c(c1)CNCC2	45028265	MANOVAGPFVXCPN-UHFFFAOYSA-N	149.197	0.310	0	50	ACAA	
C[C@@H]1C[C@H](N)CCO1	59622641	QPXXGRHIYAAMDU-PHDIDXHHSA-N	115.176	0.513	0	50	ACAA	in-vitro
Nc1cc(Br)n[nH]1	72202815	VGBYIGUWAWHQOT-UHFFFAOYSA-N	161.990	0.754	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@@H]2O[C@@H]2C1	100233299	VQWDWFRQNVCVBK-STNDOWJSSA-N	142.154	0.337	0	50	ACAA	in-vitro
O=C(O)[C@@H]1[C@@H]2C=CC[C@H]21	100503102	KAUUWVPNBGEFOG-HSUXUTPPSA-N	124.139	0.893	0	50	ACAA	
Cc1nc2c(C(=O)O)cncc2[nH]1	213600888	NRHNXMPWTWKMGB-UHFFFAOYSA-N	177.163	0.965	0	50	ACAA	in-vitro
O[C@H]1C[C@@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H](O)[C@@H]([C@H]14)[C@H]2[C@@H]35	247854410	ISGSXXAFZPIHMC-KDNKLTIESA-N	192.258	0.486	0	50	ACAA	
COC(=O)CC(C)(C)CC(=O)CN	260402178	KZLCBCKHQFAPIK-UHFFFAOYSA-N	187.239	0.494	0	50	ACAA	
C=CC(=O)NCc1nncn1C1CC1	585079662	FLWBANRRLCXVRV-UHFFFAOYSA-N	192.222	0.415	0	50	ACAA	
CNCc1cccn1C	818980	YEMKVBRHRNHHGE-UHFFFAOYSA-N	124.187	0.745	0	50	ACAA	in-vitro
Cc1cccnc1CO	1436199	ACDAPUOXXWLLSC-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
O=c1cc(C(F)(F)F)nc(O)[nH]1	1665341	IROWWTVZNHKLLE-UHFFFAOYSA-N	180.085	0.494	0	50	ACAA	in-vitro
O=C(O)c1ccc(C(=O)O)o1	1672226	CHTHALBTIRVDBM-UHFFFAOYSA-N	156.093	0.676	0	50	ACAA	endogenous,in-man
COC(=O)c1ccc(O)c(C=O)c1O	2173735	YYUAKVMGFMRTGB-UHFFFAOYSA-N	196.158	0.697	0	50	ACAA	
COC(=O)[C@H]1CCC[C@H]1O	2539927	XMPIOOIEGQJDKJ-NTSWFWBYSA-N	144.170	0.320	0	50	ACAA	in-vitro
C[C@H]1CCC[C@H](C(=O)O)N1	4015911	IHLDCUQUFBWSJU-NTSWFWBYSA-N	143.186	0.602	0	50	ACAA	biogenic,in-vitro
O=C(O)[C@]12CCC[C@@H]1CNC2	4203967	JTTVKCQDFDFKRG-SVRRBLITSA-N	155.197	0.461	0	50	ACAA	
COc1ccnc(CO)c1	4352699	GBMRUSRMPOUVEK-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
NCC1(CN)CCC1	5839707	OBEQILXWAPILBH-UHFFFAOYSA-N	114.192	0.074	0	50	ACAA	in-vitro
O=C(O)c1cccc2[nH]c(=O)[nH]c12	20417368	NEGPAVSXSLHMAR-UHFFFAOYSA-N	178.147	0.554	0	50	ACAA	in-vitro
O=C(O)c1ccc2c(c1)CNC2	30678341	BYVHWRKMSXVVAM-UHFFFAOYSA-N	163.176	0.988	0	50	ACAA	in-vitro
C[C@@H](CCN)n1ccnc1	34195721	WAZALYDSTDIFIY-ZETCQYMHSA-N	139.202	0.793	0	50	ACAA	in-vitro
C[C@@H]1CCNC(=O)C1	34236404	PTSGHGGLRADEFP-RXMQYKEDSA-N	113.160	0.533	0	50	ACAA	in-vitro
Oc1ccc([C@@H]2CNCCN2)cc1	38545435	SASIFHOHGBPKMK-JTQLQIEISA-N	178.235	0.626	0	50	ACAA	in-vitro
O=C1[C@H]2C[C@H]2C(=O)[C@@H]2C[C@H]12	45071031	UUQZQLOXWOXPCR-FBXFSONDSA-N	136.150	0.410	0	50	ACAA	
CN(C)c1cc(N)n[nH]1	88189752	TYIHAZWTGZKYHB-UHFFFAOYSA-N	126.163	0.058	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@@H]2NC=N[C@@H]2C1	95495601	FBROKKUQGAKMFP-BIIVOSGPSA-N	182.223	0.328	0	50	ACAA	
c1c(C2CNC2)nn2c1CCCC2	1857778170	JDRXOSSAJGXEKZ-UHFFFAOYSA-N	177.251	0.906	0	50	ACAA	
Nc1cc(=O)[nH]c2ccncc12	1857783925	PCEOZVHWBOARLL-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	
COc1ccc(OC[C@@H](O)CO)cc1	40170	UWZDUHTYIUMENV-QMMMGPOBSA-N	198.218	0.427	0	50	ACAA	
CNC(=O)[C@@H]1COc2ccccc2O1	290108	OBOAPYIYGLQNIM-VIFPVBQESA-N	193.202	0.572	0	50	ACAA	
COc1ccc(C(=N)N)cc1	391171	CSISQILZUHMAJB-UHFFFAOYSA-N	150.181	0.979	0	50	ACAA	in-vitro
C[n+]1ccccc1	901469	PQBAWAQIRZIWIV-UHFFFAOYSA-N	94.137	0.511	0	50	ACAA	in-vitro
CC(=O)SC(C)=O	1680715	DPCQJLQPDJPRCM-UHFFFAOYSA-N	118.157	0.813	0	50	ACAA	biogenic,in-vitro
O=S(=O)(C1CC1)C1CC1	1711499	OGBZCZYBRFUKKO-UHFFFAOYSA-N	146.211	0.726	0	50	ACAA	
CNCc1ccn(C)n1	2559430	BJOZTPFIJGKTJI-UHFFFAOYSA-N	125.175	0.140	0	50	ACAA	in-vitro
Cn1ccnc1CNC[C@@H]1CCCO1	4243957	YAFGOFIYGXZPAA-VIFPVBQESA-N	195.266	0.689	0	50	ACAA	
Cc1nc(Br)n[nH]1	6068590	BMTIGKUJWSEHHI-UHFFFAOYSA-N	161.990	0.876	0	50	ACAA	in-vitro
NC(=O)CNc1ccccc1	9322539	GXBRYTMUEZNYJT-UHFFFAOYSA-N	150.181	0.584	0	50	ACAA	in-vitro
CNC1CC1	12480236	VEBLEROFGPOMPB-UHFFFAOYSA-N	71.123	0.368	0	50	ACAA	in-vitro
CC(C)NC1COC1	16083057	XESAXGZAVQQNBN-UHFFFAOYSA-N	115.176	0.383	0	50	ACAA	in-vitro
Nc1ccc2[nH]ncc2n1	18561442	QJFMBSNEWDAXCQ-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
CNC[C@]1(C)CCN(C)C1	19088220	VOBHWILMARPNBN-QMMMGPOBSA-N	142.246	0.548	0	50	ACAA	in-vitro
NC(=O)[C@@H](N)c1ccccc1	19810017	KIYRSYYOVDHSPG-ZETCQYMHSA-N	150.181	0.172	0	50	ACAA	in-vitro
C[C@@]12CC[C@@H](O1)[C@@H]1CNC[C@@H]12	19899113	FYLPMLURDDXKQU-XAVMHZPKSA-N	153.225	0.773	0	50	ACAA	
O=C1CC[C@@H](C(F)(F)F)N1	34626359	BKONNPBZAYHNOV-VKHMYHEASA-N	153.103	0.827	0	50	ACAA	in-vitro
COC(=O)c1ccc(CN)nc1	39168269	WGPAOTBWPMCFMM-UHFFFAOYSA-N	166.180	0.327	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCN(C)C1=O	148660842	GFCZCYCTEGTOBA-ZCFIWIBFSA-N	171.196	0.028	0	50	ACAA	in-vitro
C=CC(=O)N[C@@H]1C(=O)OCC1(C)C	200740360	DYMBMCIIEXGRKA-SSDOTTSWSA-N	183.207	0.240	0	50	ACAA	
COC(=O)c1ccc2[nH]cnc2n1	201283540	KEDKRLKUQYADGO-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
O=C(NC1CC1)c1cc(C(=O)O)[nH]n1	257857714	BBTXVSNLWTXICS-UHFFFAOYSA-N	195.178	0.000	0	50	ACAA	
NCCn1cnc(C(F)(F)F)c1	328578061	SDIATFBPIXELJT-UHFFFAOYSA-N	179.145	0.861	0	50	ACAA	
NCCC[C@@H]1CCOC1=O	584879955	VGDCFGQBCNPBHG-ZCFIWIBFSA-N	143.186	0.288	0	50	ACAA	
Cc1cc(NC(=N)N)n[nH]1	953047282	HSLHNPGMWZOMPB-UHFFFAOYSA-N	139.162	0.023	0	50	ACAA	
CC[C@@H](N)[C@@]1(O)CCSC1	958528881	XOXHPKCRWYBHNZ-RNFRBKRXSA-N	161.270	0.592	0	50	ACAA	
Cc1cccc2nc(CO)cc(=O)n12	1772575863	ZIDXWKKUQYDGND-UHFFFAOYSA-N	190.202	0.495	0	50	ACAA	
O=C(O)[C@H]1OCC[C@@H]1C1CCNCC1	1875335303	AYNLEMPNCPVCSB-BDAKNGLRSA-N	199.250	0.476	0	50	ACAA	
COc1cc(CCO)ccc1O	388293	XHUBSJRBOQIZNI-UHFFFAOYSA-N	168.192	0.936	0	50	ACAA	endogenous,in-man
COc1ncnc2[nH]ccc12	389066	QGJOWBMQGBHKRM-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	in-vitro
CS(=O)(=O)c1ncc(Cl)cn1	1043219	UEWMTFZGDJZUPJ-UHFFFAOYSA-N	192.627	0.534	0	50	ACAA	
CC[C@@H](C)C(=O)C(=O)O	1529662	JVQYSWDUAOAHFM-SCSAIBSYSA-N	130.143	0.686	0	50	ACAA	endogenous,in-man
COc1ccc([C@@H](N)CC(=O)O)cn1	2529276	JWSDJSZHYFNBEN-ZETCQYMHSA-N	196.206	0.565	0	50	ACAA	in-vitro
O=c1cccc(O)[nH]1	8576277	WLFXSECCHULRRO-UHFFFAOYSA-N	111.100	0.081	0	50	ACAA	endogenous,in-vitro
Brc1ccc2nnnn2c1	16124908	BZQNWLUCQRIYFF-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	in-vitro
NCc1cccc(CO)n1	21985022	YDFGMPWIEVDROI-UHFFFAOYSA-N	138.170	0.033	0	50	ACAA	in-vitro
Cn1ccc(O)n1	34545540	WIISOYLZJJYTHT-UHFFFAOYSA-N	98.105	0.126	0	50	ACAA	in-vitro
O=C(CNCCO)Nc1ccccc1	35101812	LWIIKQLFXXPXFU-UHFFFAOYSA-N	194.234	0.207	0	50	ACAA	in-vitro
N[C@@H](CO)c1cc(F)ccc1F	36379847	MEFNBXBWLCZHCA-QMMMGPOBSA-N	173.162	0.957	0	50	ACAA	
COc1cccc([C@@H](N)CO)c1	36949536	HAHLSZOSVFWLMM-VIFPVBQESA-N	167.208	0.687	0	50	ACAA	in-vitro
NC(=O)OCc1cccnc1	38883447	KBVSHAWWGLGKAI-UHFFFAOYSA-N	152.153	0.677	0	50	ACAA	
CN(C)[C@@H]1CCC[C@H]1N	40162787	VCJNAZAMCYBDCP-RNFRBKRXSA-N	128.219	0.428	0	50	ACAA	in-vitro
CN(CCCn1ccnc1)CC(=O)O	42321805	RVIQCDCGADKFAM-UHFFFAOYSA-N	197.238	0.290	0	50	ACAA	
C[C@H](N)C[C@H](C)O	75517379	RTFVYTOTESLFBG-WHFBIAKZSA-N	103.165	0.105	0	50	ACAA	in-vitro
FC[C@H]1CCN1	113941276	FJEHOKRORRMMCC-SCSAIBSYSA-N	89.113	0.318	0	50	ACAA	
O=C1N[C@H](C(F)F)CO1	117849441	KPGYPWXVADQHRR-REOHCLBHSA-N	137.085	0.360	0	50	ACAA	
COc1ccc2nccn2n1	117937602	BPDLUTXPYDMVJJ-UHFFFAOYSA-N	149.153	0.738	0	50	ACAA	in-vitro
CCCc1cc(=O)[nH]c2ncnn12	129026419	OWDADGQMEQGWEV-UHFFFAOYSA-N	178.195	0.370	0	50	ACAA	
CNC(=O)NC1CCN(C)CC1	135849344	SCHUXUBXKBRDDQ-UHFFFAOYSA-N	171.244	0.010	0	50	ACAA	
c1nnc(C2CCOCC2)o1	169804343	NXOLVIQJOQRFPS-UHFFFAOYSA-N	154.169	0.964	0	50	ACAA	
C[C@@H](NC(=O)C1CC1)c1nnc[nH]1	219136057	FNMMTWJNZBGENI-RXMQYKEDSA-N	180.211	0.392	0	50	ACAA	
O=C(O)CCN1CC[C@@H](F)C1	258138086	QUZIRVUEYVUTKG-ZCFIWIBFSA-N	161.176	0.505	0	50	ACAA	
C=CC(=O)N[C@@H]1C=C[C@H](CO)C1	306177607	OKXVKSNHVCZXNS-JGVFFNPUSA-N	167.208	0.226	0	50	ACAA	
COCCCn1cnc(N)c1	685951031	BQWYEYWUWJDZCC-UHFFFAOYSA-N	155.201	0.502	0	50	ACAA	
C[C@H]1Oc2ccncc2NC1=O	1857781087	KCTZTNWUXHRXFG-RXMQYKEDSA-N	164.164	0.801	0	50	ACAA	
N[C@H]1c2ccccc2C[C@@H]1O	154813	LOPKSXMQWBYUOI-IUCAKERBSA-N	149.193	0.603	0	50	ACAA	in-vitro
CN1C(=O)[C@H]2CCCN2C1=S	403061	NRMNEJAWNNAIBM-RXMQYKEDSA-N	170.237	0.208	0	50	ACAA	
NC[C@H]1CCC[C@H](CN)C1	406905	QLBRROYTTDFLDX-YUMQZZPRSA-N	142.246	0.710	0	50	ACAA	in-vitro
O=S(=O)(O)CNc1ccccc1	1688380	QKZIVVMOMKTVIK-UHFFFAOYSA-N	187.220	0.944	0	50	ACAA	in-vivo
CCOC(=O)C[C@@H]1CCCNC1	2529851	RJFIWCWTENIBKC-QMMMGPOBSA-N	171.240	0.939	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCC2(C1)OCCO2	4803030	SHKWYHRBZOUPEB-ZETCQYMHSA-N	186.207	0.703	0	50	ACAA	
CCN1CC[C@H](O)C1	4901309	IDBNECMSCRAUNU-LURJTMIESA-N	115.176	0.073	0	50	ACAA	in-vitro
CC/C=C/CO	6661425	BTSIZIIPFNVMHF-ONEGZZNKSA-N	86.134	0.945	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)c1cccs1	19943279	NIQYTSNCFFGUMC-LURJTMIESA-N	171.221	0.921	0	50	ACAA	in-vitro
NC1(C2CCOCC2)CC1	82838573	FXUQQEAOOMSXHG-UHFFFAOYSA-N	141.214	0.904	0	50	ACAA	in-vitro
CC(=O)Nc1ccc(C=O)cn1	139537010	VVDNQGICIUVXTD-UHFFFAOYSA-N	164.164	0.853	0	50	ACAA	
C[C@@]1(CF)CCNC1	197134219	GLRJAOQVPWTHNB-LURJTMIESA-N	117.167	0.956	0	50	ACAA	
CCOC12CC(N)(C1)C2	219711242	GPYNEHHTAXYDKD-UHFFFAOYSA-N	127.187	0.657	0	50	ACAA	
CN1CCCC[C@H](C(=O)O)C1=O	238340617	GMRPEWVXEFQPRT-LURJTMIESA-N	171.196	0.330	0	50	ACAA	
NC[C@H](C(F)F)n1cccn1	950756059	HRMDZCFDOYJNHY-RXMQYKEDSA-N	161.155	0.648	0	50	ACAA	
CC[C@@H](C)[C@H](N)CO	402997	VTQHAQXFSHDMHT-PHDIDXHHSA-N	117.192	0.352	0	50	ACAA	in-vitro
OCCC[C@H]1CCCCN1	1727082	URCTXVMRFKFRMP-MRVPVSSYSA-N	143.230	0.901	0	50	ACAA	in-vitro
COC(=O)C(C(=O)OC)C(C)C	2560297	HVNFMZHHKRLLNH-UHFFFAOYSA-N	174.196	0.605	0	50	ACAA	in-vitro
NC(=S)c1ccno1	2565045	CEDRGDFENMZKCQ-UHFFFAOYSA-N	128.156	0.309	0	50	ACAA	in-vitro
O=C(C1CCNCC1)C1CC1	17766559	VWHLYSMNXJLMIE-UHFFFAOYSA-N	153.225	0.965	0	50	ACAA	in-vitro
N[C@@H]1CCCN(c2ncccn2)C1	19735523	OPGDLXLANFEESO-MRVPVSSYSA-N	178.239	0.404	0	50	ACAA	in-vitro
CC(C)N1CCC(=O)C1	37239801	HWTOGAWRASXJNF-UHFFFAOYSA-N	127.187	0.670	0	50	ACAA	in-vitro
COC(=O)[C@H]1C2CCC(CC2)[C@@H]1N	39219940	KNPLGHZLVZHFSD-PEBLOWIWSA-N	183.251	0.923	0	50	ACAA	in-vitro
O=[S@@](O)C(F)(F)F	95676570	SFEBPWPPVGRFOA-UHFFFAOYSA-N	134.078	0.728	0	50	ACAA	in-vitro
NC(=O)[C@@]12C[C@H]3C[C@@H](C1)C(=O)[C@H](C3)C2	100043313	WBKQGUVLWVPHQU-JBJIOVEBSA-N	193.246	0.867	0	50	ACAA	
NCC=C(F)F	113976271	NXDISQNMKXPILO-UHFFFAOYSA-N	93.076	0.726	0	50	ACAA	
Cc1c(C(=O)O)ccc(O)c1N	138517654	GNNLLYYDPKHKBP-UHFFFAOYSA-N	167.164	0.981	0	50	ACAA	
C[C@H]1CN[C@@H]1C(=O)OC(C)(C)C	143221157	CHMINGUOYGPELA-BQBZGAKWSA-N	171.240	0.936	0	50	ACAA	
NC12CCCN(CCC1)C2	219174252	JTTKVQILGZKXRW-UHFFFAOYSA-N	140.230	0.574	0	50	ACAA	in-vitro
C[C@H]1C=C[C@@H](C)[C@@H]2NC(=O)[C@H]12	248028565	PBSLTWLFGSEETL-OSMVPFSASA-N	151.209	0.943	0	50	ACAA	
O=C1CC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	250671616	VBSDCIBSTOWSCP-DWAQLAQLSA-N	162.188	0.967	0	50	ACAA	
Nc1cn(CCF)cn1	255187399	DHEHNNJIPIZDRA-UHFFFAOYSA-N	129.138	0.435	0	50	ACAA	
CSc1c(C=O)cnn1C	306535737	MGRAPWBBNOBERV-UHFFFAOYSA-N	156.210	0.955	0	50	ACAA	
CN(C)CC(=O)N[C@@H]1CC[C@@H](F)C1	306544967	ZTTWXOSKOPRNHF-HTQZYQBOSA-N	188.246	0.555	0	50	ACAA	
O=C1CCOCC2(CCC2)N1	1857779573	JWPBEZOAJMDBRR-UHFFFAOYSA-N	155.197	0.446	0	50	ACAA	
O[C@H]1CCCC[C@@H](O)CNCC1	1857783351	GLBJAFOEQLYRIM-DTWKUNHWSA-N	173.256	0.262	0	50	ACAA	
COc1cccc(N)c1C(=O)O	153928	DYZDIWNRWSNVPT-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	
CNC[C@H](O)c1ccc(O)cc1	403588	YRCWQPVGYLYSOX-VIFPVBQESA-N	167.208	0.645	0	50	ACAA	endogenous,world
C[C@@H]1CC(C)(C)NC1=O	1691701	JJXUKXQTFKDOSH-RXMQYKEDSA-N	127.187	0.921	0	50	ACAA	in-vitro
Cc1ccc2n1CCNC2	2495711	NZZIGWDVOCOTPD-UHFFFAOYSA-N	136.198	0.900	0	50	ACAA	
CC(C)[C@H]1NC(=S)NC1=O	5457483	GURMTLNBOLCYOV-SCSAIBSYSA-N	158.226	0.015	0	50	ACAA	
O=C(O)c1nc2ccccc2c(=O)[nH]1	6694775	KVXWXOHXKMKMTR-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	
CC(C)CN1CC[C@H](CN)C1	11891212	SMPLBVCPNOWSNS-SECBINFHSA-N	156.273	0.923	0	50	ACAA	in-vitro
Cc1csc(NC(=O)C(=O)O)n1	19092856	MBBULHVAUUGXHF-UHFFFAOYSA-N	186.192	0.475	0	50	ACAA	in-vitro
CN1CCC[C@@H](O)CC1	21298462	GLXOHWLGZMRLRM-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	in-vitro
Cc1cc(C(N)=O)ccc1N	21953385	CUJSSIOATYIWKA-UHFFFAOYSA-N	150.181	0.676	0	50	ACAA	in-vitro
COC(=O)C[C@H](C)N(C)C	35752289	KQYAKXSGEDRRKF-LURJTMIESA-N	145.202	0.500	0	50	ACAA	
CN1Cc2cc(N)ccc2C1=O	44682279	VNYNRNAJJGDULT-UHFFFAOYSA-N	162.192	0.854	0	50	ACAA	in-vitro
COC(=O)C1(C)CCNCC1	54957044	KMROKLMQVGAOMJ-UHFFFAOYSA-N	157.213	0.549	0	50	ACAA	in-vitro
N#CNc1cc(Cl)nc(N)n1	64037966	BJTRJUROFYBQGN-UHFFFAOYSA-N	169.575	0.605	0	50	ACAA	
NC1(c2cccnc2)COC1	84328156	FPXYWDRZIBYOEK-UHFFFAOYSA-N	150.181	0.266	0	50	ACAA	
NCc1cc(O)ns1	84548952	QVBUOPGWPXUAHT-UHFFFAOYSA-N	130.172	0.307	0	50	ACAA	in-vitro
O=CNCc1cncc(F)c1	97756672	FTBXWWZPUCCESU-UHFFFAOYSA-N	154.144	0.467	0	50	ACAA	
C[C@H](COCC(=O)O)N1CCCC1	239637016	BIICXSQENTVGHJ-MRVPVSSYSA-N	187.239	0.572	0	50	ACAA	
NC[C@H]1C[C@H](O)C12CCC2	1775955619	LEUXTLUGJLFXNF-RQJHMYQMSA-N	141.214	0.496	0	50	ACAA	
N[C@@H]1C[C@@H](C(=O)O)C12CCC2	1857783119	RLCGTKRTCZUOOS-NTSWFWBYSA-N	155.197	0.589	0	50	ACAA	
OCC(F)(F)C(F)(F)CO	1615584	CDZXJJOGDCLNKX-UHFFFAOYSA-N	162.082	0.242	0	50	ACAA	in-vitro
CCCC(=O)N1CC1	1639587	UFWIDNCIQKQRIJ-UHFFFAOYSA-N	113.160	0.629	0	50	ACAA	
OCC1(CO)CCCCC1	1696148	ORLQHILJRHBSAY-UHFFFAOYSA-N	144.214	0.922	0	50	ACAA	
NCCC(F)(F)F	2040579	NGZVNONVXYLYQW-UHFFFAOYSA-N	113.082	0.898	0	50	ACAA	in-vitro
O=C(O)C(F)(F)Cl	3860269	OAWAZQITIZDJRB-UHFFFAOYSA-N	130.477	0.903	0	50	ACAA	in-vitro
CCN1CCC[C@@H](CN)C1	4342654	SCANQRLZBOLBQD-QMMMGPOBSA-N	142.246	0.677	0	50	ACAA	in-vitro
CCC[C@H](NC(C)=O)C(=O)OC	5837510	MINSERPDAGICNH-ZETCQYMHSA-N	173.212	0.464	0	50	ACAA	
C[C@@H]1C[C@@H]1CO	6031399	SHEINYPABNPRPM-RFZPGFLSSA-N	86.134	0.635	0	50	ACAA	in-vitro
COC(=O)[C@H](N)c1cccs1	19943283	NIQYTSNCFFGUMC-ZCFIWIBFSA-N	171.221	0.921	0	50	ACAA	in-vitro
NCc1c[nH]c2ncncc12	24729938	UXRNIFCCEYBGLW-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	
COCCN(C)CCC(=O)OC	34925159	XWWRGUHDMJJGMD-UHFFFAOYSA-N	175.228	0.128	0	50	ACAA	
CN1CCc2ncncc2C1	39052981	QZQXULGWXOLHJB-UHFFFAOYSA-N	149.197	0.465	0	50	ACAA	in-vitro
CS(=O)(=O)N1C[C@@H]2CCCC[C@@H]21	45069656	VIALRGDOMSNFFU-YUMQZZPRSA-N	189.280	0.820	0	50	ACAA	
C1CNC2(C1)CC2	82411892	JDDQECMBPWVIRU-UHFFFAOYSA-N	97.161	0.902	0	50	ACAA	in-vitro
CC1(C)[C@H]2CNC[C@@H]21	100040041	BGOMFPZIMJCRDV-WDSKDSINSA-N	111.188	0.862	0	50	ACAA	in-vitro
OC[C@]12COC[C@H]1C2	115843133	XSWOPLJKFIQKGK-PHDIDXHHSA-N	114.144	0.015	0	50	ACAA	in-vitro
CC1(C)C(=O)N[C@H]1[C@H]1CCCO1	225513605	KCWKDTDNBYOHTJ-RQJHMYQMSA-N	169.224	0.690	0	50	ACAA	in-vitro
COC(=O)c1cc(C)c(C=O)cn1	238349443	GSRYXMATYWZEDR-UHFFFAOYSA-N	179.175	0.989	0	50	ACAA	
F[C@@H]1CCC12CNC2	238713198	PFIVKEVGHOCJLA-RXMQYKEDSA-N	115.151	0.708	0	50	ACAA	
N=c1[nH]c2ccc(Cl)cc2[n+](=O)[nH]1	334138627	MQFVNXNZZURUGO-UHFFFAOYSA-N	197.605	0.543	0	50	ACAA	
C=CC(=O)Nc1ncc(OC)cn1	863970222	GEUZGUYMHUBQQX-UHFFFAOYSA-N	179.179	0.610	0	50	ACAA	
CN(C)[C@H]1CNC2(CCC2)C1	1772715586	NBPZYGVOMCIGLC-MRVPVSSYSA-N	154.257	0.833	0	50	ACAA	
Cc1ccc2nc(C)n(N)c(=O)c2c1	398868	VGBOBZPIBZPNPS-UHFFFAOYSA-N	189.218	0.727	0	50	ACAA	
Cn1ccc2c(N)ncnc21	1674697	KSOREMDAQHJJKY-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	in-vitro
c1cnccn1	1692439	KYQCOXFCLRTKLS-UHFFFAOYSA-N	80.090	0.477	0	50	ACAA	endogenous,in-man
COC(=O)CNc1ccc(O)cc1	1728283	DKLZRLRMFNWRFB-UHFFFAOYSA-N	181.191	0.977	0	50	ACAA	
FC(F)(F)C1OCCO1	2525293	SKIIHLUNHCIQAF-UHFFFAOYSA-N	142.076	0.922	0	50	ACAA	
CCO[P@](C)(=O)O	2557021	UFZOPKFMKMAWLU-UHFFFAOYSA-N	124.076	0.838	0	50	ACAA	in-vitro
Nc1nc(CN2CCOCC2)cs1	15937689	GSAMTLRIAXVZHZ-UHFFFAOYSA-N	199.279	0.558	0	50	ACAA	in-vitro
c1c[nH]c(CNC2CC2)n1	22861381	YAABIHNYMABHCT-UHFFFAOYSA-N	137.186	0.662	0	50	ACAA	
O=C1CCCn2ccnc21	39078219	KSQRGCBOOKYTTD-UHFFFAOYSA-N	136.154	0.860	0	50	ACAA	in-vitro
CO[C@@H]1CC[C@@H](N)C1	86405617	BVILPGWUKJERFN-PHDIDXHHSA-N	115.176	0.513	0	50	ACAA	in-vitro
Cc1nc2[nH]c(C(C)C)cc(=O)n2n1	100128926	ZRLXWRPBRRVUPP-UHFFFAOYSA-N	192.222	0.849	0	50	ACAA	in-vitro
C=CC(=O)N[C@H](C)[C@H]1CN(C)CCO1	1120459763	LTHUTRCYCQWHBZ-RKDXNWHRSA-N	198.266	0.008	0	50	ACAA	
O=C1N(C2CC2)CCC[C@]12CCCN2	2356157718	NXAVZPRRRXUXEE-LLVKDONJSA-N	194.278	0.893	0	50	ACAA	
O[C@H]1CCCCCO1	4800727	IEBBEWQHXJJMNB-ZCFIWIBFSA-N	116.160	0.895	0	50	ACAA	
N[C@H](CO)COCc1ccccc1	4977739	ZJUOMDNENVWMPL-SNVBAGLBSA-N	181.235	0.523	0	50	ACAA	in-vitro
C[C@H]1CCC(=O)N(C)C1	6037430	YXHVIDNQBMVYHQ-LURJTMIESA-N	127.187	0.875	0	50	ACAA	
OC[C@H]1CN2CCC1CC2	6658106	GUAWHSHTXVVCLZ-MRVPVSSYSA-N	141.214	0.321	0	50	ACAA	in-vitro
Nc1nnc2ccccn12	8616242	NCZQAIFOXJOCFI-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
OCC[C@@H]1CCCCO1	19090615	XJBHWDKRZXYEDL-ZETCQYMHSA-N	130.187	0.938	0	50	ACAA	in-vitro
CCN1CC[C@H](CO)C1	19091620	OQESQLHTMOOSST-ZETCQYMHSA-N	129.203	0.321	0	50	ACAA	in-vitro
CNc1nccnc1[C@H]1CCCN1	19686645	YOJGQPIZISBZMZ-SSDOTTSWSA-N	178.239	0.943	0	50	ACAA	
C1NC[C@@H]2C[C@H]12	20596509	HGWUUOXXAIISDB-SYDPRGILSA-N	83.134	0.226	0	50	ACAA	in-vitro
Cn1nc(C(=O)O)c2c1CCC(=O)C2	42384234	BMCJAUHTKKJQCP-UHFFFAOYSA-N	194.190	0.176	0	50	ACAA	in-vitro
O=C1CCC2(CCNCC2)CN1	71372391	PVYVMHJJWUFKJE-UHFFFAOYSA-N	168.240	0.266	0	50	ACAA	in-vitro
NC[C@H]1CCN(C(=O)C2CC=CC2)C1	82866177	ZRSVLKGOKTVQEP-SECBINFHSA-N	194.278	0.760	0	50	ACAA	
OC[C@H]1C[C@@H]2CC[C@H](C1)N2	100191422	LONCBIYESAZYOB-WHUPJOBBSA-N	141.214	0.509	0	50	ACAA	in-vitro
COC1(OC)[C@H]2C=C[C@H]1CC2=O	100395967	RESRXHNESRQRHG-BQBZGAKWSA-N	168.192	0.751	0	50	ACAA	
COC(=O)[C@H]1CC[C@@H]2CC[C@H]1N2	209790927	YQYACLARXDGFPM-GJMOJQLCSA-N	169.224	0.690	0	50	ACAA	
O=c1nccc(-c2cnccn2)[nH]1	231560035	BVXYMTKEEZLJNG-UHFFFAOYSA-N	174.163	0.227	0	50	ACAA	
O=C(O)[C@H]1OCCC1(F)F	606301372	PLILKVHHFMIWOP-GSVOUGTGSA-N	152.096	0.495	0	50	ACAA	
CN1CCC[C@@H]1/C=C/C(=O)O	687678197	KKGNNTRMDRNYDJ-SMMXGFFBSA-N	155.197	0.721	0	50	ACAA	
O=C(O)c1cc2n(n1)C[C@H](F)C2	1554713271	ZLLVMMFFFCEOAR-SCSAIBSYSA-N	170.143	0.476	0	50	ACAA	
C[C@@H](CCC(=O)O)C(=O)O	388193	AQYCMVICBNBXNA-BYPYZUCNSA-N	146.142	0.572	0	50	ACAA	endogenous,in-man
CCOC(=O)c1cnc(C)nc1N	1646326	YRKLYFMSXXRRNJ-UHFFFAOYSA-N	181.195	0.544	0	50	ACAA	
CC(C)(C)NCC(=O)O	1687622	TXHAHOVNFDVCCC-UHFFFAOYSA-N	131.175	0.459	0	50	ACAA	in-vitro
CCSc1nnc(CC)n1N	4294077	OXLLCDWVFPLRIE-UHFFFAOYSA-N	172.257	0.666	0	50	ACAA	
C[C@@H](Cn1cccn1)C(=O)O	4503366	FWIFKSTVTRTEQU-LURJTMIESA-N	154.169	0.604	0	50	ACAA	in-vitro
c1cc2n[nH]nc2cn1	5117686	ZSYMMINAALNVSH-UHFFFAOYSA-N	120.115	0.353	0	50	ACAA	in-vitro
CC[C@@H](O)C[C@H](C)O	5925769	TXGJTWACJNYNOJ-NTSWFWBYSA-N	118.176	0.528	0	50	ACAA	
CC(=O)c1c[nH]cn1	16696762	TUFOJIVMBHBZRQ-UHFFFAOYSA-N	110.116	0.612	0	50	ACAA	
Nc1nc(C(F)(F)F)n[nH]1	17173217	NQNDCVURMZJFNR-UHFFFAOYSA-N	152.079	0.406	0	50	ACAA	
Nc1nc(=O)[nH]c2ccccc12	19801464	NXBWFXMEJVOABP-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	in-vitro
OCCC1(O)CCCC1	34226258	QGMKCAZXZBYWCH-UHFFFAOYSA-N	130.187	0.674	0	50	ACAA	in-vitro
CC(=O)NCc1cn2ccccc2n1	39129188	JPLROOMODQVFLH-UHFFFAOYSA-N	189.218	0.970	0	50	ACAA	
CCC(C)(C)[S@@](N)=O	44139402	XMGHCOUHHPRMOH-MRVPVSSYSA-N	135.232	0.797	0	50	ACAA	
COC(=O)[C@H]1CC(C)(C)C[C@@H]1O	45071471	LIOQNRJTTDJEAH-BQBZGAKWSA-N	172.224	0.957	0	50	ACAA	
Cc1ccc(=O)n([C@@H](C)[C@H](C)O)n1	71773370	NIOXLFMQDNBWOK-YUMQZZPRSA-N	182.223	0.494	0	50	ACAA	
CNC(=O)c1n[nH]c2c1CCCC2	75337264	WWXNJFGNHRDWHB-UHFFFAOYSA-N	179.223	0.648	0	50	ACAA	
NCc1ccc(N)c(O)c1	82410666	AEUCNLPMBDBHOL-UHFFFAOYSA-N	138.170	0.433	0	50	ACAA	in-vitro
Cc1nc(Cl)nn1CC(=O)O	217043861	YGDJMQHJDWHOQE-UHFFFAOYSA-N	175.575	0.325	0	50	ACAA	
Cc1noc([C@H]2CNC[C@@H](C)O2)n1	306613123	NLVBACSJZOOTRS-IYSWYEEDSA-N	183.211	0.427	0	50	ACAA	
CC1(C)CNC(=O)[C@H](C(=O)O)C1	521400734	QTDRWAMSIRHQFO-RXMQYKEDSA-N	171.196	0.233	0	50	ACAA	
FC(F)c1nc(C2CNC2)no1	885348418	FXBKDVCUCLSKIR-UHFFFAOYSA-N	175.138	0.694	0	50	ACAA	
CC(C)(C)CC(N)=O	1587883	LINZZISWCNKFEM-UHFFFAOYSA-N	115.176	0.908	0	50	ACAA	in-vitro
C[C@@H](O)CCCCO	2504418	UNVGBIALRHLALK-ZCFIWIBFSA-N	118.176	0.530	0	50	ACAA	endogenous,in-man
NCc1cc2ccccn2n1	2527294	ZMUQQQPLBINFTP-UHFFFAOYSA-N	147.181	0.793	0	50	ACAA	in-vitro
CC(C)[C@H](N)Cn1ccnc1	2529095	WTLWICNVCQQXTL-MRVPVSSYSA-N	153.229	0.866	0	50	ACAA	in-vitro
NNC(=S)Nc1cccnc1	3269700	IZZXENNHSGUQCV-UHFFFAOYSA-N	168.225	0.242	0	50	ACAA	in-vitro
NC[C@@H]1CCCOC1	6657996	ZTCHEOLGUZDPAN-LURJTMIESA-N	115.176	0.372	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCNC[C@@H]1C	16697914	PXBYFCRSEFPAKW-JGVFFNPUSA-N	171.240	0.795	0	50	ACAA	in-vitro
CCc1cc(N)on1	26512405	VSXMSYVKRKWKDG-UHFFFAOYSA-N	112.132	0.819	0	50	ACAA	in-vitro
Cc1cc(=O)[nH]c(C2CC2)n1	37409013	OOOLAZSWCDZAFE-UHFFFAOYSA-N	150.181	0.956	0	50	ACAA	
NNc1nc2ccncc2[nH]1	39384912	NKDSMRAHZKUCJO-UHFFFAOYSA-N	149.157	0.244	0	50	ACAA	
Cc1ccnc2c1NC(=O)C2	44713013	RPQWKYDZGOEUFR-UHFFFAOYSA-N	148.165	0.885	0	50	ACAA	in-vitro
COc1ccc(C(=O)CN)cc1	53993664	CNYAWQABGNEMFC-UHFFFAOYSA-N	165.192	0.837	0	50	ACAA	in-vitro
FC(F)(F)C1CNC1	57219054	YWMNMYONCOJLDA-UHFFFAOYSA-N	125.093	0.768	0	50	ACAA	in-vitro
CCc1ccc(=O)[nH]n1	66055243	GXCQEJABMXDVRC-UHFFFAOYSA-N	124.143	0.332	0	50	ACAA	
C[C@@H](N)[C@H]1CCCNC1	82645589	KVDCUZAVCKTODV-RQJHMYQMSA-N	128.219	0.333	0	50	ACAA	
NC(=O)Cc1ccccc1C(=O)O	118692341	BDBHJSHCZKNLJL-UHFFFAOYSA-N	179.175	0.413	0	50	ACAA	
O[C@@H]1C[C@H]2CN[C@H](C2)C1	201198042	SXYRUMFKDAWOPV-RRKCRQDMSA-N	127.187	0.119	0	50	ACAA	in-vitro
C[Si]1(C)CCN(N)CC1	242688099	VFTMUZFYRUNMJH-UHFFFAOYSA-N	144.294	0.884	0	50	ACAA	
OC[C@@]1(O)CCN(Cc2ccoc2)C1	306320203	JSBXDMVAXRIKSV-SNVBAGLBSA-N	197.234	0.209	0	50	ACAA	
NCCC1CC(=O)C1	409434484	XKCWSHIDXRQNAM-UHFFFAOYSA-N	113.160	0.314	0	50	ACAA	
O=C1CC[C@H]2CCN[C@H]1C2	757119234	KDMKOJQYFGESJK-BQBZGAKWSA-N	139.198	0.718	0	50	ACAA	
N[C@H]1C[C@@H](C(=O)O)C12CCC2	1857783121	RLCGTKRTCZUOOS-WDSKDSINSA-N	155.197	0.589	0	50	ACAA	
CC1(C)N[N@@]1CC[N@]1NC1(C)C	2038835976	BNEBLAOYRKMIAD-RYUDHWBXSA-N	170.260	0.099	0	50	ACAA	
C=CC(=O)OC[C@H](C)O	2020154	GWZMWHWAWHPNHN-YFKPBYRVSA-N	130.143	0.096	0	50	ACAA	in-vitro
C[C@@H](O)C(=O)N1CCCCC1	2043593	FQHZYZUCTQHOSA-SSDOTTSWSA-N	157.213	0.380	0	50	ACAA	
CC[C@H](C)[C@H](NC(C)=O)C(=O)O	3123568	JDTWZSUNGHMMJM-FSPLSTOPSA-N	173.212	0.622	0	50	ACAA	endogenous,in-vitro
C[C@]1(O)CS[C@@](C)(O)CS1	4262098	NHKIYYMFGJBOTK-PHDIDXHHSA-N	180.294	0.883	0	50	ACAA	endogenous,in-man
CC1(C)OC(=O)NC1=O	5762010	JYJFNDQBESEHJQ-UHFFFAOYSA-N	129.115	0.031	0	50	ACAA	world
OCCNC[C@H](O)c1ccccc1	6116395	LHUDRSNXNPORPA-JTQLQIEISA-N	181.235	0.302	0	50	ACAA	in-vitro
CCOc1ncccc1CN	19093251	STCIIFCOOYREBT-UHFFFAOYSA-N	152.197	0.939	0	50	ACAA	in-vitro
COC(=O)N1CCCC[C@@H]1C(=O)O	19815946	CPIPRBDFGPUWBK-ZCFIWIBFSA-N	187.195	0.692	0	50	ACAA	in-vitro
O=Cc1c[nH]c2ncncc12	24429334	QMGYOQXVUMVWGT-UHFFFAOYSA-N	147.137	0.770	0	50	ACAA	in-vitro
Cc1ccnc(NN)n1	25491319	WUKBRNKMQNEPAW-UHFFFAOYSA-N	124.147	0.071	0	50	ACAA	
Cc1cc(C(=O)O)ncn1	25491367	YSRGRWJKRYESQW-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
O=c1[nH]c2ccc(Cl)nc2[nH]1	44136814	XJFIKRXIJXAJGH-UHFFFAOYSA-N	169.571	0.905	0	50	ACAA	
O=C1C[C@H]2C=C[C@@H]3CC(=O)C1C23	45027922	HCFCEGBTMHZQQI-ZATFNUDQSA-N	162.188	0.967	0	50	ACAA	
CC(C)n1cc(C(=O)O)nn1	50213539	RUKMIOZCNDLJKL-UHFFFAOYSA-N	155.157	0.557	0	50	ACAA	in-vitro
CC[C@@H]1CN[C@@H]1C(=O)O	59508959	WIBJWJCHZIGABR-UHNVWZDZSA-N	129.159	0.069	0	50	ACAA	
OC1CN(CC2CC2)C1	67425177	OCGWGBMAHCZJOO-UHFFFAOYSA-N	127.187	0.073	0	50	ACAA	in-vitro
CC(=O)OCCNC(C)(C)C	96026971	JXJOFSPNPMIKRV-UHFFFAOYSA-N	159.229	0.938	0	50	ACAA	
OC1(C(F)(F)F)[C@H]2CC[C@H]1CNC2	100454057	CUUHUTLJPXVTIL-WDSKDSINSA-N	195.184	0.909	0	50	ACAA	in-vitro
COC(=O)c1cc(C)c(N)c(N)c1	114287245	PWBQQBYVZKTMOV-UHFFFAOYSA-N	180.207	0.946	0	50	ACAA	in-vitro
O=Cc1cc(O)cc(C=O)c1O	216455465	ZZRXSNZXZDXGFZ-UHFFFAOYSA-N	166.132	0.723	0	50	ACAA	
CC(C)(C)C(=O)N1CCC(=O)N1	675069280	FAKXFPPJYVHGEW-UHFFFAOYSA-N	170.212	0.296	0	50	ACAA	
C=CC(=O)N(C)[C@H]1CCC(=O)N(C)C1	952885099	YVIRJYRUVJITBT-QMMMGPOBSA-N	196.250	0.252	0	50	ACAA	
CCC(=O)NC	1684990	QJQAMHYHNCADNR-UHFFFAOYSA-N	87.122	0.142	0	50	ACAA	
C[C@@H](NC(=O)OC(C)(C)C)C(N)=O	2509848	GZKKSKKIABUUCX-RXMQYKEDSA-N	188.227	0.385	0	50	ACAA	
CON(C)C(C)=O	2528020	OYVXVLSZQHSNDK-UHFFFAOYSA-N	103.121	0.026	0	50	ACAA	
NCCCCN1CCCC1	2557094	LSDYCEIPEBJKPT-UHFFFAOYSA-N	142.246	0.821	0	50	ACAA	
CSc1nc(N)ns1	2569836	XPYZCFCNOSTQFY-UHFFFAOYSA-N	147.228	0.842	0	50	ACAA	
Cc1ncccn1	2582016	LNJMHEJAYSYZKK-UHFFFAOYSA-N	94.117	0.785	0	50	ACAA	in-vitro
CN1CCCC(=O)C1	5699298	SIKTVUHUQZNEPY-UHFFFAOYSA-N	113.160	0.281	0	50	ACAA	in-vitro
Cc1nc(Cl)nn1C	6072141	KYTZKXBCNLOMSF-UHFFFAOYSA-N	131.566	0.777	0	50	ACAA	in-vitro
C[C@@H]1CNCCC1=O	12650056	KTWRIXHINMYODR-RXMQYKEDSA-N	113.160	0.185	0	50	ACAA	in-vitro
CCn1ncc(C)c1N	19090102	XHWLCRAUUAFQTD-UHFFFAOYSA-N	125.175	0.794	0	50	ACAA	
Cc1nccn1CCCO	33414365	YAWYZRXSWDINCM-UHFFFAOYSA-N	140.186	0.574	0	50	ACAA	
Nc1cc(N)c(O)c(C(=O)O)c1	34744044	HQURVGSRQBOZEX-UHFFFAOYSA-N	168.152	0.255	0	50	ACAA	in-vitro
COC(=O)C[C@H](N)c1cccnc1	57353601	PNXGVJAVPWMYRQ-QMMMGPOBSA-N	180.207	0.645	0	50	ACAA	in-vitro
Nc1ncc(F)cc1C(=O)O	66054239	LLLGMKGDTWQLRK-UHFFFAOYSA-N	156.116	0.501	0	50	ACAA	
O=C(O)Cc1cnc2ccccn12	87612805	ZVBVKRNOISRONE-UHFFFAOYSA-N	176.175	0.961	0	50	ACAA	in-vitro
N[C@@H]1CC[C@@H]2CCCN2C1	116878216	DPBJLNMVJTYHJR-SFYZADRCSA-N	140.230	0.572	0	50	ACAA	
CSc1ccc(O)nn1	140905355	FALGRFORCYCYQH-UHFFFAOYSA-N	142.183	0.904	0	50	ACAA	
O=Cc1ccc2c(c1)C(=O)NCCO2	168146085	CPLVNOMCIQBHTM-UHFFFAOYSA-N	191.186	0.621	0	50	ACAA	
C[Si](C)(C)n1nccn1	169855996	DSPOVSQQYMUIGB-UHFFFAOYSA-N	141.250	0.961	0	50	ACAA	
CC[C@@H]1CCO[C@@H]1C(=O)O	223685703	UPXHUMKYSYTEON-RITPCOANSA-N	144.170	0.886	0	50	ACAA	
N=C(N)c1ccnc(F)c1	261507044	DRVGVQDZADLEKB-UHFFFAOYSA-N	139.133	0.505	0	50	ACAA	
CCN[C@H]1COC[C@H]1OCC	307738456	IATFNJLKKDVWQI-JGVFFNPUSA-N	159.229	0.400	0	50	ACAA	
C[C@@H]1OCC2(CCNCC2)[C@@H]1N	584626935	QORIMRSQLRAMSF-JGVFFNPUSA-N	170.256	0.102	0	50	ACAA	
C=CC(=O)NC[C@@H](OC)[C@H]1CCOC1	1335860377	OQOLBQAWWPEVOS-DTWKUNHWSA-N	199.250	0.340	0	50	ACAA	
C1CN=C2NCCCN2C1	156961	FVKFHMNJTHKMRX-UHFFFAOYSA-N	139.202	0.041	0	50	ACAA	in-vitro
COC(=O)c1cc(O)no1	389603	BBFWUUBQSXVHHZ-UHFFFAOYSA-N	143.098	0.167	0	50	ACAA	in-vitro
CCC[C@@H](N)C(=O)O	391822	SNDPXSYFESPGGJ-SCSAIBSYSA-N	117.148	0.198	0	50	ACAA	endogenous,in-man
C[C@H](O)C(C)(C)O	402154	IDEOPBXRUBNYBN-BYPYZUCNSA-N	104.149	0.138	0	50	ACAA	in-vitro
CN1CCC[C@@H]1C(=O)O	403077	CWLQUGTUXBXTLF-RXMQYKEDSA-N	129.159	0.165	0	50	ACAA	biogenic,in-vitro
C[C@@H]1C[C@H]1C(N)=O	1730120	FGJUPRFXIMWVNF-QWWZWVQMSA-N	99.133	0.128	0	50	ACAA	
CCN(CC)C(=O)N(C=O)OC	2556782	ABUWPGZRKFDPIX-UHFFFAOYSA-N	174.200	0.468	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCOC1	2599153	YEWPVCUHKJABMV-YFKPBYRVSA-N	130.143	0.498	0	50	ACAA	
C1CNC[C@H](CN2CCOCC2)C1	4312798	ALFVQZQTMWKLKX-SNVBAGLBSA-N	184.283	0.318	0	50	ACAA	in-vitro
NC(=S)c1cnn2ccccc12	14808527	WIZMVNAJVUZUFV-UHFFFAOYSA-N	177.232	0.969	0	50	ACAA	in-vitro
CS(=O)(=O)c1cc(N)ccc1F	16158657	SAWQEMZHEXISDY-UHFFFAOYSA-N	189.211	0.811	0	50	ACAA	in-vitro
O=C1NOCc2ccccc21	20975313	IRFHDKSYZZGBKY-UHFFFAOYSA-N	149.149	0.862	0	50	ACAA	
NC(=O)CNCc1ccc(F)cc1	22143467	ULJWGWPBXAYBBE-UHFFFAOYSA-N	182.198	0.401	0	50	ACAA	
OCC[C@@H]1CNCCN1CC1CC1	23093893	NXHYTVUPOMUDNV-SNVBAGLBSA-N	184.283	0.053	0	50	ACAA	in-vitro
COC(=O)c1cc(N)nc2[nH]ccc12	44712623	MPVUUZFHLQEVBE-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
O=C(O)c1nnc2ccc(Cl)nn12	84233742	QBNSNQPRFXHQJR-UHFFFAOYSA-N	198.569	0.476	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1OC12CCC2	88120828	UWDSUEYRJVSLEZ-LURJTMIESA-N	156.181	0.871	0	50	ACAA	
C1NCC12CSC2	95348318	PHMKOQSDCVHJFT-UHFFFAOYSA-N	115.201	0.323	0	50	ACAA	in-vitro
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	100433838	GPIUUMROPXDNRH-ZTYPAOSTSA-N	163.176	0.081	0	50	ACAA	in-man
Cn1cc(Br)c(O)n1	144669598	IZRIOAFAIYAMCF-UHFFFAOYSA-N	177.001	0.888	0	50	ACAA	
Cc1noc(C2(N)CCOCC2)n1	149570072	NIJJMSACCJQVHY-UHFFFAOYSA-N	183.211	0.342	0	50	ACAA	
C=CC(=O)N[C@@]1(C)CCO[C@@H]1C	235605706	FABWJFRUOAONDW-APPZFPTMSA-N	169.224	0.856	0	50	ACAA	
O=S1(=O)C[C@H](CO)c2ccccc21	238854081	MQZQIYKINZKSNS-ZETCQYMHSA-N	198.243	0.550	0	50	ACAA	
O[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H]3[C@@H]1[C@H]5[C@H]24	239562690	KSRRHRNTPWNNTN-DJMCUHETSA-N	148.205	0.735	0	50	ACAA	
Cc1ccc2ncc(C(=O)O)n2n1	259099802	PYOPLNFOORYSBM-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
CC(C)(C)OC(=O)c1c[nH]nc1N	261507306	HGKBQLPIRWGTGO-UHFFFAOYSA-N	183.211	0.947	0	50	ACAA	
C[C@@H]1CC[C@H](C(=O)O)C[C@H]1N	306399978	KUPBCZPXBMTAOQ-DSYKOEDSSA-N	157.213	0.835	0	50	ACAA	in-vitro
N[C@@H]1CO[C@@H](C2CC2)C1	536948671	SZUYPFGFFGXXJN-NKWVEPMBSA-N	127.187	0.513	0	50	ACAA	
O=C(O)CCn1nnc2ccccc21	85912	NZNPMUUOXMZCBF-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	
O=C(O)[C@@H]1C[C@@]1(C(=O)O)C(F)(F)F	1774499	PKHUWUZQELPYRZ-JLAZNSOCSA-N	198.096	0.724	0	50	ACAA	
CCOC(=O)c1ccncc1N	2243814	BIFLTHWDFNLOTD-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
CCCC(CO)CO	2569877	FZHZPYGRGQZBCV-UHFFFAOYSA-N	118.176	0.387	0	50	ACAA	in-vitro
C[C@H](CN)CN1CCCC1	11804611	UOJULWGNCNKVHI-MRVPVSSYSA-N	142.246	0.677	0	50	ACAA	
COc1nccnc1C=O	15444669	PWNNCWQBJSXORO-UHFFFAOYSA-N	138.126	0.298	0	50	ACAA	in-vitro
Cc1ncnc(C)c1C(=O)O	16124083	SBJRXHBKPCHGQY-UHFFFAOYSA-N	152.153	0.792	0	50	ACAA	in-vitro
CNCCCn1cccn1	19091040	GIGRBVGROITPDQ-UHFFFAOYSA-N	139.202	0.493	0	50	ACAA	in-vitro
CCOC(=O)CCN1CCOCC1	19809764	WRBIQTVRBWJCQT-UHFFFAOYSA-N	187.239	0.272	0	50	ACAA	in-vitro
COC(=O)[C@](C)(N)C1CC1	37329624	RRKTYVQFTHYBOS-SSDOTTSWSA-N	143.186	0.287	0	50	ACAA	biogenic,in-vitro
C[C@H](CC(C)(C)N)C(=O)O	40544555	RRXVTIKNINFEFS-RXMQYKEDSA-N	145.202	0.835	0	50	ACAA	in-vitro
CN(C)CCCN1CCOCC1	41168583	WOVGPTWDVHNCLE-UHFFFAOYSA-N	172.272	0.270	0	50	ACAA	
COCCOc1ccc(O)cn1	147523566	AHLCCPKSKZPGEP-UHFFFAOYSA-N	169.180	0.812	0	50	ACAA	
CN(C)c1ccc(CC(=O)O)nc1	168067821	JWKCEADPQRJIOK-UHFFFAOYSA-N	180.207	0.775	0	50	ACAA	
CN1C[C@H]2CC[C@H]1[C@@H](CN)C2	250609483	MFVITJSWSGVFEG-YIZRAAEISA-N	154.257	0.675	0	50	ACAA	
CO[C@H]1C[C@@H](C(=O)O)CC[C@H]1O	1800409917	LWIDFEGLHTWDRA-XVMARJQXSA-N	174.196	0.247	0	50	ACAA	
COc1cc(N)ccc1C(=O)O	160662	OLJXRTRRJSMURJ-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC(=O)N(C2CCCC2)C1	266734	DZQZKPNTCXAUKJ-SSDOTTSWSA-N	197.234	0.862	0	50	ACAA	in-vitro
COC(=O)C1(O)CCCC1	1686346	APSCDNXUQLGQJS-UHFFFAOYSA-N	144.170	0.465	0	50	ACAA	in-vitro
N[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2	2512463	JSYLGUSANAWARQ-BNHYGAARSA-N	155.197	0.444	0	50	ACAA	
c1cncc([C@@H]2CNCCO2)c1	2513057	PPUJWYHBVHJUKY-VIFPVBQESA-N	164.208	0.743	0	50	ACAA	in-vitro
CN1CCCCC1=O	8622459	GGYVTHJIUNGKFZ-UHFFFAOYSA-N	113.160	0.629	0	50	ACAA	
COC(=O)CCn1cccn1	13623740	XZZAAQDMPMDOPJ-UHFFFAOYSA-N	154.169	0.446	0	50	ACAA	
O=c1[nH]ccc2ncccc12	15442505	WTYLPQUOPMMOQW-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
Nc1cc(Cl)cnc1N	18995692	ZRCMCGQDIYNWDX-UHFFFAOYSA-N	143.577	0.899	0	50	ACAA	in-vitro
OC[C@@H]1CCCCNC1	26896545	UKEIQQPQNDQZRC-SSDOTTSWSA-N	129.203	0.368	0	50	ACAA	in-vitro
CC(=N)Nc1cc[nH]n1	39367599	BRRSKCVTYDXQCI-UHFFFAOYSA-N	124.147	0.819	0	50	ACAA	in-vitro
Cc1nccc(CO)n1	40435224	WZAMGKJWSAIQMX-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	in-vitro
CNC(=O)c1ccc(OC)cc1N	75569936	VLTOORIWKFQMCO-UHFFFAOYSA-N	180.207	0.637	0	50	ACAA	
CC(=O)Cn1ncc2c1CCC2	79065198	BUBDJTYBYOPICZ-UHFFFAOYSA-N	164.208	0.961	0	50	ACAA	
COCn1ncnc1Br	95496200	HBFPIJXFRBWXBC-UHFFFAOYSA-N	192.016	0.645	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@@H]21	100025688	WTXWGJHLNCVWJH-UIISKDMLSA-N	168.192	0.775	0	50	ACAA	
O[C@H]1CC[C@@H]2[C@H]1[C@H]1C[C@@H]2C[C@H]1O	104310726	GNSBROCNJLQITF-RVPZKGPBSA-N	168.236	0.774	0	50	ACAA	
Nc1cccn2nncc12	104586043	TUBNRGVJLOWCET-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	
Cn1c(=O)[nH]c2nc(Cl)ncc21	165659459	CPAAEGXEHWCCPD-UHFFFAOYSA-N	184.586	0.310	0	50	ACAA	in-vitro
NCc1cn(C2CC2)nn1	211698581	ALOASSNKLXEWBW-UHFFFAOYSA-N	138.174	0.072	0	50	ACAA	
CNC1(CCO)CCSCC1	215166091	DVFMZKKIHAZNJJ-UHFFFAOYSA-N	175.297	0.854	0	50	ACAA	
O=C(O)c1ncncc1F	230539904	BUAINBFPJHSRSD-UHFFFAOYSA-N	142.089	0.314	0	50	ACAA	
CC1(C)C[C@H](C(=O)O)CO1	306147536	AUQQJHAKQFFPOB-YFKPBYRVSA-N	144.170	0.886	0	50	ACAA	
O=C(O)c1ccc(Cn2ccnn2)o1	675050842	UAPBRGPFHMDOGF-UHFFFAOYSA-N	193.162	0.618	0	50	ACAA	
CN1CCC[C@H]1CCC(=N)N	692638601	CCLGPVKUMFOQEO-ZETCQYMHSA-N	155.245	0.797	0	50	ACAA	
CO[C@@H]1CN2CCC[C@]2(C(=O)O)C1	1536220620	VWYBZKWKJYTOSD-IONNQARKSA-N	185.223	0.324	0	50	ACAA	
O=C(O)c1cc2n(n1)CC1(CC1)C2	1772716995	LKEOFDAOEVNGFL-UHFFFAOYSA-N	178.191	0.918	0	50	ACAA	
O=C(O)CC1CC2(CNC2)C1	1772799879	WWIYMGMCVWCWTO-UHFFFAOYSA-N	155.197	0.461	0	50	ACAA	
C[C@@](O)(C(=O)O)c1ccccc1	161958	NWCHELUCVWSRRS-VIFPVBQESA-N	166.176	0.979	0	50	ACAA	in-vivo,metabolite
CC(C)(O)c1ccc[n+]([O-])c1	397396	PADZTTLQMKGXDC-UHFFFAOYSA-N	153.181	0.547	0	50	ACAA	
C[C@@H](CC(=O)O)n1cccn1	4243111	LLMHIHGJTUQQRA-LURJTMIESA-N	154.169	0.919	0	50	ACAA	in-vitro
Nc1nc(C(F)(F)F)cc(=O)[nH]1	5176406	ZEPSVMLZBXDPGU-UHFFFAOYSA-N	179.101	0.371	0	50	ACAA	in-vitro
C[C@H]1COC(=O)C1	6030659	ALZLTHLQMAFAPA-SCSAIBSYSA-N	100.117	0.569	0	50	ACAA	endogenous,in-man
CN[C@@H](C)CC(=O)O	13347072	VWQSQYOPIHNGBY-BYPYZUCNSA-N	117.148	0.069	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@H](O)C1	34478933	XWWQLKYMTLWXKN-WHFBIAKZSA-N	130.143	0.232	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)n1ccnc1	34781184	HLJDXGSNNOEKJD-LURJTMIESA-N	154.169	0.919	0	50	ACAA	biogenic,in-vitro
NC1CCN([C@H]2CCC[C@@H]2O)CC1	37689488	KSEWRJQNDCCSEU-UWVGGRQHSA-N	184.283	0.323	0	50	ACAA	
N=C(N)c1ccc(N)c(N)c1	40443187	YQQCEOMFCLGSTF-UHFFFAOYSA-N	150.185	0.135	0	50	ACAA	biogenic
O=CO[C@@H]1C=CCOCC1	45070156	PAQNCFYNXDXUCA-SSDOTTSWSA-N	142.154	0.505	0	50	ACAA	
O[C@@H]1C=C[C@@H]2CC[C@H]12	71785324	CHVHTNKNFDHNOJ-LYFYHCNISA-N	110.156	0.943	0	50	ACAA	
CCOC(=O)c1cc(CO)nn1C	98086099	NAILRRQHNORYGN-UHFFFAOYSA-N	184.195	0.089	0	50	ACAA	
COCC1(CO)CCOCC1	163517283	QJMMKDLYBIPFSW-UHFFFAOYSA-N	160.213	0.422	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CC[C@H]2CCC[C@@H]2N1	166252091	VMJPPYUFINHOCR-CSMHCCOUSA-N	169.224	0.992	0	50	ACAA	
Cc1ccc(C2(O)CCNCC2)nc1	238476464	WNGRTIYREGDUIB-UHFFFAOYSA-N	192.262	0.961	0	50	ACAA	
C[C@@H]1CCNC[C@@]1(C)O	248090032	VBGKDRHWHZVXNK-RNFRBKRXSA-N	129.203	0.367	0	50	ACAA	
Cc1noc([C@@H]2NCCO[C@H]2C)n1	306862009	HTUSWTNDYRIMKS-CAHLUQPWSA-N	183.211	0.427	0	50	ACAA	
CCN(C)c1cc(N)c(N)cn1	669383137	ZFKNXXIYNKUPOO-UHFFFAOYSA-N	166.228	0.702	0	50	ACAA	
CCOC(=O)C1(C(N)=S)CC1	958528163	XVXBZAASOPKZTD-UHFFFAOYSA-N	173.237	0.616	0	50	ACAA	
CC[C@@H](N)C1(O)CCSCC1	958528169	KLKFUVCWXODMNX-SSDOTTSWSA-N	175.297	0.982	0	50	ACAA	
NCC1CC2(CCOC2)C1	1536220094	HTGCXYZBINTCIH-UHFFFAOYSA-N	141.214	0.762	0	50	ACAA	
N=C(N)c1ccccc1	36634	PXXJHWLDUBFPOL-UHFFFAOYSA-N	120.155	0.971	0	50	ACAA	in-vivo
Cc1ccc(OC[C@H](O)CN)cc1	289622	AWPYDAIDERIOHM-SECBINFHSA-N	181.235	0.693	0	50	ACAA	
CCOC(=O)[C@H]1O[C@H]1C	2016531	VYXHEFOZRVPJRK-WHFBIAKZSA-N	130.143	0.337	0	50	ACAA	
COc1nc2c(c(=O)[nH]1)SCC2	3130176	GHMLFGZBIAMALD-UHFFFAOYSA-N	184.220	0.427	0	50	ACAA	
O=C(O)[C@H]1NCCCS1	3645477	IESZQYHPXVRLMD-BYPYZUCNSA-N	147.199	0.124	0	50	ACAA	
Cc1csc(CCN)n1	3708398	LMFUPQCACBHAFD-UHFFFAOYSA-N	142.227	0.953	0	50	ACAA	in-vitro
C[C@@H](N)Cn1cccn1	4503358	UWVUXGHAXNILPG-ZCFIWIBFSA-N	125.175	0.230	0	50	ACAA	in-vitro
COc1ccc(C=O)c(OC)n1	8614808	UWHJWEBMUYYQKM-UHFFFAOYSA-N	167.164	0.911	0	50	ACAA	in-vitro
CN1C(=O)Cc2cc(N)ccc21	11755821	ZGLUKQQSWABKDH-UHFFFAOYSA-N	162.192	0.788	0	50	ACAA	in-vitro
NCc1ccccc1C(N)=O	19510693	VZOQYVHEWHJIBG-UHFFFAOYSA-N	150.181	0.244	0	50	ACAA	in-vitro
c1cncc([C@@H]2CNCCN2)c1	19850805	CGUDKJYHYOYXAQ-VIFPVBQESA-N	163.224	0.316	0	50	ACAA	in-vitro
CC(C)(N)CCO	21999608	PHRHXTTZZWUGNN-UHFFFAOYSA-N	103.165	0.106	0	50	ACAA	in-vitro
C[C@@H](N)[C@H]1CCCCN1	34927095	JBZRHQMTFCUHPD-RNFRBKRXSA-N	128.219	0.476	0	50	ACAA	
C=CC(=O)N1CCOC1=O	38582248	HIBSYUPTCGGRSD-UHFFFAOYSA-N	141.126	0.151	0	50	ACAA	in-vitro
C[C@@H](CC(=O)O)C(C)(C)N	40544557	ZZMZDTZMZSFQSA-YFKPBYRVSA-N	145.202	0.835	0	50	ACAA	
O=c1c2c([nH]c3ncnn13)CCCC2	100105827	VTDUUMAZYOEHOL-UHFFFAOYSA-N	190.206	0.296	0	50	ACAA	
O[C@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](O)C[C@H]21	101051282	CHKGQWQNECUXJI-JRKXVGBNSA-N	168.236	0.774	0	50	ACAA	
COC(=O)c1cc(C=O)c(N)cn1	306291334	SOQAVPJKSSJBCB-UHFFFAOYSA-N	180.163	0.263	0	50	ACAA	
C=CC(=O)NCCc1cncc(C)n1	1335860628	QSWPFNFYZYMAMU-UHFFFAOYSA-N	191.234	0.630	0	50	ACAA	
O=C(O)c1cnn(CC(F)(F)F)n1	1857783870	DKVUTAIDSLCIIG-UHFFFAOYSA-N	195.100	0.539	0	50	ACAA	
CC(C)CNC[C@@H](C)O	268968	UGDKQUJYHXHKDT-SSDOTTSWSA-N	131.219	0.613	0	50	ACAA	
CN(C)Cn1nnc2ccccc21	344382	QABYBLFTBSCYHR-UHFFFAOYSA-N	176.223	0.950	0	50	ACAA	
CCOC(=O)CCN1CCC1	389483	JHEBCRMYKMBVBX-UHFFFAOYSA-N	157.213	0.645	0	50	ACAA	
CCCC(=O)OC	404765	UUIQMZJEGPQKFD-UHFFFAOYSA-N	102.133	0.960	0	50	ACAA	endogenous,in-man
CC[C@](C)(N)C(=O)O	901761	GCHPUFAZSONQIV-YFKPBYRVSA-N	117.148	0.198	0	50	ACAA	in-vitro
CCN(CC)C(=O)[C@@H](C)O	2041788	QEDKUQXNXOLGMP-ZCFIWIBFSA-N	145.202	0.236	0	50	ACAA	
O=C(O)[C@H]1CCc2[nH]cnc2C1	2512952	LQXRWFGXMQZLIV-YFKPBYRVSA-N	166.180	0.599	0	50	ACAA	in-vitro
Cc1cc(O)c(C(=O)O)cn1	2525186	AOJLDZLRTUWFFY-UHFFFAOYSA-N	153.137	0.794	0	50	ACAA	biogenic,in-vitro
CO[C@H]1CCCNC1	4299174	MRWRHHSVHWCISU-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
O=C1CCCN1Cc1nnc(S)o1	6502938	KEFULOLFGBVEJN-UHFFFAOYSA-N	199.235	0.481	0	50	ACAA	in-vitro
CCN1CC[C@@H](C(=O)O)C1	19090493	PABPPMMBRRZHKA-ZCFIWIBFSA-N	143.186	0.413	0	50	ACAA	in-vitro
CN[C@H](C)c1ccncn1	19093491	PEBCUFKRRNOSIC-ZCFIWIBFSA-N	137.186	0.757	0	50	ACAA	in-vitro
CSCC[C@@H](N)C(C)(C)O	90557145	BPZLRBFXTVALPE-ZCFIWIBFSA-N	163.286	0.838	0	50	ACAA	in-vitro
OCc1cnc(-c2ccccn2)[nH]1	91696210	YOFNCIVLJRZUKE-UHFFFAOYSA-N	175.191	0.964	0	50	ACAA	in-vitro
Clc1ccc(OC2COC2)nn1	165465060	MCUNCIDDSZANLJ-UHFFFAOYSA-N	186.598	0.908	0	50	ACAA	
COC1(OC)CC[C@@H]1CO	219729947	HZXZEZWEJQIBOW-ZCFIWIBFSA-N	146.186	0.378	0	50	ACAA	
CC1(C)C[C@@H](CO)N1	238238053	WVVQMHVJPKHXKT-YFKPBYRVSA-N	115.176	0.119	0	50	ACAA	
C[C@@H]1[C@H](O)[C@@H]2[C@H]1C(C)(C)S2(=O)=O	253590597	IDKDJUVQBOJVIU-AXMZGBSTSA-N	190.264	0.189	0	50	ACAA	
CO[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12	1772715642	BSBUJOJZVJWXFC-BFHQHQDPSA-N	142.154	0.496	0	50	ACAA	
COc1cccc(F)c1C(N)=O	161341	BDJNFURQDZEPLK-UHFFFAOYSA-N	169.155	0.933	0	50	ACAA	in-vitro
COC[C@H](C)OC(C)=O	391910	LLHKCFNBLRBOGN-YFKPBYRVSA-N	132.159	0.584	0	50	ACAA	
N=C(N)c1nc2ccccc2[nH]1	394976	DKMZVRTWQBZKME-UHFFFAOYSA-N	160.180	0.847	0	50	ACAA	
CN1C(=O)C(=O)c2ccccc2C1=O	2030689	LSVJISCDJHIYOW-UHFFFAOYSA-N	189.170	0.482	0	50	ACAA	in-vivo
CC(C)CON	2528043	RUMFZCKCISCDMG-UHFFFAOYSA-N	89.138	0.533	0	50	ACAA	
O=Cc1cnco1	2577850	YOFJBRZKRZUDGB-UHFFFAOYSA-N	97.073	0.487	0	50	ACAA	in-vitro
CNC[C@H](O)COc1ccccc1	12955012	QYNFYHMIUAYDRE-VIFPVBQESA-N	181.235	0.646	0	50	ACAA	in-vitro
COCCc1cccc[n+]1[O-]	15781596	ZBDSSFWDMQCWBI-UHFFFAOYSA-N	153.181	0.509	0	50	ACAA	
CN(CC(=O)O)C1CCCC1	19092102	DARPVXNMSUKSIG-UHFFFAOYSA-N	157.213	0.945	0	50	ACAA	in-vitro
C[C@H]1C(=O)O[C@@H]2C[C@](C)(O)C(=O)C[C@@H]21	34180361	NODZICYHUGDVAM-IBNKKVAHSA-N	198.218	0.278	0	50	ACAA	biogenic,in-vitro
OC1([C@@H]2CCCN2)CC1	38301389	QVFDYFLRRDIIDX-LURJTMIESA-N	127.187	0.263	0	50	ACAA	
COC(=O)c1ccnc(NC(C)=O)c1	39084053	QWCIOJMEKSDWSJ-UHFFFAOYSA-N	194.190	0.827	0	50	ACAA	
COC(=O)c1cc(N)nc(Cl)n1	63110940	DZPNGOOGJKXYRF-UHFFFAOYSA-N	187.586	0.499	0	50	ACAA	in-vitro
CN(C)C[C@@]1(O)CCCNCC1	67425203	MCETXHXLISGBMJ-SECBINFHSA-N	172.272	0.053	0	50	ACAA	in-vitro
OCc1cccc(-n2nccn2)c1	71257237	PTSULZAYORGIOI-UHFFFAOYSA-N	175.191	0.760	0	50	ACAA	
CCn1nc(C(=O)OC)cc1C	86037041	LLJKTPMHLNHFQR-UHFFFAOYSA-N	168.196	0.998	0	50	ACAA	in-vitro
CC(=O)N[Si](C)(C)C	169743085	LWFWUJCJKPUZLV-UHFFFAOYSA-N	131.251	0.957	0	50	ACAA	in-vitro
COCC(=O)N1CCc2[nH]ccc2C1	170213240	YVJVSMNXICKJCF-UHFFFAOYSA-N	194.234	0.546	0	50	ACAA	
C[C@H]1[C@H](O)C[C@H]2CC[C@H]1N2	257621702	VBTMQFIFKIXYBP-WCTZXXKLSA-N	141.214	0.508	0	50	ACAA	in-vitro
Sc1nnc(C2CNC2)o1	259085791	DDENERGXXCXESC-UHFFFAOYSA-N	157.198	0.045	0	50	ACAA	
C[C@@H]1CN[C@H](C)C[C@H]1C(=O)O	958539500	XASWLGWARDHUEE-FSDSQADBSA-N	157.213	0.705	0	50	ACAA	
O[C@H]1NCCC[C@H]1F	1875308662	QKWNZSUADXSVRP-RFZPGFLSSA-N	119.139	0.026	0	50	ACAA	
N=C(N)c1ccco1	19907	FUVVSNUVSKUJAS-UHFFFAOYSA-N	110.116	0.564	0	50	ACAA	
COc1cc(CCN)ccc1O	119675	DIVQKHQLANKJQO-UHFFFAOYSA-N	167.208	0.902	0	50	ACAA	endogenous,in-man
O=C(O)c1cccc(=O)o1	1667424	AUZCNXBFVCKKHV-UHFFFAOYSA-N	140.094	0.338	0	50	ACAA	in-vitro
C1CC(CCN2CCOCC2)CCN1	1704217	DXSGXEMMBLFIEK-UHFFFAOYSA-N	198.310	0.708	0	50	ACAA	in-vitro
CC[C@H](C)N1C[C@@H](C(N)=O)CC1=O	12404670	LEKCWODOYZKEOP-BQBZGAKWSA-N	184.239	0.119	0	50	ACAA	in-vitro
Cc1nc(Cl)cc(NCCO)n1	14007741	ZGGCITTWLSUFPP-UHFFFAOYSA-N	187.630	0.843	0	50	ACAA	in-vitro
Nc1ccc2c(c1)CNC2	18531833	YTIFSHPDDSIFRO-UHFFFAOYSA-N	134.182	0.872	0	50	ACAA	in-vitro
C[C@H]1CNC[C@@H](C)N1C1CC1	22910960	CXULSVFOEQUSKU-OCAPTIKFSA-N	154.257	0.831	0	50	ACAA	
COC(=O)c1ccccc1NN	26506332	KEKVVUKKFCVZSL-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	in-vitro
Fc1cc[nH]n1	34448031	WNDHCIJGEKNYNF-UHFFFAOYSA-N	86.069	0.549	0	50	ACAA	
COC(=O)c1nn(C)cc1Cl	44199823	HDQHPWAHZHGYHX-UHFFFAOYSA-N	174.587	0.860	0	50	ACAA	
O[C@@H]1CCCCCOC1	45069544	UHAUUUINPRZQSA-SSDOTTSWSA-N	130.187	0.938	0	50	ACAA	
CCOC(=O)[C@@H]1CCCCN1	54009856	SZIKRGHFZTYTIT-ZETCQYMHSA-N	157.213	0.692	0	50	ACAA	in-vitro
CC(C)[C@@H]1CNCCO1	57935226	DNBOOEPFXFVICE-ZETCQYMHSA-N	129.203	0.631	0	50	ACAA	in-vitro
NCc1cc(N)cc(F)c1	79387697	KEIXKVWNQGTZAQ-UHFFFAOYSA-N	140.161	0.867	0	50	ACAA	
CN1CCC[C@@]2(CCNC2)C1	81947135	XYAVBNPTWXQIAA-VIFPVBQESA-N	154.257	0.692	0	50	ACAA	in-vitro
C[C@H]1CCCN[C@@H]1CO	82164407	SHIBACMNDDHGAQ-NKWVEPMBSA-N	129.203	0.367	0	50	ACAA	in-vitro
COC(=O)c1nc(C)cc(N)n1	85446955	QEHIMESZGPABDC-UHFFFAOYSA-N	167.168	0.154	0	50	ACAA	
COc1ccc(CN)cc1C(=O)O	97757489	WQPPJAFLNHFBQI-UHFFFAOYSA-N	181.191	0.852	0	50	ACAA	
O[C@H]1C[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C[C@@H](O)[C@H]4[C@H]13	102931645	SGJHAJIYHXLQSR-OMTJLHSASA-N	180.247	0.630	0	50	ACAA	
O=C1NC=N[C@@H]2SC=C[C@H]12	143764749	HMBHCKZRUIUKPK-INEUFUBQSA-N	154.194	0.347	0	50	ACAA	
O=C(O)C[C@@H]1CCCCC(=O)N1	145166865	MLYVSXUFKSLCGA-LURJTMIESA-N	171.196	0.520	0	50	ACAA	in-vitro
CC[C@@H]1CCOCCN1	147356750	OAFOVZKEWWYTPT-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	
CN(CCN)c1ncc(Cl)cn1	168053840	IHIJQLKKEDRDBA-UHFFFAOYSA-N	186.646	0.525	0	50	ACAA	
O=C1CCC[C@@]12CCNC2=O	211894597	GESBMLLPMMYSGS-MRVPVSSYSA-N	153.181	0.246	0	50	ACAA	
C=Cn1nccc1C=O	219144493	GGXPRXUMAWPMLT-UHFFFAOYSA-N	122.127	0.796	0	50	ACAA	
C[C@@H](CS(N)(=O)=O)C(C)(C)C	259533126	BEZNNDHIMNBMSY-LURJTMIESA-N	179.285	0.957	0	50	ACAA	
CCOC(=O)N1C[C@H]2CC[C@H]1C[C@H]2O	259739393	YLFIXKAWKLWOOB-HRDYMLBCSA-N	199.250	0.988	0	50	ACAA	
CCN(C)C1CC(C(=O)O)C1	260175850	SAMJOIRWNYMYMG-UHFFFAOYSA-N	157.213	0.801	0	50	ACAA	
N=C(N)Nc1ncc(N)s1	514250991	BLJMSZBPWCDYGZ-UHFFFAOYSA-N	157.202	0.031	0	50	ACAA	
C1CN[C@]2(C1)CN1CCC2CC1	1857783178	WVLJAJBTSMMNAY-SNVBAGLBSA-N	166.268	0.834	0	50	ACAA	
COC(=O)[C@@H]1CCCC1=O	388425	PZBBESSUKAHBHD-RXMQYKEDSA-N	142.154	0.529	0	50	ACAA	in-vitro
COC(C)(C)CCO	391183	MFKRHJVUCZRDTF-UHFFFAOYSA-N	118.176	0.794	0	50	ACAA	
O=Cc1ccccc1S(=O)(=O)O	1680426	SHHKMWMIKILKQW-UHFFFAOYSA-N	186.188	0.746	0	50	ACAA	in-vitro
CC(=O)Nc1ccc(N)cn1	2531027	SXGURHSLXPDJBC-UHFFFAOYSA-N	151.169	0.622	0	50	ACAA	in-vitro
O[C@@]1(c2ccccc2)CCNC1	4384402	AFQYBBFSDHKQJV-JTQLQIEISA-N	163.220	0.868	0	50	ACAA	in-vitro
CN(C)c1ccc(N)nc1	19868559	OLYQLAFJZQNFCK-UHFFFAOYSA-N	137.186	0.730	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)c1cccc(F)c1	20247051	JMMKTQJIEJUDPW-QMMMGPOBSA-N	183.182	0.999	0	50	ACAA	in-vitro
c1ncn2c1CCNCC2	24532926	HZQOQEVJEPNUOG-UHFFFAOYSA-N	137.186	0.029	0	50	ACAA	
O=C(O)[C@@H]1NCc2ccccc21	26896685	OFKFBEJYOHXPIA-MRVPVSSYSA-N	163.176	0.916	0	50	ACAA	in-vitro
NCc1ccncc1F	35569964	YPJQSIDUEOBFTE-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	in-vitro
NC(=O)c1ncccc1F	39051371	UJOPCSBFHKAXFB-UHFFFAOYSA-N	140.117	0.320	0	50	ACAA	
COc1nc(C)ncc1N	39053140	XEGDLNODDATISE-UHFFFAOYSA-N	139.158	0.376	0	50	ACAA	in-vitro
NC(=O)[C@@H](Cc1ccccc1)C(=O)O	39236893	IVDCWEPTMADYRJ-MRVPVSSYSA-N	193.202	0.415	0	50	ACAA	
Cn1cc(/C=C/[N+](=O)[O-])cn1	40457345	QVIOAKYACIEATD-NSCUHMNNSA-N	153.141	0.668	0	50	ACAA	in-vitro
COC(=O)C1(C(C)=O)CCC1	86501938	YWCHBIPBDZGWES-UHFFFAOYSA-N	156.181	0.919	0	50	ACAA	
OC1(c2ccccn2)CCNCC1	88240342	BUJRWALNQXWLLK-UHFFFAOYSA-N	178.235	0.653	0	50	ACAA	in-vitro
O=C1[C@H]2CC[C@H]1CNC2	100074097	LKWRGVRWBYLOFM-WDSKDSINSA-N	125.171	0.185	0	50	ACAA	in-vitro
CCCOc1ccnc(CC(=O)O)n1	128547528	GHVGGBJMHBOZHE-UHFFFAOYSA-N	196.206	0.893	0	50	ACAA	
CC(=O)CNCC(C)C	197115532	SJHSVXQMHYTEKW-UHFFFAOYSA-N	129.203	0.821	0	50	ACAA	
CS(=O)(=O)c1cc(C=O)ccn1	213184890	SGFXZZRFKZMUJX-UHFFFAOYSA-N	185.204	0.298	0	50	ACAA	
Cc1nc(N)sc1CCN	5099	LHVRFUVVRXGZPV-UHFFFAOYSA-N	157.242	0.535	0	50	ACAA	in-vitro
C[C@](N)(CO)c1ccccc1	1602057	WAQCLDRCXNFRBI-VIFPVBQESA-N	151.209	0.853	0	50	ACAA	in-vitro
O=c1[nH]c(O)nc2cnccc12	1716583	MNNWQAIAFUMNOS-UHFFFAOYSA-N	163.136	0.024	0	50	ACAA	in-vitro
Cc1cc(C)c(C(N)=O)c(=O)[nH]1	3888501	FVNMEZMALQNFNF-UHFFFAOYSA-N	166.180	0.091	0	50	ACAA	
O[C@H]1CCCNCC1	4202948	JKYGZQCMFANMFM-LURJTMIESA-N	115.176	0.121	0	50	ACAA	in-vitro
NC(=O)CSc1ccc(N)cc1	16957761	GYRKBGAALJLBNX-UHFFFAOYSA-N	182.248	0.846	0	50	ACAA	
Cc1n[nH]c2nccnc12	26042987	QIXKPYPWMQXIGY-UHFFFAOYSA-N	134.142	0.661	0	50	ACAA	in-vitro
O=C1CC[C@@H]2CC=CN12	34103925	WJMJEDRUCJRJDK-LURJTMIESA-N	123.155	0.895	0	50	ACAA	
Nc1ccc2c(c1)N[C@H](CO)CO2	40763433	QULMQWMDJWXOMS-SSDOTTSWSA-N	180.207	0.434	0	50	ACAA	in-vitro
Brc1cccn2nnnc12	74934328	YRCHZEQRBJNCRS-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	in-vitro
CC1(C)NC(=O)[C@@H]2C[C@]21C	100970694	WYNYHWDCLXGEKC-YLWLKBPMSA-N	139.198	0.921	0	50	ACAA	
COC(=O)CC[C@H]1CO1	136252296	XCRNWWBUCYZWRL-YFKPBYRVSA-N	130.143	0.338	0	50	ACAA	
C[C@@H]1CNCC[C@@]1(O)C(F)(F)F	138112082	CIJPNUXVMKKYGX-RITPCOANSA-N	183.173	0.909	0	50	ACAA	
O=C1[C@H]2CC[C@H]1COC2	146354957	YDTXLGSQUMWYOK-WDSKDSINSA-N	126.155	0.612	0	50	ACAA	
CNC1CN(C(C)C)C1	197628129	MVQNWPCNVVIJQW-UHFFFAOYSA-N	128.219	0.298	0	50	ACAA	
COCc1cnc2c(c1)CNC2	238337492	ODKKOEKFPMAMLO-UHFFFAOYSA-N	164.208	0.831	0	50	ACAA	
C=CC(=O)Nc1ccc(OC)nn1	243281348	LARBMGZFJWITDS-UHFFFAOYSA-N	179.179	0.610	0	50	ACAA	
OC[C@]12[C@H]3[C@@H]4C[C@H]5[C@H]([C@H]1[C@H]53)[C@@H]42	247964048	YRPDBVIWODXMKW-PXSXLMSVSA-N	148.205	0.737	0	50	ACAA	
CN1CCC[C@H]1[C@H]1COCCN1	250587535	GWIBYLUSICZUEF-BDAKNGLRSA-N	170.256	0.069	0	50	ACAA	
OCC(CO)C1CCOCC1	258217582	QMHJKMDFKZKBJR-UHFFFAOYSA-N	160.213	0.014	0	50	ACAA	
N[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12	584880007	VCSMEGCTNQNUCY-QQGCVABSSA-N	123.199	0.990	0	50	ACAA	
COCCOc1cccnc1O	1772572481	OVWKCOHREOZLIZ-UHFFFAOYSA-N	169.180	0.812	0	50	ACAA	
C1CC2(CCN1)OC[C@H]1C[C@H]12	1772717908	HZOLGCJWZKLHTP-HTQZYQBOSA-N	153.225	0.775	0	50	ACAA	
CC1(C)CNC(=O)CC(C)(C)N1	243136	PKVUCJZQNJSHIH-UHFFFAOYSA-N	170.256	0.653	0	50	ACAA	
NC(=O)COc1ccc(C(=O)O)cc1	575366	AWIPPDRFNWTGTR-UHFFFAOYSA-N	195.174	0.249	0	50	ACAA	in-vitro
CC1(C)C(=O)NC(=O)C1(C)C	1621026	XGJPUQFWFRCCFO-UHFFFAOYSA-N	155.197	0.695	0	50	ACAA	
CN1[C@H]2COC[C@H]1CC(=O)C2	1709949	KQXCBNBNYPNNLY-RNFRBKRXSA-N	155.197	0.049	0	50	ACAA	
NCc1ncco1	2527133	ZLKZGKDNYHEPFV-UHFFFAOYSA-N	98.105	0.133	0	50	ACAA	in-vitro
Cc1ccnn1[C@H](C)C(=O)O	2549500	CBZGESBWHSGWLK-ZCFIWIBFSA-N	154.169	0.837	0	50	ACAA	in-vitro
CC[C@@H](N)[C@@H]1CCCCNC1=O	3683992	CNVMPJJEJBSDPB-JGVFFNPUSA-N	170.256	0.640	0	50	ACAA	
CCc1ccccc1-[n+]1cc(=O)o[nH]1	6451200	KZLGPHLPOJSTLW-UHFFFAOYSA-O	191.210	0.807	0	50	ACAA	
COC(=O)c1onc(C)c1N	15810045	CSXOORNBNVEFNG-UHFFFAOYSA-N	156.141	0.352	0	50	ACAA	in-vitro
CCC(=O)NC1CCN(CC)CC1	16580146	QXPCUQLACNOZAM-UHFFFAOYSA-N	184.283	0.997	0	50	ACAA	
CCCCCc1n[nH]c(=O)[nH]c1=O	16887347	GZPLKGBFEYEFLF-UHFFFAOYSA-N	183.211	0.191	0	50	ACAA	
O=C(O)c1ccc(OC2CNC2)cc1	19092582	UFMKHHCJVJXUGD-UHFFFAOYSA-N	193.202	0.735	0	50	ACAA	
CCOC(=O)[C@@H]1CCN(C)C1	37758661	DHWKOWPDAGMVOD-SSDOTTSWSA-N	157.213	0.501	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCNCC1	38804049	BCVGGQNBSCMMPV-ZCFIWIBFSA-N	143.186	0.461	0	50	ACAA	in-vitro
CN1Cc2cccc(N)c2C1=O	39081614	JPARDNRMCTVFJO-UHFFFAOYSA-N	162.192	0.854	0	50	ACAA	in-vitro
NCC(=O)c1ccc(F)cc1	53278227	HLYXSMQJWZMANE-UHFFFAOYSA-N	153.156	0.967	0	50	ACAA	in-vitro
COCC1(N)CC1	54404904	KWXIMSDLQSTXBC-UHFFFAOYSA-N	101.149	0.124	0	50	ACAA	
CN(C1CCNCC1)[C@@H]1CCOC1	70072525	HMJZJSFFKWTYGW-SNVBAGLBSA-N	184.283	0.459	0	50	ACAA	
C[C@H]1CO[C@](C)([C@H]2OC[C@@H](C)O2)O1	101367679	FICWTLVEJOMXDX-XGEHTFHBSA-N	188.223	0.899	0	50	ACAA	
CCOc1nccc(C(=O)O)n1	117774478	PLVMYMOPOSRGRA-UHFFFAOYSA-N	168.152	0.574	0	50	ACAA	
O=C1C=C(Br)CCN1	141444264	MPNYEJLHNYBCFM-UHFFFAOYSA-N	176.013	0.785	0	50	ACAA	in-vitro
O=C(O)c1c(F)ccnc1O	147234981	VFDLDMPUBNFICR-UHFFFAOYSA-N	157.100	0.625	0	50	ACAA	
O=C(N1CCCC1)n1ccnn1	198007068	IFXGAMVQLDJRBQ-UHFFFAOYSA-N	166.184	0.342	0	50	ACAA	
O=C1N[C@H]2C[C@H]1[C@@H]1C[C@H]21	212109875	QLLWFAQIJNZQQL-VANKVMQKSA-N	123.155	0.141	0	50	ACAA	
C[C@H]1CNC(=O)CN(C2CC2)C1	238854215	MXEBOZMZFMJXDJ-ZETCQYMHSA-N	168.240	0.217	0	50	ACAA	in-vitro
CCOC(=O)[C@@]1(CN)CCCOC1	261275751	RIQWMYAACFWKGJ-SECBINFHSA-N	187.239	0.305	0	50	ACAA	in-vitro
C[C@@H](O)C12CCC(CC1)N2	723066289	NHQHTRYEYROCDE-JECWYVHBSA-N	141.214	0.652	0	50	ACAA	
Nc1cccc(S(=O)(=O)N2CC2)c1	757186313	HJBGGIIBEWAOBC-UHFFFAOYSA-N	198.247	0.273	0	50	ACAA	
CC(=O)N[C@@H](CC(=O)O)c1ccco1	203437	QAOLEQUBYVTGKF-ZETCQYMHSA-N	197.190	0.932	0	50	ACAA	
Cc1ncc(C=O)c(CO)c1O	896000	GNKXHPULSPWUAK-UHFFFAOYSA-N	167.164	0.400	0	50	ACAA	endogenous,in-man
NCC[C@@H]1CCCCC(=O)N1	2490513	RUQXXUQEDUYQJZ-ZETCQYMHSA-N	156.229	0.394	0	50	ACAA	
N[C@H](CCc1ccc(O)cc1)C(=O)O	2572525	LOOZZTFGSTZNRX-SECBINFHSA-N	195.218	0.737	0	50	ACAA	in-vitro
Cc1c[nH]nc1O	3861216	TYWCCQQJFXUKRN-UHFFFAOYSA-N	98.105	0.424	0	50	ACAA	
NNc1cc(F)nc(F)c1	16159843	YDUYJJIXZAXMIJ-UHFFFAOYSA-N	145.112	0.645	0	50	ACAA	in-vitro
CCOC(=O)C1(F)CCNCC1	42684237	IRHZQIJIMBFMKC-UHFFFAOYSA-N	175.203	0.641	0	50	ACAA	in-vitro
Cn1cnnc1C(F)(F)F	49584896	XEDUWWNYQLJIJX-UHFFFAOYSA-N	151.091	0.834	0	50	ACAA	in-vitro
CC[C@](C)(N)C(=O)OC	54967484	LYSVZYUJIMIKEB-LURJTMIESA-N	131.175	0.287	0	50	ACAA	in-vitro
Oc1nc(C(F)(F)F)no1	70461106	GEOZESGQFAKZTI-UHFFFAOYSA-N	154.047	0.794	0	50	ACAA	
CCOC(=O)c1c(C=O)cnn1C	96024123	HTUHCJQVPJJSLV-UHFFFAOYSA-N	182.179	0.409	0	50	ACAA	in-vitro
OCC12CCCN(CCC1)C2	139306545	QKPOFVXKUKGCEP-UHFFFAOYSA-N	155.241	0.855	0	50	ACAA	
C[C@@H]1C[C@@H](SCCO)C(=O)O1	307357137	WBVYKAYJWNRBJA-PHDIDXHHSA-N	176.237	0.416	0	50	ACAA	
NCC12CC(F)(C1)C2	329780420	XVMMFHNUAVOSKX-UHFFFAOYSA-N	115.151	0.837	0	50	ACAA	
CC(=O)N=c1ccccn1C	334138654	KGKPMQZHOCKKSU-UHFFFAOYSA-N	150.181	0.472	0	50	ACAA	
COC(=O)CC12CC(CN)(C1)C2	396781769	YMSYVEGZXXFXDN-UHFFFAOYSA-N	169.224	0.679	0	50	ACAA	
COC(=O)C[C@]1(CCN)CC1(F)F	1535645626	LUELDSZJOJFQNV-SSDOTTSWSA-N	193.193	0.924	0	50	ACAA	
O=C(C[C@@H]1CC1(F)F)NC1CNC1	1857683622	KNNCPRHFIXRZKF-RXMQYKEDSA-N	190.193	0.120	0	50	ACAA	
CC(C)(CCC(=O)O)C(=O)O	388608	BTUDGPVTCYNYLK-UHFFFAOYSA-N	160.169	0.962	0	50	ACAA	in-vitro
OC[C@H](O)COc1ccccc1	394283	FNQIYTUXOKTMDM-QMMMGPOBSA-N	168.192	0.419	0	50	ACAA	in-vitro
NNc1ccc(Cl)nn1	1225177	FXYQRYGWWZKUFV-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	in-vitro
Cc1oncc1C(=O)O	1318759	VQBXUKGMJCPBMF-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
COc1ccc(OC)c([C@H](O)CN)c1	2001180	VFRCNXKYZVQYLX-SECBINFHSA-N	197.234	0.696	0	50	ACAA	world
CCCC[C@@H](C(=O)O)[C@@H](O)C(=O)O	4764172	MQVBPERQKIUJRM-PHDIDXHHSA-N	190.195	0.323	0	50	ACAA	
CCCCOC(=O)[C@@H]1CCC(=O)N1	4976224	QBBAJUQOYIURHA-ZETCQYMHSA-N	185.223	0.608	0	50	ACAA	biogenic,in-vitro
N#CNC(=N)NCc1ccccc1	5840054	VFDXJSPBOJYHQF-UHFFFAOYSA-N	174.207	0.782	0	50	ACAA	
NC[C@H](O)COc1ccccc1	8466322	JZEHWMUIAKALDN-QMMMGPOBSA-N	167.208	0.385	0	50	ACAA	in-vitro
COc1cc[nH]c(=O)c1	17111115	BZIUQZRSHNDQTH-UHFFFAOYSA-N	125.127	0.384	0	50	ACAA	in-vitro
NCC(=O)Nc1cc(F)ccc1F	19093276	OEDRYZOTPDYMBI-UHFFFAOYSA-N	186.161	0.862	0	50	ACAA	in-vitro
CC(C)NC(=O)C(C)(C)N	19672319	GFFAGXALRYXAJK-UHFFFAOYSA-N	144.218	0.248	0	50	ACAA	in-vitro
OCc1ncsc1CO	91692607	PNPJTRKDLZMFBQ-UHFFFAOYSA-N	145.183	0.128	0	50	ACAA	
O=C(O)c1cccc2c1NC(=O)[C@@H]2O	100125332	RRMXUIUCRKQECQ-SSDOTTSWSA-N	193.158	0.370	0	50	ACAA	
C[Sn](C)(C)O	169743656	OJZNYUDKNVNEMV-UHFFFAOYSA-M	180.823	0.814	0	50	ACAA	
NC(=O)Cc1ccccc1CC(=O)O	225954365	BJUMHARDUWZBFX-UHFFFAOYSA-N	193.202	0.342	0	50	ACAA	
Cc1nn2c(c1N)NCCC2	238537804	IFPQNVUJBNWAGL-UHFFFAOYSA-N	152.201	0.589	0	50	ACAA	
O=C(O)c1nc2[nH]cnc2cc1O	244983882	IUXUUANPGSFANU-UHFFFAOYSA-N	179.135	0.362	0	50	ACAA	
Cc1cnc(N2CCOCC2)nc1	343457	OVQFFEQHZYGUMV-UHFFFAOYSA-N	179.223	0.622	0	50	ACAA	
OCc1cccc(O)c1	388761	OKVJCVWFVRATSG-UHFFFAOYSA-N	124.139	0.885	0	50	ACAA	endogenous,in-man
OC[C@H](O)c1ccccc1	391853	PWMWNFMRSKOCEY-QMMMGPOBSA-N	138.166	0.712	0	50	ACAA	biogenic,in-vitro
COC(=O)Cc1cnc[nH]1	393479	CURCXTFZSFUUQT-UHFFFAOYSA-N	140.142	0.125	0	50	ACAA	in-vitro
NCCOc1ccccn1	1592723	TUVONOFKFDJHBJ-UHFFFAOYSA-N	138.170	0.419	0	50	ACAA	in-vitro
Cc1c[n+]([O-])c2ccccc2[n+]1[O-]	1679307	PZUHHXFIMAEXGO-UHFFFAOYSA-N	176.175	0.415	0	50	ACAA	in-vitro
O=C(O)CC[C@@H](CC(=O)O)C(=O)O	2044203	LOGBRYZYTBQBTB-BYPYZUCNSA-N	190.151	0.027	0	50	ACAA	in-vitro
NC(=O)COc1cccc(C=O)c1	9237520	FRBBODVJAIQVJL-UHFFFAOYSA-N	179.175	0.363	0	50	ACAA	
O=c1cc(O)c(Cl)c[nH]1	13831809	ZPLQIPFOCGIIHV-UHFFFAOYSA-N	145.545	0.734	0	50	ACAA	world
NCc1cscn1	19737028	YFEQTUUFQKDATK-UHFFFAOYSA-N	114.173	0.602	0	50	ACAA	in-vitro
CCN1CCC(=O)[C@@H](C(=O)OC)C1	49585039	LBJQXRUNQYWMST-ZETCQYMHSA-N	185.223	0.070	0	50	ACAA	
NC(=O)[C@@H]1CNc2ccccc21	68587227	OKFWHWKMNFIVRU-SSDOTTSWSA-N	162.192	0.681	0	50	ACAA	
CC1(C2CCNCC2)OCCO1	74941758	DHSXJWZLDRBDCM-UHFFFAOYSA-N	171.240	0.749	0	50	ACAA	in-vitro
COC(=O)c1cccc2[nH]c(=O)[nH]c12	89195054	BULWXRHKQXZHJY-UHFFFAOYSA-N	192.174	0.643	0	50	ACAA	in-vitro
CC(C)C(=O)[C@@H]1CCC(=O)N1	113801655	RFVFIDVLYBMKMD-LURJTMIESA-N	155.197	0.490	0	50	ACAA	
CC(=O)c1cnn2c1OCCC2	115524186	AIFVZQVTWAUDGH-UHFFFAOYSA-N	166.180	0.868	0	50	ACAA	
COC(=O)c1cncnc1OC	196415873	FJEOITPIPJMBNN-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	
CN(CCO)[C@@H]1CCNC1(C)C	205361697	VEKXBZLLYLQTPO-MRVPVSSYSA-N	172.272	0.051	0	50	ACAA	
COC(=O)C12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@H]53	216357496	VZNFAXUDGDVVBT-LMWLXBHTSA-N	176.215	0.917	0	50	ACAA	
COC(=O)c1ccc(O)cc1C=O	238395722	DJJFRPQSYDJWQP-UHFFFAOYSA-N	180.159	0.991	0	50	ACAA	
O=C1O[C@@H](O)c2ccc(F)cc21	238695075	PZIAMZVABBTWEZ-SSDOTTSWSA-N	168.123	0.987	0	50	ACAA	
N[C@@H]1[C@H](O)C[C@H]2CCCC[C@@H]12	247691913	WLWLJSCPMJUGAL-BGZDPUMWSA-N	155.241	0.885	0	50	ACAA	
COC(=O)c1cc2nn[nH]c2cc1F	306508150	AEGCHEXILKJRKS-UHFFFAOYSA-N	195.153	0.884	0	50	ACAA	
NC(=O)COc1ccccc1	123519	AOPRXJXHLWYPQR-UHFFFAOYSA-N	151.165	0.551	0	50	ACAA	in-vitro
CN(N)c1ccccc1	388434	MWOODERJGVWYJE-UHFFFAOYSA-N	122.171	0.997	0	50	ACAA	
OCC(CO)c1ccccc1	404223	BPBDZXFJDMJLIB-UHFFFAOYSA-N	152.193	0.755	0	50	ACAA	
CN1CCC(CO)CC1	1705504	KJZLJGZZDNGGCA-UHFFFAOYSA-N	129.203	0.321	0	50	ACAA	in-vitro
CCCCNC(=O)NCC(=O)O	2516788	KGWHMDCQVDMTNZ-UHFFFAOYSA-N	174.200	0.170	0	50	ACAA	
CCn1nc(C)c(CC(N)=O)c1C	8733276	PKSUAUHVBHEONY-UHFFFAOYSA-N	181.239	0.548	0	50	ACAA	
O=C(O)C(=O)CC(=O)c1ccccc1	12375863	JGKFWCXVYCDKDU-UHFFFAOYSA-N	192.170	0.913	0	50	ACAA	in-vitro
CC(=O)N1CCC[C@H](CN)C1	12379398	UWOMLUIOZZSCPN-MRVPVSSYSA-N	156.229	0.204	0	50	ACAA	in-vitro
NCCc1ccccc1C(=O)O	16696914	OZCUCQLHGQMOAV-UHFFFAOYSA-N	165.192	0.886	0	50	ACAA	in-vitro
CC(C)(O)[C@@H]1CCCNC1	19090891	GWVNRACDDXBNBZ-SSDOTTSWSA-N	143.230	0.757	0	50	ACAA	in-vitro
CNCCC1(O)CCCC1	19091123	ULWCQTYWQPOPFV-UHFFFAOYSA-N	143.230	0.901	0	50	ACAA	in-vitro
Cc1ncn(C)c1C=O	20443711	FPIUOFIMKXDZHM-UHFFFAOYSA-N	124.143	0.541	0	50	ACAA	
CC(C)OC1CNC1	42770160	QQOPXZDLCMWTIO-UHFFFAOYSA-N	115.176	0.383	0	50	ACAA	in-vitro
O=C[C]1[CH][CH][CH][CH]1	100057076	RILNSTIHTFDVJR-UHFFFAOYSA-N	93.105	0.591	0	50	ACAA	
CC1(C)CC[C@H](O)[C@H]2O[C@@H]21	101008636	WOBAWRKJLJNWCM-XVMARJQXSA-N	142.198	0.935	0	50	ACAA	
O=C(O)C[C@H]1CCCCC(=O)N1	145167066	MLYVSXUFKSLCGA-ZCFIWIBFSA-N	171.196	0.520	0	50	ACAA	in-vitro
O[C@@H]1CCN(c2cnc(Cl)cn2)C1	238712756	CEOBPGRGKBCKFB-ZCFIWIBFSA-N	199.641	0.701	0	50	ACAA	
C[C@@H]1CC2(CNC2)CO1	723248574	QKPZIELOYYIHRL-ZCFIWIBFSA-N	127.187	0.385	0	50	ACAA	
C=CC(=O)N[C@H]1CCN(C(=O)CC)C1	848979573	RPHUDLWYKPEADT-QMMMGPOBSA-N	196.250	0.300	0	50	ACAA	
NC[C@H]1C[C@@H](n2cccn2)C1	1875274210	TUAZXHYKCYWEHD-OCAPTIKFSA-N	151.213	0.793	0	50	ACAA	
On1nnc2ccccc21	58261	ASOKPJOREAFHNY-UHFFFAOYSA-N	135.126	0.669	0	50	ACAA	in-vitro
N[C@H](C(=O)O)c1ccccc1F	388689	CGNMJIBUVDGMIY-ZETCQYMHSA-N	169.155	0.910	0	50	ACAA	biogenic,in-vivo
CC1=C[C@@H](C)S(=O)(=O)C1	394804	GVVBJZATNQKABB-ZCFIWIBFSA-N	146.211	0.750	0	50	ACAA	
CO[C@@H](C)CCO	404440	JSGVZVOGOQILFM-YFKPBYRVSA-N	104.149	0.404	0	50	ACAA	
NC(=O)COc1cccc(C(=O)O)c1	571352	IEVCYNDPZXZQBM-UHFFFAOYSA-N	195.174	0.249	0	50	ACAA	in-vitro
Nc1cc(Cl)nc(N)n1	967399	QJIUMVUZDYPQRT-UHFFFAOYSA-N	144.565	0.294	0	50	ACAA	in-vitro
Cn1ncc(C(=O)O)c1Cl	2576637	SDYOVMHXYNKROV-UHFFFAOYSA-N	160.560	0.772	0	50	ACAA	in-vitro
N[C@H](CCC(F)(F)F)C(=O)O	4301125	KTZZIDWVKLDWBF-GSVOUGTGSA-N	171.118	0.741	0	50	ACAA	in-vitro
N=C(N)n1nnc2ccccc21	5520086	PYLUJEDSEQRWTK-UHFFFAOYSA-N	161.168	0.173	0	50	ACAA	in-vitro
O=C([C@@H]1CCCN1)N1CCCCC1	11754369	VTWSMIPLWRXVEQ-VIFPVBQESA-N	182.267	0.751	0	50	ACAA	in-vitro
Cc1cnc(CCN)s1	11848936	OHKVIMXWAPLQHP-UHFFFAOYSA-N	142.227	0.953	0	50	ACAA	in-vitro
CC(C)NC(=O)[C@@H](N)C(C)C	11958249	CIIJAGYKJKFWLK-ZETCQYMHSA-N	158.245	0.494	0	50	ACAA	in-vitro
NCC(=O)c1cccc(F)c1	16159246	ZAUWKVYEFLGNAY-UHFFFAOYSA-N	153.156	0.967	0	50	ACAA	in-vitro
NNCc1ccsc1	19399364	SZKUUAAXWSYRBF-UHFFFAOYSA-N	128.200	0.711	0	50	ACAA	in-vitro
NC(=S)c1ccc(N)nc1	19434653	LCKBJNNMWMUYAB-UHFFFAOYSA-N	153.210	0.298	0	50	ACAA	in-vitro
NCc1cccnc1O	22016788	QHRUXDXIVIYFJJ-UHFFFAOYSA-N	124.143	0.246	0	50	ACAA	in-vitro
NC(=O)c1nccs1	22113384	QWEWLLNSJDTOKH-UHFFFAOYSA-N	128.156	0.242	0	50	ACAA	in-vitro
Nc1cnn(-c2ncccn2)c1	35731052	YQMXNLJSYFTVOF-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	in-vitro
COC(=O)c1cc(O)c(F)cc1N	50035187	FSUONMUAAVMIJC-UHFFFAOYSA-N	185.154	0.900	0	50	ACAA	in-vitro
Cc1cc(O)n2nnnc2c1	67630539	SCHJCXIWSAAKTK-UHFFFAOYSA-N	150.141	0.138	0	50	ACAA	
OC[C@H]1[C@H]2C=C[C@@H]([C@H]3C=C[C@H]32)[C@H]1CO	104043507	BBCVWBYIGLSLER-ROUNHJLISA-N	192.258	0.821	0	50	ACAA	
O=Cc1cc2c(nn1)OCCS2	114155001	LIFFMBSRKRXMOY-UHFFFAOYSA-N	182.204	0.774	0	50	ACAA	
Cn1cnc([C@H]2CNC(=O)C2)c1	238521272	TUVQEGJDHDOGCJ-ZCFIWIBFSA-N	165.196	0.024	0	50	ACAA	
CN[C@H]1CC[C@H](CO)CC1	263623790	KSQLUMZKNADAFH-ZKCHVHJHSA-N	143.230	0.757	0	50	ACAA	
CC(=O)Nc1cc(C)nn1C	165819	SOEINDPDOWSEPB-UHFFFAOYSA-N	153.185	0.687	0	50	ACAA	in-vitro
O=C1CCC2(CCC(=O)O2)O1	388638	VTQYOGUFKHVWOO-UHFFFAOYSA-N	156.137	0.357	0	50	ACAA	in-vitro
NCCCCC(=O)O	1532654	JJMDCOVWQOJGCB-UHFFFAOYSA-N	117.148	0.200	0	50	ACAA	endogenous,in-man
Cc1ccc(-c2nn[nH]n2)n1C	2537741	VDLJXFSNUCPGED-UHFFFAOYSA-N	163.184	0.514	0	50	ACAA	in-vitro
Cc1onc(C(=O)O)c1C	2552488	KLPASEZGNSBTBD-UHFFFAOYSA-N	141.126	0.990	0	50	ACAA	in-vitro
NCc1ccc(C[C@H](N)C(=O)O)cc1	2572706	GNVNKFUEUXUWDV-VIFPVBQESA-N	194.234	0.100	0	50	ACAA	in-vitro
O=C1CC2(CCCCC2)C(=O)N1	4218295	BBZBYWMNNPPFKA-UHFFFAOYSA-N	167.208	0.983	0	50	ACAA	in-vitro
C[C@H]1C[C@@H](O)CCN1	4593892	DSVHVLZINDRYQA-WDSKDSINSA-N	115.176	0.119	0	50	ACAA	in-vitro
NCCC[C@H](N)c1ccccn1	6732095	JPEKECSPVXJPOL-QMMMGPOBSA-N	165.240	0.820	0	50	ACAA	
C[C@](N)(C(=O)O)c1ccccc1	8462000	HTCSFFGLRQDZDE-SECBINFHSA-N	165.192	0.945	0	50	ACAA	biogenic,in-vivo
Cc1ccn(C[C@H](C)CN)n1	12357755	YQODDCBFIKJEFD-SSDOTTSWSA-N	153.229	0.786	0	50	ACAA	
CN(CCO)Cc1cccc(N)c1	19093282	DGYKFZLLFICWRR-UHFFFAOYSA-N	180.251	0.693	0	50	ACAA	
C[C@@H](N)CNC(=O)OC(C)(C)C	35287405	UYNSYFDLTSSUNI-ZCFIWIBFSA-N	174.244	0.858	0	50	ACAA	in-vitro
O=C(O)COC[C@H]1CCOC1	44390496	GIZAGQSWSQRRPR-LURJTMIESA-N	160.169	0.124	0	50	ACAA	in-vitro
C[C@H](SCCC(=O)O)C(=O)O	49854417	SIHCENGFXNSHNG-BYPYZUCNSA-N	178.209	0.667	0	50	ACAA	
COc1ncc(F)cc1N	82046593	DXTSVOMMBXIDKL-UHFFFAOYSA-N	142.133	0.812	0	50	ACAA	
OCc1cnc2ccc(Cl)nn12	90728309	VZFRNQCOHYEZFL-UHFFFAOYSA-N	183.598	0.875	0	50	ACAA	
c1cn([C@@H]2CCNC2)cn1	91241681	WHQNOBWFVDSYOK-SSDOTTSWSA-N	137.186	0.418	0	50	ACAA	
COC(=O)/C=C1/CCCN1C	100099450	GROLDPDJZCHIQN-SREVYHEPSA-N	155.197	0.769	0	50	ACAA	in-vitro
C1NC[C@H]2COC[C@H]1C2	100646428	DTGDMYHJFTVULL-BQBZGAKWSA-N	127.187	0.242	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)[C@H]1COC[C@H]1O	115704498	KSFWORQWMLHPPN-NKWVEPMBSA-N	188.223	0.335	0	50	ACAA	
NC(=O)[C@@H]1CCC[C@@H](C(=O)O)CC1	140493656	QQJCSDFSEAHBBV-RNFRBKRXSA-N	185.223	0.753	0	50	ACAA	
COC(=O)Cc1ccc(N)c(OC)c1	198928942	LEZWWQSOZVUMOK-UHFFFAOYSA-N	195.218	0.993	0	50	ACAA	
CC1(C)CCCN[C@@H]1C(N)=O	232846047	ISHKACXPZYUODD-ZCFIWIBFSA-N	156.229	0.250	0	50	ACAA	
COC(=O)c1ccnc(C=O)n1	238323206	PNDHGYFQHOLPMG-UHFFFAOYSA-N	166.136	0.076	0	50	ACAA	
NCc1cnn2c1OCC1(CC1)C2	606242789	MNNXDAZIOHKFQJ-UHFFFAOYSA-N	179.223	0.514	0	50	ACAA	
C[C@@H]1CC[C@H](N2CCNCC2)CN1	669381968	CBFCVIAPGYQCSY-ZJUUUORDSA-N	183.299	0.032	0	50	ACAA	
CC(C)(O)[C@H](N)c1ccns1	958528731	SYSUMHUSLBLCJJ-ZCFIWIBFSA-N	172.253	0.914	0	50	ACAA	
COC(=O)c1ccc([C@](C)(N)CO)o1	1535680116	SUHFHQYFOVJMEH-SECBINFHSA-N	199.206	0.232	0	50	ACAA	
O=C(O)[C@H]1CCNC12CC2	1772718136	RYONJUSLOZSKOV-RXMQYKEDSA-N	141.170	0.213	0	50	ACAA	
C1Cn2c(nnc2C2CC2)CO1	1776002281	QEEFLNHBJYRZFJ-UHFFFAOYSA-N	165.196	0.686	0	50	ACAA	
N[C@H]1C[C@@H]2C[C@H](C1)CS(=O)(=O)C2	1857783441	PAAMHKDQHQOPDT-RNLVFQAGSA-N	189.280	0.158	0	50	ACAA	
CCOC(=O)c1cnn(C)c1N	79732	MEUSJJFWVKBUFP-UHFFFAOYSA-N	169.184	0.179	0	50	ACAA	
COCCOC	1690289	XTHFKEDIFFGKHM-UHFFFAOYSA-N	90.122	0.279	0	50	ACAA	in-vivo
C/C=C/CO[C@@H]1CCS(=O)(=O)C1	1764147	WGALLOIQPHFXKY-UFUPEUMYSA-N	190.264	0.766	0	50	ACAA	
Cc1ccn(CC(=O)O)n1	2549361	JZWDFOAFMVOQKR-UHFFFAOYSA-N	140.142	0.276	0	50	ACAA	in-vitro
CC(=O)c1cc(C(=O)O)n[nH]1	2559665	HFBWRCZRDIVAMQ-UHFFFAOYSA-N	154.125	0.311	0	50	ACAA	in-vitro
OCCc1ccc2c(c1)OCO2	2567211	JADSGOFBFPTCHG-UHFFFAOYSA-N	166.176	0.950	0	50	ACAA	in-vitro
O=C(O)C[C@H]1C[C@@H]1CC(=O)O	5224798	JSRDBEGXQDOKHA-RFZPGFLSSA-N	158.153	0.572	0	50	ACAA	
CC(C)CN1CC[C@@H](CN)C1	11891207	SMPLBVCPNOWSNS-VIFPVBQESA-N	156.273	0.923	0	50	ACAA	in-vitro
CC1=C(C(=O)O)SC2=NCCN21	19735627	IEYPBYSAOSPLTP-UHFFFAOYSA-N	184.220	0.721	0	50	ACAA	in-vitro
CN(C)C(=O)c1cccc(CN)c1	20282784	WONKHTATCMFVOA-UHFFFAOYSA-N	178.235	0.847	0	50	ACAA	in-vitro
CCn1nc(C)c(N)c1C(=O)OC	26470950	NKACTNNLKYBGGW-UHFFFAOYSA-N	183.211	0.580	0	50	ACAA	in-vitro
O=C1CC[C@H](O)C1	34478399	GULNLSGTYCQLLM-BYPYZUCNSA-N	100.117	0.100	0	50	ACAA	in-vitro
Cc1c(N)cc[n+]([O-])c1C	39051295	KIQUPIUQNMBWIU-UHFFFAOYSA-N	138.170	0.519	0	50	ACAA	
Cc1cnc(N)o1	39237104	DYYFCNDEROYKKJ-UHFFFAOYSA-N	98.105	0.565	0	50	ACAA	in-vitro
C[C@H]1CC(=O)C[C@H](C)N1	40539471	LVYOYMNCAWSORG-WDSKDSINSA-N	127.187	0.716	0	50	ACAA	in-vitro
C[C@H]1CO[C@@](C)([C@H]2OC[C@@H](C)O2)O1	71773879	FICWTLVEJOMXDX-RYPBNFRJSA-N	188.223	0.899	0	50	ACAA	
CC(C)(C)n1cc(C(=O)O)nn1	79065572	MNFXHDKCPWMRCJ-UHFFFAOYSA-N	169.184	0.731	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@H](F)C1	114978059	LQXHCYIDZUPZNK-ZXZARUISSA-N	118.107	0.819	0	50	ACAA	
CC1(C)C=CCN1	116215440	HWWZYEZNWPXENN-UHFFFAOYSA-N	97.161	0.924	0	50	ACAA	
COC(=O)c1nnc([C@@H](C)N)s1	257818378	DYBRRFCONUNTSH-GSVOUGTGSA-N	187.224	0.344	0	50	ACAA	
O[C@@]1(C(F)(F)F)CCNC[C@@H]1F	261507626	KJZOLOJJHHQFKF-WHFBIAKZSA-N	187.136	0.611	0	50	ACAA	
CC(C)(CF)NC(=O)C1CC(=O)C1	306528096	ZNXAEJIWAVEDLB-UHFFFAOYSA-N	187.214	0.830	0	50	ACAA	
O=S1(=O)[C@H]2CC[C@H]1CC(O)C2	585139487	AIEKOKPSHFJRBA-BQBZGAKWSA-N	176.237	0.087	0	50	ACAA	
CC(C)C[C@@H](N)[C@]1(O)CCOC1	958528550	QKHPZDOOURNZPT-BDAKNGLRSA-N	173.256	0.511	0	50	ACAA	
CCOC(=O)c1c[nH]nc1S	1775955741	XDMLUSNSDZIDLF-UHFFFAOYSA-N	172.209	0.875	0	50	ACAA	
O=C1NCCc2ncccc21	6003	GYQAXMJLFPXZAU-UHFFFAOYSA-N	148.165	0.368	0	50	ACAA	in-vitro
O=Cc1ccc(O)cc1O	154704	IUNJCFABHJZSKB-UHFFFAOYSA-N	138.122	0.910	0	50	ACAA	biogenic,in-vitro
CNC(=O)[C@@H](CC(C)C)NC(C)=O	399563	GFQFFCFJVLJXRY-MRVPVSSYSA-N	186.255	0.283	0	50	ACAA	
Cc1c(C)[n+]([O-])c(C)n1O	405057	NEZFAHNOVRRNHD-UHFFFAOYSA-N	142.158	0.284	0	50	ACAA	
c1cn2cncc2cn1	1601710	MIFJMFOVENWQDP-UHFFFAOYSA-N	119.127	0.729	0	50	ACAA	
Cc1ccncc1S(=O)(=O)O	1843130	YQNKGAZLNOIECR-UHFFFAOYSA-N	173.193	0.637	0	50	ACAA	
NCc1cccc(C[C@H](N)C(=O)O)c1	4241976	YBVDQQQEPCEKPR-VIFPVBQESA-N	194.234	0.100	0	50	ACAA	
O=C(O)[C@H]1CN2CCC1CC2	4860274	PUIHXLMMFNAYNW-ZETCQYMHSA-N	155.197	0.413	0	50	ACAA	in-vitro
CC1(C)CN(N=O)C(=O)O1	5064932	IHNOAELAGIWULK-UHFFFAOYSA-N	144.130	0.899	0	50	ACAA	in-vitro
O=C1Nc2ccc(C(=O)O)cc2C1=O	6251626	SNPPWTIGLNZFRF-UHFFFAOYSA-N	191.142	0.520	0	50	ACAA	in-vitro
NC(=S)C1CC1	12394934	IIPJWNFOLPDTEQ-UHFFFAOYSA-N	101.174	0.683	0	50	ACAA	in-vitro
COCCOc1ccc(C(N)=O)cc1	14657895	VTOWGJUVBRXXAR-UHFFFAOYSA-N	195.218	0.811	0	50	ACAA	
CCOC(=O)c1ccncc1O	14983005	XIBQCRQYVCFUFO-UHFFFAOYSA-N	167.164	0.964	0	50	ACAA	in-vitro
NCc1noc([C@@H]2CCCO2)n1	21953105	VURLXSWIIQBSAS-YFKPBYRVSA-N	169.184	0.380	0	50	ACAA	in-vitro
O=C1Cc2c(CCO)cccc2N1	22000127	QRTHVOUKWCEPKJ-UHFFFAOYSA-N	177.203	0.716	0	50	ACAA	in-vitro
C1CCN2CCNC[C@@H]2C1	22467690	ONHPOXROAPYCGT-QMMMGPOBSA-N	140.230	0.444	0	50	ACAA	in-vitro
CCN1CCCC[C@@H]1CO	42383679	QDCVURQLJNIQBY-MRVPVSSYSA-N	143.230	0.853	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(O)cn1	47202882	GYPZHDRIHBGYPZ-UHFFFAOYSA-N	167.164	0.964	0	50	ACAA	in-vitro
CC[C@@]1(CO)CCCN1	49584996	MUDJTIDXZWKQJP-ZETCQYMHSA-N	129.203	0.511	0	50	ACAA	in-vitro
C[C@@H]1Oc2ccccc2[C@@H](O)[C@@H]1O	71773653	WTTBBAMWFRKZIR-WQGWLQIFSA-N	180.203	0.862	0	50	ACAA	
Cn1c(C(=O)O)cc2cncnc21	75524601	GXCQEXDWMSJOIJ-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	
COC(=O)[C@H]1CS[C@@H](C(C)C)N1	95221315	HFAMQEIRUQNGKY-RQJHMYQMSA-N	189.280	0.847	0	50	ACAA	
O=C1Cc2cccc(C(=O)O)c2O1	140048407	WKYVTINVBCHWSR-UHFFFAOYSA-N	178.143	0.846	0	50	ACAA	in-vitro
O=C1CC[C@@]2(CCNC2=O)C1	145736960	MNQURZMLONVAHN-MRVPVSSYSA-N	153.181	0.246	0	50	ACAA	
COC(=O)Cc1cccc(OC)n1	217648625	RSAZQXGQPHMNFK-UHFFFAOYSA-N	181.191	0.806	0	50	ACAA	
CN1CCC[C@@H]1[C@H]1COCCN1	250587538	GWIBYLUSICZUEF-RKDXNWHRSA-N	170.256	0.069	0	50	ACAA	
O=C(O)[C@@H]1CNCCC12CCC2	1554713292	XCDVWEBCBQJRKC-ZETCQYMHSA-N	169.224	0.851	0	50	ACAA	
Cc1nc[nH]c1-c1nccn1CCO	2356139788	YEUJUPIAUONIOU-UHFFFAOYSA-N	192.222	0.574	0	50	ACAA	
COc1cc([C@H](O)CN)ccc1O	56655	YNYAYWLBAHXHLL-MRVPVSSYSA-N	183.207	0.393	0	50	ACAA	endogenous,in-man
COc1ccccc1NN	78213	FGODPVCKFLEVFG-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	in-vitro
CC(=O)O[C@H]1CN2CCC1CC2	1089661	WRJPSSPFHGNBMG-VIFPVBQESA-N	169.224	0.644	0	50	ACAA	world
S=C(S)N1CCOCC1	1673015	NRMQMTQTYONMFY-UHFFFAOYSA-N	163.267	0.533	0	50	ACAA	in-vitro
NN(CC(=O)O)c1ccccc1	1706608	AWPUZQSFPGSJPM-UHFFFAOYSA-N	166.180	0.451	0	50	ACAA	
Cc1ccccc1NC(=N)NC(=N)N	3875632	SQZCAOHYQSOZCE-UHFFFAOYSA-N	191.238	0.825	0	50	ACAA	in-vitro
CN1CCC(=CC(=O)O)CC1	4384364	FSANUZUEUHEXEH-UHFFFAOYSA-N	155.197	0.723	0	50	ACAA	in-vitro
CC[C@H](O)C[C@@H](C)O	5923041	TXGJTWACJNYNOJ-RITPCOANSA-N	118.176	0.528	0	50	ACAA	
O=Cc1cnn2cccnc12	6678568	YEYYVEJZJDFREI-UHFFFAOYSA-N	147.137	0.542	0	50	ACAA	in-vitro
CC[C@H]1CNCCO1	12769426	RGNFMQJLAOONTP-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
NCCn1nnc2ccccc21	15635434	QDGNXLMOTQABAF-UHFFFAOYSA-N	162.196	0.390	0	50	ACAA	
O=C(O)[C@H]1CCC(=O)N(C2CC2)C1	20441176	IQUJUFPCYCACCS-LURJTMIESA-N	183.207	0.472	0	50	ACAA	
C1C[C@@H]2CNC[C@H]1O2	20446323	POOPWPIOIMBTOH-OLQVQODUSA-N	113.160	0.137	0	50	ACAA	
C[C@H]1C[C@@H](O)CCO1	34179220	ZHPKAPJNEIKPGV-WDSKDSINSA-N	116.160	0.546	0	50	ACAA	in-vitro
Cc1ccnc(O)c1C(=O)O	35567240	XTLDPQQUIMHNNC-UHFFFAOYSA-N	153.137	0.794	0	50	ACAA	in-vitro
OCC[C@@H]1CCOC1	38281938	SVNHEBUGYPWWOF-ZCFIWIBFSA-N	116.160	0.405	0	50	ACAA	in-vitro
CCOC(=O)/C=C1/CCCNC1	42784346	YTYRQDPJLVARKM-VURMDHGXSA-N	169.224	0.859	0	50	ACAA	in-vitro
OCc1ccc2c(c1)CCNC2	91305719	KFEYVOHYKYDBSK-UHFFFAOYSA-N	163.220	0.825	0	50	ACAA	in-vitro
CCOC(=O)[C@]12C[C@@H]1C(C)(C)OC2=O	101617394	XVIFTIQOLKZNCR-LDWIPMOCSA-N	198.218	0.891	0	50	ACAA	
Nc1cccc(CC(=O)O)c1N	115002781	FIYNNIMRGIRYEO-UHFFFAOYSA-N	166.180	0.478	0	50	ACAA	in-vitro
C[C@@]1(Br)CC(=O)NC1=O	149964088	MQZHFIWYQMVPOB-RXMQYKEDSA-N	192.012	0.187	0	50	ACAA	in-vitro
C[Si](C)(C)C[C@H](O)CO	170157212	GNKKKKDUZKUFPJ-ZCFIWIBFSA-N	148.278	0.678	0	50	ACAA	
C1CC(C2=NOCC2)CCN1	197396003	ACQGFRXVODLUAE-UHFFFAOYSA-N	154.213	0.762	0	50	ACAA	
CC(=O)C[C@@H]1CCCC(=O)N1	221195500	DGANTWQYJYPOKY-ZETCQYMHSA-N	155.197	0.634	0	50	ACAA	
COC(=O)[C@@H]1CCN[C@@H]2CCC[C@H]21	250363610	HLGACRQFAUCKFM-DJLDLDEBSA-N	183.251	0.938	0	50	ACAA	
Cn1ccnc1[C@@H]1C[C@H](N)CCO1	299805190	BZFBHNLGVKEULM-SFYZADRCSA-N	181.239	0.599	0	50	ACAA	
CCC[C@@H](N)[C@]1(O)CCCOC1	958528462	SXJFKIZLDVXLST-BDAKNGLRSA-N	173.256	0.655	0	50	ACAA	
C=CC(=O)NC[C@H]1C[C@H]1C(=O)OC	1262556415	MPBCLLDFEOIZPG-RNFRBKRXSA-N	183.207	0.098	0	50	ACAA	
COC(=O)NC(=O)[C@@H]1CCCCC1=O	406282	LGAICSILCWKQRI-ZCFIWIBFSA-N	199.206	0.628	0	50	ACAA	
O=C(O)c1cccnc1F	1682742	LLLVHTWJGWNRBD-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
c1cn2cnnc2cn1	1695126	NVSPJDGXKBDYIZ-UHFFFAOYSA-N	120.115	0.124	0	50	ACAA	in-vitro
CCN[C@@H](CC)CO	6411921	BMTAVLCPOPFWKR-LURJTMIESA-N	117.192	0.367	0	50	ACAA	in-vitro
CCOC(=O)CC(=O)[C@@H]1CCOC1	8700377	ZBXPERMBEFSQSO-SSDOTTSWSA-N	186.207	0.545	0	50	ACAA	in-vitro
CC[C@H](C)NC(=O)C1CCNCC1	15416815	DYFRVVYYUVJLHC-QMMMGPOBSA-N	184.283	0.901	0	50	ACAA	
O=C(c1ccco1)N1CCCNCC1	19088623	SDTBJQANMVJMSP-UHFFFAOYSA-N	194.234	0.715	0	50	ACAA	in-vitro
CC(C)(CN)N1CCOCC1	19702166	GFIBMQGRHYGHAP-UHFFFAOYSA-N	158.245	0.056	0	50	ACAA	in-vitro
Cc1scnc1CO	21987325	SELIBVBRTKHGSC-UHFFFAOYSA-N	129.184	0.944	0	50	ACAA	in-vitro
CN1CCOC1(C)C	31658710	GRCYEAFJPWXUQL-UHFFFAOYSA-N	115.176	0.685	0	50	ACAA	
NC(=O)c1ccc(CC(=O)O)cc1	34242879	ZGWAEKSJTSFZSS-UHFFFAOYSA-N	179.175	0.413	0	50	ACAA	in-vitro
COc1cncc(C(=O)N(C)OC)c1	35270310	WUSBOFJJDWHGCK-UHFFFAOYSA-N	196.206	0.724	0	50	ACAA	in-vitro
O=C1c2ccccc2[C@H]2CNCCN12	36270500	MHUTWQRLKOUUFX-SNVBAGLBSA-N	188.230	0.787	0	50	ACAA	in-vitro
CCOc1ccc(CO)cn1	39115940	RZHCDCQSVAOBRM-UHFFFAOYSA-N	153.181	0.973	0	50	ACAA	
CCc1cc2c(=O)[nH]c(=O)[nH]c2s1	41583492	POPVVTFLBAWPMC-UHFFFAOYSA-N	196.231	0.840	0	50	ACAA	in-vitro
Nc1ncnc(NC2CCCC2)n1	49474004	VARWNIIOSSJLIW-UHFFFAOYSA-N	179.227	0.808	0	50	ACAA	
O=C(O)c1cc(F)c[nH]1	95740519	PTARRKAHMJKQLQ-UHFFFAOYSA-N	129.090	0.852	0	50	ACAA	in-vitro
CN1[C@H]2CC[C@H]1CC(O)C2	100002613	CYHOMWAPJJPNMW-BQBZGAKWSA-N	141.214	0.604	0	50	ACAA	biogenic,in-vitro
CCOC(=O)C(C)=C1COC1	216031355	VSHJKTMCWDSHFH-UHFFFAOYSA-N	156.181	0.896	0	50	ACAA	
N[C@H]1COC[C@H]1OCc1ccccc1	306604897	FLOAQOCISFKVAN-WDEREUQCSA-N	193.246	0.929	0	50	ACAA	
CC(=O)N1Cc2c[nH]nc2[C@H](C)C1	913598824	NUMCKOJHOJZVAF-ZCFIWIBFSA-N	179.223	0.875	0	50	ACAA	
CC[C@H](N)[C@]1(O)CCCOC1	958527529	BRWJNEAYMPTWRM-YUMQZZPRSA-N	159.229	0.265	0	50	ACAA	
OCCn1ccnc1-c1cnsc1	1875248699	IKXQJDHWDSLTDI-UHFFFAOYSA-N	195.247	0.999	0	50	ACAA	
N=C(N)c1ccc(N)cc1	156390	WPANETAWYGDRLL-UHFFFAOYSA-N	135.170	0.553	0	50	ACAA	in-vitro
CS(=O)(=O)n1cnc2ccccc21	291976	XWGLWTLUQQRMOS-UHFFFAOYSA-N	196.231	0.844	0	50	ACAA	
OCCn1nc2ccccc2n1	332072	OKLYJLYNSWYFRS-UHFFFAOYSA-N	163.180	0.424	0	50	ACAA	
Cc1cc(C(=O)O)on1	389129	HXIYCKAAQPHZBM-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
CC[C@H](C)[C@H](NC(N)=O)C(=O)O	405336	AXURSAQTBIXUTE-WHFBIAKZSA-N	174.200	0.154	0	50	ACAA	endogenous,in-vitro
Nc1ccc(C(=O)O)c(N)c1	1721748	LDQMZKBIBRAZEA-UHFFFAOYSA-N	152.153	0.549	0	50	ACAA	in-vitro
CCOC(=O)C(=O)N1CCCCC1	2149356	ASBDXHCMVYVJQQ-UHFFFAOYSA-N	185.223	0.562	0	50	ACAA	in-vivo
COC(=O)c1ccc(O)cn1	2545044	YYAYXDDHGPXWTA-UHFFFAOYSA-N	153.137	0.574	0	50	ACAA	in-vitro
C[C@H](Cn1cccn1)C(=O)O	4503367	FWIFKSTVTRTEQU-ZCFIWIBFSA-N	154.169	0.604	0	50	ACAA	in-vitro
CN(CC(N)=O)c1ccccc1	5849777	KOLJBMDKZNAERJ-UHFFFAOYSA-N	164.208	0.608	0	50	ACAA	
Cn1ncnc1Cl	6072288	NAUJAPIAZAJWLN-UHFFFAOYSA-N	117.539	0.469	0	50	ACAA	in-vitro
NC[C@@H](c1ccco1)N1CCOCC1	19702317	NRMDJRDSDKGPFH-VIFPVBQESA-N	196.250	0.612	0	50	ACAA	in-vitro
CCc1c[nH]nc1N	21985136	RDCODVKTTJWFAR-UHFFFAOYSA-N	111.148	0.554	0	50	ACAA	in-vitro
O=C1NCc2ncccc21	25923604	IPMQFUGFGHJSEI-UHFFFAOYSA-N	134.138	0.325	0	50	ACAA	
N[C@H]1CCCCC[C@@H]1O	34179246	ZWOFTVSNNFYPAB-BQBZGAKWSA-N	129.203	0.639	0	50	ACAA	
CC(=O)c1ccc(C(N)=O)cc1	38312260	WAHWLAFXEOULIP-UHFFFAOYSA-N	163.176	0.988	0	50	ACAA	
O=C1O[C@@H]2C[C@H]3C[C@@H]1[C@H]2C3	100687836	ARGGOKUVIPUXPJ-DBRKOABJSA-N	138.166	0.958	0	50	ACAA	
CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	101365650	GRFVWXQJEITYKK-WCTZXXKLSA-N	195.218	0.169	0	50	ACAA	
CN[C@@H](CC(N)=O)C(F)(F)F	215397949	FRSVBXSYZSVJSI-VKHMYHEASA-N	170.134	0.012	0	50	ACAA	
C1C[C@H]2COC3(COC3)N2C1	238042323	VRTYKSKNEMCVTK-ZETCQYMHSA-N	155.197	0.208	0	50	ACAA	
COC(=O)[C@@]12CC[C@@H](CN1)C2	238324044	SIFJVSGSJPXMMD-SVRRBLITSA-N	155.197	0.302	0	50	ACAA	
Nc1nc2c(cc1Cl)OCC(=O)N2	257877891	RMJOKOITQIZNIP-UHFFFAOYSA-N	199.597	0.648	0	50	ACAA	
CC1(C)CNC[C@H](CCO)O1	306194525	WPGXUPKIEQGNJM-ZETCQYMHSA-N	159.229	0.136	0	50	ACAA	
CCC[C@H](N)[C@]1(O)CCOC1	958527628	BVIRDWDCFOPMHF-YUMQZZPRSA-N	159.229	0.265	0	50	ACAA	
CO[C@@H]1C[C@H](O)C12CCNCC2	1857529575	MQJGXIJAYPWQGX-JGVFFNPUSA-N	171.240	0.136	0	50	ACAA	
Cc1cc(C)c(=O)[nH]n1	1108	ZPRPJXHUPKXCTE-UHFFFAOYSA-N	124.143	0.387	0	50	ACAA	in-man
CSc1nccc(C(=O)O)n1	1644855	IAGNLKODEFUQDV-UHFFFAOYSA-N	170.193	0.897	0	50	ACAA	in-vitro
CCOC(=O)c1[nH]ncc1C=O	4453807	UEQLAZGHIUZUEO-UHFFFAOYSA-N	168.152	0.399	0	50	ACAA	in-vitro
CC1(C)C[C@@](C)(O)NC1=O	4972442	UINUXFJCLDZRHO-SSDOTTSWSA-N	143.186	0.241	0	50	ACAA	
CCC(=O)O	6050663	XBDQKXXYIPTUBI-UHFFFAOYSA-N	74.079	0.481	0	50	ACAA	endogenous,world
NNCc1cccnc1	20283463	NBJJWHRYXPBBPP-UHFFFAOYSA-N	123.159	0.045	0	50	ACAA	in-vitro
C1CCN2CCNC[C@H]2C1	22467694	ONHPOXROAPYCGT-MRVPVSSYSA-N	140.230	0.444	0	50	ACAA	in-vitro
Cc1n[nH]c(C(=O)O)c1C	32302997	URZZLPLGTZFNST-UHFFFAOYSA-N	140.142	0.725	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NC[C@@H](F)CO	33944134	MXXNEFMIRPHICR-ZCFIWIBFSA-N	193.218	0.842	0	50	ACAA	
CCC[C@H]1CNC(=O)C1	34241957	NCBVCRLVTCSQAG-ZCFIWIBFSA-N	127.187	0.923	0	50	ACAA	in-vitro
COC(=O)c1cccc2[nH]c(N)nc12	35633185	SAWDEISHFZINBK-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
Cc1nc2c([nH]1)CNCC2	40448756	CVDDYBUFDUAOJL-UHFFFAOYSA-N	137.186	0.364	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCC[C@H](N)C1	71495322	KKGNWXHXFXNADS-JGVFFNPUSA-N	142.246	0.818	0	50	ACAA	in-vitro
CCOC(=O)Cc1ncc(N)cn1	95642177	OHSHRIGPWMWHLW-UHFFFAOYSA-N	181.195	0.164	0	50	ACAA	
COC(=O)[C@@H]1C[C@H]1C1CCNCC1	143598765	KYJRUBAVEUUHNH-DTWKUNHWSA-N	183.251	0.795	0	50	ACAA	
O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)[C@H]1O	245228379	UDDIWRLVXQHDBU-DMHSOCPYSA-N	150.177	0.368	0	50	ACAA	
C[C@@H]1CC(=O)c2ncnn21	307328689	WEQAMWJVGYKLNA-SCSAIBSYSA-N	137.142	0.426	0	50	ACAA	
N=C(N)c1cccc([C@H](N)CF)c1	1775997209	YBGXUCWVXUFICM-MRVPVSSYSA-N	181.214	0.940	0	50	ACAA	
Cn1nnc2cc(C(=O)O)ccc21	158983	SGHWYTLJLHVIBQ-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	in-vitro
CN(C)c1cc[n+]([O-])cc1	1420534	WZMNQOYCHMGCSS-UHFFFAOYSA-N	138.170	0.386	0	50	ACAA	in-vitro
CO[C@H](C)C(=O)O	2382888	ICPWFHKNYYRBSZ-GSVOUGTGSA-N	104.105	0.106	0	50	ACAA	in-vitro
CN(CCO)c1nsnc1Cl	3882576	WEJOQMYKEIAUSZ-UHFFFAOYSA-N	193.659	0.620	0	50	ACAA	in-vitro
OCCN1CCOc2ccccc21	8733474	UAVVNZRSPBOWRF-UHFFFAOYSA-N	179.219	0.878	0	50	ACAA	
Cc1ccn(C[C@@H](C)CN)n1	12357754	YQODDCBFIKJEFD-ZETCQYMHSA-N	153.229	0.786	0	50	ACAA	
CCOC(=O)CN(C)C(C)C	20361294	AFJPXRUUGZHLTI-UHFFFAOYSA-N	159.229	0.890	0	50	ACAA	
NCC1(CC(=O)O)CCC1	33961571	JPTZCXJSCJAXEE-UHFFFAOYSA-N	143.186	0.590	0	50	ACAA	in-vitro
O=C(O)c1cccn2cnnc12	36220495	QPQQKUFWIVLPGV-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
COC(=O)N(CCN)C(C)C	41056162	IXSRGSVTSBVJHG-UHFFFAOYSA-N	160.217	0.422	0	50	ACAA	
Nc1c[nH]c(=O)c(Br)c1	71494398	QKEKBAWTSKGTAU-UHFFFAOYSA-N	189.012	0.720	0	50	ACAA	in-vitro
O[C@@H]1CCCCNC1	83267277	SWIMYOUDBYVEIN-ZCFIWIBFSA-N	115.176	0.121	0	50	ACAA	
CC(=O)C[C@H]1CCCC(=O)N1	221195555	DGANTWQYJYPOKY-SSDOTTSWSA-N	155.197	0.634	0	50	ACAA	
CNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	234364281	OALXKHBKMNLMQQ-DKXJUACHSA-N	195.218	0.255	0	50	ACAA	
C1C[C@@H]2NCCN3CCO[C@@H](C1)[C@H]23	238853947	LTOFDPPBDAZZBV-GUBZILKMSA-N	182.267	0.212	0	50	ACAA	in-vitro
NC(=O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	247755005	VVIRPKPFCUBDFV-RULNZFCNSA-N	195.218	0.385	0	50	ACAA	
CC(C)[C@@H](C)C(=O)N1CCC(=O)N1	675070046	OZAAHGRHGYVLCE-SSDOTTSWSA-N	184.239	0.542	0	50	ACAA	
Cc1cc(CO)nn1C	158738	XJBMHIHXRARJJS-UHFFFAOYSA-N	126.159	0.221	0	50	ACAA	in-vitro
C[C@H](O)CC(C)(C)O	388075	SVTBMSDMJJWYQN-YFKPBYRVSA-N	118.176	0.528	0	50	ACAA	world
CCC(OC)(OC)OC	391833	ZGMNAIODRDOMEK-UHFFFAOYSA-N	134.175	0.989	0	50	ACAA	in-vitro
C[C@@H](N)C(C)(C)O	1673158	OVKDLPZRDQTOJW-SCSAIBSYSA-N	103.165	0.105	0	50	ACAA	in-vitro
COC(=O)c1cccnc1C(=O)O	1872970	PRENKBUQKMUCHQ-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	biogenic,in-vitro
O=C(Nc1nnn[nH]1)c1cccs1	3190730	RQGZKJTVPNOCHG-UHFFFAOYSA-N	195.207	0.514	0	50	ACAA	
CC[C@@H](C)N	3639348	BHRZNVHARXXAHW-SCSAIBSYSA-N	73.139	0.744	0	50	ACAA	endogenous,in-man
O=C(Nc1ccccn1)c1nc[nH]n1	6080312	VOTHMTUWQCDIHE-UHFFFAOYSA-N	189.178	0.452	0	50	ACAA	
C1N2CN3CN1CP(C2)C3	19318998	FXXRPTKTLVHPAR-UHFFFAOYSA-N	157.157	0.160	0	50	ACAA	in-vitro
CN(C)c1ccncc1N	19763686	MATHJYKIAVEEOL-UHFFFAOYSA-N	137.186	0.730	0	50	ACAA	
CN1CCOc2cc(CO)cnc21	19851018	PPBFQXGUORHMBA-UHFFFAOYSA-N	180.207	0.403	0	50	ACAA	in-vitro
O=C1CCC[C@H]1CN1CCOCC1	25624801	YALDANVUGNKEOB-VIFPVBQESA-N	183.251	0.688	0	50	ACAA	
Nc1cnn2cccnc12	26049735	QRSZMEQQBAGKPH-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
CC(C)[C@H](O)[C@H](C)O	32219578	RNKURRDNOYXATR-WDSKDSINSA-N	118.176	0.384	0	50	ACAA	
NC(=O)[C@H]1CCC[C@H](C(=O)O)CC1	140493487	QQJCSDFSEAHBBV-BQBZGAKWSA-N	185.223	0.753	0	50	ACAA	
O=C1Nc2cc(O)c(F)cc2C1=O	238854231	MYNSTCMJWWUTJJ-UHFFFAOYSA-N	181.122	0.666	0	50	ACAA	
OC[C@H]1[C@@H]2C=C[C@H]([C@H]1CO)[C@@H]1C[C@H]21	247875882	NWMGERZRNVLCAR-PCKUECCUSA-N	180.247	0.655	0	50	ACAA	
CCOC(=O)Cn1cc(O)cn1	259894744	WTMDRTKFTFGVPR-UHFFFAOYSA-N	170.168	0.152	0	50	ACAA	
Nc1cccc(O[C@H]2CC(=O)N2)c1	306405450	AFCFQQHSCJFJPI-VIFPVBQESA-N	178.191	0.494	0	50	ACAA	
COC(=O)[C@@]1(C)C[C@@H](N)CCO1	642885467	KZROLUVOBXVEDP-POYBYMJQSA-N	173.212	0.056	0	50	ACAA	
Nc1nn(C2COC2)cc1Cl	685951242	QNTISJLIMADMCY-UHFFFAOYSA-N	173.603	0.690	0	50	ACAA	
CCOCc1nnc2n1CCOC2	1875267067	IBQWFLQLSMDGKV-UHFFFAOYSA-N	183.211	0.345	0	50	ACAA	
COC(=O)c1ccncc1C(=O)O	93303	QLOYEIURVSRKOV-UHFFFAOYSA-N	181.147	0.566	0	50	ACAA	in-vitro
Nc1nnc(C2CC2)s1	115392	AVLUMBXGKFNNAS-UHFFFAOYSA-N	141.199	0.998	0	50	ACAA	in-vitro
O=c1[nH]c(=O)c2ccccc2[nH]1	150158	SDQJTWBNWQABLE-UHFFFAOYSA-N	162.148	0.216	0	50	ACAA	in-vivo
O=c1o[n+]2ccccc2s1	155922	NNXGSKAUEWNBJC-UHFFFAOYSA-N	154.170	0.440	0	50	ACAA	
O=c1occo1	1577290	VAYTZRYEBVHVLE-UHFFFAOYSA-N	86.046	0.233	0	50	ACAA	in-vitro
C[C@H](Cc1ccccc1)NC(=O)CN	2002597	NPGCSHWHPSDEQA-SECBINFHSA-N	192.262	0.693	0	50	ACAA	
NCc1cn2ccccc2n1	2456080	GBRIYMLJYQLICB-UHFFFAOYSA-N	147.181	0.793	0	50	ACAA	
CC(C)(C)OC(=O)[C@H]1CCNC1	2541478	XWAHLXHVEMYNMY-ZETCQYMHSA-N	171.240	0.938	0	50	ACAA	in-vitro
Cc1c(CO)cnn1C	2578415	ZLKFGFIBRVAIDL-UHFFFAOYSA-N	126.159	0.221	0	50	ACAA	in-vitro
CC[C@H](C)[C@@H](NC(C)=O)C(=O)O	3123570	JDTWZSUNGHMMJM-CAHLUQPWSA-N	173.212	0.622	0	50	ACAA	endogenous,in-vitro
C[C@@](O)(C(N)=O)c1ccccc1	4826785	FWTXWYXPXGKVJG-VIFPVBQESA-N	165.192	0.379	0	50	ACAA	
Nc1ncc(Br)nc1N	6737391	CPYAUFLEMLTQAA-UHFFFAOYSA-N	189.016	0.404	0	50	ACAA	in-vitro
OCc1cn(Cc2ccccc2)nn1	9339942	SXNXKULRKDCYLM-UHFFFAOYSA-N	189.218	0.819	0	50	ACAA	in-vitro
CCOC(=O)c1c(C)n[nH]c1N	18142182	WOCMIZZYXHVSPS-UHFFFAOYSA-N	169.184	0.477	0	50	ACAA	in-vitro
CC(C)(C)N1CCNCC1	19801188	PVMNSAIKFPWDQG-UHFFFAOYSA-N	142.246	0.690	0	50	ACAA	in-vitro
COC(=O)C[C@H]1CC[C@H](O)C1	32223448	JKYJDPCEVAGWBX-BQBZGAKWSA-N	158.197	0.711	0	50	ACAA	in-vitro
CC1(C)O[C@H]2[C@H](CS[C@@H]2CO)O1	34622331	YCABSTBYVZTCQI-XVMARJQXSA-N	190.264	0.614	0	50	ACAA	
O=C(O)[C@H]1Cc2ccccc2NC1=O	39599643	QULTWXIRPYWHGU-ZETCQYMHSA-N	191.186	0.882	0	50	ACAA	in-vitro
CC(N1CCCC1=O)N1CCCC1=O	39629430	RVDGMDNFXZOVLS-UHFFFAOYSA-N	196.250	0.577	0	50	ACAA	
CS(=O)(=O)CC[C@@H]1CCCCN1	40449888	GXOZWSDGABKARV-QMMMGPOBSA-N	191.296	0.563	0	50	ACAA	in-vitro
COC(=O)[C@@]1(C)CCCNC1	59270610	QWGSXOQEGUGWMA-QMMMGPOBSA-N	157.213	0.549	0	50	ACAA	in-vitro
O=C(O)CC1COC1	72267133	FSJPCGQVHNWRGI-UHFFFAOYSA-N	116.116	0.108	0	50	ACAA	in-vitro
CC(C)C[C@@H](NC(=N)O)C(=O)O	82069959	JUIBQJHHPDRAGP-RXMQYKEDSA-N	174.200	0.568	0	50	ACAA	endogenous,in-vitro
Cc1cc(C(=O)O)nc2[nH][nH]c(=O)c12	100152780	VQQRFSOPXLAILL-UHFFFAOYSA-N	193.162	0.258	0	50	ACAA	in-vitro
O[C@H]1CCC2(C1)OCCO2	115900252	GIFUGOIZRIPGPS-LURJTMIESA-N	144.170	0.274	0	50	ACAA	
O=C1NCCC[C@@H]1C1CCOCC1	133770550	IVMKMPVENPOXGI-SECBINFHSA-N	183.251	0.939	0	50	ACAA	
CO[C@@H](C(=O)O)C1CCC1	160599857	LJRYAGIHGTWMCC-ZCFIWIBFSA-N	144.170	0.886	0	50	ACAA	
COCCNc1ncc(O)cn1	261494010	NYTKPVKJFKEEMU-UHFFFAOYSA-N	169.184	0.241	0	50	ACAA	
CC1(C)[C@H]2C[C@@H]3C(=O)N[C@H]([C@H]2N)[C@H]31	601012709	ZJJYBQZJAGGNJJ-WXUMCUSRSA-N	180.251	0.104	0	50	ACAA	
C=CC(=O)N1CCOCC[C@@H]1C	952884894	PNAMLVUHSJEPLM-QMMMGPOBSA-N	169.224	0.810	0	50	ACAA	
CC[C@@H](N)[C@]1(O)COC(C)(C)C1	958528178	MZTYQBJTODPINY-VXNVDRBHSA-N	173.256	0.654	0	50	ACAA	
COCc1nc(-c2cn[nH]c2)nn1C	2100544891	AEWFOXLXVRUOPW-UHFFFAOYSA-N	193.210	0.352	0	50	ACAA	
Cc1cc(C)nc(N)n1	163774	IDQNBVFPZMCDDN-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
CC(=O)N[C@H]1C(=O)SC1(C)C	197807	LFIQZXJVBJYDNW-YFKPBYRVSA-N	173.237	0.543	0	50	ACAA	
OC[C@@H](O)COCc1ccccc1	396104	LWCIBYRXSHRIAP-SNVBAGLBSA-N	182.219	0.556	0	50	ACAA	in-vitro
NC(=S)CN1CCCCCC1=O	495358	NUEJXSIQSRIJQA-UHFFFAOYSA-N	186.280	0.675	0	50	ACAA	
Nc1ccnn1Cc1ccncc1	819617	LSXHCDYKHFLGAE-UHFFFAOYSA-N	174.207	0.909	0	50	ACAA	in-vitro
CC(=O)CC(=O)O	895089	WDJHALXBUFZDSR-UHFFFAOYSA-N	102.089	0.050	0	50	ACAA	endogenous,in-man
CCOC(N)=O	901020	JOYRKODLDBILNP-UHFFFAOYSA-N	89.094	0.102	0	50	ACAA	endogenous,in-man
Nc1ccc(O)c(S(=O)(=O)O)c1	1574311	SILINKWDNDDXTL-UHFFFAOYSA-N	189.192	0.221	0	50	ACAA	
C[C@@H]([C@@H](N)C(=O)O)C(F)(F)F	1580831	BAOLXXJPOPIBKA-STHAYSLISA-N	171.118	0.597	0	50	ACAA	
Cc1cccc(C[C@H](N)C(=O)O)c1O	4796112	KCESBTBEBDNITB-QMMMGPOBSA-N	195.218	0.655	0	50	ACAA	
O[C@@H]1CCCCCO1	4800730	IEBBEWQHXJJMNB-LURJTMIESA-N	116.160	0.895	0	50	ACAA	
NC(=O)Cc1cccc(N)c1	5161780	LBWKDTFSPUMSAT-UHFFFAOYSA-N	150.181	0.297	0	50	ACAA	in-vitro
Cc1n[nH]cc1CN	5625813	YPBTTWVBPFEPBE-UHFFFAOYSA-N	111.148	0.177	0	50	ACAA	in-vitro
CCC[C@@H](O)CN	5842254	ZRUPXAZUXDFLTG-RXMQYKEDSA-N	103.165	0.106	0	50	ACAA	in-vitro
CC[C@H]1COC(=O)N1	5954461	CRHQYASHOICRND-BYPYZUCNSA-N	115.132	0.505	0	50	ACAA	in-vitro
CN(C)C1CCC(N)CC1	6371912	GNGZZWTXFNFCMU-UHFFFAOYSA-N	142.246	0.818	0	50	ACAA	in-vitro
COC(=O)C1(C(=O)O)CC1	12359095	IZYOHLOUZVEIOS-UHFFFAOYSA-N	144.126	0.024	0	50	ACAA	in-vitro
NCCc1ccc(O)c(C(=O)O)c1	12650271	UVHVULDKNLJNRZ-UHFFFAOYSA-N	181.191	0.592	0	50	ACAA	
CCc1nn2cc(CCN)nc2s1	20270538	GCBYOVHXCAPVIL-UHFFFAOYSA-N	196.279	0.854	0	50	ACAA	
CC(C)(CO)n1cccn1	21953174	WDZAGJXERQJBAE-UHFFFAOYSA-N	140.186	0.611	0	50	ACAA	in-vitro
CCOC(=O)C1=CCCN(C)C1	31555018	UNARQANIGOBIHM-UHFFFAOYSA-N	169.224	0.811	0	50	ACAA	endogenous,in-man
C1COC2(CC2)CN1	40443003	ZKRNFYHDRLBLJL-UHFFFAOYSA-N	113.160	0.139	0	50	ACAA	in-vitro
COc1ccc2ncc(=O)[nH]c2n1	82046914	KQQOCTNNXMAEPD-UHFFFAOYSA-N	177.163	0.327	0	50	ACAA	in-vitro
CS(=O)(=O)Cc1ccccc1O	84848086	DMOAJIIEJSFMMM-UHFFFAOYSA-N	186.232	0.937	0	50	ACAA	in-vitro
CCOc1ccc([C@H](N)CO)cn1	95836526	ITEQQVJEKLKGJF-MRVPVSSYSA-N	182.223	0.472	0	50	ACAA	
CO[C@@H]1[C@H]2CC[C@@H]1CNC2	100294817	AOTPNGCEROUNSR-JIGDXULJSA-N	141.214	0.631	0	50	ACAA	
N[C@@H]1CC[C@@H]2C[C@@H]12	113357153	PVXPMXRWNGMGRF-HSUXUTPPSA-N	97.161	0.744	0	50	ACAA	in-vitro
Cc1cc(C(=N)NO)ccn1	115413591	WVKVBHMGTJPGAI-UHFFFAOYSA-N	151.169	0.694	0	50	ACAA	
O[C@H]1C[C@@H]2C[C@@H]2C1	115837526	YKXMZSYOSBDLMM-FPFOFBBKSA-N	98.145	0.777	0	50	ACAA	in-vitro
C[C@]1(O)CCNC[C@@H]1F	221997528	RTWXDUHAJIXSQL-WDSKDSINSA-N	133.166	0.069	0	50	ACAA	
COC(=O)[C@H]1C[C@H](C(=O)O)C1	230400628	AJAHGOJIRQOMLK-SYDPRGILSA-N	158.153	0.270	0	50	ACAA	
Nc1cc(C(=O)O)nc(O)c1Cl	238647773	GMDDDCSGHHZKSU-UHFFFAOYSA-N	188.570	0.721	0	50	ACAA	
Cc1cnc(C2(N)CCOCC2)[nH]1	669371631	LEYADRDUVXPNEO-UHFFFAOYSA-N	181.239	0.683	0	50	ACAA	
CC(C)C[C@@H](N)C1(O)CCNCC1	958527532	BVIUDSDRXUEPAN-SECBINFHSA-N	186.299	0.474	0	50	ACAA	
O=C(O)CNCc1ccccc1	155965	KGSVNOLLROCJQM-UHFFFAOYSA-N	165.192	0.861	0	50	ACAA	in-vitro,metabolite
COC(=O)C(CC(C)C)C(=O)OC	404121	GAZFDPSEEIVCEX-UHFFFAOYSA-N	188.223	0.995	0	50	ACAA	in-vitro
CCOC=O	1648253	WBJINCZRORDGAQ-UHFFFAOYSA-N	74.079	0.179	0	50	ACAA	endogenous,in-man
CN(C)C/C=C/CN(C)C	1695275	KUEDAAUECWBMLW-AATRIKPKSA-N	142.246	0.666	0	50	ACAA	in-vitro
C[C@H]1CCC1=O	2039488	YQENJRQBTHILBT-BYPYZUCNSA-N	84.118	0.985	0	50	ACAA	
CC(C)[C@H](C(=O)O)N(C)C	4829413	APGLTERDKORUHK-ZCFIWIBFSA-N	145.202	0.657	0	50	ACAA	biogenic,in-vitro
CC[C@H](C(=O)O)N1CCCC1=O	22005970	IODGAONBTQRGGG-ZCFIWIBFSA-N	171.196	0.472	0	50	ACAA	in-vitro
COC(=O)c1cncc(CN)c1	35567315	ZQWJKAICQACUJX-UHFFFAOYSA-N	166.180	0.327	0	50	ACAA	
COc1ccc(OC)c(N)c1N	35962243	FUMWDRKZNGZIJJ-UHFFFAOYSA-N	168.196	0.868	0	50	ACAA	
O=c1cc(F)[nH]c(F)c1	39050705	QKUUERXIALDNSY-UHFFFAOYSA-N	131.081	0.653	0	50	ACAA	in-vitro
NC1=N[C@H]2CC[C@H](N)C[C@@H]2S1	39937018	OACNYGDBHTZQDS-ZLUOBGJFSA-N	171.269	0.296	0	50	ACAA	
CC(C)[C@H]1COCCN1	40449035	ICNOQWMTDGMVGW-SSDOTTSWSA-N	129.203	0.631	0	50	ACAA	in-vitro
NC(=S)c1cncs1	44136740	VMOSVQVYQHMPDD-UHFFFAOYSA-N	144.224	0.777	0	50	ACAA	in-vitro
Cc1ccc2nc(N)nn2c1	68593760	QNHBPULNBBLYOW-UHFFFAOYSA-N	148.169	0.620	0	50	ACAA	in-vitro
NC(=S)c1cnn2cccnc12	84846978	SQCMCBNIRYVBTG-UHFFFAOYSA-N	178.220	0.364	0	50	ACAA	
CCN(OC)C(C)=O	113312670	IVVGGUAEMHWIBY-UHFFFAOYSA-N	117.148	0.416	0	50	ACAA	
CC[C@@H](CC(=O)O)NC(C)=O	115331471	OPGHHOANGOXTMI-LURJTMIESA-N	159.185	0.376	0	50	ACAA	
CC(C)(C)OC(=O)[C@@H]1CNC(=O)C1	134899412	HKSQEVGMABVREK-LURJTMIESA-N	185.223	0.464	0	50	ACAA	
NC(=O)c1cccc2c1CNC2	146294096	YJVCCJZBQCWNOS-UHFFFAOYSA-N	162.192	0.389	0	50	ACAA	
COc1ccc2[nH]c(=O)sc2n1	221288322	KANQVNNYVMJRGV-UHFFFAOYSA-N	182.204	0.993	0	50	ACAA	
C[C@@H]1CC[C@@H](N2CCNCC2)CN1	669381965	CBFCVIAPGYQCSY-NXEZZACHSA-N	183.299	0.032	0	50	ACAA	
C[C@H](C(=O)O)n1cnc(N)c1	685951187	OPXHYLMOBQOGOW-SCSAIBSYSA-N	155.157	0.111	0	50	ACAA	
CN1CCC2(CCNC[C@H]2CO)CC1	1535644268	DTOJNEFHXWNTQG-JTQLQIEISA-N	198.310	0.300	0	50	ACAA	
CC(C)O[N+](=O)[O-]	1569571	GAPFWGOSHOCNBM-UHFFFAOYSA-N	105.093	0.603	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCCN(C(C)=O)C1	1695137	QPSYWOLGKVKKHD-VIFPVBQESA-N	199.250	0.808	0	50	ACAA	
O=Cc1cc[n+]([O-])cc1	2534394	ZAZQKVZJRMHPQP-UHFFFAOYSA-N	123.111	0.133	0	50	ACAA	in-vitro
NC(=S)c1ccc[nH]1	2581835	KJEMJZMJDZLKRH-UHFFFAOYSA-N	126.184	0.649	0	50	ACAA	
O[C@@H]1CCCOC12CCNCC2	34514775	YSGOQZNAPVCOGT-MRVPVSSYSA-N	171.240	0.280	0	50	ACAA	
CN(C)C(=O)CC[C@@H]1CCCNC1	36757367	WQZWSAVUJCYHMU-VIFPVBQESA-N	184.283	0.854	0	50	ACAA	
CCOC(=O)[C@H](C)CN(C)C	40571970	RJIONTQFRDBJTP-SSDOTTSWSA-N	159.229	0.747	0	50	ACAA	
OCc1cc(F)ccn1	95630902	BTQZUEVUKMUVLN-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	
O=C(O)[C@H]1CCC(F)(F)CN1	95644225	BFZRDTSYFQNDDT-SCSAIBSYSA-N	165.139	0.458	0	50	ACAA	in-vitro
CN(C)[C@@H]1[C@H]2CC[C@@H]1CNC2	100294673	YWBICKVWQPKKHN-BRPSZJMVSA-N	154.257	0.546	0	50	ACAA	
CC(C)[C@H](C(=O)O)[C@H](C)N	113966810	PHTPILSMVCRNAS-WDSKDSINSA-N	145.202	0.690	0	50	ACAA	
OC[C@@H]1C[C@@H]1F	142811742	ZRQVQDAWPHHSMU-IMJSIDKUSA-N	90.097	0.337	0	50	ACAA	in-vitro
CO[C@@H]1C=CCNC1	204098248	YZCJQKYDVQNQEC-ZCFIWIBFSA-N	113.160	0.161	0	50	ACAA	
C[C@@H]1CNC(=O)CN(C2CC2)C1	238854214	MXEBOZMZFMJXDJ-SSDOTTSWSA-N	168.240	0.217	0	50	ACAA	in-vitro
Cn1nnc(CN)c1C(F)F	306182009	SIZYQJUOGKUUEN-UHFFFAOYSA-N	162.143	0.211	0	50	ACAA	
CN(C)c1ccc(CC(=O)O)cc1N	675067739	MPFHWHQCHJMYIU-UHFFFAOYSA-N	194.234	0.962	0	50	ACAA	
NC1CC(c2ncc[nH]2)C1	1535645781	XLBMVNLMNOJUHU-UHFFFAOYSA-N	137.186	0.614	0	50	ACAA	
Cn1c(=O)[nH]c2ccccc21	1447034	PYEHNKXDXBNHQQ-UHFFFAOYSA-N	148.165	0.867	0	50	ACAA	in-vitro
O=S(=O)(O)Oc1ccccc1	1529373	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	174.177	0.868	0	50	ACAA	in-man
CO[C@H]1CCCO1	1845243	OKAMTPRCXVGTND-RXMQYKEDSA-N	102.133	0.769	0	50	ACAA	
COC(=O)C1(C(=O)OC)CCC1	2572183	KIFHUHBBUBVJNH-UHFFFAOYSA-N	172.180	0.503	0	50	ACAA	in-vitro
CN(CC(=O)O)C(=O)c1ccccc1	4262026	PKCSYDDSNIJRIX-UHFFFAOYSA-N	193.202	0.843	0	50	ACAA	
O=C(O)c1cnc[nH]1	4720641	NKWCGTOZTHZDHB-UHFFFAOYSA-N	112.088	0.108	0	50	ACAA	in-vitro
C[C@H]1CC(=O)c2cnc(N)nc2C1	4777191	JZVAVPSXDGOXIX-RXMQYKEDSA-N	177.207	0.824	0	50	ACAA	
NCc1ccc(C(=O)O)s1	16942541	VHWSFLJKPUEMJW-UHFFFAOYSA-N	157.194	0.905	0	50	ACAA	in-vitro
CCc1noc(CCN)n1	19088038	GKJJABSPCCAZGZ-UHFFFAOYSA-N	141.174	0.133	0	50	ACAA	in-vitro
COc1ccc(CC(=O)O)cn1	20445441	UTQOMFXXEDWGIQ-UHFFFAOYSA-N	167.164	0.717	0	50	ACAA	in-vitro
CNCc1noc(C)n1	21953452	FJWWBBDDWORPFD-UHFFFAOYSA-N	127.147	0.097	0	50	ACAA	in-vitro
O=CNc1nc(CC(=O)O)cs1	21992410	MXBRIEOXXKWWCE-UHFFFAOYSA-N	186.192	0.339	0	50	ACAA	in-vitro
CCn1c(C)ccc(C(=O)O)c1=O	22121648	QFHVANSXTMCUEL-UHFFFAOYSA-N	181.191	0.875	0	50	ACAA	in-vitro
CC(C)NCc1ncc[nH]1	22861372	OBUWQYBSQNRPLZ-UHFFFAOYSA-N	139.202	0.908	0	50	ACAA	
CC(=O)N1CCCC[C@H]1CO	32005801	FJMSUFXIECAXGE-QMMMGPOBSA-N	157.213	0.380	0	50	ACAA	in-vitro
COc1ncccc1CCO	34215846	RHBRKXDRHSBKSZ-UHFFFAOYSA-N	153.181	0.625	0	50	ACAA	in-vitro
COCn1cccn1	34350076	DGPDIKUBVNHSJR-UHFFFAOYSA-N	112.132	0.487	0	50	ACAA	in-vitro
N[C@H](CO)c1cc(F)ccc1F	36379846	MEFNBXBWLCZHCA-MRVPVSSYSA-N	173.162	0.957	0	50	ACAA	
NC(=O)c1ccc(N)cc1F	39064904	WIKPEQHEEAWUBH-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	
C[C@@H]1CSCC1=O	39223695	CGCRKRJUWOOJMO-SCSAIBSYSA-N	116.185	0.938	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H](N)C1	78724800	MLVGJFMHFIQWQZ-WDSKDSINSA-N	143.186	0.287	0	50	ACAA	in-vitro
C[C@@H]1CC[C@H](CO)CN1	82164204	FMYGWFUUVQICDN-RQJHMYQMSA-N	129.203	0.367	0	50	ACAA	in-vitro
NC(=O)c1c(N)sc2c1CCOC2	100093784	NXXFLPNSJIRRSJ-UHFFFAOYSA-N	198.247	0.502	0	50	ACAA	in-vitro
Cc1cnc(N2CCC(O)CC2)cn1	114977257	VHPPXRSBCGJCNV-UHFFFAOYSA-N	193.250	0.746	0	50	ACAA	in-vitro
O=[PH]1OCCO1	150517867	VJRYWXNPDKUNNG-UHFFFAOYSA-N	108.033	0.423	0	50	ACAA	
OC1CCN([C@H]2CCCNCC2)CC1	160714091	YJVVGDWBXMRDDA-JTQLQIEISA-N	198.310	0.585	0	50	ACAA	
O=C1[C@H]2C[C@H]3C(=O)[C@@H]4C[C@@H]1[C@H]1[C@@H]2[C@@H]3[C@@H]14	252613537	JCPLXUSSEKKBOJ-YOSPVNOZSA-N	188.226	0.902	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@H](C)O[C@H]1C	307723754	WENQXHDPCKZFMH-BIIVOSGPSA-N	169.224	0.855	0	50	ACAA	
C[C@@](O)(C[C@H]1CO1)C1CC1	536949506	VUKPXJGFAMEIHP-JGVFFNPUSA-N	142.198	0.936	0	50	ACAA	in-vitro
C[C@@]12CC[C@@H](O)[C@@H](C1)NC2	1535640432	IGLCYWVHZPSTIP-BWZBUEFSSA-N	141.214	0.509	0	50	ACAA	
O[C@H]1CCCOC12CCOCC2	1772715675	MREVNMDSJIDBHA-QMMMGPOBSA-N	172.224	0.707	0	50	ACAA	
Cc1ncc(CO)c(C)c1O	1264	KKOWAYISKWGDBG-UHFFFAOYSA-N	153.181	0.896	0	50	ACAA	in-vitro,metabolite
COc1ccc(OC[C@H](O)CN)cc1	134403	KFQPRNVTVMCYEH-MRVPVSSYSA-N	197.234	0.394	0	50	ACAA	biogenic,in-vitro
O=C(O)c1ccc(-n2cncn2)cc1	158898	FOMQQGKCPYKKHQ-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
O=C(O)c1cnn(-c2ccccc2)n1	234687	MXZFAZWAEXCZTR-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
N#CN(N)c1ccccc1	1704255	FEXWOXGIJRWQHW-UHFFFAOYSA-N	133.154	0.848	0	50	ACAA	
COc1cccc2c1NC(=O)C2=O	2735427	URXIUXOJSICGOD-UHFFFAOYSA-N	177.159	0.830	0	50	ACAA	in-vitro
C[C@H](NC(=O)c1cccnc1)C(=O)O	4949293	BXXVFSAYKXAKAO-LURJTMIESA-N	194.190	0.285	0	50	ACAA	
CCN1CCN(C[C@H]2CCCN2)CC1	19852652	ICYWXLWILVJPFK-LLVKDONJSA-N	197.326	0.376	0	50	ACAA	in-vitro
Nc1ccc(-n2ccnc2)nc1	20281634	UFWXRIGFDXKOQI-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
COc1ccc(C(N)=O)cc1F	37388238	XPCORVLHOWHHBW-UHFFFAOYSA-N	169.155	0.933	0	50	ACAA	in-vitro
NCc1ncc(C(=O)O)s1	39134505	YEYCMJVDOVUXFX-UHFFFAOYSA-N	158.182	0.300	0	50	ACAA	in-vitro
CO[C@@H]1CCCN1	39318625	MUWAEBAXEVXDRT-RXMQYKEDSA-N	101.149	0.342	0	50	ACAA	
C1CC(OC2CCNCC2)CCN1	78365552	FKVKWZGVSRMDOD-UHFFFAOYSA-N	184.283	0.507	0	50	ACAA	
CC(C)(F)CN	88189515	YRCWDUIBSJKELW-UHFFFAOYSA-N	91.129	0.693	0	50	ACAA	in-vitro
CN(C)CCNCc1ccncc1	90225615	QQSDZNWIOXPTLT-UHFFFAOYSA-N	179.267	0.733	0	50	ACAA	in-vitro
C1C[C@H]2CNC[C@H]1O2	100004215	POOPWPIOIMBTOH-WDSKDSINSA-N	113.160	0.137	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1[C@@H]2CNC[C@@H]21	100052663	QIYOMZXJQAKHEK-JIGDXULJSA-N	198.266	0.729	0	50	ACAA	in-vitro
COC(=O)c1ccc(C=O)c(N)c1	116721894	XFULTVJWWNIPPO-UHFFFAOYSA-N	179.175	0.868	0	50	ACAA	
O=C1NC[C@@H](C(F)(F)F)N1	166632396	GBVKRAICTVOHIY-REOHCLBHSA-N	154.091	0.230	0	50	ACAA	
CCO[C@H]1OC(=O)[C@@H](C)S1	196238944	QJUIPGBPPKNOID-XINAWCOVSA-N	162.210	0.985	0	50	ACAA	
CCOC(=O)/C=C\N	201574377	FABIVEGAPONRAI-ARJAWSKDSA-N	115.132	0.022	0	50	ACAA	
Cc1cncn2cc(C(=O)O)nc12	255189836	SKVWQVXISYYFHX-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
Nc1cn(C(F)F)nn1	685951193	PLSXMHMAFWFSGS-UHFFFAOYSA-N	134.089	0.255	0	50	ACAA	
CC(C)C[C@H](N)[C@@]1(O)CCN(C)C1	958528787	VIFWKEGYFITDPM-VHSXEESVSA-N	186.299	0.426	0	50	ACAA	
NC[C@@]12CCC[C@@H](C1)OC2	1554677693	AHITXDDNDGJCJQ-JGVFFNPUSA-N	141.214	0.904	0	50	ACAA	
N[C@H]1C[C@H](c2ncc[nH]2)C1	1857778579	XLBMVNLMNOJUHU-IZLXSQMJSA-N	137.186	0.614	0	50	ACAA	
C=CC(=O)N(C)CCNC(=O)C(C)C	1875391406	SLMGHQIUMNLMEN-UHFFFAOYSA-N	198.266	0.403	0	50	ACAA	
CCOC(=O)c1c(C)nn(C)c1N	481125	HNAXVECMNRHKAR-UHFFFAOYSA-N	183.211	0.487	0	50	ACAA	in-vitro
COc1ccccc1C[C@@H](N)C(=O)O	1667740	SEUPQWHWULSGJC-MRVPVSSYSA-N	195.218	0.650	0	50	ACAA	in-vitro
O[C@H]1c2ccccc2C[C@H]1O	2037699	YKXXBEOXRPZVCC-BDAKNGLRSA-N	150.177	0.637	0	50	ACAA	in-vitro
CC(C)CN1C[C@H](C(=O)O)CC1=O	3882684	YWZWNDCJUFFVLP-SSDOTTSWSA-N	185.223	0.576	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)n1cccn1	4243113	LLMHIHGJTUQQRA-ZCFIWIBFSA-N	154.169	0.919	0	50	ACAA	in-vitro
Cc1cnc[nH]c1=O	5545258	SHLJOANTPJWIHS-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	in-vitro
CNc1ncc(C(=O)O)cn1	6681900	DWWXWTKPKXGUDC-UHFFFAOYSA-N	153.141	0.217	0	50	ACAA	in-vitro
Cc1cccnc1C(N)=O	6925283	AIOUQYUFHADEHR-UHFFFAOYSA-N	136.154	0.489	0	50	ACAA	in-vitro
CCCN1CCC[C@@H]1C(=O)O	12480171	CYXLHZVPLXEUPP-SSDOTTSWSA-N	157.213	0.945	0	50	ACAA	
NCC[C@H]1CCCCO1	14628956	XHMSRGDEBWJLBE-SSDOTTSWSA-N	129.203	0.904	0	50	ACAA	in-vitro
CN[C@H](COC)c1ccccn1	19091492	CIVVDUQQGKBETN-SECBINFHSA-N	166.224	0.989	0	50	ACAA	in-vitro
CCOC(=O)C1(C(=O)O)CCC1	19738647	XYHZRSFKDSWLHW-UHFFFAOYSA-N	172.180	0.804	0	50	ACAA	in-vitro
c1ncn2c1CNCCC2	24532930	ROBUFWGBHVMREY-UHFFFAOYSA-N	137.186	0.376	0	50	ACAA	
CC(=O)n1ccoc1=O	32303161	VIGLDWMUCWLDBE-UHFFFAOYSA-N	127.099	0.101	0	50	ACAA	in-vitro
COC(=O)c1ccc(CO)cc1O	115236295	DDCLAHUATFQLTA-UHFFFAOYSA-N	182.175	0.671	0	50	ACAA	
CCOC(=O)[C@@H]1CCN(C)CC1=O	145912390	XLBIKRRKMNWZIG-SSDOTTSWSA-N	185.223	0.070	0	50	ACAA	
COC(=O)c1c(N)nn2ccccc12	149616473	GHCHLECHXDNNAH-UHFFFAOYSA-N	191.190	0.703	0	50	ACAA	
OCC1(OCc2ccccc2)COC1	224678822	VXBHIOSLDKEEFZ-UHFFFAOYSA-N	194.230	0.965	0	50	ACAA	
NC(=S)c1cccc(F)n1	958527807	CNRXYEAEQYGVHH-UHFFFAOYSA-N	156.185	0.855	0	50	ACAA	
CCC(=O)N1CCC(C(=O)O)CC1	52009	XLUKLCQSTIHHLD-UHFFFAOYSA-N	185.223	0.720	0	50	ACAA	in-vitro
NS(=O)(=O)c1c(F)cccc1F	404039	RVVVGGCOFWWDEL-UHFFFAOYSA-N	193.174	0.612	0	50	ACAA	in-vivo
CC(=O)CF	1577573	MSWVMWGCNZQPIA-UHFFFAOYSA-N	76.070	0.545	0	50	ACAA	in-vitro
COc1cccc(N)c1N	1605068	BFLWXPJTAKXXKT-UHFFFAOYSA-N	138.170	0.860	0	50	ACAA	in-vitro
C[C@H]1CC(=O)O[C@H]1C	4758563	PXIPZIPSDBXFQR-WHFBIAKZSA-N	114.144	0.958	0	50	ACAA	
Nc1nc2ccc(C(=O)O)cc2[nH]1	12956730	QNBMELTXPLGIMF-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	
CCC(=O)[C@H]1CCCNC1	19088720	LLMKXWOGGBBSTI-ZETCQYMHSA-N	141.214	0.965	0	50	ACAA	in-vitro
CCN(C)[C@H](C)CCN	19092127	UVQPZTDUOSENTP-SSDOTTSWSA-N	130.235	0.675	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(N)cn1	19485969	IAQVUJPCFHWOGZ-UHFFFAOYSA-N	172.209	0.067	0	50	ACAA	in-vitro
CNCc1ccccc1CO	20216433	PHVGEFLKZWWBOU-UHFFFAOYSA-N	151.209	0.898	0	50	ACAA	in-vitro
C[C@]1(O)CCOC1	33961341	OLCMEOZFMPJHCK-YFKPBYRVSA-N	102.133	0.158	0	50	ACAA	in-vitro
CCN[C@@H](C)CC(=O)OCC	34925142	BFRMCOWFDUQFMA-ZETCQYMHSA-N	159.229	0.938	0	50	ACAA	in-vitro
CC(C)(C)NC[C@H]1CO1	35635752	PZMYHLFQJXHHLD-LURJTMIESA-N	129.203	0.773	0	50	ACAA	
CC(C)NC1CCNCC1	38040469	GINABUAPACIWCA-UHFFFAOYSA-N	142.246	0.736	0	50	ACAA	in-vitro
NC1CCC(=O)CC1	66327963	OTCYOBLTAQTFPW-UHFFFAOYSA-N	113.160	0.457	0	50	ACAA	in-vitro
O=c1[nH]ccn2nccc12	96516320	YORUZNSCSKMAMN-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	in-vitro
O=C(O)C1=C(C(=O)O)[C@H]2CC[C@H]1C2	100760135	DVWBKCSKPCZFDE-WHFBIAKZSA-N	182.175	0.882	0	50	ACAA	
Cc1cccc(ONN)c1	601147057	PTDNXRDEJDXXEE-UHFFFAOYSA-N	138.170	0.752	0	50	ACAA	
C[C@H](O)CCn1cnc(N)c1	685951235	QCRYKQAIVIBIOO-LURJTMIESA-N	155.201	0.236	0	50	ACAA	
Cc1cc(CC(=O)N2CC=CC2)on1	910018476	RKSCRAXSTHXUAM-UHFFFAOYSA-N	192.218	0.924	0	50	ACAA	
COC(=O)CCCn1nccn1	1772572557	NUVWDUKVKVHUHA-UHFFFAOYSA-N	169.184	0.231	0	50	ACAA	
O=C(O)[C@]12CCC[C@@]1(F)CNC2	1775956332	NWKRQBAZHJGWIC-HTQZYQBOSA-N	173.187	0.553	0	50	ACAA	
O=C1[C@H]2C[C@H]3C(=O)[C@@H]4[C@@H]1[C@H]2[C@H]43	2134791432	DQCIPBQVGZUVCY-BWVTUPHNSA-N	148.161	0.266	0	50	ACAA	
COC(=O)c1ccc(=O)oc1	74152	HHWWWZQYHPFCBY-UHFFFAOYSA-N	154.121	0.426	0	50	ACAA	in-vitro
CNC[C@@H](O)c1cccc(O)c1	113359	SONNWYBIRXJNDC-SECBINFHSA-N	167.208	0.645	0	50	ACAA	biogenic,in-man
N[C@@H](Cc1ccccc1F)C(=O)O	113791	NYCRCTMDYITATC-QMMMGPOBSA-N	183.182	0.780	0	50	ACAA	biogenic,in-vitro
COC(=O)Cc1ccccn1	404445	ORAKNQSHWMHCEY-UHFFFAOYSA-N	151.165	0.797	0	50	ACAA	in-vitro
CCn1nnc2ccccc2c1=O	990204	JWPPRPLIXXOWEL-UHFFFAOYSA-N	175.191	0.811	0	50	ACAA	
C[C@@H](CC(=O)O)[C@@H](C)C(=O)O	1620984	LQNGULJVMSGMOE-CRCLSJGQSA-N	160.169	0.818	0	50	ACAA	in-vitro
CC(=O)C[C@@H](C)C(=O)O	1711338	UZTJTTKEYGHTNM-SCSAIBSYSA-N	130.143	0.686	0	50	ACAA	in-vitro
Nc1cnc2ccccn12	5386220	RTOFMMILZZGGNS-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
NCCCSc1ncccn1	16546054	GNFBOGPCQHTJQI-UHFFFAOYSA-N	169.253	0.918	0	50	ACAA	
Nc1nc(O)cs1	16969925	BGIZWGFKUMPOAV-UHFFFAOYSA-N	116.145	0.431	0	50	ACAA	
Cc1cccc(N)n1	19075790	QUXLCYFNVNNRBE-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
O=C(O)CNC(=O)CC(F)(F)F	21960858	HCFKMHVQJRKUQJ-UHFFFAOYSA-N	185.101	0.140	0	50	ACAA	in-vitro
COC(=O)[C@H](N)CCC(C)C	69553405	ZCUUVQGLXPIZRL-SSDOTTSWSA-N	159.229	0.923	0	50	ACAA	
CN1CCC[C@]2(CCNC2)C1	81947131	XYAVBNPTWXQIAA-SECBINFHSA-N	154.257	0.692	0	50	ACAA	in-vitro
CCOC(=O)c1cccn2cnnc12	95629621	ITURZNCGIYBSAM-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	
CCCCCN1C(=O)CC(=O)NC1=O	110760187	ZQVXGEUYULCYDF-UHFFFAOYSA-N	198.222	0.645	0	50	ACAA	
C1C[C@@H]2CN(C3CNC3)C[C@@H]2C1	126248366	RWIDWPDABRKIGE-DTORHVGOSA-N	166.268	0.690	0	50	ACAA	
C[Sn](C)=O	170167349	WNVQCJNZEDLILP-UHFFFAOYSA-N	164.780	0.668	0	50	ACAA	
C=CC(=O)N[C@@H]1COCC[C@H]1OC	724904288	QTFIADUAAFBHMH-HTQZYQBOSA-N	185.223	0.093	0	50	ACAA	
C=CC(=O)N[C@@H]1CCC[C@H]1C(=O)NC	863970143	BIZLHSWQDOMEOL-HTQZYQBOSA-N	196.250	0.203	0	50	ACAA	
Cn1[nH]nnc1=N[C@@H]1C[C@H]2CCC[C@H]21	897177745	UZQQBUZHBXXZCF-BWZBUEFSSA-N	193.254	0.233	0	50	ACAA	
O=C(O)[C@@H]1CNC2(CCC2)C1	1775954728	CSZKJCOOCVANTQ-LURJTMIESA-N	155.197	0.603	0	50	ACAA	
Cc1nc2ccccc2c(=O)n1O	344363	SVWRTXYWBOQPGD-UHFFFAOYSA-N	176.175	0.942	0	50	ACAA	
CC(C)C[C@@H](N)CO	391150	VPSSPAXIFBTOHY-ZCFIWIBFSA-N	117.192	0.352	0	50	ACAA	in-vitro
OC[C@@H]1CCCN1CC1CC1	556217	VVPQQGSILHUAQR-VIFPVBQESA-N	155.241	0.853	0	50	ACAA	in-vitro
O=C(O)[C@H](O)C(Cl)(Cl)Cl	1845999	PBXLMODGBAXKQR-SFOWXEAESA-N	193.413	0.802	0	50	ACAA	
Cc1nc2ncccn2c1C(=O)O	4262672	PYCXQEIWKWWRHZ-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	in-vitro
CC[C@@H](CO)C(=O)O	5922974	ZMZQVAUJTDKQGE-BYPYZUCNSA-N	118.132	0.090	0	50	ACAA	endogenous,in-man
S=C1N[C@H]2CCCC[C@H]2N1	12363293	INYFNNKRGLROQV-OLQVQODUSA-N	156.254	0.775	0	50	ACAA	in-vitro
CC[C@H](CN)C(=O)O	13507030	HBICVCPHTYGKKD-SCSAIBSYSA-N	117.148	0.056	0	50	ACAA	in-vitro
CC(C)c1cn(CC(=O)O)nn1	13535963	WKPGRRKAOCAINH-UHFFFAOYSA-N	169.184	0.486	0	50	ACAA	
Oc1nc(Cl)nc2nc[nH]c12	17146202	WIEATFFSFYPBQD-UHFFFAOYSA-N	170.559	0.712	0	50	ACAA	in-vitro
CC[C@H]1CNCCN1C	21953066	AWZLXVAPLHUDSY-ZETCQYMHSA-N	128.219	0.300	0	50	ACAA	in-vitro
CCOC(=O)c1ccc(N)nc1	21984218	FIKVWPJKNMTBBD-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
Nc1cccc(CO)n1	38338299	YGMPMXTWKROXPP-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
Cc1c[nH]c2nc(C(=O)O)ncc12	74307739	XJPKVSVJLIXTDX-UHFFFAOYSA-N	177.163	0.965	0	50	ACAA	
COC(=O)[C@@H]1C[C@H](N)C1(C)C	74937938	VUSQBNNLIDLIBW-WDSKDSINSA-N	157.213	0.533	0	50	ACAA	in-vitro
C1CC2(C1)COCCN2	82164305	QJWGZYJFBDSKHF-UHFFFAOYSA-N	127.187	0.529	0	50	ACAA	in-vitro
Cc1ncc(F)c(N)n1	95093303	QGOGAEOIYYTKRM-UHFFFAOYSA-N	127.122	0.506	0	50	ACAA	
CC(C)O[C@@H]1OC[C@H]2CO[C@@]1(C)O2	104111068	IASFDNSPCDUDLE-CIUDSAMLSA-N	188.223	0.899	0	50	ACAA	
CCN1CC[C@@H]2NCCO[C@@H]2C1	170663891	PNEKHLPPHFHBOC-DTWKUNHWSA-N	170.256	0.069	0	50	ACAA	
C[C@]1(O)CCOC2(CCNCC2)C1	238460648	RQMXELCIEBMWEF-VIFPVBQESA-N	185.267	0.670	0	50	ACAA	
OC1(c2ncc[nH]2)CCOCC1	950756156	UZDBMDJVSKADEU-UHFFFAOYSA-N	168.196	0.408	0	50	ACAA	
CC(C)OC[C@H](N)C(C)(C)O	958528316	MKRAOJPYMBHWRP-ZETCQYMHSA-N	161.245	0.510	0	50	ACAA	
Sc1nncn1C1CCNCC1	1772718017	PAMDYZAVUSASJL-UHFFFAOYSA-N	184.268	0.491	0	50	ACAA	
O=C(O)COc1ccccn1	331908	NLVYFXLILFDECX-UHFFFAOYSA-N	153.137	0.545	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)n1cncn1	818923	AUBVNSHIGBWECH-RXMQYKEDSA-N	155.157	0.314	0	50	ACAA	
C=C(Br)C(=O)O	1757799	HMENQNSSJFLQOP-UHFFFAOYSA-N	150.959	0.980	0	50	ACAA	
CN1C(=O)NC(=O)[C@H]1c1ccccc1	2043045	BQOZLHCBLCBXOD-MRVPVSSYSA-N	190.202	0.909	0	50	ACAA	
NC(=O)n1nnc2ccccc21	2571309	UUMXWUNNKCQWHS-UHFFFAOYSA-N	162.152	0.358	0	50	ACAA	
CC(=O)N[C@H](CC(C)C)C(=O)O	3865059	WXNXCEHXYPACJF-SSDOTTSWSA-N	173.212	0.622	0	50	ACAA	endogenous,in-man
NCc1nnnn1-c1ccccc1	3866182	FYVSPIVYFAYMIZ-UHFFFAOYSA-N	175.195	0.121	0	50	ACAA	in-vitro
CS(=O)(=O)CC(=O)c1ccco1	4543057	FNOPTHIMKBKGMN-UHFFFAOYSA-N	188.204	0.507	0	50	ACAA	
CC1(C)[C@H](C(N)=O)CC[C@@]1(C)C(=O)O	5447399	NPCHNZVQOCCEIW-WKEGUHRASA-N	199.250	0.999	0	50	ACAA	in-vitro
CNCC1(C)COC1	12384497	SBEROSHQCHPJIB-UHFFFAOYSA-N	115.176	0.242	0	50	ACAA	in-vitro
N[C@@H]1CCC[C@H](O)C1	12953619	NIQIPYGXPZUDDP-RITPCOANSA-N	115.176	0.249	0	50	ACAA	in-vitro
CSc1nccc(=O)[nH]1	17946259	UYHSQVMHSFXUOA-UHFFFAOYSA-N	142.183	0.492	0	50	ACAA	in-vitro
CCc1noc([C@@H](C)N)n1	19089558	OVOVGJQTNKAODY-SCSAIBSYSA-N	141.174	0.652	0	50	ACAA	in-vitro
Nc1cc(N2CCCC2)[nH]n1	39080315	HPXYJYSRMZFPAT-UHFFFAOYSA-N	152.201	0.592	0	50	ACAA	in-vitro
NCCc1ccc[nH]1	39647756	IAZZNTYMXXEHHT-UHFFFAOYSA-N	110.160	0.516	0	50	ACAA	in-vitro
Cc1nc([C@@H]2CCCNC2)n[nH]1	48630540	LQRBMNJCBSBPDJ-SSDOTTSWSA-N	166.228	0.580	0	50	ACAA	
O=C(O)[C@@H]1CC12CCOCC2	52126673	FGFLMSPWCDFJRM-LURJTMIESA-N	156.181	0.888	0	50	ACAA	in-vitro
CC[C@H](C)N1C[C@H](C(=O)OC)CC1=O	90414422	RSYBWNDNXZMBNQ-JGVFFNPUSA-N	199.250	0.806	0	50	ACAA	in-vitro
CN1C(=O)[C@H](O)C[C@H]1c1cccnc1	95908875	XOKCJXZZNAUIQN-DTWKUNHWSA-N	192.218	0.346	0	50	ACAA	endogenous,world
COC(=O)c1cc2n(n1)CCC[C@@H]2O	96516232	UMGQLMLIZFPWRH-QMMMGPOBSA-N	196.206	0.497	0	50	ACAA	
COC(=O)[C@@H]1C[C@@H]2CC[C@H]1N2	100410912	DQASNVBNVNCIGT-RRKCRQDMSA-N	155.197	0.300	0	50	ACAA	
C[C@@H]1CC[C@H]2C(=O)NC(=O)[C@@H]2C1	100857320	YUNIXGFUHWNUIZ-FSDSQADBSA-N	167.208	0.695	0	50	ACAA	
O[C@H]1CC[C@@H]2C[C@@H]1CC[C@H]2O	103607134	ZAFAKOTZLSQTTI-OJOKCITNSA-N	156.225	0.918	0	50	ACAA	
C[C@@H](CO)N1CCC1	144141550	FVLFVONOIGORQV-LURJTMIESA-N	115.176	0.073	0	50	ACAA	
OC[C@H]1C[C@H]2CC[C@H]1N2	166855525	MSIDFMMTMCOVGX-FSDSQADBSA-N	127.187	0.119	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(Cl)C[C@@H]1C(=O)O	220405149	NVMKAMNKYMSYIQ-FBCQKBJTSA-N	192.598	0.632	0	50	ACAA	
Cn1cc(Cl)c(O)cc1=O	238545101	DKRBWOGSHHARDV-UHFFFAOYSA-N	159.572	0.744	0	50	ACAA	in-vitro
C=CC(=O)NC[C@]1(C)CCOC1	306578920	MMXFOGUFZYCFQQ-VIFPVBQESA-N	169.224	0.715	0	50	ACAA	
NCc1noc([C@@H](N)C(F)(F)F)n1	306893633	IOJJLJFBNUSWFP-GSVOUGTGSA-N	196.132	0.090	0	50	ACAA	
Cn1nc(O)n(C2CCCCC2)c1=O	606272584	QPJNTMSYPVBCKH-UHFFFAOYSA-N	197.238	0.793	0	50	ACAA	
O=C(O)[C@H]1C[C@H](n2ccnn2)C1	1536219808	GCSPYVYAFQVFLT-IZLXSQMJSA-N	167.168	0.314	0	50	ACAA	
COC[C@@](C)(CO)C[C@H](C)CO	1577174	KQWPPKFUTRANJS-DTWKUNHWSA-N	176.256	0.650	0	50	ACAA	
CCOC(=O)Cn1cnc(C)c1	1672242	PDRSVDAPBJIQNT-UHFFFAOYSA-N	168.196	0.755	0	50	ACAA	in-vitro
CCOP(=O)(CC(N)=O)OCC	1706948	QPVCUQOSWAXEOQ-UHFFFAOYSA-N	195.155	0.738	0	50	ACAA	in-vitro
N=C(N)[C@@H](O)c1ccccc1	2014683	AFXGCWGNLJLYEZ-ZETCQYMHSA-N	150.181	0.656	0	50	ACAA	
CC(=O)N1CCCC1	2146613	LNWWQYYLZVZXKS-UHFFFAOYSA-N	113.160	0.629	0	50	ACAA	in-vitro
COc1ncccc1C=O	2527298	PIFFMIDNNWOQLK-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
C[C@H](CO)C1=NCCO1	2585394	SWYMJLYPXAXHBJ-RXMQYKEDSA-N	129.159	0.044	0	50	ACAA	
O=C1NCCOc2ccccc21	4107878	FGKQHXRVPDLTDF-UHFFFAOYSA-N	163.176	0.809	0	50	ACAA	in-vitro
COC(=O)[C@H](F)C(OC)(OC)OC	4207166	OCVWVNNAUUPJJH-YFKPBYRVSA-N	196.174	0.091	0	50	ACAA	in-vitro
Cc1ccc2c(c1)nnn2CO	5418076	LZLAMHBZATZYNK-UHFFFAOYSA-N	163.180	0.690	0	50	ACAA	
COc1ccc(OC)c([C@@H](N)CO)c1	12404597	ZEXUYASSODBCDB-VIFPVBQESA-N	197.234	0.696	0	50	ACAA	
COC(=O)c1cc(N)cc2[nH]ncc12	14983029	FCLZUUYWSHYFPY-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
CC(C)n1ncc(N)n1	19090903	JMKNFBHEYCDIRE-UHFFFAOYSA-N	126.163	0.441	0	50	ACAA	in-vitro
CC1(C)CNCCCO1	20269605	ADFKBIVEFNFOFT-UHFFFAOYSA-N	129.203	0.775	0	50	ACAA	in-vitro
CCc1nn(C)cc1C(=O)O	26461596	BOQSSGWSBMZZBI-UHFFFAOYSA-N	154.169	0.681	0	50	ACAA	in-vitro
COc1cc(C(=O)O)cnc1OC	35270559	DVPUSKADCOGLKP-UHFFFAOYSA-N	183.163	0.797	0	50	ACAA	in-vitro
C[C@@H]1C(=O)C2CCN1CC2	39217045	LGOHLIRGPFPGKT-ZCFIWIBFSA-N	139.198	0.670	0	50	ACAA	
Cn1ncc(Br)n1	84308168	OEFNDZLVSBSRMG-UHFFFAOYSA-N	161.990	0.578	0	50	ACAA	in-vitro
Cn1cc(O)ccc1=O	96286978	JTZUTFHXEWRKJR-UHFFFAOYSA-N	125.127	0.091	0	50	ACAA	
O=C(O)c1cncc2c[nH]nc12	97757511	VIDRUOOHHCMNMP-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1N	118094557	QIDKPXAOMOVSBB-RULNZFCNSA-N	169.224	0.533	0	50	ACAA	
CCCCNC(=O)CCn1ccnn1	170591631	FFWGDIJEQUVYFR-UHFFFAOYSA-N	196.254	0.585	0	50	ACAA	
Cc1[nH]nc(CO)c1Br	220289440	XOPRODJLWRXSDA-UHFFFAOYSA-N	191.028	0.973	0	50	ACAA	
O=C1Nc2ccccc2C12CNC2	224283668	NZHWYOLXENRFJZ-UHFFFAOYSA-N	174.203	0.480	0	50	ACAA	
CC(C)O[C@@]1(C)C[C@H]1N	521398823	GSTCANUUSWQTAA-RQJHMYQMSA-N	129.203	0.901	0	50	ACAA	
C[C@@H](C(=O)N1CCC(=O)N1)C(C)(C)C	675070133	PYZOQGULKVLQDT-ZETCQYMHSA-N	198.266	0.932	0	50	ACAA	
N[C@H](c1ccsc1)C1(O)COC1	958527792	DQXCCLDDCUTCEY-SSDOTTSWSA-N	185.248	0.509	0	50	ACAA	
CO[C@@H]1C[C@@H](OC)C12CCNCC2	1857781017	FDIOXRJXPSHRAB-RKDXNWHRSA-N	185.267	0.790	0	50	ACAA	
O=C1CCC[C@@H]([C@@H](O)C(F)(F)F)N1	1857784141	DSRRFJNKYOXHPL-UJURSFKZSA-N	197.156	0.578	0	50	ACAA	
OCc1ccccc1O	2054	CQRYARSYNCAZFO-UHFFFAOYSA-N	124.139	0.885	0	50	ACAA	biogenic,in-man
Cc1ncc(CO)c(CO)c1O	49154	LXNHXLLTXMVWPM-UHFFFAOYSA-N	169.180	0.080	0	50	ACAA	endogenous,fda
NC[C@H](O)c1ccc(O)cc1	388198	QHGUCRYDKWKLMG-QMMMGPOBSA-N	153.181	0.384	0	50	ACAA	endogenous,world
O=C(O)c1cc(CCO)ccn1	1436098	OJHBMPKDCLVQJD-UHFFFAOYSA-N	167.164	0.315	0	50	ACAA	in-vitro
O=C1CCC(=O)N1Br	1555229	PCLIMKBDDGJMGD-UHFFFAOYSA-N	177.985	0.445	0	50	ACAA	in-vitro
C1CN[C@H](C2CCNCC2)C1	2545051	IUZGEJUVHUPYAJ-VIFPVBQESA-N	154.257	0.738	0	50	ACAA	in-vitro
CC(C)N1CC[C@H](O)C1	2556865	MYFPIRLHESHOGR-ZETCQYMHSA-N	129.203	0.461	0	50	ACAA	in-vitro
O=c1onc2cnc3ccccc3n12	2569341	LZMHWZHOZLVYDL-UHFFFAOYSA-N	187.158	0.836	0	50	ACAA	in-vitro
N[C@@H](CCC(F)(F)F)C(=O)O	4301124	KTZZIDWVKLDWBF-VKHMYHEASA-N	171.118	0.741	0	50	ACAA	in-vitro
COc1coc(C(=O)O)c1OC	4342583	ISUWROBNPKRAPG-UHFFFAOYSA-N	172.136	0.995	0	50	ACAA	
CCc1nc(CO)no1	19089875	RGTPYSSBXLVYCU-UHFFFAOYSA-N	128.131	0.124	0	50	ACAA	in-vitro
CN1CCC[C@@H]1CN	19737032	JUFKJRCMBLLXNH-ZCFIWIBFSA-N	114.192	0.039	0	50	ACAA	in-vitro
c1cc(CN2CCOCC2)ccn1	20283668	XEVBJIMAQAPHBB-UHFFFAOYSA-N	178.235	0.914	0	50	ACAA	in-vitro
CC(=O)[C@@H]1CCCCN1	22015038	SHTKZOSFNVMLJZ-ZETCQYMHSA-N	127.187	0.718	0	50	ACAA	in-vitro
N=C(N)S/C=C\C(=O)O	28235660	QEYNZJBVNYDZKZ-UPHRSURJSA-N	146.171	0.211	0	50	ACAA	in-vitro
C[C@H](CO)C[C@@H](C)CO	43763721	ZJWDJIVISLUQQZ-KNVOCYPGSA-N	132.203	0.633	0	50	ACAA	
CCCc1nc(N)no1	49584960	FGVPQJAXBWVEOO-UHFFFAOYSA-N	127.147	0.604	0	50	ACAA	in-vitro
NC[C@@H]1CCC[C@H](O)C1	70038098	WFTIZANRIDXCBN-RQJHMYQMSA-N	129.203	0.496	0	50	ACAA	
C1CC[C@]2(CCNC2)OC1	95093126	ITHSHNHWJCXQNR-MRVPVSSYSA-N	141.214	0.919	0	50	ACAA	in-vitro
O=C1NC(=O)[C@@H]2CC=CC[C@@H]12	97056130	CIFFBTOJCKSRJY-PHDIDXHHSA-N	151.165	0.225	0	50	ACAA	endogenous,in-man
N[C@H]1[C@@H](CO)[C@H]2C=C[C@H]1C2	117833163	PDEGCYLJROJFDB-DKXJUACHSA-N	139.198	0.128	0	50	ACAA	
N[C@H](C(=O)O)[C@H]1C[C@@H]2C[C@@H]2C1	575593358	CGZXFSSOWGGUPN-VZFHVOOUSA-N	155.197	0.444	0	50	ACAA	
Cn1nccc1C=C1CNC1	1535421467	NSUMXIYJRASEJD-UHFFFAOYSA-N	149.197	0.407	0	50	ACAA	
O=C(O)[C@@H]1CO[C@@H](Cn2cccn2)C1	1772717853	BLNDKKZDAQYHJR-JGVFFNPUSA-N	196.206	0.373	0	50	ACAA	
NC1(C(=O)O)CCCC1	1234	NILQLFBWTXNUOE-UHFFFAOYSA-N	129.159	0.343	0	50	ACAA	in-vivo
CN(C)C(=O)Oc1ccc[n+](C)c1	2009	RVOLLAQWKVFTGE-UHFFFAOYSA-N	181.215	0.572	0	50	ACAA	fda
CC(=O)Nc1ccnc(O)n1	154522	IJCKBIINTQEGLY-UHFFFAOYSA-N	153.141	0.141	0	50	ACAA	in-vitro
CC(=O)Oc1ccccc1C(N)=O	404835	KGHXFBVYXDFJGG-UHFFFAOYSA-N	179.175	0.711	0	50	ACAA	
CC[C@H](C)[C@@H]1NC(=O)NC1=O	449363	ZUYPRBNQYTZYIK-WHFBIAKZSA-N	156.185	0.241	0	50	ACAA	
CN(C)CCC(=O)O	1677413	JMOXSQYGVIXBBZ-UHFFFAOYSA-N	117.148	0.023	0	50	ACAA	in-vitro
O=C(O)CCC(=O)C1CC1	2378778	ISZLFKWEBSKHTO-UHFFFAOYSA-N	142.154	0.830	0	50	ACAA	
OC1CN(Cc2ccccc2)C1	2571461	JOXQHYFVXZZGQZ-UHFFFAOYSA-N	163.220	0.863	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCC[C@@H]1O	4202314	SNKAANHOVFZAMR-WDSKDSINSA-N	144.170	0.622	0	50	ACAA	in-vitro
COCCNCc1nccn1C	4243960	BMTPEUPHUQKYSP-UHFFFAOYSA-N	169.228	0.156	0	50	ACAA	
CCN1CCC[C@@H](CNC)C1	11888616	CWENJDZQKVBYRM-VIFPVBQESA-N	156.273	0.938	0	50	ACAA	in-vitro
CN[C@H](Cc1ccccc1)C(=O)O	12954903	SCIFESDRCALIIM-SECBINFHSA-N	179.219	0.902	0	50	ACAA	biogenic,in-man
CCOC(=O)c1cnoc1O	18217813	NLSRQXPNVWEMFC-UHFFFAOYSA-N	157.125	0.557	0	50	ACAA	in-vitro
Cc1nccn1C[C@H](C)C(=O)O	19702103	BJAINAMYPIMBFX-LURJTMIESA-N	168.196	0.912	0	50	ACAA	in-vitro
NC1CCN([C@@H]2CCC[C@@H]2O)CC1	37689489	KSEWRJQNDCCSEU-ZJUUUORDSA-N	184.283	0.323	0	50	ACAA	
COC(=O)n1n[n+]([O-])c2ccccc21	38301838	FJAORCXXKUNDMQ-UHFFFAOYSA-N	193.162	0.284	0	50	ACAA	
C1CSC[C@@H](c2nnn[nH]2)O1	86986083	YULIKEGKEKAMCN-BYPYZUCNSA-N	172.213	0.004	0	50	ACAA	
COC(=O)c1[nH]cc(C=O)c1C	166212086	WUVDPBGFXRDGMJ-UHFFFAOYSA-N	167.164	0.922	0	50	ACAA	in-vitro
CC1(C)CC[C@@H](C(N)=O)CN1	215384681	QGFFFLASUGAPDM-ZCFIWIBFSA-N	156.229	0.250	0	50	ACAA	
O=C(O)C1(n2cccn2)CCC1	221133983	ZYVKQFYWVKXQGD-UHFFFAOYSA-N	166.180	0.847	0	50	ACAA	
CN1CCNC[C@H](COCC2CC2)C1	238317911	OEQDNZGLDJRVAV-NSHDSACASA-N	198.310	0.564	0	50	ACAA	
COC(=O)[C@@H](N)[C@H]1C[C@@H]2C[C@@H]2C1	704162134	SXMGDUQTTGYION-YWIQKCBGSA-N	169.224	0.533	0	50	ACAA	
CN1C(=O)C(C)(C)NC1=S	392790	YMJPIIZFIQCDRB-UHFFFAOYSA-N	158.226	0.112	0	50	ACAA	
N[C@H](CCCCCC(=O)O)C(=O)O	2567644	YOFPFYYTUIARDI-ZCFIWIBFSA-N	189.211	0.433	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@@H](C(=O)OC)C1	3639439	SQFQEQDRLAZVJQ-KNVOCYPGSA-N	186.207	0.749	0	50	ACAA	in-vitro
Sc1nncs1	5226028	JLAMDELLBBZOOX-UHFFFAOYSA-N	118.186	0.827	0	50	ACAA	in-vitro
Nc1cc(-n2cnnn2)ccc1F	9879568	SWUDDHHJYLWCJV-UHFFFAOYSA-N	179.158	0.384	0	50	ACAA	in-vitro
CCOC(=O)CNCc1ccccn1	12956829	UCSBXEQEHOOKHG-UHFFFAOYSA-N	194.234	0.734	0	50	ACAA	in-vitro
O=C(O)C(=O)c1c[nH]c2ncccc12	14985034	XKRQAICSWGTWRE-UHFFFAOYSA-N	190.158	0.830	0	50	ACAA	in-vitro
Nc1cnc(C2CC2)cn1	18854801	QGPDJOYNWDQAHO-UHFFFAOYSA-N	135.170	0.936	0	50	ACAA	
c1cc2c(o1)CCNC2	19408305	CNXFGNVBRLEVBD-UHFFFAOYSA-N	123.155	0.925	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)Cc1cccc(O)c1	22067417	VYYPEVTYONMYNH-VIFPVBQESA-N	195.218	0.435	0	50	ACAA	in-vitro
C1CCN(C[C@@H]2CNCCO2)C1	34332140	GMGVKXVKOAWGME-VIFPVBQESA-N	170.256	0.071	0	50	ACAA	in-vitro
CCc1ccnc(N)n1	34333233	JEXFHPIOWFXDCH-UHFFFAOYSA-N	123.159	0.621	0	50	ACAA	
O=C(O)C1=CCCOC1	34354022	KZYJYFKCCFWQQU-UHFFFAOYSA-N	128.127	0.418	0	50	ACAA	in-vitro
CCC/C=C\C(N)=O	43732575	BZEUYEFVVDTLOD-PLNGDYQASA-N	113.160	0.828	0	50	ACAA	
C[C@@H]1NC[C@@H](C)N[C@@H]1C	117626161	OMEMBAXECFIRSG-DSYKOEDSSA-N	128.219	0.345	0	50	ACAA	
F[C@H]1CNCC[C@H]1N1CCCC1	117727151	MVMMIILUFKFCNK-DTWKUNHWSA-N	172.247	0.782	0	50	ACAA	
CN(C)C(=O)[C@H](CO)c1ccccc1	238311791	NZEZYCMMBLIPHG-SNVBAGLBSA-N	193.246	0.851	0	50	ACAA	
O=C1N[C@H]2C3[C@H]4C=CC(C=C[C@@H]34)[C@H]12	254524319	MWRCOYWVZAPHAG-DSEMMDLNSA-N	173.215	0.719	0	50	ACAA	
O[C@H]1CNCC2(CCCC2)C1	257913261	ASUPKTARQKYDFX-MRVPVSSYSA-N	155.241	0.901	0	50	ACAA	
CN[C@H]1C[C@@H](C(=O)OC)C1	521399040	CWZJMWXUQISDJG-OLQVQODUSA-N	143.186	0.157	0	50	ACAA	
OC[C@@H]1C[C@H]2CC[C@H]1[C@H]1CNC[C@H]21	601012435	ISDLPZBLTGRBLB-RCZSTQMZSA-N	181.279	0.860	0	50	ACAA	
Cn1cnc2c1CC(=O)OC2	601014818	TUCWBYKSROIMBB-UHFFFAOYSA-N	152.153	0.019	0	50	ACAA	
CC(C)OCn1cnc(N)c1	685951289	WLWODMMAIQVETJ-UHFFFAOYSA-N	155.201	0.848	0	50	ACAA	
Nc1cn(C(F)F)ccc1=O	685951348	IDWSIROCKLYERB-UHFFFAOYSA-N	160.123	0.826	0	50	ACAA	
C=CC(=O)N1C[C@@H](C)O[C@@H](COC)C1	952884772	NUVLQCBYBKUOMP-RKDXNWHRSA-N	199.250	0.435	0	50	ACAA	
O=C(O)c1cc2n(c1)CCCNC2=O	1857779233	KLMLWJJFDIRDFJ-UHFFFAOYSA-N	194.190	0.320	0	50	ACAA	
N=c1nc2c(c[nH]1)[C@H]1CCC[C@@H](C2)N1	1857779937	BXHZRYWAXDRALH-POYBYMJQSA-N	190.250	0.628	0	50	ACAA	
C[C@H]1OC2(CN)CC1C2	1857779979	PKEAFHBUZASMIQ-GRQBKTHUSA-N	127.187	0.513	0	50	ACAA	
CNC[C@H](O)c1cccc(O)c1	113355	SONNWYBIRXJNDC-VIFPVBQESA-N	167.208	0.645	0	50	ACAA	endogenous,fda
O=C(O)c1cc[nH]c1	2570110	DOYOPBSXEIZLRE-UHFFFAOYSA-N	111.100	0.713	0	50	ACAA	in-vitro
C[C@H]1CC=CCC1(CO)CO	4578677	OTRKULZGGPEGEA-QMMMGPOBSA-N	156.225	0.944	0	50	ACAA	
CCOC(=O)[C@@]1(C)CCOC1=O	4582505	ULLFIHABLDWXKW-MRVPVSSYSA-N	172.180	0.503	0	50	ACAA	
COc1ccncc1C=O	8698257	QWUFIMUCFQUBOT-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	
O[C@H]1CCCN(C2CCNCC2)C1	12343449	NNQUIJQEUBAMTA-JTQLQIEISA-N	184.283	0.195	0	50	ACAA	in-vitro
Nc1ncns1	16977388	VJHTZTZXOKVQRN-UHFFFAOYSA-N	101.134	0.120	0	50	ACAA	in-vitro
Oc1ccc(Br)nn1	17003224	XLAKVMDAMKGUET-UHFFFAOYSA-N	174.985	0.945	0	50	ACAA	in-vitro
CC(C)Cc1cc(C(=O)O)nc(N)n1	19088505	WHKPTEJDEXIZAF-UHFFFAOYSA-N	195.222	0.956	0	50	ACAA	in-vitro
COC(=O)CC(=O)c1ccncc1	20216188	KJDIWFXVVDOKCM-UHFFFAOYSA-N	179.175	0.827	0	50	ACAA	in-vitro
CCNCCNCC(F)(F)F	22466851	VIMDLHLDHJYTIX-UHFFFAOYSA-N	170.178	0.748	0	50	ACAA	
CCCO[C@H](C)CN	29865966	ZYSOCEMLXONWAC-ZCFIWIBFSA-N	117.192	0.760	0	50	ACAA	in-vitro
O=C1CCn2cncc21	38325703	ARGGKVFNNQUZPX-UHFFFAOYSA-N	122.127	0.470	0	50	ACAA	in-vitro
c1cnn(C[C@@H]2CCCNC2)c1	43472070	QLVBYKCAAHNALM-SECBINFHSA-N	165.240	0.883	0	50	ACAA	
NCc1ccc(OC2COC2)cc1	71792973	DJBYTGDFBZCFDU-UHFFFAOYSA-N	179.219	0.923	0	50	ACAA	in-vitro
CCOC1CCNCC1	88243217	OYHQAXYDSYSGEI-UHFFFAOYSA-N	129.203	0.775	0	50	ACAA	
O=C1CC(O)=CO1	100235341	CAYLASZFTXTSJI-UHFFFAOYSA-N	100.073	0.333	0	50	ACAA	
O[C@@H]1[C@H]2CCO[C@H]2C12CCC2	238853929	LRQQASQAUCLTNF-BWZBUEFSSA-N	154.209	0.936	0	50	ACAA	in-vitro
CC(C)CNC(=O)N[C@@H]1CCCNC1	257948909	AIIKJMXPUDEFIR-SECBINFHSA-N	199.298	0.694	0	50	ACAA	
C[C@H](CS(N)(=O)=O)C(C)(C)C	259533130	BEZNNDHIMNBMSY-ZCFIWIBFSA-N	179.285	0.957	0	50	ACAA	
CC(=O)N1CCCOC[C@H]1C	306292245	RYKXZBSKWURBOJ-SSDOTTSWSA-N	157.213	0.644	0	50	ACAA	
COC(=O)[C@@]1(F)CNC[C@@H]1C1CC1	689480770	FIZMHYWWYFOCDY-VXNVDRBHSA-N	187.214	0.497	0	50	ACAA	
FC(F)(F)c1nc(C2CNC2)no1	885610830	XOVUNVBCGKHIGQ-UHFFFAOYSA-N	193.128	0.775	0	50	ACAA	
CCC[C@@H](N)[C@]1(O)CCOC1	958527627	BVIRDWDCFOPMHF-SFYZADRCSA-N	159.229	0.265	0	50	ACAA	
CC1(C)C[C@H](C(=O)O)CNC1=O	1775954783	JAWKYDVJXGWZJG-YFKPBYRVSA-N	171.196	0.233	0	50	ACAA	
CP(C)(=O)c1cc[nH]c(=N)n1	1887602824	QWFNUVTULNOSKG-UHFFFAOYSA-N	171.140	0.137	0	50	ACAA	
Nc1nnc2c(n1)CCCC2	528478	KXHIWWKCYUHDPK-UHFFFAOYSA-N	150.185	0.333	0	50	ACAA	in-vitro
N[C@@H](CO)COCc1ccccc1	4977740	ZJUOMDNENVWMPL-JTQLQIEISA-N	181.235	0.523	0	50	ACAA	in-vitro
CC[C@H](CO)OC	5651468	IPUDBCXGMBSQGH-RXMQYKEDSA-N	104.149	0.404	0	50	ACAA	in-vitro
N=c1sccn1CC(=O)O	6162602	UGZFQKKKGOPZMG-UHFFFAOYSA-N	158.182	0.114	0	50	ACAA	in-vitro
CC(C)[C@@H](CN)N(C)C	22921523	DJVWTEQJNMZOQF-SSDOTTSWSA-N	130.235	0.531	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCc2cncn2C1	38973498	SKHKESZMMHHOIE-ZETCQYMHSA-N	180.207	0.619	0	50	ACAA	in-vitro
CCOC(=O)c1ncccn1	39057599	PYFMAAFCQDFHJX-UHFFFAOYSA-N	152.153	0.653	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCN(C)C(=O)C1	40546582	ZIGPNSLHHPMBKK-ZCFIWIBFSA-N	171.196	0.028	0	50	ACAA	
CC(C)(C)OC(=O)N1CC[C@@H]2NC[C@H]21	95630795	WFUBKOZDTGFCJO-JGVFFNPUSA-N	198.266	0.968	0	50	ACAA	in-vitro
CCOC(=O)c1cnc2cccnn12	95835969	VXKOJJIHJFBXSC-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	
O=C(O)[C@H]1CCC[C@@H](CO)C1	143220004	HUBFEJLVQNDNKY-RQJHMYQMSA-N	158.197	0.870	0	50	ACAA	
C1COC2(C[C@@H]3O[C@@H]3C2)O1	514287138	UVCABEDLUSSYQX-OLQVQODUSA-N	142.154	0.291	0	50	ACAA	
O=C1OCCN1CCCN1CCCC1	685973020	JHAQRNRLNHGVBM-UHFFFAOYSA-N	198.266	0.925	0	50	ACAA	
C=CC(=O)N1C[C@@H]2[C@@H]3COC[C@@H]3[C@H]2C1	888098985	ZJAUYYOPNRSGGC-AATLWQCWSA-N	193.246	0.523	0	50	ACAA	
CC(C)[C@@H](N)[C@@]1(O)CCOC1(C)C	958527707	FCFMZYWFCDVSNY-SCZZXKLOSA-N	187.283	0.900	0	50	ACAA	
CC(=O)N1C(=O)c2ccccc2C1=O	103178	INZUQGFQRYAKQQ-UHFFFAOYSA-N	189.170	0.829	0	50	ACAA	
Nc1cc(N)cc(C(=O)O)c1	388096	UENRXLSRMCSUSN-UHFFFAOYSA-N	152.153	0.549	0	50	ACAA	in-vitro
O=C(O)Cc1cc(O)ccc1O	388428	IGMNYECMUMZDDF-UHFFFAOYSA-N	168.148	0.725	0	50	ACAA	endogenous,in-man
CCOC(=O)N1CCOCC1	393697	RTBBWCJKGBZVGL-UHFFFAOYSA-N	159.185	0.475	0	50	ACAA	in-vitro
CC1=CC(=O)OC1	835242	ZZEYQBNQZKUWKY-UHFFFAOYSA-N	98.101	0.490	0	50	ACAA	in-vitro
c1cncc(N2CCNCC2)c1	1602963	DNDJHEWLYGJJCY-UHFFFAOYSA-N	163.224	0.491	0	50	ACAA	in-vitro
CC(C)[C@H](N)C(=O)NC(C)(C)C	2561140	SIZVNUMWTAXYAR-ZETCQYMHSA-N	172.272	0.884	0	50	ACAA	in-vitro
CC(=O)Cc1cccc[n+]1C	5495290	NZEYPZBAYANCFD-UHFFFAOYSA-N	150.201	0.643	0	50	ACAA	
Cc1cncc(N)c1	8698082	JXUWZXFVCBODAN-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
CC(C)CN1C[C@@H](C(=O)O)CCC1=O	12382258	PWVSYCMYQAMHKP-QMMMGPOBSA-N	199.250	0.966	0	50	ACAA	in-vitro
O=C(O)c1ccccc1-n1cnnc1	14988483	PFRSCKSDWKIZSR-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
CCOc1cc(N)nc(OCC)n1	19092191	AMNVBQPYABXDIE-UHFFFAOYSA-N	183.211	0.856	0	50	ACAA	in-vitro
COCCN(CCN)Cc1ccco1	32009650	UPDXYDHHQYTRFH-UHFFFAOYSA-N	198.266	0.687	0	50	ACAA	
C[C@H]1CCNC(=O)C1	34236406	PTSGHGGLRADEFP-YFKPBYRVSA-N	113.160	0.533	0	50	ACAA	in-vitro
O=C(O)c1cc2cncnc2[nH]1	35269905	HHZKYTGSMOMGOQ-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)C1CNC1	39088008	DYEPMFDUWLPBKL-UHFFFAOYSA-N	157.213	0.548	0	50	ACAA	in-vitro
NCc1nc2ncccc2o1	71477381	OJONPNRQKNBETI-UHFFFAOYSA-N	149.153	0.682	0	50	ACAA	
O=C(O)c1cccc2nncn12	84329941	OEIZLOMSYUPULT-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
OC1CC(F)C1	95643045	GSESEWCACAKURA-UHFFFAOYSA-N	90.097	0.479	0	50	ACAA	in-vitro
Cc1cc(=O)cc(C)n1O	205673216	ZYEPOGQVHOGRMR-UHFFFAOYSA-N	139.154	0.702	0	50	ACAA	
C1CC2(C1)CN[C@H]1COC[C@H]12	299805306	HSHQTJIPOQZBLR-SFYZADRCSA-N	153.225	0.775	0	50	ACAA	
N[C@@H]1C[C@@H]2CSC[C@H](C1)C2=O	1875360030	WZEYISFJJBWPAO-KVSKUHBBSA-N	171.265	0.656	0	50	ACAA	
NC(=O)NC(=O)Cc1ccccc1	1916	XPFRXWCVYUEORT-UHFFFAOYSA-N	178.191	0.424	0	50	ACAA	world
CCn1nc(C)cc1C(=O)O	120520	VFMGOJUUTAPPDA-UHFFFAOYSA-N	154.169	0.910	0	50	ACAA	in-vitro
NC1=NCCN1c1ccccc1	139150	DILMDBKVKPVPRX-UHFFFAOYSA-N	161.208	0.821	0	50	ACAA	
COC(=O)[C@H]1CCCC1=O	388424	PZBBESSUKAHBHD-YFKPBYRVSA-N	142.154	0.529	0	50	ACAA	in-vitro
NC[C@@H](CO)Cc1cccs1	11978332	CGPMMCUNQQDJFP-ZETCQYMHSA-N	171.265	0.858	0	50	ACAA	in-vitro
CNC[C@@H](C)OC	13568036	ARJYMGOQJFRJEF-RXMQYKEDSA-N	103.165	0.241	0	50	ACAA	in-vitro
CNC[C@H]1CCCN(CCOC)C1	19088917	PJCPPFOHZHGUJK-SNVBAGLBSA-N	186.299	0.564	0	50	ACAA	in-vitro
CCN(CC)C(=O)C(C)(C)N	19672480	VYDKPCCQVZSPRA-UHFFFAOYSA-N	158.245	0.592	0	50	ACAA	in-vitro
COc1ccccc1C[C@@H](N)CO	20268029	RANUGARSDWUCCI-SECBINFHSA-N	181.235	0.557	0	50	ACAA	
CC[C@@H](N)c1nc(C)no1	35411469	RRHJAYOVZXARSL-RXMQYKEDSA-N	141.174	0.788	0	50	ACAA	
CC(C)C[C@H](CN)C(=O)O	40710637	IAXQYBCPMFDMOJ-ZCFIWIBFSA-N	145.202	0.692	0	50	ACAA	in-vitro
Cc1nnsc1C(N)=S	43224420	ZNIKJUXFSUEJEO-UHFFFAOYSA-N	159.239	0.481	0	50	ACAA	
CC(=O)N[C@H](CC(F)(F)F)C(=O)O	69552818	BCCRZHTXNJUSFS-SCSAIBSYSA-N	199.128	0.528	0	50	ACAA	
NCCNCC1CCC1	83838651	FIRLCTHCXDXULJ-UHFFFAOYSA-N	128.219	0.335	0	50	ACAA	
C1CNC[C@@]2(C1)CCO2	85221609	ORIDQWJOJCVWHY-SSDOTTSWSA-N	127.187	0.529	0	50	ACAA	
CON(C)C(=O)c1ccncn1	118603214	AZOOOOYRFMRYFE-UHFFFAOYSA-N	167.168	0.110	0	50	ACAA	
C=CC(=O)N[C@@H]1CCN2CCC[C@@H]2C1	157613665	OPZVBKMZBVSPTA-NXEZZACHSA-N	194.278	0.915	0	50	ACAA	
Nc1ncc(C2(O)CCNCC2)s1	159801751	BNDSTVWYIAIBCZ-UHFFFAOYSA-N	199.279	0.296	0	50	ACAA	
N[C@@H]1COC[C@H]1OCc1ccccc1	252532922	FLOAQOCISFKVAN-GHMZBOCLSA-N	193.246	0.929	0	50	ACAA	
N=C1NN=CCCCC=NN1	709911247	UJEKIHYLUFSMRH-UHFFFAOYSA-N	153.189	0.256	0	50	ACAA	
Cn1c(=O)c(=O)n(C)c2ccccc21	15173	MXWJILNOXSNALO-UHFFFAOYSA-N	190.202	0.237	0	50	ACAA	
N=C(N)NCc1ccco1	494410	KJLXPGOZRJYNKL-UHFFFAOYSA-N	139.158	0.263	0	50	ACAA	in-vitro
COC(=O)c1cc(OC)nc(OC)n1	1571531	YAJNNHOWKMREOO-UHFFFAOYSA-N	198.178	0.280	0	50	ACAA	in-vitro
NCCCCCCO	1592422	SUTWPJHCRAITLU-UHFFFAOYSA-N	117.192	0.498	0	50	ACAA	biogenic,in-vitro
Nc1ccnc2nc[nH]c12	1696773	WVUMWAQTSDFVGS-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
CSc1nnc(C(F)(F)F)n1N	2565107	HUFJPELXLLYBSQ-UHFFFAOYSA-N	198.173	0.733	0	50	ACAA	in-vitro
CCOC(=O)CC(N)=S	4218148	IBHOWDPRDYMIMO-UHFFFAOYSA-N	147.199	0.226	0	50	ACAA	in-vitro
Cn1[nH]c(=O)c2ccccc21	5543342	ONNIFDMRZCMQQM-UHFFFAOYSA-N	148.165	0.867	0	50	ACAA	in-vivo
Oc1ccc(C2=NCCCN2)c(O)c1	5568251	JQIKJQQTYBCUOE-UHFFFAOYSA-N	192.218	0.838	0	50	ACAA	
c1csc(N2CCOCC2)n1	16546154	QHSGLIXDBAERBR-UHFFFAOYSA-N	170.237	0.980	0	50	ACAA	in-vitro
COC(=O)[C@@H](C)C[C@@H](C)C(=O)OC	17917118	LQLYZPTVIYLWPB-KNVOCYPGSA-N	188.223	0.995	0	50	ACAA	
c1ncc2cn[nH]c2n1	18045409	QUKPALAWEPMWOS-UHFFFAOYSA-N	120.115	0.353	0	50	ACAA	
COc1ncc(C=O)s1	39061306	XTXZVLUCJBYWFC-UHFFFAOYSA-N	143.167	0.964	0	50	ACAA	
COC(=O)[C@@](C)(N)C(C)C	39372981	OQQLWOQWKDIFEB-ZETCQYMHSA-N	145.202	0.533	0	50	ACAA	
CS(=O)(=O)N1CC=CCCC1	43199293	LFJBVDCRAXVWMG-UHFFFAOYSA-N	175.253	0.598	0	50	ACAA	
Cc1cc(N)nc(N2CCCC2)n1	50845178	DMTHAPGLGQMHGT-UHFFFAOYSA-N	178.239	0.967	0	50	ACAA	in-vitro
CCN1C[C@@H]2C[C@@H]1CN2	100235266	JHJSEBFGEBLLQN-NKWVEPMBSA-N	126.203	0.052	0	50	ACAA	
CO[C@H]1C[C@H](C(=O)O)C1	102237478	PRADZEMZRCCINO-SYDPRGILSA-N	130.143	0.496	0	50	ACAA	
O=C(O)[C@H]1[C@@H]2C[C@@H]3[C@@H](C2)OC(=O)[C@@H]13	104209273	HAQPSNHNVBEWRO-BNWJMWRWSA-N	182.175	0.269	0	50	ACAA	
O=C(N[C@H]1CCOC1)[C@@H]1CCCOC1	170687759	DHCCPHBSFQIGKW-BDAKNGLRSA-N	199.250	0.318	0	50	ACAA	
CN[C@H](CC(N)=O)C(F)(F)F	215397990	FRSVBXSYZSVJSI-GSVOUGTGSA-N	170.134	0.012	0	50	ACAA	
CC(=O)OC12CC(C(=O)O)(C1)C2	238134997	LFEBEDJATCFMRD-UHFFFAOYSA-N	170.164	0.557	0	50	ACAA	
CC1(C)[C@@H](CO)CC12OCCO2	238206615	USJMAMULBIDRRV-SSDOTTSWSA-N	172.224	0.768	0	50	ACAA	
O=C1C[C@@H](CC2CCNCC2)C(=O)N1	1772717952	MDGGQHJVFZDLJD-MRVPVSSYSA-N	196.250	0.039	0	50	ACAA	
Oc1n[nH]c2c1CCC2	270745	SACPALZHGDYLNH-UHFFFAOYSA-N	124.143	0.604	0	50	ACAA	
CC[C@H](C)[C@@H](NC(C)=O)C(N)=O	399502	WFBXRBMLCXMBBM-CAHLUQPWSA-N	172.228	0.023	0	50	ACAA	
OCCCc1cnoc1	2559655	UAJXYTTYMXWESL-UHFFFAOYSA-N	127.143	0.600	0	50	ACAA	in-vitro
CC(C)[C@H]1COC(=O)N1	4262265	YBUPWRYTXGAWJX-RXMQYKEDSA-N	129.159	0.751	0	50	ACAA	in-vitro
O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O	11535935	NIDNOXCRFUCAKQ-RNGGSSJXSA-N	182.175	0.594	0	50	ACAA	
Cc1cccnc1C1(O)CCNCC1	13564019	AVFMWCMJJZNQDA-UHFFFAOYSA-N	192.262	0.961	0	50	ACAA	
C[C@@H]1N[C@H](C)[C@@H](C)N[C@@H]1C	19799710	ICGDKKACLISIAM-XUTVFYLZSA-N	142.246	0.733	0	50	ACAA	
CC[C@H]1CCCCN1C(=O)C(=O)O	20204673	WOLBDXZFJZWYIC-ZETCQYMHSA-N	185.223	0.862	0	50	ACAA	
COc1ccc2nc(N)nnc2c1	21304073	YAKVLBOGYKAJEH-UHFFFAOYSA-N	176.179	0.616	0	50	ACAA	in-vitro
CNCc1n[nH]c2c1CCC2	26545506	PTIKSLFKWXZDSH-UHFFFAOYSA-N	151.213	0.618	0	50	ACAA	in-vitro
CNc1ncc[nH]1	32190964	ZYXHZCQMCOVXJW-UHFFFAOYSA-N	97.121	0.451	0	50	ACAA	
NNc1ccc2c(c1)COCOC2	33947786	MTNORRSRIJVURC-UHFFFAOYSA-N	180.207	0.977	0	50	ACAA	in-vitro
CC(=O)c1cncn1C	34475610	DARZKTBWZJGBSD-UHFFFAOYSA-N	124.143	0.623	0	50	ACAA	in-vitro
NC(=O)[C@H]1CCN1Cc1ccccc1	34568220	NYSSYUHBYRIDQA-SNVBAGLBSA-N	190.246	0.746	0	50	ACAA	in-vitro
C[C@@]1(CO)CCC(=O)O1	43763420	KZRFDSUTMHKFOX-LURJTMIESA-N	130.143	0.074	0	50	ACAA	
Cc1ccc(C[C@H](N)C(=O)O)cn1	82396624	GDSXXYKEDGEVSD-QMMMGPOBSA-N	180.207	0.344	0	50	ACAA	
CCN(C)C(OC)OC	91675748	XYGTTXYQUMEHDB-UHFFFAOYSA-N	133.191	0.515	0	50	ACAA	
COC(=O)[C@H]1CNCC(F)(F)C1	95627137	VVHLPPLZWIWHPY-RXMQYKEDSA-N	179.166	0.404	0	50	ACAA	in-vitro
NCC1CC2(COC2)C1	95630856	WSYVSHRXSUYFFB-UHFFFAOYSA-N	127.187	0.372	0	50	ACAA	in-vitro
Brc1cncc2nncn12	95830982	CTDOUHOODJJYQH-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	
OCc1cc(F)c(CO)cc1F	114018189	HZJCZHYTWNLVRT-UHFFFAOYSA-N	174.146	0.949	0	50	ACAA	
NCCOc1cccc(O)c1	116171918	RKQYPSBLKLOZDB-UHFFFAOYSA-N	153.181	0.730	0	50	ACAA	
C[C@@H]1NCC[C@@H]1N(C)C	199676307	RFCFJJAUESUTQG-BQBZGAKWSA-N	128.219	0.298	0	50	ACAA	in-vitro
COC(C[C@H]1CCCNC1)OC	238340900	QLCWETXPKXSRFR-MRVPVSSYSA-N	173.256	0.995	0	50	ACAA	
COc1ccc2nnc(C(=O)O)n2c1	238384352	LEQWLBHTTIATBR-UHFFFAOYSA-N	193.162	0.436	0	50	ACAA	
CN(C)[C@H]1C[C@@H](CO)C1	306426656	AUUKYXJUVPYSCS-KNVOCYPGSA-N	129.203	0.319	0	50	ACAA	
CO[C@H]1CN(C)[C@](C)(CO)C1	536948712	LNMFOZBPICUCEW-SFYZADRCSA-N	159.229	0.088	0	50	ACAA	
N[C@@H]1COC2(CCOCC2)C1	575508819	OXRITFOOHSPBEB-ZETCQYMHSA-N	157.213	0.283	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2CNC[C@H]1C2	1772717396	YQOVXGBTMJWJPD-XVMARJQXSA-N	155.197	0.317	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2C[C@H]2[C@H]2C[C@H]21	1857778423	IIPVWAVONZUJBK-GGTDAZAQSA-N	138.166	0.973	0	50	ACAA	
O=C(O)C(C(=O)O)[C@H]1C=CCC1	31223	SHRHINXZYCBOBA-YFKPBYRVSA-N	170.164	0.738	0	50	ACAA	
COC(=O)c1cc(C)cc(=O)o1	107446	SPRJFRZJUCOGBC-UHFFFAOYSA-N	168.148	0.735	0	50	ACAA	
CNCc1cnn(C)c1C	2388747	GVBFGLTZOPGOSB-UHFFFAOYSA-N	139.202	0.448	0	50	ACAA	in-vitro
N[C@@H](Cc1nccs1)C(=O)O	2539413	PXFXXRSFSGRBRT-BYPYZUCNSA-N	172.209	0.098	0	50	ACAA	in-vitro
CCOC(=O)CC(C)(C)O	5650545	HKEDUIGHSRRIKD-UHFFFAOYSA-N	146.186	0.711	0	50	ACAA	in-vitro
N[C@H]1C(=O)Nc2cc(F)ccc21	15635548	VLZOVMFWVXRIEM-SSDOTTSWSA-N	166.155	0.778	0	50	ACAA	in-vitro
CC[C@H](N)c1ncnn1CC	19092968	DEJVXGNMEHLRIV-LURJTMIESA-N	154.217	0.708	0	50	ACAA	in-vitro
Cc1nc(CO)n(C)c1C	21953232	URGOUROOMPQDGO-UHFFFAOYSA-N	140.186	0.529	0	50	ACAA	in-vitro
NC(=O)c1ccc(F)c(N)c1	21953377	YTQWZYHHAPTFQH-UHFFFAOYSA-N	154.144	0.507	0	50	ACAA	in-vitro
CCOC(=O)c1cc(N)n(C)n1	26466505	KTRQSZBRYRHIKL-UHFFFAOYSA-N	169.184	0.179	0	50	ACAA	in-vitro
CC(=O)c1nccn1C	34275870	IZVOHCMELOUFRA-UHFFFAOYSA-N	124.143	0.623	0	50	ACAA	in-vitro
COCCN1CCC(O)CC1	39060315	AIWUZVDERRAYFV-UHFFFAOYSA-N	159.229	0.090	0	50	ACAA	in-vitro
OCC1(NCc2ccccc2)COC1	88189388	SEDZCEIWWDXJTI-UHFFFAOYSA-N	193.246	0.538	0	50	ACAA	in-vitro
CN1CC[C@@H](OC2CCNCC2)C1	117576120	LBNWKYKQUAGHLO-SNVBAGLBSA-N	184.283	0.459	0	50	ACAA	
NS(=O)(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	143204700	GOUWTBUEZMTPKV-DSYKOEDSSA-N	173.237	0.240	0	50	ACAA	
C=CC(=O)N[C@H]1CCN2CCC[C@@H]2C1	157613796	OPZVBKMZBVSPTA-VHSXEESVSA-N	194.278	0.915	0	50	ACAA	
COC(=O)c1cc2ncn(C)c2cn1	204833569	HRQYHHJESTZCGV-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	
Cc1cnnc(CO)c1	253496130	IQCGESDHTKTANN-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	in-vitro
C=CC(=O)N[C@H](C)c1cnccn1	585086861	FXGDREKVORXFOX-SSDOTTSWSA-N	177.207	0.840	0	50	ACAA	
C=CC(=O)N1CC(=O)N(CC2CC2)C1	863970203	FBKJJSNAHLMOMH-UHFFFAOYSA-N	194.234	0.211	0	50	ACAA	
CCc1noc(C(=O)N2CCCC2)n1	902609868	NNTZIBUHFRXNJC-UHFFFAOYSA-N	195.222	0.868	0	50	ACAA	
OCC1(CO)CC(F)C1	953118705	UXNNFFARWJSUOF-UHFFFAOYSA-N	134.150	0.089	0	50	ACAA	
N[C@H](CC1CC1)[C@@]1(O)CCCOC1	958528242	PCMAXLHZFUODEY-NXEZZACHSA-N	185.267	0.655	0	50	ACAA	
CC(C)[C@H]1CN2C[C@@H](N)C[C@H]2CO1	1800411755	NMULDQBAJUZEQX-LPEHRKFASA-N	184.283	0.443	0	50	ACAA	
O=C1[C@H]2C[C@H]3C(=O)[C@@H]4[C@@H]1[C@@H]2[C@H]43	2134791433	DQCIPBQVGZUVCY-OPTWKVKHSA-N	148.161	0.266	0	50	ACAA	
Nc1nc(CC(=O)O)cs1	155667	DYCLHZPOADTVKK-UHFFFAOYSA-N	158.182	0.352	0	50	ACAA	in-vitro
CC(C)NCCCN	1587630	KFDIDIIKNMZLRZ-UHFFFAOYSA-N	116.208	0.333	0	50	ACAA	
Cc1cccc(C)[n+]1[O-]	1769026	LIDGFHXPUOJZMK-UHFFFAOYSA-N	123.155	0.937	0	50	ACAA	
C[C@H](CCO)N(C)C	2041891	QTTKJYGPXLCJNF-ZCFIWIBFSA-N	117.192	0.319	0	50	ACAA	in-vitro
COC(=O)CSC	4262387	HZYCAKGEXXKCDM-UHFFFAOYSA-N	120.173	0.522	0	50	ACAA	endogenous,in-man
Cc1ccc(O)c[n+]1C	5380078	XJUQKGDEXNNXNL-UHFFFAOYSA-O	124.163	0.525	0	50	ACAA	
Cc1nn(C)c(C)c1CNCCO	9286900	OVMWNXWEEXGYLR-UHFFFAOYSA-N	183.255	0.119	0	50	ACAA	
Nc1cccnc1-n1cccn1	12395444	OLJHIAMBSGGNIP-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
CCc1nc(N)[nH]c(=O)c1C	13407817	OWHWLTIBGSRUMZ-UHFFFAOYSA-N	153.185	0.223	0	50	ACAA	in-vitro
CCOc1nc(N)nc2[nH]cnc12	13475122	SFXXRVSPZSOREJ-UHFFFAOYSA-N	179.183	0.334	0	50	ACAA	
NCC[C@@H]1CCCCO1	14628954	XHMSRGDEBWJLBE-ZETCQYMHSA-N	129.203	0.904	0	50	ACAA	in-vitro
CS(=O)(=O)Nc1ccccc1C=O	35855061	BHUPNWLTAGQULX-UHFFFAOYSA-N	199.231	0.871	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCCCNC1	66351476	MHDRKTAHSNYQII-QMMMGPOBSA-N	171.240	0.939	0	50	ACAA	
Cc1ccc(C)n1CCNCCO	71773250	KAXPLWBNARDOBH-UHFFFAOYSA-N	182.267	0.687	0	50	ACAA	
COC(=O)C[C@@H]1C[C@@H](N)C1(C)C	141354711	KAGAVYWDCRKZEB-NKWVEPMBSA-N	171.240	0.923	0	50	ACAA	
C[C@@H]1C[C@]2(CCO1)CNC[C@@H](C)O2	238860541	ZVKOJCDGGWSBNL-OPRDCNLKSA-N	185.267	0.932	0	50	ACAA	in-vitro
CN(C)[C@@H]1CCC[C@@H]2CNC[C@H]21	306638267	MWWXUPBDUJCOLX-OPRDCNLKSA-N	168.284	0.936	0	50	ACAA	
N[C@H]1CNC(=O)CC12CCC2	1772715918	AFRAFKPZWPSTDL-LURJTMIESA-N	154.213	0.004	0	50	ACAA	
CCC[C@]1(C(=O)O)CNCC[C@@H]1O	1857681157	AFBLZGAKRSCRBZ-CBAPKCEASA-N	187.239	0.212	0	50	ACAA	
O=C(O)C(F)(F)C(F)(F)C(=O)O	1666662	YUDUFRYTKFGQCL-UHFFFAOYSA-N	190.048	0.426	0	50	ACAA	in-vitro
NCCCCCCC(=O)O	1689480	XDOLZJYETYVRKV-UHFFFAOYSA-N	145.202	0.980	0	50	ACAA	in-vitro
OCc1ccc2c(c1)OCCO2	4271837	FFLHNBGNAWYMRH-UHFFFAOYSA-N	166.176	0.950	0	50	ACAA	in-vitro
O=C(O)c1cc(Cl)nnc1O	8648310	LIXNWFSTAHULTE-UHFFFAOYSA-N	174.543	0.534	0	50	ACAA	in-vitro
CC1CCN(C(=O)CCN)CC1	11755116	SUMVCYJPLVVMKQ-UHFFFAOYSA-N	170.256	0.594	0	50	ACAA	in-vitro
CCCC[C@@H]1NCCN(C)C1=O	19090545	GRWAGOYADKISGI-QMMMGPOBSA-N	170.256	0.607	0	50	ACAA	in-vitro
C[C@@H](NC(=O)CC(F)(F)F)C(=O)O	21965485	QMMJDJSJEGCIIM-GSVOUGTGSA-N	199.128	0.528	0	50	ACAA	in-vitro
Cc1c[nH]c(=O)cc1O	35569818	DOTGZUGIZALMLZ-UHFFFAOYSA-N	125.127	0.389	0	50	ACAA	
Oc1nncc2cccn12	38265243	OQRPWJFDQXSBRH-UHFFFAOYSA-N	135.126	0.435	0	50	ACAA	
O=C1N[C@H]2C=CC=C[C@@H]12	45069904	RGFCTBBZQIBNAV-RITPCOANSA-N	121.139	0.227	0	50	ACAA	
COc1cccc(C(=O)CN)c1	58114612	ZMSGCJNAVDKWHD-UHFFFAOYSA-N	165.192	0.837	0	50	ACAA	in-vitro
Cc1cccn2nc(N)nc12	71864342	AFIIWMGLRJCJAC-UHFFFAOYSA-N	148.169	0.620	0	50	ACAA	in-vitro
COCC1(CN)CCC1	85390391	XVJNIDSLCWMUBC-UHFFFAOYSA-N	129.203	0.762	0	50	ACAA	in-vitro
Cn1cnc(CO)c1C(F)(F)F	110916271	NXYCDGQIWGZRPH-UHFFFAOYSA-N	180.129	0.931	0	50	ACAA	
CCn1cncc1C(=O)OC	197047382	JVUOLJLJXZLGGT-UHFFFAOYSA-N	154.169	0.690	0	50	ACAA	
CC1(C)CCNC[C@@H]1CO	215152310	WEBCVDFSBQPQLS-SSDOTTSWSA-N	143.230	0.614	0	50	ACAA	
Cn1nc([C@]2(C)CCCNC2)cc1O	252508163	XEUCUVIVXXDROA-SNVBAGLBSA-N	195.266	0.767	0	50	ACAA	
C[C@H]([C@@H]1CCNC1)N1CC[C@H](O)C1	306394427	DTOPDICROYGMMP-BBBLOLIVSA-N	184.283	0.051	0	50	ACAA	
CC(C)(C)OC[C@@H](O)CO	404770	JPWDLYMEUNBLIR-LURJTMIESA-N	148.202	0.155	0	50	ACAA	
Nc1ccncc1C=O	1495001	GTPZHMGXKZIHKW-UHFFFAOYSA-N	122.127	0.476	0	50	ACAA	in-vitro
COC(=O)C(C)(C)C(C)=O	1609563	LVSDLZIEHYYLTC-UHFFFAOYSA-N	144.170	0.775	0	50	ACAA	in-vitro
CCn1cc(N)c(C(=O)OC)n1	2536960	GBUTXWFQJYQYIK-UHFFFAOYSA-N	169.184	0.272	0	50	ACAA	in-vitro
C[C@H](N)Cn1cccn1	2537938	UWVUXGHAXNILPG-LURJTMIESA-N	125.175	0.230	0	50	ACAA	in-vitro
C[C@H](CO)CN(C)C	6020698	FZASHPCRPMSFEG-LURJTMIESA-N	117.192	0.176	0	50	ACAA	in-vitro
N=C(N)Nc1ccc2c(c1)OCO2	12325070	OZINHCFSCQEUPW-UHFFFAOYSA-N	179.179	0.721	0	50	ACAA	in-vitro
Cc1cc(CN)ccn1	15781563	SYSGWPLRRPINQC-UHFFFAOYSA-N	122.171	0.849	0	50	ACAA	in-vitro
Cn1ncnc1[C@@H](N)C1CC1	19091733	KMDDVVPUAMQTNR-LURJTMIESA-N	152.201	0.225	0	50	ACAA	
c1coc([C@@H]2CNCCN2)c1	19370456	LOKVZWIGUJYFLY-ZETCQYMHSA-N	152.197	0.514	0	50	ACAA	
CC(=O)OC1CC(=O)C1	36436738	FWHLIVHQAGFBOA-UHFFFAOYSA-N	128.127	0.281	0	50	ACAA	in-vitro
c1c2c(cc3[nH]nnc13)OCCO2	42383816	NAMMFDOALFUXLI-UHFFFAOYSA-N	177.163	0.729	0	50	ACAA	in-vitro
Cc1cc(=O)[nH]nc1C	54930865	AWPAHXPYSVABCQ-UHFFFAOYSA-N	124.143	0.387	0	50	ACAA	in-vitro
CN1CCC[C@@](C)(N)C1	82411203	FVFCKCLPXCXQNS-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
OC[C@@H]1CCNCC1(F)F	95743396	RDYYKMKTYDTFNJ-YFKPBYRVSA-N	151.156	0.224	0	50	ACAA	in-vitro
CCC(N)(CC)CCN	114404495	LVFJDWMKKSWNKJ-UHFFFAOYSA-N	130.235	0.853	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1N2	116482379	ABNBSYHDPQDEOA-NGJCXOISSA-N	141.170	0.212	0	50	ACAA	
COC(=O)C1=CN2C=CC=C[C@H]2N1	242581666	OAZALAMPWNSIDQ-QMMMGPOBSA-N	178.191	0.316	0	50	ACAA	
CC(C)OC[C@H](N)C1(O)CCC1	958528858	WVOSQMITQNKLKA-QMMMGPOBSA-N	173.256	0.654	0	50	ACAA	
C[C@H](OC(=O)/C=C/C(=O)O)C1CC1	1775976119	OVCHGDKHEWGYKT-OVCGOVNKSA-N	184.191	0.969	0	50	ACAA	
CCNC(=S)N1CCOCC1	72493	JMZARZDQEOBIGE-UHFFFAOYSA-N	174.269	0.213	0	50	ACAA	in-vitro
Cc1ccnc(N)c1	149580	ORLGLBZRQYOWNA-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vivo
COc1cc(C(=O)O)cc(OC)n1	1670053	BLBZPNCBYHYDDP-UHFFFAOYSA-N	183.163	0.797	0	50	ACAA	in-vitro
CCOC(N)=S	1690599	PWZUZQNZVZKCBI-UHFFFAOYSA-N	105.162	0.267	0	50	ACAA	
COC(C)OC	2034885	SPEUIVXLLWOEMJ-UHFFFAOYSA-N	90.122	0.625	0	50	ACAA	endogenous,in-man
O=C1Cc2cc(C(=O)O)ccc2N1	2529808	LLLKBUWXODIMEW-UHFFFAOYSA-N	177.159	0.879	0	50	ACAA	
CON(C)C(=O)C(F)(F)F	2555201	JDBJZZTZYKUFFK-UHFFFAOYSA-N	157.091	0.569	0	50	ACAA	in-vitro
CCOC(=O)Cc1c(C)nc[nH]c1=O	8466774	XJTKXMQRNDUUMP-UHFFFAOYSA-N	196.206	0.184	0	50	ACAA	
C[C@@H](CN)CN1CCCC1	11804609	UOJULWGNCNKVHI-QMMMGPOBSA-N	142.246	0.677	0	50	ACAA	
C[C@H](C(=O)O)n1cccn1	12396107	BIFKSWDIQROCGX-RXMQYKEDSA-N	140.142	0.529	0	50	ACAA	in-vitro
Nc1ccccc1-n1cncn1	12397685	ZZBULULHFMWHMB-UHFFFAOYSA-N	160.180	0.850	0	50	ACAA	in-vitro
NNCc1ccc2c(c1)OCO2	19167234	SNBIXINOMWMLIV-UHFFFAOYSA-N	166.180	0.379	0	50	ACAA	in-vitro
CS(=O)(=O)Cc1ccccc1N	38063783	FYOZRCYKUKGDHH-UHFFFAOYSA-N	185.248	0.813	0	50	ACAA	in-vitro
CCN1CCC(=O)[C@H](C(=O)OC)C1	49585037	LBJQXRUNQYWMST-SSDOTTSWSA-N	185.223	0.070	0	50	ACAA	
COc1ccc(OC)c(C(=O)CN)c1	54967308	IQFIJLKOVJRFBW-UHFFFAOYSA-N	195.218	0.845	0	50	ACAA	in-vitro
CN1C(=O)C[C@@H](C(=O)O)C1(C)C	67425170	RRHNHROUKUVAHR-YFKPBYRVSA-N	171.196	0.328	0	50	ACAA	in-vitro
CC1(C)C[C@H](CN)O1	95630834	JDVXFWBTLQEYPW-RXMQYKEDSA-N	115.176	0.513	0	50	ACAA	in-vitro
COC[C@@]1(F)CCNC1	156414365	BWWAJKNTOFNEJZ-ZCFIWIBFSA-N	133.166	0.334	0	50	ACAA	
N#CN1CCSCC1	168161196	CWLAVAKSOHXHDF-UHFFFAOYSA-N	128.200	0.516	0	50	ACAA	
F[C@@H]1CNCCC1(F)F	213591322	GDZUZMSGANWHFA-SCSAIBSYSA-N	139.120	0.953	0	50	ACAA	
OCC1C[C@@H]2CC[C@H](C1)O2	219178830	KUXGNVRGZXBAHE-IEESLHIDSA-N	142.198	0.936	0	50	ACAA	
CN1C[C@@H]2CCC[C@@H](N)[C@H]2C1	252707128	WDTYUDKGVGNUJZ-XHNCKOQMSA-N	154.257	0.675	0	50	ACAA	
Nc1c(C(=O)O)cnn1C1CC1	258088434	UJLIBOCPOZLUNF-UHFFFAOYSA-N	167.168	0.498	0	50	ACAA	
CC1(C)OC[C@H]2C[C@@]21N	521398933	RYJSLMAXQCGDMN-IYSWYEEDSA-N	127.187	0.513	0	50	ACAA	
C[C@H]1O[C@@]2(CN)CC[C@H]1C2	1857781146	ZBTUYDJAQVWUAS-CSMHCCOUSA-N	141.214	0.903	0	50	ACAA	
CC(=O)NC(=O)c1ccccc1O	2051	JZWFDVDETGFGFC-UHFFFAOYSA-N	179.175	0.669	0	50	ACAA	in-man
COC(=O)C1=C(N)[C@@H](C)CS1	501159	KHUBACFPTYUTGI-BYPYZUCNSA-N	173.237	0.713	0	50	ACAA	
NCCc1ccco1	873698	ZQSLNSHMUQXSQJ-UHFFFAOYSA-N	111.144	0.781	0	50	ACAA	in-vitro
O=Cc1ccc(C=O)o1	1613506	PXJJKVNIMAZHCB-UHFFFAOYSA-N	124.095	0.905	0	50	ACAA	in-vitro
Nc1cccc(OCC(=O)O)c1	1669686	OIWJQYPZFXSJRU-UHFFFAOYSA-N	167.164	0.732	0	50	ACAA	in-vitro
CCCO[N+](=O)[O-]	2031640	JNTOKFNBDFMTIV-UHFFFAOYSA-N	105.093	0.605	0	50	ACAA	
C[C@]1(C(=O)O)CCCN1	2042561	LWHHAVWYGIBIEU-ZCFIWIBFSA-N	129.159	0.213	0	50	ACAA	in-vitro
CC(C)(C)[C@H](N)CC(=O)O	2387070	MIMSUZKTGRXZNZ-RXMQYKEDSA-N	145.202	0.835	0	50	ACAA	in-vitro
Cc1nn(C)cc1N	2388744	AXLKRXWNAFFPDB-UHFFFAOYSA-N	111.148	0.311	0	50	ACAA	in-vitro
CCN(CC)CC(=O)OC	2522794	YLZLHVWLTRZOJH-UHFFFAOYSA-N	145.202	0.501	0	50	ACAA	in-vitro
C[C@H]1SCCNC1=O	4683500	JFQNETYDIXLTTR-SCSAIBSYSA-N	131.200	0.238	0	50	ACAA	in-vitro
O=C1COc2cc3c(cc2N1)OCO3	6668149	VEMFDGWXKZZAKP-UHFFFAOYSA-N	193.158	0.746	0	50	ACAA	
Nc1cc(=O)[nH]c(N2CCCCC2)n1	8017833	JFCZKCABKZZONC-UHFFFAOYSA-N	194.238	0.342	0	50	ACAA	
O=C(O)CC[C@H]1CCCCN1	14988046	AYRHHRXKZJGDSA-SSDOTTSWSA-N	157.213	0.993	0	50	ACAA	in-vitro
O=Cc1cocn1	15022244	JBWIIXBEPINWPB-UHFFFAOYSA-N	97.073	0.487	0	50	ACAA	in-vitro
Cc1ccc(NC(=N)NC(=N)N)cc1	15924299	ILEIGUXOYKZHRK-UHFFFAOYSA-N	191.238	0.825	0	50	ACAA	
CCCn1cnnc1CNC	19090529	UFQHINLXKSGFEH-UHFFFAOYSA-N	154.217	0.408	0	50	ACAA	in-vitro
CC(=O)N1CCC[C@@H](CO)C1	19780936	SPVDEFLVIBQUIQ-MRVPVSSYSA-N	157.213	0.237	0	50	ACAA	in-vitro
CCOC(OCC)[C@H](C)N	20216980	MLTOHCRTGWUMIR-LURJTMIESA-N	147.218	0.733	0	50	ACAA	
Cn1c(C(=O)O)cccc1=O	22199975	NQIGVOXZWAROOG-UHFFFAOYSA-N	153.137	0.084	0	50	ACAA	in-vitro
Nc1ccnc2[nH]ncc12	31729952	ROGKJJGNQJKPFJ-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	
CO[C@@H](C)[C@H](C)O	32210944	HJHFJCUIVDTESF-WHFBIAKZSA-N	104.149	0.402	0	50	ACAA	in-vitro
CC(C)NCCNC(C)C	38202264	MFIGJRRHGZYPDD-UHFFFAOYSA-N	144.262	0.982	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@H](N)C1	39083140	MLVGJFMHFIQWQZ-PHDIDXHHSA-N	143.186	0.287	0	50	ACAA	in-vitro
OCCn1ccnc1-c1ncc[nH]1	39366999	BRUYPAAHVZEIKK-UHFFFAOYSA-N	178.195	0.266	0	50	ACAA	
CCc1cc[nH]c(=O)n1	66323474	KKFADOWUMZBFKR-UHFFFAOYSA-N	124.143	0.332	0	50	ACAA	in-vitro
COC(=O)c1ccc2nc(N)nn2c1	71863904	GSJSEKQHYSMYEF-UHFFFAOYSA-N	192.178	0.098	0	50	ACAA	in-vitro
C1NC[C@@H]2C[C@@H]12	100024489	HGWUUOXXAIISDB-WHFBIAKZSA-N	83.134	0.226	0	50	ACAA	in-vitro
CS(=O)(=O)c1cnc2[nH]ccc2c1	113515990	DVWXBOXLCHDHHO-UHFFFAOYSA-N	196.231	0.966	0	50	ACAA	
Nc1cc(Cl)nn2ccnc12	200505020	BTHAQNBCDQRTKN-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	
O=C(O)[C@@]12CC[C@@H](CO1)C2	224712916	KENMFOIQIMXSJA-VDTYLAMSSA-N	142.154	0.640	0	50	ACAA	
COCc1cc(C(=O)OC2CC2)n[nH]1	1875307521	PBUGZTDUSZGNOB-UHFFFAOYSA-N	196.206	0.875	0	50	ACAA	
Nc1nc(O)c(CC(=O)O)s1	1239570	YMUQFCODCOKKEL-UHFFFAOYSA-N	174.181	0.058	0	50	ACAA	
CNC(=O)C(C)C	1566593	IXHFNEAFAWRVCF-UHFFFAOYSA-N	101.149	0.388	0	50	ACAA	
Cc1cncnc1	1852614	TWGNOYAGHYUFFR-UHFFFAOYSA-N	94.117	0.785	0	50	ACAA	in-vitro
COC(=O)CC1CCNCC1	4682876	VOUIHMBRJVKANW-UHFFFAOYSA-N	157.213	0.549	0	50	ACAA	in-vitro
C[C@H]1CCC(C(=O)O)=C1C(=O)O	5675830	OEVBZISGAKURFA-BYPYZUCNSA-N	170.164	0.882	0	50	ACAA	
CCc1nnc(S)[nH]1	14128798	QKCNMYZGZIKYHA-UHFFFAOYSA-N	129.188	0.656	0	50	ACAA	
CCOC(=O)[C@H]1CCNC1	14684379	MPEUOPWWEODARH-LURJTMIESA-N	143.186	0.159	0	50	ACAA	in-vitro
NCc1nnc2n1CCCC2	14987983	DKRJNDYSGMPAAB-UHFFFAOYSA-N	152.201	0.073	0	50	ACAA	
C[C@H]1CCC[C@@H](CCO)N1	15781541	RLVLWHOXXDDCNY-YUMQZZPRSA-N	143.230	0.899	0	50	ACAA	
NC[C@@H]1NCCc2ccccc21	19798135	WZZJAYPARCLIPG-JTQLQIEISA-N	162.236	0.832	0	50	ACAA	in-vitro
CC(C)(F)CO	21990549	VQDNMKWCOYVVJH-UHFFFAOYSA-N	92.113	0.727	0	50	ACAA	in-vitro
COCC1CC(N)C1	40448752	ODSCCLNDZCWOMZ-UHFFFAOYSA-N	115.176	0.370	0	50	ACAA	in-vitro
C[C@]1(CN)CCOC1	54637615	BIHDPCZORCLZAJ-ZCFIWIBFSA-N	115.176	0.372	0	50	ACAA	in-vitro
O=C(O)C1CC(CO)C1	85210651	IJDSDHSDNKDDER-UHFFFAOYSA-N	130.143	0.090	0	50	ACAA	in-vitro
CN(C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	100670161	JBWVPLWWGVPADG-HTQZYQBOSA-N	196.250	0.638	0	50	ACAA	
C[C@]1(O)C[C@@H]2C=C[C@@H]3C[C@@H](O)[C@@H]1[C@@H]32	101138483	FTNVZTMUYHTWIL-JXVKQMKBSA-N	180.247	0.940	0	50	ACAA	
CN1C[C@@H](F)C[C@H]1CO	113081872	PVVBFPXFGPDGGN-WDSKDSINSA-N	133.166	0.021	0	50	ACAA	
CC(C)C(=O)Nc1cc[nH]c(=O)n1	117656225	FLVJQSFUDPURFP-UHFFFAOYSA-N	181.195	0.364	0	50	ACAA	
CC(C)(C)[C@H](CN)CCO	215015175	JQXALYUMRFRPNY-ZETCQYMHSA-N	145.246	0.990	0	50	ACAA	
O=C1NCCC[C@]12CCCCN2	238643222	VJPCXXOYSPTDTN-SECBINFHSA-N	168.240	0.409	0	50	ACAA	
COc1nsc(OC)c1C(=O)O	675050656	OFJLLTAXRDUMJR-UHFFFAOYSA-N	189.192	0.859	0	50	ACAA	
NC(=O)C[C@@H]1CC[C@H]2CNCC[C@H]2C1	1772795107	NTWLRPQHDZNYLV-UTLUCORTSA-N	196.294	0.888	0	50	ACAA	
NC(=S)c1ccc(C(N)=S)cc1	163931	USHPIZCRGQUHGN-UHFFFAOYSA-N	196.300	0.955	0	50	ACAA	
CN1CCC[C@H]1CO	391247	VCOJPHPOVDIRJK-LURJTMIESA-N	115.176	0.073	0	50	ACAA	in-vitro
Cc1ccc(S(=O)(=O)CO)cc1	394188	BXEXEGLXXGXRHP-UHFFFAOYSA-N	186.232	0.719	0	50	ACAA	
CC[C@H](C)NC(=O)NC	398395	RCRZYXFYHZOCJQ-YFKPBYRVSA-N	130.191	0.714	0	50	ACAA	
CC1(C)SCN[C@H]1C(=O)O	402869	PMQQFSDIECYOQV-BYPYZUCNSA-N	161.226	0.512	0	50	ACAA	in-vitro
C[C@H]1CCNC(=O)N1	1605222	GOFSQILFNXDGTD-BYPYZUCNSA-N	114.148	0.078	0	50	ACAA	in-vitro
O=C(O)Cc1cc[nH]c1	1646567	LAZKLUQBPMKCFN-UHFFFAOYSA-N	125.127	0.642	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC[C@H](C(=O)O)C1	1682199	FVUHGTQDOMGZOT-NTSWFWBYSA-N	172.180	0.660	0	50	ACAA	in-vitro
COC(=O)CC[C@H](C)C(=O)OC	2567311	ZWKKRUNHAVNSFW-LURJTMIESA-N	174.196	0.749	0	50	ACAA	in-vitro
CCN1CCC[C@H](CN)C1	4342653	SCANQRLZBOLBQD-MRVPVSSYSA-N	142.246	0.677	0	50	ACAA	in-vitro
Nc1nc2c(c(C(=O)O)n1)CCCC2	5134053	VRWCLZQPQNNJAU-UHFFFAOYSA-N	193.206	0.636	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)C1Cc2ccccc2C1	6117201	GUDHMDVRURNAHL-SNVBAGLBSA-N	191.230	0.813	0	50	ACAA	in-vivo
CCOC(=O)c1cccc(=O)[nH]1	12411173	BHTPNYOMVLJREU-UHFFFAOYSA-N	167.164	0.552	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@@](N)(C(=O)O)C1	19435985	CTSBXWGZZLXIRA-SVRRBLITSA-N	157.213	0.979	0	50	ACAA	biogenic,in-vitro
CC[C@@H]1CN2CCC[C@@H]2CN1	26472103	VJSUDAXXXXTREH-RKDXNWHRSA-N	154.257	0.833	0	50	ACAA	in-vitro
COc1ccc(CO)cc1N	36949369	WPUAJRPNIWMHET-UHFFFAOYSA-N	153.181	0.770	0	50	ACAA	
N[C@@H]1NC(=O)c2ccccc21	39598854	XTVJFMACICVAGW-SSDOTTSWSA-N	148.165	0.387	0	50	ACAA	
Nc1cc(N)c2c(c1)CC(=O)N2	95494832	UVCWNAFOWGAFEF-UHFFFAOYSA-N	163.180	0.346	0	50	ACAA	
OC[C@@H]1CCC(F)(F)CN1	96028419	QWVVJRSBGLPYHF-YFKPBYRVSA-N	151.156	0.366	0	50	ACAA	in-vitro
CNC(=O)OC[C@@H]1CCCCN1	125433482	BCLROQCLESSOJV-ZETCQYMHSA-N	172.228	0.485	0	50	ACAA	in-vitro
C1=C[C@@]2(CCCNC2)OC1	144156801	VOELNRPOSCWWQO-MRVPVSSYSA-N	139.198	0.695	0	50	ACAA	
CN1CCCC[C@]1(C)C(=O)O	157255245	HAMVADKINVXMMK-MRVPVSSYSA-N	157.213	0.945	0	50	ACAA	
COCn1nc(Cl)nc1C	216631137	CFECWIRFYKKVCX-UHFFFAOYSA-N	161.592	0.844	0	50	ACAA	
O=C1N[C@H]2[C@H]3C=CC=C[C@@H](C3)[C@@H]12	230110287	BEIQTEOUJQTISS-MAUMQABQSA-N	161.204	0.863	0	50	ACAA	
Nc1nc(O)c2cc(C=O)ccc2n1	238597109	CDXXGDNXGWPKQU-UHFFFAOYSA-N	189.174	0.730	0	50	ACAA	
O=C1[C@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]25)[C@@H]1[C@@H]34	247706124	FDUXMPPITMPOKI-PKFFJOSTSA-N	132.162	0.553	0	50	ACAA	
NCc1cn(CCF)cn1	255188307	JJBXEZDLTAJKSF-UHFFFAOYSA-N	143.165	0.311	0	50	ACAA	
CCNC(=O)N[C@H]1CC[C@@H](N)C1	307496313	GBWOPJKSQKMTRG-RQJHMYQMSA-N	171.244	0.185	0	50	ACAA	
O=C(O)c1ccc2c(c1)no[n+]2[O-]	161241	AXRCJZJVVZUOHN-UHFFFAOYSA-N	180.119	0.159	0	50	ACAA	
Cc1ncccc1N	331888	ZSFPJJJRNUZCEV-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
COC(=O)C1=C(N)[C@H](C)CS1	501160	KHUBACFPTYUTGI-SCSAIBSYSA-N	173.237	0.713	0	50	ACAA	
CCc1cccc[n+]1[O-]	1620981	UOLHRLVWZSCASU-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
CC(=O)C(C)(C)[C@@H]1CCC(=O)NC1=O	2156112	KZUPLJHQPQCJNO-SSDOTTSWSA-N	197.234	0.654	0	50	ACAA	
OCc1ccc(F)nc1	2384040	UCSVYHGEBZQLBZ-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	in-vitro
CC(C)N1CC(O)C1	4798880	XSGMJDQRZDWEPW-UHFFFAOYSA-N	115.176	0.071	0	50	ACAA	in-vitro
C[C@@H](NC(=O)c1cccnc1)C(=O)O	4949294	BXXVFSAYKXAKAO-ZCFIWIBFSA-N	194.190	0.285	0	50	ACAA	
Cc1c(C)n2c(C)c(C)c(=O)n2c1=O	14983633	VWKNUUOGGLNRNZ-UHFFFAOYSA-N	192.218	0.431	0	50	ACAA	in-vitro
CCN1CCC[C@H]1CN	19230162	UNRBEYYLYRXYCG-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
c1cnc2c(c1)CCNCC2	23670953	QIBPEANLJGMFBP-UHFFFAOYSA-N	148.209	0.770	0	50	ACAA	
NC[C@H]1CCCCN1	38232978	RHPBLLCTOLJFPH-ZCFIWIBFSA-N	114.192	0.087	0	50	ACAA	in-vitro
COC(=O)c1ccc(C)nn1	39057587	XQLCQIIROGASBW-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	in-vitro
CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@]2(C)O1	248047330	PUSDAQCRYSQTSB-JTGULSINSA-N	195.218	0.169	0	50	ACAA	
OC[C@]1(F)CCCNCC1	261507319	HJVKUPFFHSMGCL-ZETCQYMHSA-N	147.193	0.461	0	50	ACAA	
NC[C@H]1CCC2(CCOCC2)O1	306335355	GJHCOUGIAOWFIM-MRVPVSSYSA-N	171.240	0.673	0	50	ACAA	
O=C(O)[C@@H]1CC2(CC2)CO1	687824891	XTNAJIDFUNLCHY-YFKPBYRVSA-N	142.154	0.640	0	50	ACAA	
F[C@]12CC[C@H]1CNC2	1083803679	MUTADNJOTHJWLX-WDSKDSINSA-N	115.151	0.708	0	50	ACAA	
Cc1cc2n(n1)CC(=O)N2	1535647235	FRZMIPNZZBOVRS-UHFFFAOYSA-N	137.142	0.144	0	50	ACAA	
NC1CC2(C1)N=N2	1536221944	OZTAUFXHBPAJIX-UHFFFAOYSA-N	97.121	0.270	0	50	ACAA	
O=C1C[C@H]2CC[C@H]1[C@H]1CNC[C@H]12	1857781000	CUGRJJBSAKOYFA-RYPBNFRJSA-N	165.236	0.821	0	50	ACAA	
C[C@]1(CO)C=CCCN1	1857783559	YBPQCBYWVBNGBS-SSDOTTSWSA-N	127.187	0.287	0	50	ACAA	
O=C1c2ccccc2C(=O)N1CCO	119454	MWFLUYFYHANMCM-UHFFFAOYSA-N	191.186	0.275	0	50	ACAA	
Cc1cc(NN)nc2c1c(C)nn2C	161013	NDFXPLOECYNSHX-UHFFFAOYSA-N	191.238	0.871	0	50	ACAA	in-vitro
O=C1CN2CCC1CC2	164555	ZKMZPXWMMSBLNO-UHFFFAOYSA-N	125.171	0.281	0	50	ACAA	in-vitro
Cc1cc(C)n(CCO)n1	170178	ZGJJEKYPEQXOBM-UHFFFAOYSA-N	140.186	0.492	0	50	ACAA	
C[C@@H](C[C@@H](C)C(=O)O)C(=O)O	401411	VIWYMIDWAOZEAZ-SYDPRGILSA-N	160.169	0.818	0	50	ACAA	
Cc1cnc(C(=O)O)cn1	1320164	RBYJWCRKFLGNDB-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
OC1CCN(c2ncccn2)CC1	2563763	ZATIGSFNFLXZAS-UHFFFAOYSA-N	179.223	0.438	0	50	ACAA	in-vitro
O=S(=O)(Cc1ccccc1)N1CC1	3130900	LXRYXHPECAPIQA-UHFFFAOYSA-N	197.259	0.832	0	50	ACAA	
C[C@@H]1CN(CC(=O)O)C[C@@H](C)O1	4502679	WKUYTGRCKMDKDV-RNFRBKRXSA-N	173.212	0.180	0	50	ACAA	
COc1cccc2c(=O)cn[nH]c12	8684341	VCZBHAXHTXDOHL-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	
O=C(O)[C@H]1NCCc2cc(O)ccc21	12649945	WQTOOVAQGWLHKC-VIFPVBQESA-N	193.202	0.664	0	50	ACAA	in-vitro
CN(C)C1CCC(O)CC1	16125407	STNVXNYQNKDYBT-UHFFFAOYSA-N	143.230	0.852	0	50	ACAA	in-vitro
CC(=O)N1CCCCC[C@H]1C(=O)O	16696772	XWYTXWHLVJKYBA-QMMMGPOBSA-N	185.223	0.862	0	50	ACAA	in-vitro
CNCc1ncccn1	20441609	UYNVZHWHWPHYHA-UHFFFAOYSA-N	123.159	0.196	0	50	ACAA	in-vitro
CC[C@@H](CN)N(C)CC	23094249	NFEMRESATTWNAD-ZETCQYMHSA-N	130.235	0.675	0	50	ACAA	in-vitro
OCc1cnn2ccccc12	24728139	FYFIBJJWPQYJNJ-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	in-vitro
CC(C)C[C@@H](N)S(=O)(=O)O	34474404	GDJHBCNLZUWQRF-YFKPBYRVSA-N	167.230	0.205	0	50	ACAA	
CN1CCC[C@H](N)CC1	44682198	LYRZFDLVKYYDOX-ZETCQYMHSA-N	128.219	0.429	0	50	ACAA	in-vitro
Cn1cc(Br)ncc1=O	71257222	OUTMOQVYGNSIMU-UHFFFAOYSA-N	189.012	0.543	0	50	ACAA	in-vitro
NC(=O)c1cc(C(=O)O)ccc1F	75847350	ZEPPHDDBCINTSE-UHFFFAOYSA-N	183.138	0.623	0	50	ACAA	
COc1nnccc1N	84312341	QFQTXRKNHUOSCO-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	in-vitro
OCC1(CO)C[C@H]2CC[C@H]1C2	100063238	RGXKKPWZFFCHNE-YUMQZZPRSA-N	156.225	0.777	0	50	ACAA	
CC(C)(C)OC(=O)[C@@H]1COC[C@@H]1O	115704491	KSFWORQWMLHPPN-RQJHMYQMSA-N	188.223	0.335	0	50	ACAA	
COCOc1cnc(OC)cc1C=O	145886919	CLADBSZPHROUKB-UHFFFAOYSA-N	197.190	0.885	0	50	ACAA	
COC1CC(CCN)C1	234637788	UANJXRLIZBBKTD-UHFFFAOYSA-N	129.203	0.760	0	50	ACAA	
CC(C)N1CC(=O)CC(=O)C1	725243916	LJDJWVNGRUWSOA-UHFFFAOYSA-N	155.197	0.239	0	50	ACAA	
Cc1nc2ccc(F)cc2c(=O)n1N	143986	VDDWAGDCXKFEOR-UHFFFAOYSA-N	193.181	0.558	0	50	ACAA	
CCOC(=O)CC(=O)C(F)F	1847538	CBDPWKVOPADMJC-UHFFFAOYSA-N	166.123	0.774	0	50	ACAA	
C[C@@H]1CN(CCCN)C[C@@H](C)O1	12505386	NIFZHABTMWBHTG-RKDXNWHRSA-N	172.272	0.444	0	50	ACAA	in-vitro
CCc1c(O)nc(S)nc1O	12653741	KEBHIEYNAGFLSF-UHFFFAOYSA-N	172.209	0.739	0	50	ACAA	
Cc1cnoc1C(=O)O	16124590	RITPLLYUVXGBFT-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
Cn1ncc2c(O)nc(Cl)nc21	16891208	ZEOTVBXCUMNWLS-UHFFFAOYSA-N	184.586	0.722	0	50	ACAA	in-vitro
C[C@H](CCO)n1cccn1	19092978	ZTISHUJSCJXXRX-SSDOTTSWSA-N	140.186	0.827	0	50	ACAA	in-vitro
NNCCc1ccccc1	19166991	RMUCZJUITONUFY-UHFFFAOYSA-N	136.198	0.692	0	50	ACAA	fda
NCCc1nc(C2CC2)no1	21046220	VOEMFJWEONPRDK-UHFFFAOYSA-N	153.185	0.448	0	50	ACAA	in-vitro
Cc1cc(C(=O)O)cc(N)n1	39123651	BARJEOMVLKJPRB-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
Nc1ncc(F)cc1C=O	66054169	WAPFBFSGMCGIAL-UHFFFAOYSA-N	140.117	0.615	0	50	ACAA	
CC1(O)CCC(N)CC1	66351498	KUKASNZJTIKRMH-UHFFFAOYSA-N	129.203	0.639	0	50	ACAA	
O=C(O)c1cc2n[nH]nc2cc1F	95348214	OXEDXRQTZIOASY-UHFFFAOYSA-N	181.126	0.795	0	50	ACAA	in-vitro
CC1(C)OB(O)c2cc(CN)ccc21	220055653	GOKXCNGZACOZPV-UHFFFAOYSA-N	191.039	0.098	0	50	ACAA	
CCOC(=O)[C@@H]1CNCC12CC2	233696258	IJRSWGHKSKSJGN-ZETCQYMHSA-N	169.224	0.549	0	50	ACAA	
C[C@@]12CC[C@@]3(C)OC[C@](CO)(CO1)N23	238856614	WOKUYHJTKOEMBG-ILWJIGKKSA-N	199.250	0.306	0	50	ACAA	in-vitro
CN(C)c1cnccc1-c1nn[nH]n1	888094365	MMXTVPJWKOPJJX-UHFFFAOYSA-N	190.210	0.328	0	50	ACAA	
CCOC(=O)C=C(O)C(=O)OCC	1903362749	JILRCVQYCFULEY-UHFFFAOYSA-N	188.179	0.555	0	50	ACAA	
NC(=O)c1cncc(Cl)n1	1101987	JEERXOCCQAMKAF-UHFFFAOYSA-N	157.560	0.229	0	50	ACAA	in-vitro
OCCOc1cccc(OCCO)c1	1692481	IAXFZZHBFXRZMT-UHFFFAOYSA-N	198.218	0.429	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NCC1CNC1	2386281	MOLUHRBHXXGWDP-UHFFFAOYSA-N	186.255	0.731	0	50	ACAA	in-vitro
Cc1cnccc1C(N)=O	2524982	QMDMUIQZTHZWGH-UHFFFAOYSA-N	136.154	0.489	0	50	ACAA	
CCn1nc(C)cc1C(N)=O	2568757	BAPVOVWXTHCGHX-UHFFFAOYSA-N	153.185	0.310	0	50	ACAA	in-vitro
CCOC(=O)NC(=O)CC(C)=O	3116927	KTKYFDJHFHNAOV-UHFFFAOYSA-N	173.168	0.238	0	50	ACAA	
CN1CCCCC[C@@H]1C(=O)O	3163304	ZIXXDILCCSWEGB-SSDOTTSWSA-N	157.213	0.945	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCCC1=O	13524475	POROIMOHDIEBBO-YFKPBYRVSA-N	142.154	0.830	0	50	ACAA	in-vitro
Nc1ncc2cc[nH]c2n1	18554478	YVVMIGRXQRPSIY-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
O=C(O)C(=O)N1CCc2ccccc21	19092902	VFSXKTOUXOEVGL-UHFFFAOYSA-N	191.186	0.660	0	50	ACAA	in-vitro
c1cc([C@H]2CCCN2)ncn1	19686454	AXENJVBPOZAZTL-SSDOTTSWSA-N	149.197	0.901	0	50	ACAA	in-vitro
COC(=O)C[C@@H]1CC[C@@H](O)C1	32223442	JKYJDPCEVAGWBX-RNFRBKRXSA-N	158.197	0.711	0	50	ACAA	in-vitro
CN1CCC[C@H](N)C1	32445478	QZSACHHNFDNCNB-LURJTMIESA-N	114.192	0.039	0	50	ACAA	in-vitro
CN1C[C@@H](CN)Oc2ccccc21	34581020	VPYSMSLDVAQICD-MRVPVSSYSA-N	178.235	0.843	0	50	ACAA	in-vitro
C[C@@H]1CNC(=O)N(C)C1	49584971	JXLBOVNBPLHYNZ-RXMQYKEDSA-N	128.175	0.278	0	50	ACAA	in-vitro
Cc1c(F)[nH]ccc1=O	95616319	IEWPKJXNONEVPG-UHFFFAOYSA-N	127.118	0.822	0	50	ACAA	in-vitro
OC1(CF)CCNCC1	95644245	YCPQAJYOWNDWAT-UHFFFAOYSA-N	133.166	0.070	0	50	ACAA	in-vitro
NCC(=O)[C@H]1C[C@H]2CC[C@H]1C2	114418844	BNUCRUYKAFGTAA-FXQIFTODSA-N	153.225	0.950	0	50	ACAA	
C#CCCCCC[C@@H](N)C(=O)O	149924486	KKQVZTIXWUMMAP-MRVPVSSYSA-N	169.224	0.982	0	50	ACAA	
CCOC(=O)[C@@]1(CN)C[C@@H]1CC	160926199	IJMYJDWJNOEGCC-IONNQARKSA-N	171.240	0.925	0	50	ACAA	
Cn1c(N)nnc1Br	212685314	ASCRLKYFHNEDMC-UHFFFAOYSA-N	177.005	0.160	0	50	ACAA	
O=C(O)[C@H]1CCc2cccc(=O)n21	214453292	NVNDBUIYEOKTDY-SSDOTTSWSA-N	179.175	0.420	0	50	ACAA	
C[C@H]([C@@H]1CCNC1)N1CCOCC1	238481364	FFHKMKDBJOIJCX-NXEZZACHSA-N	184.283	0.317	0	50	ACAA	
CC1(C)CN([C@@H]2CCCNC2)C1=O	256050264	DJHVIFYDSPVZIE-MRVPVSSYSA-N	182.267	0.607	0	50	ACAA	
C=CC(=O)N1CCO[C@@H](COC)C1	706651676	BDCVQAWTLJUGAF-MRVPVSSYSA-N	185.223	0.046	0	50	ACAA	
COC(=O)[C@@H]1CCNC12CC2	1775954767	HTXBOHBBMHWEQX-LURJTMIESA-N	155.197	0.302	0	50	ACAA	
Cc1ccn(CCC(=O)O)n1	266938	FPLLCFQUZAEVIE-UHFFFAOYSA-N	154.169	0.666	0	50	ACAA	in-vitro
CN(C)C[C@@H]1CCCC1=O	392594	QCHXYCFAPIOFIY-ZETCQYMHSA-N	141.214	0.917	0	50	ACAA	in-vitro
CCOC(=O)c1cncc(O)c1	492839	LFDNUOROKFFJLE-UHFFFAOYSA-N	167.164	0.964	0	50	ACAA	in-vitro
O=C(O)CCCCC(=O)C(=O)O	2508023	HABHUTWTLGRDDU-UHFFFAOYSA-N	174.152	0.285	0	50	ACAA	in-vitro
O=C(O)c1ccc(O)cc(=O)c1O	2519662	NDRZHADSYYGHMP-UHFFFAOYSA-N	182.131	0.156	0	50	ACAA	
CCN(CC)[C@@H]1CCS(=O)(=O)C1	3865819	UWCZTGHNTULPMO-MRVPVSSYSA-N	191.296	0.515	0	50	ACAA	
CCc1nnsc1C(=O)O	4207110	VPKZWNGODJNQKN-UHFFFAOYSA-N	158.182	0.799	0	50	ACAA	in-vitro
O=c1cn[nH]c(N2CCCCC2)n1	8767119	RAMLYTGWMPHHCV-UHFFFAOYSA-N	180.211	0.155	0	50	ACAA	
COc1ccc(N)cc1C(=O)O	9239600	LWWPSEIFAKNPKQ-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	in-vitro
CCOC(=O)c1c[nH]cn1	13281753	KLWYPRNPRNPORS-UHFFFAOYSA-N	140.142	0.586	0	50	ACAA	in-vitro
Nc1nnc2cccc(Cl)n12	17106200	IHZHBWVYQLECGM-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
CN1CCN(CC(C)(C)CN)CC1	19199886	NSYKKEXFLYMRPJ-UHFFFAOYSA-N	185.315	0.219	0	50	ACAA	
Nc1cnnc(Cl)c1	34225738	VZPMXMNGPUEPAS-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	
CN[C@H]1CCCC[C@@H]1NC	38541413	JRHPOFJADXHYBR-YUMQZZPRSA-N	142.246	0.736	0	50	ACAA	in-vitro
CCc1cc(N2CCNCC2)ncn1	40764844	IVAHAFXZXGBFQQ-UHFFFAOYSA-N	192.266	0.449	0	50	ACAA	
Nc1ncc(C(=O)O)c(C2CC2)n1	43558527	USRNLDWAUMPKHW-UHFFFAOYSA-N	179.179	0.634	0	50	ACAA	
C1CCN(C[C@@H]2CNCCCO2)CC1	49584963	PVKKESOUKDFXRZ-NSHDSACASA-N	198.310	0.851	0	50	ACAA	in-vitro
O=C1CCC2(CC1)CCC(=O)N2	51943317	YYOZWKYDAIYBRI-UHFFFAOYSA-N	167.208	0.778	0	50	ACAA	in-vitro
O=C(O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	100009263	FUBZERMWPMTSEB-DKXJUACHSA-N	196.202	0.984	0	50	ACAA	
CC1(C)OB(N2C=CNO2)OC1(C)C	169745856	WVTHTEZZXQDVIO-UHFFFAOYSA-N	198.031	0.798	0	50	ACAA	
OC1CC2(C1)CC(O)C2	238643745	GUPPBIZDTBVHEI-UHFFFAOYSA-N	128.171	0.282	0	50	ACAA	
Cc1cnn(C2CC2)c(=O)c1	536952966	GBMZPLDUSAGQFJ-UHFFFAOYSA-N	150.181	0.887	0	50	ACAA	
N=C(N)NC(=O)Cc1ccsc1	1615831681	FAXHJNFBEKWISX-UHFFFAOYSA-N	183.236	0.300	0	50	ACAA	
CC1(C)O[C@H]2CCNCC[C@H]2O1	1857783361	GWAPSOYQUVEKBR-OCAPTIKFSA-N	171.240	0.890	0	50	ACAA	
O=C(O)[C@H]1NCCc2ccccc21	135448	OXFGRWIKQDSSLY-VIFPVBQESA-N	177.203	0.958	0	50	ACAA	biogenic,in-vitro
NC(=O)c1ccc(N)cc1	157169	QIKYZXDTTPVVAC-UHFFFAOYSA-N	136.154	0.368	0	50	ACAA	in-vitro
Cc1ccncn1	2026722	LVILGAOSPDLNRM-UHFFFAOYSA-N	94.117	0.785	0	50	ACAA	in-vitro
COCCOCCOC(C)=O	2031599	BJINVQNEBGOMCR-UHFFFAOYSA-N	162.185	0.213	0	50	ACAA	
Cc1cnccc1N	4721887	VGJLGPCXUGIXRQ-UHFFFAOYSA-N	108.144	0.972	0	50	ACAA	in-vitro
CCOC(=O)c1cc(O)n(C)n1	5374425	DGKFSQSYGNVCAA-UHFFFAOYSA-N	170.168	0.302	0	50	ACAA	in-vitro
NC1=NCCC1	12946088	NJBMZYSKLWQXLJ-UHFFFAOYSA-N	84.122	0.137	0	50	ACAA	in-vivo
CC[C@@]1(CO)CCCNC1	15635644	XLRLUGYPWYNJGD-MRVPVSSYSA-N	143.230	0.759	0	50	ACAA	in-vitro
O=C(O)CCNc1ncccn1	21951166	RLUIOCBJPMRKTQ-UHFFFAOYSA-N	167.168	0.363	0	50	ACAA	
O=C1C[C@H]2CO[C@@H](C1)O2	34448131	HCXQQQLFLDDUNB-NTSWFWBYSA-N	128.127	0.091	0	50	ACAA	in-vitro
COC(=O)c1nc(C)ns1	39058036	SWQYWYUMRAIOJA-UHFFFAOYSA-N	158.182	0.633	0	50	ACAA	in-vitro
CC(C)N1CCC[C@@H](O)C1	39269041	QVUNMWQRCFABKL-MRVPVSSYSA-N	143.230	0.852	0	50	ACAA	
C[C@@H](NC(CO)CO)C1=CCCCC1	65501990	SVYZKVNPSJIHJL-SECBINFHSA-N	199.294	0.818	0	50	ACAA	
O=C(O)/C=C\c1n[nH]c(Cl)n1	74934367	GZNAFTZWFWSTFJ-UPHRSURJSA-N	173.559	0.556	0	50	ACAA	
CN1CC(C)(C)C[C@H]1C(=O)O	215478455	JEMJUABMNNBKBO-LURJTMIESA-N	157.213	0.801	0	50	ACAA	in-vitro
C/C=C/CC(=O)N1CCO[C@H](CN)C1	308387797	GEMBBNBYQGISLL-GKQMSVHHSA-N	198.266	0.139	0	50	ACAA	
C=CC(=O)NCCC1(CO)CC1	395886302	RJGZQRHHDVXMHP-UHFFFAOYSA-N	169.224	0.451	0	50	ACAA	
N[C@H](C(=O)O)C1C[C@H]2C[C@@H]2C1	575593359	CGZXFSSOWGGUPN-XAHCXIQSSA-N	155.197	0.444	0	50	ACAA	
NC(=O)N[C@@H]1CCCn2nccc21	630410574	IHUHIARKGSUBCC-ZCFIWIBFSA-N	180.211	0.386	0	50	ACAA	
N[C@@H](CC1CC1)C1(O)CCOCC1	958527587	ALSTVDODGRYEKJ-VIFPVBQESA-N	185.267	0.655	0	50	ACAA	
O=C(O)c1cc2c(cn1)COCC2	1857779957	JDMAKLSNTXJXQC-UHFFFAOYSA-N	179.175	0.853	0	50	ACAA	
CC1(C)C[C@@](C)(C(=O)O)CN1	1857782095	NVUBLNFXIPPHEV-MRVPVSSYSA-N	157.213	0.849	0	50	ACAA	
CCCc1nnc2n1CCOCC2	2356155728	KZWUDHZWIGWKAC-UHFFFAOYSA-N	181.239	0.803	0	50	ACAA	
Nc1cnc(C(=O)O)s1	1752172	FKKICIWSHIXJSI-UHFFFAOYSA-N	144.155	0.424	0	50	ACAA	
Nc1[nH]ncc1Cl	4244022	ZQJQHZKZIQYVIK-UHFFFAOYSA-N	117.539	0.645	0	50	ACAA	in-vitro
O=C1CCCN1CCC1CCNCC1	4298626	VXEDMQRKJUGYBQ-UHFFFAOYSA-N	196.294	0.999	0	50	ACAA	in-vitro
O=C1CCC(=O)N1C[C@H]1CS1	5282734	OJBYQQZPMRAOPF-YFKPBYRVSA-N	171.221	0.251	0	50	ACAA	
O=C1NC(=O)/C(=C\c2ccco2)N1	5513948	NTRZCUHJPUNEDE-GQCTYLIASA-N	178.147	0.460	0	50	ACAA	
Cn1c(=O)[nH]c2ccccc2c1=O	15424684	LFGZKCYBINPOTA-UHFFFAOYSA-N	176.175	0.227	0	50	ACAA	in-vitro
C[C@H](N)c1cncnc1	20441652	GWCPZMRPJBYIFM-YFKPBYRVSA-N	123.159	0.496	0	50	ACAA	in-vitro
C[C@H]1NCCN2CCC[C@@H]12	20999725	JTFHNFCIQLHQAY-SFYZADRCSA-N	140.230	0.443	0	50	ACAA	in-vitro
O=C1OCC2=C1CCCN2	26054351	YNLNSRDQBLUPBO-UHFFFAOYSA-N	139.154	0.181	0	50	ACAA	
CNc1nc(C(=O)O)cs1	40231585	NNIZZJACYYYSFG-UHFFFAOYSA-N	158.182	0.883	0	50	ACAA	
NC[C@@H](C(=O)O)C1CCCC1	44137411	IVWXKVVOMANSBP-SSDOTTSWSA-N	157.213	0.836	0	50	ACAA	
CCOC(=O)C(=O)CC1CC1	66345646	NEEXXQDCFONWJB-UHFFFAOYSA-N	156.181	0.919	0	50	ACAA	in-vitro
Cn1nc(N)cc1Cl	91692899	SEVSLCCFKWIBBN-UHFFFAOYSA-N	131.566	0.656	0	50	ACAA	in-vitro
CC(C)C(=O)NCN1CCOCC1	96026527	HKDOVLCFGACJBA-UHFFFAOYSA-N	186.255	0.048	0	50	ACAA	
O=c1[nH]c2ccnn2c2c1CCCC2	129032440	LKNUCDRXVKTMPZ-UHFFFAOYSA-N	189.218	0.901	0	50	ACAA	
NCC1(OCCO)CCSCC1	236213569	HENIIDWLIYRDNJ-UHFFFAOYSA-N	191.296	0.220	0	50	ACAA	
O=c1cc(Cl)[nH]c2ccnn12	238531847	QNNBWYYLICBZOI-UHFFFAOYSA-N	169.571	0.676	0	50	ACAA	
CNC(=O)c1ccc(CO)c(F)c1	307144868	MAEZIISKOIHUDI-UHFFFAOYSA-N	183.182	0.678	0	50	ACAA	
CC(C)C[C@@H](N)[C@]1(O)CCCOC1	958527727	FXNAWHBUNMXPOT-ZJUUUORDSA-N	187.283	0.901	0	50	ACAA	
CC(C)(C)[C@H](N)[C@@]1(O)CCCOC1	958528033	MQJMQPMZCZJKSW-WCBMZHEXSA-N	187.283	0.901	0	50	ACAA	
CC1(C)C[C@](O)([C@H](N)C2CC2)CO1	958528480	ULAPWGOHBOAVSS-PSASIEDQSA-N	185.267	0.654	0	50	ACAA	
C=CC(=O)N[C@@H]1CCC[C@@]1(C)O	1875374620	AMUSYZBFIOPRHO-VXNVDRBHSA-N	169.224	0.592	0	50	ACAA	
c1n[nH]c2c[nH]c(=NCC3CC3)nc12	2325808787	XBKUJQDNIFBDFZ-UHFFFAOYSA-N	189.222	0.597	0	50	ACAA	
O=C1C[C@H](c2ccccc2)C(=O)N1	400153	FVSWNQYFMNGPLF-MRVPVSSYSA-N	175.187	0.817	0	50	ACAA	in-vitro
CSc1nccc(N)n1	730481	HGGXLEAHOVIYKT-UHFFFAOYSA-N	141.199	0.781	0	50	ACAA	in-vitro
O=C1CCCNCC1	1420540	GMHPWGYTSXHHPI-UHFFFAOYSA-N	113.160	0.329	0	50	ACAA	in-vitro
N=C(N)NCc1ccc2c(c1)OCO2	1458848	QVBNBQQABMECQB-UHFFFAOYSA-N	193.206	0.398	0	50	ACAA	
CC(C)(C)S(=O)(=O)O	1602578	XCJGLBWDZKLQCY-UHFFFAOYSA-N	138.188	0.673	0	50	ACAA	in-vitro
CCOC(=O)[C@H](C)F	1674837	ODMITNOQNBVSQG-BYPYZUCNSA-N	120.123	0.908	0	50	ACAA	
O=Cc1cnc(N2CCOCC2)nc1	4487047	XDMVIYFKCVJZHK-UHFFFAOYSA-N	193.206	0.126	0	50	ACAA	in-vitro
Nc1ccc(CC(=O)O)cc1N	5932962	LIOBPVZSSVYQSS-UHFFFAOYSA-N	166.180	0.478	0	50	ACAA	
C[C@]1(CN)CCCO1	6032068	DLKKHCBCEHVVFW-ZCFIWIBFSA-N	115.176	0.514	0	50	ACAA	in-vitro
CCOC(=O)CC(=O)[C@H]1CCCO1	8700380	DVSIOGDCWXTPTK-MRVPVSSYSA-N	186.207	0.688	0	50	ACAA	in-vitro
Nc1ccc2c(O)n[nH]c2c1	14983600	RVEOZWSYDIHKIB-UHFFFAOYSA-N	149.153	0.851	0	50	ACAA	
Nc1csc(N2CCOCC2)n1	26444133	HGXLNZXTYOPVHM-UHFFFAOYSA-N	185.252	0.562	0	50	ACAA	in-vitro
Cc1nnc(C)o1	35569014	YVDWFZIVIIKYBQ-UHFFFAOYSA-N	98.105	0.686	0	50	ACAA	in-vitro
CNC(=O)Cc1ccc(O)cc1	39341300	DVYKQANXDBJSGF-UHFFFAOYSA-N	165.192	0.681	0	50	ACAA	
c1cnn([C@@H]2CCNC2)c1	47218682	ZUZKWDPTWJFIPQ-SSDOTTSWSA-N	137.186	0.418	0	50	ACAA	in-vitro
Cc1cccc2nc(N)nn12	71864233	VAXDBHYMMQDBLA-UHFFFAOYSA-N	148.169	0.620	0	50	ACAA	in-vitro
O[C@H]1CN=C2C=CC=CN2C1	100438837	DPBHGWNPLYZDOZ-ZETCQYMHSA-N	150.181	0.145	0	50	ACAA	biogenic,in-vitro
CCOC(=O)C1[C@@H]2CC(=O)C[C@@H]12	100676314	KWLBCWQUIUVLCR-RNFRBKRXSA-N	168.192	0.775	0	50	ACAA	in-vitro
CCCC(=O)[C@H]1C(=O)C[C@@H](C)OC1=O	102942765	WDNSVQDFZXRALY-MUWHJKNJSA-N	198.218	0.876	0	50	ACAA	
CN(C)C(=O)c1cnc(Cl)cn1	115103374	IBZOWEQTYFZAEX-UHFFFAOYSA-N	185.614	0.832	0	50	ACAA	
CC[C@@H](C)c1nc2c(c(=O)[nH]1)CNC2	132270018	GSLGIGPJCZWJCL-ZCFIWIBFSA-N	193.250	0.887	0	50	ACAA	
C[C@@H]1COC[C@H](CC(=O)O)O1	137254558	DULDIFHRRJDMTR-RITPCOANSA-N	160.169	0.265	0	50	ACAA	
NCCC[C@@H]1CC[C@@H](C(=O)O)O1	145177844	CBFBFIYBRJOLRQ-RQJHMYQMSA-N	173.212	0.358	0	50	ACAA	
COC(=O)c1ncc(OC)cc1N	238361379	GPCBPRYSYFNAJG-UHFFFAOYSA-N	182.179	0.459	0	50	ACAA	
C=CC(=O)N[C@H]1CO[C@@H](C)C1	402234512	VZIMORNZQBLLAL-NKWVEPMBSA-N	155.197	0.466	0	50	ACAA	
CC1(C)COCC[C@@H]1O	575436271	CQJFCJPBJHSCFI-LURJTMIESA-N	130.187	0.794	0	50	ACAA	
C[C@@H]1CC[C@H](C2OCCO2)NC1	1535539144	OZHFHRNZFBIAAR-HTQZYQBOSA-N	171.240	0.747	0	50	ACAA	
C=CC(=O)NCCC1(C(=O)O)CCC1	1776004689	OGIKSSIJPMMNDD-UHFFFAOYSA-N	197.234	0.934	0	50	ACAA	
NC[C@]12CCC[C@]1(CO)C2	1857783152	VCLYJBVSMFBGLS-HTQZYQBOSA-N	141.214	0.498	0	50	ACAA	
O=Cc1ccccc1N1CCNCC1	4203042	NITSFGVLNGNYOS-UHFFFAOYSA-N	190.246	0.909	0	50	ACAA	in-vitro
O=C(O)C[C@@H]1CCOC1	4203848	JSWKBJIKVSXWDJ-YFKPBYRVSA-N	130.143	0.498	0	50	ACAA	in-vitro
Cc1nc2n(n1)C[C@@H](O)CS2	4388423	DPAYLXMDZVRDOT-RXMQYKEDSA-N	171.225	0.053	0	50	ACAA	
COc1ccc(CNN)c(OC)c1	19169341	QUDDWKCRVBNHSA-UHFFFAOYSA-N	182.223	0.667	0	50	ACAA	in-vitro
CCCCN1C(=O)C(=O)N(C)C1=O	25573299	KFNNXWLFHBRQTN-UHFFFAOYSA-N	184.195	0.207	0	50	ACAA	
O=C1NCCNc2ccccc21	34129210	WCNVOWWRJIZZKA-UHFFFAOYSA-N	162.192	0.842	0	50	ACAA	in-vitro
COC(=O)[C@](C)(N)C(C)C	39072815	OQQLWOQWKDIFEB-SSDOTTSWSA-N	145.202	0.533	0	50	ACAA	
N[C@H]1CN(C2CCCCC2)C[C@@H]1O	71773790	RQSKRJYCVHMDIH-UWVGGRQHSA-N	184.283	0.323	0	50	ACAA	
N=C(N)c1cncc(F)c1	143075321	BTLMVSXTXYJTNE-UHFFFAOYSA-N	139.133	0.505	0	50	ACAA	in-vitro
CC(C)(O)[C@@H]1CCN1	143873762	CEKVXGHJKQTHHH-YFKPBYRVSA-N	115.176	0.119	0	50	ACAA	
O=C1C[C@H]([C@@H]2CCCO2)CN1	145464745	WBGBWRPLEQSZBQ-BQBZGAKWSA-N	155.197	0.302	0	50	ACAA	
O[C@@H]1CC[C@H]2CCN[C@H]21	148026636	RVUBHWGJRCJPSK-RRKCRQDMSA-N	127.187	0.119	0	50	ACAA	
C=CC(=O)N1CC=C(COC)CC1	165963396	FFVKPWHJJKHXJN-UHFFFAOYSA-N	181.235	0.978	0	50	ACAA	
O=C1CNc2ncc(C(=O)O)cc2N1	204411616	LBYXQHHNIOLDLY-UHFFFAOYSA-N	193.162	0.144	0	50	ACAA	
CN1CCC(F)(F)[C@H](O)C1	222831075	FRNCYUTVQQCONL-RXMQYKEDSA-N	151.156	0.318	0	50	ACAA	
Cc1nccc2nc[nH]c(=O)c12	238492851	PXPIZWWOBPDZCU-UHFFFAOYSA-N	161.164	0.627	0	50	ACAA	
O=C(O)c1cnn2c1CCCN2	238697470	SFYNZVOVHFCHRZ-UHFFFAOYSA-N	167.168	0.071	0	50	ACAA	
C[C@@H]1[C@H](O)[C@H]2[C@@H]1C(C)(C)S2(=O)=O	253590598	IDKDJUVQBOJVIU-BNHYGAARSA-N	190.264	0.189	0	50	ACAA	
COC(=O)C1(C(=O)O)CC(F)(F)C1	585669940	AFCJTHIVWPAUMK-UHFFFAOYSA-N	194.133	0.660	0	50	ACAA	
N=C1C=CC=C/C1=C(/N)NO	888092673	VSHNWKCZUHMIPE-UOBFQKKOSA-N	151.169	0.281	0	50	ACAA	
N=[S@]1(=O)NC(=O)c2ccccc21	1772618476	HJLKMRCBLRKKQP-LBPRGKRZSA-N	182.204	0.751	0	50	ACAA	
O=C(O)c1cc(O)cc(C(=O)O)c1	409374	QNVNLUSHGRBCLO-UHFFFAOYSA-N	182.131	0.789	0	50	ACAA	biogenic,in-vitro
Cc1cc(N)c2c(n1)N(C)CC2	507372	UZFDBAZYGWDJRG-UHFFFAOYSA-N	163.224	0.965	0	50	ACAA	
COc1ccc([C@H](N)CC(=O)O)cn1	2529277	JWSDJSZHYFNBEN-SSDOTTSWSA-N	196.206	0.565	0	50	ACAA	in-vitro
C/C=C/CC(=O)NCC(=O)O	3053220	UQABBNSAHBYQRV-NSCUHMNNSA-N	157.169	0.153	0	50	ACAA	
CC(=O)NCCCCCN	5160191	RMOIHHAKNOFHOE-UHFFFAOYSA-N	144.218	0.252	0	50	ACAA	endogenous,in-man
CN(C)c1nc(N)nc(C2CC2)n1	6830343	SFPXQYOZUGOKSD-UHFFFAOYSA-N	179.227	0.397	0	50	ACAA	in-vitro
NNCc1ccccn1	19172755	XDWXXCFPUDFKBE-UHFFFAOYSA-N	123.159	0.045	0	50	ACAA	in-vitro
CC(=O)[C@H]1CCCC1=O	19701894	OSWDNIFICGLKEE-ZCFIWIBFSA-N	126.155	0.945	0	50	ACAA	in-vitro
Cc1ncc(CN)cn1	20439187	OYRGKUTZSTXSQS-UHFFFAOYSA-N	123.159	0.244	0	50	ACAA	in-vitro
C[C@@H](C(=O)O)c1ncccn1	26896023	YQMWOWKVXYJNFX-RXMQYKEDSA-N	152.153	0.665	0	50	ACAA	in-vitro
CN[C@@H]1CCCOC1	34236302	CBPPRONALWRIKK-ZCFIWIBFSA-N	115.176	0.385	0	50	ACAA	in-vitro
CC1(N)CN(C(=O)OC(C)(C)C)C1	44682103	LDWZHGRHSCFIJE-UHFFFAOYSA-N	186.255	0.955	0	50	ACAA	in-vitro
Cc1c[nH]c2nc(CN)ncc12	82404832	GFWXPFZYBHGCHR-UHFFFAOYSA-N	162.196	0.725	0	50	ACAA	
Nc1noc(C2CCC2)n1	82539145	KXPMDRVVCYBVFR-UHFFFAOYSA-N	139.158	0.919	0	50	ACAA	
NC(=O)C1(C(F)(F)F)CC1	116410411	IRUVVVCBXQYUCN-UHFFFAOYSA-N	153.103	0.814	0	50	ACAA	in-vitro
COC(=O)c1ccc2c(N)n[nH]c2c1	148812640	JBNDPDJGDUNATA-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	
C=CC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C	307723756	WENQXHDPCKZFMH-GJMOJQLCSA-N	169.224	0.855	0	50	ACAA	
NC[C@H]1CCC2(CCC2)[C@H]1O	1536221850	KLQMCEOOVRLUGR-SFYZADRCSA-N	155.241	0.886	0	50	ACAA	
CC12CC(N)(CCO1)C2	1775956341	PDQVEUJXRWCYLN-UHFFFAOYSA-N	127.187	0.657	0	50	ACAA	
O=C(O)C[C@H]1CCC2(CNC2)CO1	1857782925	DEHJIVWWXGNSHW-SSDOTTSWSA-N	185.223	0.230	0	50	ACAA	
O=C(O)[C@H]1Cc2ccccc2CN1	105273	BWKMGYQJPOAASG-SECBINFHSA-N	177.203	0.786	0	50	ACAA	biogenic,in-vitro
N=C(N)c1ccc(O)cc1	154053	YYXYBWIDIWTCGS-UHFFFAOYSA-N	136.154	0.676	0	50	ACAA	in-vitro
COC(=O)CCc1csc(N)n1	273627	JWDGXHZFNYKFGE-UHFFFAOYSA-N	186.236	0.831	0	50	ACAA	in-vitro
O=CNCc1ccco1	1529539	RAZUCHVCRRKTKX-UHFFFAOYSA-N	125.127	0.526	0	50	ACAA	in-vitro
CCNC[C@H]1CCCO1	1632713	HLSDMLXXPIEJFI-SSDOTTSWSA-N	129.203	0.775	0	50	ACAA	in-vitro
CC(=O)C(C)(C)O	1687020	BNDRWEVUODOUDW-UHFFFAOYSA-N	102.133	0.346	0	50	ACAA	in-vitro
C[C@@](N)(CO)c1ccccc1	2539899	WAQCLDRCXNFRBI-SECBINFHSA-N	151.209	0.853	0	50	ACAA	biogenic,in-vitro
CC(C)(CO)CCCN	2584495	ZOOPONUAQQEUQX-UHFFFAOYSA-N	131.219	0.744	0	50	ACAA	in-vitro
Cc1nsc(N)n1	8652409	DJKUIGPCSNRFRK-UHFFFAOYSA-N	115.161	0.429	0	50	ACAA	in-vitro
Nc1cnn(CC(F)F)c1	12397692	LMAYRTOWGOVCOR-UHFFFAOYSA-N	147.128	0.730	0	50	ACAA	in-vitro
CCOC(=O)c1nnc(C)o1	14988214	WSWXWCDHGTWBRW-UHFFFAOYSA-N	156.141	0.555	0	50	ACAA	in-vitro
CC(C)CNN	19169388	NGSOWKPBNFOQCR-UHFFFAOYSA-N	88.154	0.106	0	50	ACAA	in-vitro
Cc1c[nH]c([C@@H](C)N)n1	37412391	KLZMGVSSVJMZJW-RXMQYKEDSA-N	125.175	0.738	0	50	ACAA	
CNc1cncnc1	39053254	XGFYAAUZMZFRRN-UHFFFAOYSA-N	109.132	0.518	0	50	ACAA	in-vitro
O=C1CCCn2cncc21	39078220	SPZRVKIZAPHPOR-UHFFFAOYSA-N	136.154	0.860	0	50	ACAA	in-vitro
O=C(NC1(C(=O)O)CC1)C(F)(F)F	39084375	ZWFYYKVOJQHLTH-UHFFFAOYSA-N	197.112	0.282	0	50	ACAA	in-vitro
O=C(O)c1n[nH]c(Br)n1	40448502	PDLIDTOGYMYMLD-UHFFFAOYSA-N	191.972	0.265	0	50	ACAA	in-vitro
CCOc1c(C(=O)O)cnn1C	72226499	WGTLSYLJSFTANC-UHFFFAOYSA-N	170.168	0.517	0	50	ACAA	
CCOC(=O)c1cnc2ccnn2c1	72482155	BMYWIFFHYYKNFM-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
O=C1Nc2ccccc2[C@@]12CCNC2	95630123	FQSHLSLQUHZOMV-NSHDSACASA-N	188.230	0.870	0	50	ACAA	in-vitro
O=C1C[C@@H](C(F)F)CN1	117825862	OCJFFBJHASDJJJ-GSVOUGTGSA-N	135.113	0.388	0	50	ACAA	in-vitro
CCc1ncc2n1C(=O)NCC2	170621745	VDFFYNGKDKGBND-UHFFFAOYSA-N	165.196	0.559	0	50	ACAA	
COc1ccc(N)c(F)n1	238362745	SEHLZVIHAJOZOT-UHFFFAOYSA-N	142.133	0.812	0	50	ACAA	
O=C(O)[C@@H]1CCO[C@H]1C1CCNCC1	238856615	WOLODJMBDSVGDP-BDAKNGLRSA-N	199.250	0.476	0	50	ACAA	
COC(=O)c1nn(C)c2ncccc12	263624432	QJZPELFMRPJGMZ-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	
CC1=CN(O)C(C)(C)[C@H](O)[N+]1=O	334138553	PINKESGGUNWLKE-LURJTMIESA-N	173.192	0.428	0	50	ACAA	
CCC[C@H]1CNC(=O)[C@H](C(=O)O)C1	521400677	PCZOSYXMYCHIPZ-RNFRBKRXSA-N	185.223	0.623	0	50	ACAA	
C[C@@]12CC[C@@](CN)(CO1)C2	1554770927	PERBMUDZDRHVLG-JGVFFNPUSA-N	141.214	0.904	0	50	ACAA	
C[C@H](C[C@@H](C)C(=O)O)C(=O)O	401412	VIWYMIDWAOZEAZ-RFZPGFLSSA-N	160.169	0.818	0	50	ACAA	
CC(C)CO[N+](=O)[O-]	2034837	LNNXFUZKZLXPOF-UHFFFAOYSA-N	119.120	0.851	0	50	ACAA	
Cc1ccc(CNCCO)o1	2522939	HIZNEGARRMKWNB-UHFFFAOYSA-N	155.197	0.670	0	50	ACAA	in-vitro
Cc1nn(CCO)c(C)c1C=O	19091380	SRKILWHHZYRBAS-UHFFFAOYSA-N	168.196	0.305	0	50	ACAA	in-vitro
CCCOC(=O)CCO	20232648	KNCDNPMGXGIVOM-UHFFFAOYSA-N	132.159	0.322	0	50	ACAA	
CCOC(=O)c1ccnnc1	22008426	FVBGGKYTKXFLOV-UHFFFAOYSA-N	152.153	0.653	0	50	ACAA	in-vitro
COCn1cccc1C(=O)O	39066474	IRPPLMHQADTKLU-UHFFFAOYSA-N	155.153	0.790	0	50	ACAA	
O=S1(=O)C[C@H]2CC=CC[C@H]21	45070036	CKDNDHLCFIKKLX-RNFRBKRXSA-N	158.222	0.750	0	50	ACAA	
Cc1cc(C[C@@H](C)N)on1	45328645	JBKSNFMGMNTTLU-RXMQYKEDSA-N	140.186	0.873	0	50	ACAA	in-vitro
COC(=O)[C@@]1(C)CCNC1	62919799	NDFMJADIWGFRLL-ZETCQYMHSA-N	143.186	0.159	0	50	ACAA	in-vitro
Cc1cnc(C(=O)O)c(C)n1	71617496	QBTHZBYYZUTCNC-UHFFFAOYSA-N	152.153	0.792	0	50	ACAA	
O=C(O)c1nccc2cn[nH]c12	82404727	WSCQBSMPWSLCEW-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
COC(=O)c1cncc(C(=O)O)c1C	238333747	ICISDSBCSNJXOA-UHFFFAOYSA-N	195.174	0.875	0	50	ACAA	
COC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@H]2N	306484220	HMSNDRWYYNZIOH-UYXSQOIJSA-N	183.251	0.923	0	50	ACAA	
CC[C@@H]1NCC[C@@H]1N1CCOCC1	575548275	CLLNYPFUSOTJHW-UWVGGRQHSA-N	184.283	0.459	0	50	ACAA	
Cc1cc(CN2CC[C@@H](CO)C2)n[nH]1	670470850	DCRKHFZQJJURHM-SECBINFHSA-N	195.266	0.532	0	50	ACAA	
COc1ccc(N)c(N)c1	152529	AGAHETWGCFCMDK-UHFFFAOYSA-N	138.170	0.860	0	50	ACAA	in-vitro
C[C@H]1C=C[C@H](C)N1	2140989	TXQDHQBSNAJSHQ-WDSKDSINSA-N	97.161	0.923	0	50	ACAA	in-vitro
Oc1ncnc(CF)c1F	3130171	SDANZFALVPOFQE-UHFFFAOYSA-N	146.096	0.791	0	50	ACAA	
O=c1[nH]c(CO)nc2ccccc12	5939826	QXGGDTNBLBJSIJ-UHFFFAOYSA-N	176.175	0.415	0	50	ACAA	in-vitro
N[C@@H](CCO)C1CC1	12953590	UELSFEZAVWXJFT-LURJTMIESA-N	115.176	0.106	0	50	ACAA	in-vitro
COCC1(C(=O)O)CCC1	21953279	RCYWGWYQQBABKC-UHFFFAOYSA-N	144.170	0.888	0	50	ACAA	in-vitro
CCN1CCNC[C@H]1C	22798698	AKCOBIDAJNERRN-SSDOTTSWSA-N	128.219	0.300	0	50	ACAA	in-vitro
COC(=O)[C@@]1(C)CCCN1	34101736	CCNBDZFBJCGDIV-SSDOTTSWSA-N	143.186	0.302	0	50	ACAA	in-vitro
O=C1C[C@@H](NC2CCCCC2)C(=O)N1	36853391	DBHHBVCYMKHDIF-MRVPVSSYSA-N	196.250	0.324	0	50	ACAA	
Nc1ncc(Cl)nc1C(=O)O	38540610	TZEPSUWOCPVNMM-UHFFFAOYSA-N	173.559	0.410	0	50	ACAA	in-vitro
Cc1cc(N)c(C(N)=O)cc1F	68576292	HLZUHAKHLQHOJH-UHFFFAOYSA-N	168.171	0.815	0	50	ACAA	in-vitro
CNC(=O)c1ncccc1C	70024247	ALAICFZGGPOHBJ-UHFFFAOYSA-N	150.181	0.750	0	50	ACAA	
Oc1ccnc(N2CCOCC2)c1F	72265941	WKTXUGMKDNNHHE-UHFFFAOYSA-N	198.197	0.763	0	50	ACAA	in-vitro
CC1(CO)CCOCC1	83138077	HKNGCILTDHGUEO-UHFFFAOYSA-N	130.187	0.795	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C[C@@H](O)C1(C)C	95743270	CXBVPPWGWUOBMX-NTSWFWBYSA-N	158.197	0.566	0	50	ACAA	in-vitro
CC1(C)C[C@@H](N)CO1	96032220	KBEFRPWLPUMNCO-RXMQYKEDSA-N	115.176	0.513	0	50	ACAA	
CC(C)(C)OC(=O)N1[C@H]2CNC[C@H]1C2	100033166	OUFBVDKNEWUFHP-HTQZYQBOSA-N	198.266	0.968	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1N2	101328666	PZYIEJIXPMWKPS-XLPZGREQSA-N	169.224	0.690	0	50	ACAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2	104396429	LAZFLHAAIKYNNV-JIGDXULJSA-N	141.214	0.652	0	50	ACAA	
NC(=O)c1cccc2[nH]nnc12	116880163	VKMHAJDSSBSCEM-UHFFFAOYSA-N	162.152	0.057	0	50	ACAA	
C[C@H]([C@@H]1CCNC1)N1CC[C@@H](O)C1	238481377	DTOPDICROYGMMP-OPRDCNLKSA-N	184.283	0.051	0	50	ACAA	
COC(=O)[C@@H]1[C@H]2CC[C@H]2[C@H]1C(=O)OC	247823048	IRWZCJORYRHNJA-ULAWRXDQSA-N	198.218	0.605	0	50	ACAA	
CN1C[C@H]2C[C@H](C(=O)O)C[C@H]2C1	250640110	SXEMVPGMOQZSTN-RNLVFQAGSA-N	169.224	0.659	0	50	ACAA	
CC(C)(C)[C@@H]1CNC(=O)[C@@H](C(=O)O)C1	521400251	CKBRUPWCFKHQOK-BQBZGAKWSA-N	199.250	0.869	0	50	ACAA	
CN1C[C@@H]2[C@H](N)[C@@H]3C[C@H]1[C@@H]2C3	601012411	FWWVKBVWIPYWGA-QKAWAISNSA-N	152.241	0.284	0	50	ACAA	
O=C1NC[C@@H](O)CC12CCC2	714524177	XRGDSACXNTWKMO-LURJTMIESA-N	155.197	0.038	0	50	ACAA	
CC1(C)CNCC[S@@]1(=N)=O	1857780005	ROZBIBMOFQUHTE-SNVBAGLBSA-N	162.258	0.415	0	50	ACAA	
COC(OC)(OC)OC	388211	AHJWSRRHTXRLAQ-UHFFFAOYSA-N	136.147	0.183	0	50	ACAA	
CC(C)COC(N)=O	393921	BRUZQRBVNRKLJG-UHFFFAOYSA-N	117.148	0.738	0	50	ACAA	
CN(C)c1nc(N)nc(Cl)n1	1592072	SIVRBYULLRGOGD-UHFFFAOYSA-N	173.607	0.173	0	50	ACAA	
Nc1cccc(CCO)c1	2583499	FNUKLSVGSFFSLI-UHFFFAOYSA-N	137.182	0.804	0	50	ACAA	in-vitro
Cc1nc(N)oc1C	3407837	VHZVSAXCIKCRAK-UHFFFAOYSA-N	112.132	0.874	0	50	ACAA	in-vitro
C[C@@](O)(CN)c1ccccc1	11803498	BDNDQOCRJGGSJO-SECBINFHSA-N	151.209	0.853	0	50	ACAA	in-vitro
COc1cnn(C(C)(C)C)c(=O)c1O	12381791	IISYASUYSMVWOM-UHFFFAOYSA-N	198.222	0.713	0	50	ACAA	
COC[C@H](N)c1ccccn1	19091486	CRAPMNZDZNLZGR-ZETCQYMHSA-N	152.197	0.728	0	50	ACAA	in-vitro
CNCc1cn(C)cn1	20441559	RSAZAAWMBSYBFM-UHFFFAOYSA-N	125.175	0.140	0	50	ACAA	
COC(=O)CCc1nnc(N)s1	36226141	XKJBTZLTBJXIEN-UHFFFAOYSA-N	187.224	0.226	0	50	ACAA	in-vitro
C[C@@H]1Oc2cccnc2NC1=O	71485488	NAUMYXMBWPUXRJ-YFKPBYRVSA-N	164.164	0.801	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC=CC[C@@H]1N	71495152	PIPIDLZHXZUHIZ-RQJHMYQMSA-N	155.197	0.453	0	50	ACAA	
O=C(O)c1cc2n(n1)CSC2	145399358	JQUZEOOLVTXZMT-UHFFFAOYSA-N	170.193	0.786	0	50	ACAA	
COC(=O)[C@@H]1CCNCC1(C)C	215526839	OXWOWPPWADRGGB-ZETCQYMHSA-N	171.240	0.795	0	50	ACAA	in-vitro
CCOC(=O)c1nc2c(o1)CCNC2	238298259	CBHSERFFJRMHBW-UHFFFAOYSA-N	196.206	0.497	0	50	ACAA	
O=C1[C@H]2C[C@@H]3C(=O)[C@@H]4C[C@H]1[C@@H]1[C@H]2[C@@H]3[C@H]41	252613533	JCPLXUSSEKKBOJ-DCCPSORISA-N	188.226	0.902	0	50	ACAA	
CN(C1CC1)C1CC(C(=O)O)C1	693025282	UHPOCLYTECXPEY-UHFFFAOYSA-N	169.224	0.944	0	50	ACAA	
C=CC(=O)N1C[C@@H](O)C[C@H]1C1CC1	1776005052	YZQJKEFZVLASSW-IUCAKERBSA-N	181.235	0.544	0	50	ACAA	
C[C@H](C(=O)O)[C@H](C)CC(=O)O	394319	LQNGULJVMSGMOE-UHNVWZDZSA-N	160.169	0.818	0	50	ACAA	in-vitro
Nn1cnc2ccccc2c1=O	501340	XZRJWCFKYOZVIH-UHFFFAOYSA-N	161.164	0.110	0	50	ACAA	
CNS(=O)(=O)c1ccccc1	1706935	SVDVKEBISAOWJT-UHFFFAOYSA-N	171.221	0.595	0	50	ACAA	
CC1(C)C[C@H](O)[C@@H](O)C1	1717825	KGUCQDAECKHULR-WDSKDSINSA-N	130.187	0.528	0	50	ACAA	
C/C=C(\C)C(=O)NCC(=O)O	2522750	WRUSVQOKJIDBLP-HWKANZROSA-N	157.169	0.153	0	50	ACAA	endogenous,in-man
CCCN1CCC(N)CC1	2534288	ZCYVGFQRDRGDJM-UHFFFAOYSA-N	142.246	0.820	0	50	ACAA	in-vitro
OCCCCCC[C@H](O)CO	2576979	GKCGJDQACNSNBB-QMMMGPOBSA-N	162.229	0.282	0	50	ACAA	in-vitro
O=C(O)c1nccnc1Cl	4202326	PMRPVXLESNMKLG-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
O=C(O)[C@H](F)C(F)(F)F	12954030	GPKYZQLMEPJAGJ-SFOWXEAESA-N	146.039	0.971	0	50	ACAA	in-vitro
N[C@@H]1CCN(CC2CC2)C1	22942086	WWZAQUJXWBZQLQ-MRVPVSSYSA-N	140.230	0.429	0	50	ACAA	in-vitro
CCN(C)C(C)(C)CN	23094233	CSGYGWFTUJILNJ-UHFFFAOYSA-N	130.235	0.675	0	50	ACAA	in-vitro
O=C(O)CCN1C[C@@H]2CC[C@H]1C2	34933690	LHRODJLGQBVMHT-SFYZADRCSA-N	169.224	0.945	0	50	ACAA	
CC(C)(C)[C@](C)(N)C(=O)O	39072816	QIGAECVGPWRCHY-SSDOTTSWSA-N	145.202	0.835	0	50	ACAA	in-vitro
Nc1n[nH]c2cccc(C(=O)O)c12	98180471	YYTKSZWPLVNZPP-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	in-vitro
Cn1nc2cccc(C(=O)O)c2n1	117784763	KUXCTVDIVRUDIF-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	
CCOC(=O)[C@H](N)c1ccns1	259467020	AXKDOIZPXAJNFB-ZCFIWIBFSA-N	186.236	0.706	0	50	ACAA	
C[C@H]1Cn2nc(C(=O)O)cc2CN1	306574489	IKDDCRCFFDTSHJ-YFKPBYRVSA-N	181.195	0.073	0	50	ACAA	
NCCN1CC[C@H](CF)C1	409430655	QZDFIMRQMVCNDO-SSDOTTSWSA-N	146.209	0.237	0	50	ACAA	
CN(C)C[C@@H](N)C(F)(F)F	575166161	QQKPSQIGXAYECH-SCSAIBSYSA-N	156.151	0.438	0	50	ACAA	
O=C(O)[C@H]1CO[C@@H](Cn2cccn2)C1	1772717852	BLNDKKZDAQYHJR-HTQZYQBOSA-N	196.206	0.373	0	50	ACAA	
O[C@H]1CCCNCCC1(F)F	1857787311	FPKYMJDPKWXHAV-LURJTMIESA-N	165.183	0.756	0	50	ACAA	
CC(C)CN1CCO[C@@H](CN)C1	4206143	JZLWZSHYJMTUMA-VIFPVBQESA-N	172.272	0.302	0	50	ACAA	in-vitro
CN1C(=O)Cc2cccnc21	34596312	PIKWRIBNROHTRO-UHFFFAOYSA-N	148.165	0.601	0	50	ACAA	in-vitro
NC(=O)c1cccn2ccnc12	39065568	RTOOXYYLJSASHM-UHFFFAOYSA-N	161.164	0.433	0	50	ACAA	
O[C@H]1C=C[C@H]2CC[C@H]12	43761645	CHVHTNKNFDHNOJ-VQVTYTSYSA-N	110.156	0.943	0	50	ACAA	
O=C(O)CNc1cncc(Cl)n1	44137199	LXNXFXLBTPXCNM-UHFFFAOYSA-N	187.586	0.627	0	50	ACAA	in-vitro
c1nc([C@@H]2CCCNC2)no1	60393378	FAPUBBZZFHTOQQ-ZCFIWIBFSA-N	153.185	0.537	0	50	ACAA	
COC(=O)[C@H](CCSC)NC=O	97756776	RNIOGTYYPVIKRQ-LURJTMIESA-N	191.252	0.027	0	50	ACAA	
O=C1O[C@H]2C[C@H]3C[C@H]1[C@H]2C3	112994896	ARGGOKUVIPUXPJ-JWXFUTCRSA-N	138.166	0.958	0	50	ACAA	
CCOC(=O)CCCn1ccnn1	143707251	PMUFVGPLRZZRNC-UHFFFAOYSA-N	183.211	0.621	0	50	ACAA	
CS(=O)(=O)CC1CCC(=O)CC1	238856187	VGYRBVCJFWJEJB-UHFFFAOYSA-N	190.264	0.790	0	50	ACAA	
Cc1noc([C@H]2C[C@H]3CC[C@H]2N3)n1	250891748	DCXSASGOFIVZCG-GJMOJQLCSA-N	179.223	0.986	0	50	ACAA	
C[C@@]1(CN)C[C@H]2CC[C@H]1O2	251210159	XISFJJPBCFNFHU-PRJMDXOYSA-N	141.214	0.903	0	50	ACAA	
Nc1ccn(C2COC2)n1	685951297	XOQLCZBSKWTPLO-UHFFFAOYSA-N	139.158	0.037	0	50	ACAA	
C=CC(=O)N1CCO[C@H](C)CC1	720403054	AFTOHVDKHINXTK-MRVPVSSYSA-N	169.224	0.810	0	50	ACAA	
NC(=O)c1ccnc(Cl)c1	154099	DEMJOLRJLACBRX-UHFFFAOYSA-N	156.572	0.834	0	50	ACAA	in-vitro
c1cncc(-c2nnn[nH]2)c1	156162	SECHDFHDDVELCV-UHFFFAOYSA-N	147.141	0.262	0	50	ACAA	in-vitro
COC(=O)c1nc(Cl)cnc1N	343404	JGAJCAJHSHUPGH-UHFFFAOYSA-N	187.586	0.499	0	50	ACAA	in-vitro
CCC(=O)[C@@H](C)C(=O)OC	391422	AVNZOGNVFGETNQ-RXMQYKEDSA-N	144.170	0.775	0	50	ACAA	
O=C(O)C[C@@H]1CCCN1	2504856	ADSALMJPJUKESW-YFKPBYRVSA-N	129.159	0.213	0	50	ACAA	endogenous,in-man
NCCCn1cccn1	2584854	JSXVMXHCFBPCLV-UHFFFAOYSA-N	125.175	0.232	0	50	ACAA	in-vitro
O=[P@@]1(O)COc2ccccc21	4099490	WXGQVIIOYNABAI-UHFFFAOYSA-N	170.104	0.932	0	50	ACAA	
C[C@H](C(=O)O)N1CCCC1=O	4298374	SDWWBSPLLLYOJH-RXMQYKEDSA-N	157.169	0.082	0	50	ACAA	in-vitro
CCC(=O)NC[C@@H]1CCCNC1	4312800	ABUOKCYGDYMIBL-MRVPVSSYSA-N	170.256	0.512	0	50	ACAA	
N=C(N)NCCCCCCCN	5828553	YAOAMZOGXBMLFQ-UHFFFAOYSA-N	172.276	0.379	0	50	ACAA	in-vivo
CNC1CCN(C(C)=O)CC1	12359886	RSEPODZAQBVPOS-UHFFFAOYSA-N	156.229	0.217	0	50	ACAA	in-vitro
Nc1ccc(F)c(-n2cnnn2)c1	12428528	XPSODQMGPYLMFZ-UHFFFAOYSA-N	179.158	0.384	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2CNC[C@@H]21	16697150	YPCQQZHIBTVQAB-SFYZADRCSA-N	198.266	0.825	0	50	ACAA	in-vitro
Cc1cnc(CNCCCO)s1	22862379	CVGIJNNGJDHTFO-UHFFFAOYSA-N	186.280	0.924	0	50	ACAA	
Cc1ccc(CCO)cn1	34091014	CRZJKFRQNPDUIV-UHFFFAOYSA-N	137.182	0.925	0	50	ACAA	in-vitro
O[C@@H]1CCn2ccnc21	34160420	ZNTOIYUPLXOHAS-RXMQYKEDSA-N	124.143	0.320	0	50	ACAA	in-vitro
NC[C@H]1CC[C@@H](O)C1	34235203	NUBNZASXRSXFRW-NTSWFWBYSA-N	115.176	0.106	0	50	ACAA	in-vitro
Nc1cc(C(F)F)n[nH]1	47474223	CRWZZOMNSRUIMA-UHFFFAOYSA-N	133.101	0.930	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CCN[C@@H]2C[C@@H]21	57219033	MALCQJIQWIWGOV-SFYZADRCSA-N	198.266	0.968	0	50	ACAA	in-vitro
O=[N+]([O-])C=C1COC1	72194365	YYPAYWPSPJDUBG-UHFFFAOYSA-N	115.088	0.177	0	50	ACAA	in-vitro
O=c1[nH]cnc2ccoc12	91297597	FBCBUVHNVPZUTE-UHFFFAOYSA-N	136.110	0.516	0	50	ACAA	in-vitro
NC(=O)[C@@H]1CCC[C@H](C(=O)O)CC1	140493315	QQJCSDFSEAHBBV-RQJHMYQMSA-N	185.223	0.753	0	50	ACAA	
C[C@]1(O)[C@H]2[C@H]3[C@@H]4[C@H]1[C@H]1[C@@H]2[C@@H]3[C@@H]4[C@]1(C)O	248009184	IJZYUZHMQPAATI-JFCSOVEFSA-N	192.258	0.486	0	50	ACAA	
CN1[C@H]2C[C@@H](O)[C@H]1[C@H]1CC[C@H]2C1	257357970	RATBMOQSHDBMGU-RXKWGBCNSA-N	167.252	0.850	0	50	ACAA	
CC1(C)C[C@](O)([C@@H](N)C2CC2)CO1	958528482	ULAPWGOHBOAVSS-WCBMZHEXSA-N	185.267	0.654	0	50	ACAA	
O=C(O)C1=C[C@@]2(CCOC2)C1	1535543380	FKFTXCNQSAWTMB-QMMMGPOBSA-N	154.165	0.808	0	50	ACAA	
CN(C)C[C@H]1[C@H]2CC[C@H](C2)[C@H]1O	1772798271	FTOJIFOWSQQBMX-QCLAVDOMSA-N	169.268	0.955	0	50	ACAA	
COc1cccc(CC(N)=O)c1	132421	HPKKEDGOBIXMHS-UHFFFAOYSA-N	165.192	0.723	0	50	ACAA	in-vitro
CC(C)C[C@H](N)CC(=O)O	170350	MLYMSIKVLAPCAK-LURJTMIESA-N	145.202	0.835	0	50	ACAA	in-vitro
OCC[C@H]1CCCCN1	2039527	PTHDBHDZSMGHKF-SSDOTTSWSA-N	129.203	0.511	0	50	ACAA	biogenic,in-vitro
O=C(O)CCCNC(=O)c1ccco1	2495684	HDSNAIVHZRIVLI-UHFFFAOYSA-N	197.190	0.874	0	50	ACAA	
O=C(O)C[C@@H]1CCCO1	4343720	IEDVQOXHVRVPIX-YFKPBYRVSA-N	130.143	0.640	0	50	ACAA	in-vitro
COc1ccc(-c2nnn[nH]2)cc1N	10335772	JGSLJXRLAWOZOV-UHFFFAOYSA-N	191.194	0.458	0	50	ACAA	
C1CC(CN2CCOCC2)CCN1	11953324	DEZJKGVJDMAGPI-UHFFFAOYSA-N	184.283	0.318	0	50	ACAA	in-vitro
COc1cc(C)c(N)cn1	15884415	PADDNCJJHROILV-UHFFFAOYSA-N	138.170	0.981	0	50	ACAA	
Cc1ccnc(CO)c1	21985736	MTYDTSHOQKECQS-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
CCN(CC)[C@H]1CCNC1	22913485	XHOADYKJSBCVBJ-QMMMGPOBSA-N	142.246	0.690	0	50	ACAA	in-vitro
OCc1nccnc1Cl	32915065	NYTVRJQDIXLFAT-UHFFFAOYSA-N	144.561	0.622	0	50	ACAA	in-vitro
NC(=O)Cc1cccc(O)c1	34498049	MZAWZUUCGUEJLE-UHFFFAOYSA-N	151.165	0.420	0	50	ACAA	in-vitro
CC(C)NCCCCO	39347528	IPLWOCGPIGUXOR-UHFFFAOYSA-N	131.219	0.757	0	50	ACAA	in-vitro
CN(C1CCNCC1)[C@H]1CCOC1	70072526	HMJZJSFFKWTYGW-JTQLQIEISA-N	184.283	0.459	0	50	ACAA	
Cn1nc(Br)nc1N	72226420	KXUVBUJQRLQSMU-UHFFFAOYSA-N	177.005	0.160	0	50	ACAA	
O=C(O)[C@H]1C[C@H]2CC[C@@H]1N2	83871172	ABNBSYHDPQDEOA-SRQIZXRXSA-N	141.170	0.212	0	50	ACAA	
OCC1[C@H]2CC[C@H]1CNC2	100526307	YXZUOGBWYXRKQJ-BQBZGAKWSA-N	141.214	0.224	0	50	ACAA	
O[C@@H]1CCNCC[C@@H]1F	110915935	TZQHBKPSQPSMGM-NTSWFWBYSA-N	133.166	0.069	0	50	ACAA	
N#C[C@@H]1C[C@H]1C(=O)O	118355467	MFCBCXRMDAOFOT-IUYQGCFVSA-N	111.100	0.231	0	50	ACAA	in-vitro
O=C1COc2cc(C(=O)O)cnc2N1	238672241	VCGDVLPYTFZHGH-UHFFFAOYSA-N	194.146	0.111	0	50	ACAA	
O=C(O)C1(n2cccn2)CCNCC1	238697323	DPLCWGRYTSDQTR-UHFFFAOYSA-N	195.222	0.046	0	50	ACAA	
OC[C@@H]1[C@H](CO)[C@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@@H]42)[C@@H]1[C@@H]35	247938396	OTOALFRAOJIXOA-CSRQCLOWSA-N	192.258	0.201	0	50	ACAA	
O=C(O)COCc1ccnc(O)c1	585139425	AQOUKZUJYJAOQF-UHFFFAOYSA-N	183.163	0.388	0	50	ACAA	
CSc1nc(O)n2nccc2n1	80404	DOBWRWWGRZTEHG-UHFFFAOYSA-N	182.208	0.552	0	50	ACAA	
CC(C)(C)OC(=O)NCCO	2516270	GPTXCAZYUMDUMN-UHFFFAOYSA-N	161.201	0.503	0	50	ACAA	biogenic,in-vitro
C=CC(=O)NCCC	2572010	WDFKEEALECCKTJ-UHFFFAOYSA-N	113.160	0.699	0	50	ACAA	
CCOC(=O)CN1CCCC1=O	4762172	AQZWKPDVWWJWRY-UHFFFAOYSA-N	171.196	0.172	0	50	ACAA	in-vitro
C[C@H]1CCS(=O)(=O)C1	4887606	CMJLMPKFQPJDKP-YFKPBYRVSA-N	134.200	0.441	0	50	ACAA	in-vitro
Cn1ccnc1C(=O)c1nccn1C	5286112	BBDFYGQFWQRHFH-UHFFFAOYSA-N	190.206	0.385	0	50	ACAA	in-vitro
CCOC(=O)c1c[nH]c(O)cc1=O	8613495	QDHHLXABEXNRJX-UHFFFAOYSA-N	183.163	0.257	0	50	ACAA	
CCCc1nnc2sc(N)nn12	9286896	XLEQTKKISZEHBF-UHFFFAOYSA-N	183.240	0.721	0	50	ACAA	in-vitro
COc1ccc([C@](C)(O)CN)cc1	11803537	JAFNSZKGJVNORJ-SNVBAGLBSA-N	181.235	0.861	0	50	ACAA	
NCCOc1ccc2c(c1)OCO2	11945841	ZMEQUDXFAHZUPR-UHFFFAOYSA-N	181.191	0.753	0	50	ACAA	in-vitro
CCOC(=O)C(=O)c1nccn1C	12412195	UFHSIGMMKGIGDH-UHFFFAOYSA-N	182.179	0.166	0	50	ACAA	in-vitro
O=C1C[C@H]2C=C[C@@H](C1)O2	32226889	DJXYBPVHUSVRLJ-KNVOCYPGSA-N	124.139	0.673	0	50	ACAA	in-vitro
Nc1cccc([C@H](N)C(=O)O)c1	39058542	UCGZNHXYVJOCMV-ZETCQYMHSA-N	166.180	0.353	0	50	ACAA	
O=C(O)CN1Cc2ncccc2C1=O	40449764	JTEBLYWLBQUWST-UHFFFAOYSA-N	192.174	0.122	0	50	ACAA	
CN1CCC[C@H]2CNC[C@@H]21	42684203	QVLUVOZDWSAEIP-YUMQZZPRSA-N	140.230	0.300	0	50	ACAA	in-vitro
C[C@@]12CNC[C@@H]1C2	84308961	DHAYFFGRLUYHGO-NTSWFWBYSA-N	97.161	0.616	0	50	ACAA	
COC(=O)Cc1cccc(OC)c1N	98213259	UNFBMJMCXSUHPD-UHFFFAOYSA-N	195.218	0.993	0	50	ACAA	in-vitro
c1cn2c(n1)COCC2	141179952	NPZPGTSNVCBMIM-UHFFFAOYSA-N	124.143	0.413	0	50	ACAA	
CC(C)CN1CCN(C#N)CC1	168197668	GNIFSOQIARLUAB-UHFFFAOYSA-N	167.256	0.741	0	50	ACAA	
CCOC(=O)[C@H]1CC(=O)NC1(C)C	238260961	RTJMCQIURDNLKS-ZCFIWIBFSA-N	185.223	0.464	0	50	ACAA	
O=C1CO[C@@H](C2CCC2)CN1	258116084	CJGGIWCEBHNNPF-SSDOTTSWSA-N	155.197	0.302	0	50	ACAA	
NC(=O)c1ccc([S@]([O])=O)cc1	504685862	GPVNDHPJMXKOSA-UHFFFAOYSA-N	184.196	0.239	0	50	ACAA	
N[C@@H](C1CCCCC1)C1(O)CNC1	958527485	AHHXMOVYUBEWJF-VIFPVBQESA-N	184.283	0.228	0	50	ACAA	
NS(=O)(=O)C[C@@H]1CCC[C@H](F)C1	1535543391	GBSFVUCIYPJREN-RQJHMYQMSA-N	195.259	0.803	0	50	ACAA	
O=C(O)c1cc2n(n1)CC(F)(F)C2	1772715812	UBTWQGPWURKTRC-UHFFFAOYSA-N	188.133	0.773	0	50	ACAA	
O=C(O)[C@H]1CO[C@H](Cn2cccn2)C1	1772717854	BLNDKKZDAQYHJR-SFYZADRCSA-N	196.206	0.373	0	50	ACAA	
CO[C@@]1(C)CCNC[C@@]1(C)OC	1857781113	MBTDFDLKJADWOJ-DTWKUNHWSA-N	173.256	0.790	0	50	ACAA	
NNC(=S)Nc1ccccc1F	166666	TWFLAERJMLKDNL-UHFFFAOYSA-N	185.227	0.986	0	50	ACAA	in-vitro
CCN(CC)C(=O)CCC(=O)O	1555585	XILORGWKMLOGKF-UHFFFAOYSA-N	173.212	0.720	0	50	ACAA	in-vitro
C[C@@H]([C@H](N)C(=O)O)C(F)(F)F	1580829	BAOLXXJPOPIBKA-HRFVKAFMSA-N	171.118	0.597	0	50	ACAA	
OCCCCCCCO	1672871	SXCBDZAEHILGLM-UHFFFAOYSA-N	132.203	0.922	0	50	ACAA	
Cn1c(=O)oc2ccccc2c1=O	1690656	FBZWKVSQOBDAQR-UHFFFAOYSA-N	177.159	0.492	0	50	ACAA	
Cc1nnc(C(=O)O)o1	2559696	QPXQPPXGTQABCW-UHFFFAOYSA-N	128.087	0.076	0	50	ACAA	in-vitro
NC(=S)c1cccnc1	5842709	XQWBMZWDJAZPPX-UHFFFAOYSA-N	138.195	0.716	0	50	ACAA	in-vitro
CNc1ccc(C=O)cn1	20247074	JXCZNHSXCGRJGC-UHFFFAOYSA-N	136.154	0.936	0	50	ACAA	
CCOC(=O)CC[C@@H]1CCC(=O)N1	27556913	YFBCKVZBTFSKHG-ZETCQYMHSA-N	185.223	0.608	0	50	ACAA	
C[C@@H]1C[C@@H](C)CN(CCN)C1	32445485	GQSWLZPKSPRYJI-RKDXNWHRSA-N	156.273	0.923	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CCCN1C1CCNCC1	33978628	JWGKVFFVSKMJQU-VIFPVBQESA-N	198.266	0.287	0	50	ACAA	
C[C@H]1CNOC1	34325203	GWSCOPZHCBUQDG-BYPYZUCNSA-N	87.122	0.157	0	50	ACAA	
O=C(O)Cc1ncc(Cl)cn1	95642192	SDIHDHLHARYHAH-UHFFFAOYSA-N	172.571	0.757	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1	100020651	PXGZQGDTEZPERC-IZLXSQMJSA-N	172.180	0.962	0	50	ACAA	in-vitro
C[C@H]1CO[C@H](C(=O)O)C1	165194579	GZPNKUJXGUXJMW-UHNVWZDZSA-N	130.143	0.496	0	50	ACAA	
O=C1NC(=O)C(F)(F)c2ncccc21	238672073	YBIJKYHTXXIZLR-UHFFFAOYSA-N	198.128	0.443	0	50	ACAA	in-vitro
COC(=O)c1cc2n(n1)CCC[C@H]2N	390828511	RNLQAPWBLYSJOL-ZCFIWIBFSA-N	195.222	0.463	0	50	ACAA	
OC1(c2cccnc2F)CCNCC1	665887165	OXWUUVFQDAXXDZ-UHFFFAOYSA-N	196.225	0.792	0	50	ACAA	
CC1(C)[C@@H](CN)CCS1(=O)=O	1535538949	HPFNTWSEMAJJRX-ZCFIWIBFSA-N	177.269	0.158	0	50	ACAA	
O=C(O)[C@@H](O)Cc1ccc(O)cc1	402937	JVGVDSSUAVXRDY-QMMMGPOBSA-N	182.175	0.380	0	50	ACAA	endogenous,in-man
COC(=O)N[C@@H](O)C(=O)c1ccco1	732076	WUSCHTAIJPBBNA-ZETCQYMHSA-N	199.162	0.137	0	50	ACAA	
O=C1CCCc2nc3ncnn3cc21	2204180	FRFJXDORDXUYCD-UHFFFAOYSA-N	188.190	0.643	0	50	ACAA	in-vitro
CCn1nc(N)cc1C	2537816	MAGGRXZKFUAOGD-UHFFFAOYSA-N	125.175	0.794	0	50	ACAA	in-vitro
CC1(C)CNC[C@H]1C(=O)O	4203534	FWOHOVIXBANHEB-YFKPBYRVSA-N	143.186	0.317	0	50	ACAA	in-vitro
NCCCOC[C@H]1CCCO1	4218299	ZHIAVIDSLPGDOZ-MRVPVSSYSA-N	159.229	0.531	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1ccco1	5063824	DYFYPSCJKBYYNK-RXMQYKEDSA-N	141.126	0.364	0	50	ACAA	
C[C@H](Oc1ccccc1)C(N)=O	5515411	ANCDHBXLDURTHN-ZETCQYMHSA-N	165.192	0.939	0	50	ACAA	
CS(=O)(=O)NCc1ccncc1	5570293	GXTRLSHMRCBPBJ-UHFFFAOYSA-N	186.236	0.131	0	50	ACAA	in-vitro
C[C@H](O)CNC(=O)c1cccc(F)c1	12383513	ZWEVGRABEZBHJF-ZETCQYMHSA-N	197.209	0.936	0	50	ACAA	
Cc1cc(NC(N)=S)n(C)n1	12821427	DPCYWXJDYRBQRE-UHFFFAOYSA-N	170.241	0.384	0	50	ACAA	
CCc1cnc[nH]1	13229600	NJQHZENQKNIRSY-UHFFFAOYSA-N	96.133	0.972	0	50	ACAA	in-vitro
CN(C)c1nccc(C(=O)O)n1	21301049	WVCYPLUPYMEHMY-UHFFFAOYSA-N	167.168	0.241	0	50	ACAA	
NCc1ccnc(N)c1	26895238	YKQKTLFFQSDTGM-UHFFFAOYSA-N	123.159	0.123	0	50	ACAA	in-vitro
C[C@@H]1CCCN(CCN)C1	32445537	XGUMSCJZZRIGOO-MRVPVSSYSA-N	142.246	0.677	0	50	ACAA	in-vitro
CCn1cnc(C=O)c1	34077578	NRRFNLUQOIHVKN-UHFFFAOYSA-N	124.143	0.716	0	50	ACAA	
Cc1conc1N	34156410	IENISVMEYSGVOI-UHFFFAOYSA-N	98.105	0.565	0	50	ACAA	in-vitro
Cc1nn(C)cc1CC(=O)O	34925963	MOTZJMKCVVZYCH-UHFFFAOYSA-N	154.169	0.356	0	50	ACAA	in-vitro
C[C@@H]1[C@H](N)CN1C(=O)OC(C)(C)C	82392155	KMNTYEYDNBONGP-RNFRBKRXSA-N	186.255	0.953	0	50	ACAA	in-vitro
COC(=O)c1cccc(NN)c1	87493584	FQJPGBZNJWNVQO-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@@H](C(=O)O)C1	100643764	AJAHGOJIRQOMLK-URHBZAFASA-N	158.153	0.270	0	50	ACAA	
CN1C(=O)CC[C@]1(C)C(=O)O	116598930	DAGWRHWPWBJGMA-SSDOTTSWSA-N	157.169	0.082	0	50	ACAA	biogenic
COC(=O)[C@@]12CC[C@H](N)[C@@H]1C2	211966163	ZVIIBYZHZFJNKO-VMHSAVOQSA-N	155.197	0.287	0	50	ACAA	
C[C@@H]1CC[C@H](C(=O)O)[C@@H](C)N1	306417303	YHOFKOUWZOQMJV-QYNIQEEDSA-N	157.213	0.848	0	50	ACAA	
CO[C@H](C[C@H](N)C(=O)O)C1CC1	334163766	DEJURHSAAQWQTN-NKWVEPMBSA-N	173.212	0.213	0	50	ACAA	
NC(=S)c1ccsn1	1535538989	ZTYITNDQPLDNNO-UHFFFAOYSA-N	144.224	0.777	0	50	ACAA	
C=CC(=O)N[C@]1(C(N)=O)CCC[C@@H]1C	1875366430	IXXWJHSNJWBRIA-OIBJUYFYSA-N	196.250	0.333	0	50	ACAA	
CC(C)C(=O)O	901420	KQNPFQTWMSNSAP-UHFFFAOYSA-N	88.106	0.727	0	50	ACAA	endogenous,in-man
Fc1ccnc(F)n1	1575075	JZSYSXZDIQUOGP-UHFFFAOYSA-N	116.070	0.755	0	50	ACAA	in-vitro
Nc1ccc(N2CCNCC2)nc1	11568678	MPEVPWUEDJNVHE-UHFFFAOYSA-N	178.239	0.073	0	50	ACAA	
COCCc1noc([C@H](C)N)n1	19089588	VOPQTOVQOMFROW-YFKPBYRVSA-N	171.200	0.278	0	50	ACAA	in-vitro
O=C1CC[C@@]2(CCCC2=O)O1	43199260	GISVNRMKVJWLPI-MRVPVSSYSA-N	154.165	0.815	0	50	ACAA	
C[C@H]1C[C@]2(CO)O[C@@H]2C[C@@H]1CO	43763340	QPIPGQOERTVDAG-JQCXWYLXSA-N	172.224	0.155	0	50	ACAA	
C[C@]1(O)CC1(F)F	66323219	UOFSYGHRPVHLCK-VKHMYHEASA-N	108.087	0.776	0	50	ACAA	in-vitro
CC1(N)CSC1	72194299	RBHLHYVXPUQTPN-UHFFFAOYSA-N	103.190	0.451	0	50	ACAA	
O=C1NCc2cccc(O)c21	80443243	QZKWUFXTQKCDBI-UHFFFAOYSA-N	149.149	0.636	0	50	ACAA	in-vitro
CC1(C)COCC[C@@H]1N	96299036	JGWGGKYRXGDOMC-LURJTMIESA-N	129.203	0.760	0	50	ACAA	in-vitro
COCOCOCOC	98181706	NYENPQBYHWPGNG-UHFFFAOYSA-N	136.147	0.185	0	50	ACAA	
CC1(C)O[C@H]2[C@H]3C[C@@H](C(=O)N3)[C@H]2O1	238850707	CSGIROCFQXHTKS-GBNDHIKLSA-N	183.207	0.025	0	50	ACAA	
Cn1ccc(-c2cn[nH]c2)n1	575601839	FVWMEPWXBRKKJQ-UHFFFAOYSA-N	148.169	0.810	0	50	ACAA	
C=CC(=O)N1CCn2nccc21	863970823	VERUHDTUGKVUGM-UHFFFAOYSA-N	163.180	0.416	0	50	ACAA	
O=C(O)[C@H]1CNC2(CCCC2)C1	1775954748	FMEDJSAHAVOJSS-SSDOTTSWSA-N	169.224	0.993	0	50	ACAA	
Nc1nc2c(S)ncnc2s1	1775956338	OVBQFZZBGYTQLW-UHFFFAOYSA-N	184.249	0.957	0	50	ACAA	
O=C1CC[C@@H]2CC[C@@H]2N1	1857781482	XIJZEAQMCMDCMV-WDSKDSINSA-N	125.171	0.675	0	50	ACAA	
CN1CCN(c2nccs2)CC1	22036	OSPDKPFPBGJRTD-UHFFFAOYSA-N	183.280	0.895	0	50	ACAA	in-vitro
NC1CCC1	1679992	KZZKOVLJUKWSKX-UHFFFAOYSA-N	71.123	0.498	0	50	ACAA	
CNC1=N[C@H]2CCCC[C@H]2O1	1694105	BHOYTPLTOGANMK-NKWVEPMBSA-N	154.213	0.903	0	50	ACAA	
C1CC[C@@H](O[C@@H]2CCNC2)OC1	2386584	JCZDMBKPCOKANB-RKDXNWHRSA-N	171.240	0.892	0	50	ACAA	
CC[C@@H](CO)NCc1ccncc1	5823226	MNDDVQNBQVPGAG-JTQLQIEISA-N	180.251	0.942	0	50	ACAA	
N[C@@H]1C[C@@H]1F	19616015	TUKJTSUSKQOYCD-STHAYSLISA-N	75.086	0.056	0	50	ACAA	in-vitro
COc1ccc(C(=O)N(C)C)cc1N	20155882	SJKKMKJDUYNDNW-UHFFFAOYSA-N	194.234	0.979	0	50	ACAA	in-vitro
CC(C)N1CCN(CCO)CC1	22579861	KDYNMWFSJAIPSW-UHFFFAOYSA-N	172.272	0.005	0	50	ACAA	in-vitro
COC(=O)c1n[nH]cc1C=O	59270612	BAJJMGRQZURDLB-UHFFFAOYSA-N	154.125	0.009	0	50	ACAA	in-vitro
O=C1C[C@H](N2CCCCCC2)C(=O)N1	100783854	VAUONVXKFFCCBY-QMMMGPOBSA-N	196.250	0.278	0	50	ACAA	
O=C(O)[C@@H]1CC[C@H]([C@H]2CCCO2)O1	238853398	JPZSMTLLPKKQRD-PRJMDXOYSA-N	186.207	0.798	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(F)[C@H]2C[C@H](O)C[C@H]21	255188796	LRHUACLSEJLJOD-CNRNCBFVSA-N	188.198	0.659	0	50	ACAA	in-vitro
COC(=O)[C@]1(CN)C[C@H]1C1CC1	601014759	BPYFLUFKCCEQNW-CBAPKCEASA-N	169.224	0.534	0	50	ACAA	
CCN1CCN=C1N[C@H]1C=CCC1	1776003787	HCHGNJRDPOKBOP-VIFPVBQESA-N	179.267	0.986	0	50	ACAA	
N[C@H](C(=O)O)[C@@H](O)c1ccccc1	34161	VHVGNTVUSQUXPS-YUMQZZPRSA-N	181.191	0.132	0	50	ACAA	endogenous,in-man
Cc1cc(C)n(CC(=O)O)n1	70386	JYSWEDYPQJOEPO-UHFFFAOYSA-N	154.169	0.585	0	50	ACAA	in-vitro
CS(=O)(=O)c1cccc(N)c1	153766	MBNPJRQKQLLRIS-UHFFFAOYSA-N	171.221	0.672	0	50	ACAA	in-vitro
N[C@H](C(=O)O)c1cccs1	155404	XLMSKXASROPJNG-YFKPBYRVSA-N	157.194	0.833	0	50	ACAA	biogenic,in-vivo
CC[C@H](CO)N(C)C	1759086	LUWCDIUTGJVEQX-ZCFIWIBFSA-N	117.192	0.319	0	50	ACAA	in-vitro
CCCN(C)C	1850919	ZUHZZVMEUAUWHY-UHFFFAOYSA-N	87.166	0.958	0	50	ACAA	
CCCC[C@H](O)CO	2539390	FHKSXSQHXQEMOK-LURJTMIESA-N	118.176	0.530	0	50	ACAA	in-vivo
O=C(O)C[C@H]1CCCCN1	2585516	PRNLNZMJMCUWNV-ZCFIWIBFSA-N	143.186	0.603	0	50	ACAA	in-vitro
COc1ccc(NC(=O)C(=O)O)cc1	4206454	OHBNHGKGBOYRSB-UHFFFAOYSA-N	195.174	0.718	0	50	ACAA	in-vitro
OC[C@@H]1CCCCCN1	4402445	SAHMJQZPPPFESV-ZETCQYMHSA-N	129.203	0.511	0	50	ACAA	in-vitro
CC[C@@H](O)O[C@@H](O)CC	13827796	QYSXYAURTRCDJU-OLQVQODUSA-N	134.175	0.460	0	50	ACAA	
CC(=O)c1cccc(C(=O)O)n1	15021962	SMFINMWLJMPOES-UHFFFAOYSA-N	165.148	0.982	0	50	ACAA	in-vitro
CCCNCc1nccn1C	19090120	VRNYCHMSJPVAFO-UHFFFAOYSA-N	153.229	0.920	0	50	ACAA	in-vitro
OCCc1cc([C@@H]2CCNC2)n[nH]1	19686659	YVUBPEVYXRWDCL-SSDOTTSWSA-N	181.239	0.021	0	50	ACAA	
Nc1n[nH]c2ccncc12	25924175	HOGPZNSRUUOAKE-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	
Nc1nc2ccc(CO)cc2o1	34492613	AXEOZVRBWVKHEM-UHFFFAOYSA-N	164.164	0.902	0	50	ACAA	
CC1=CC(=O)N=N1	39299652	DOPJNPGPZIJGEZ-UHFFFAOYSA-N	96.089	0.883	0	50	ACAA	
CCC1(N)CCOCC1	63077130	JBDVERLQKGIOOT-UHFFFAOYSA-N	129.203	0.904	0	50	ACAA	in-vitro
Nc1ncc(Br)c(N)n1	83141816	SUHXPSAYNUCJSC-UHFFFAOYSA-N	189.016	0.404	0	50	ACAA	in-vitro
FC1(F)[C@H]2CNC[C@@H]21	100057831	GHBUVDSNXSMDMM-IMJSIDKUSA-N	119.114	0.471	0	50	ACAA	in-vitro
O[C@@H]1CN=C2C=CC=CN2C1	100438840	DPBHGWNPLYZDOZ-SSDOTTSWSA-N	150.181	0.145	0	50	ACAA	in-vitro
O=C1NCC[C@@H]2CC[C@@H]12	211623714	BAWHGVUOCKUZMB-NTSWFWBYSA-N	125.171	0.533	0	50	ACAA	
Cc1nccc2nc(C(=O)O)cn12	212690158	ZIUJJTNVCSOADN-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
CC(=O)N1CCCC2(COC2)C1	222850294	XTZUVNLOYOQDOR-UHFFFAOYSA-N	169.224	0.645	0	50	ACAA	
CC[C@H](C(=O)O)n1cnc(Cl)n1	223250239	YODKHZVEPYTFJK-SCSAIBSYSA-N	189.602	0.967	0	50	ACAA	
C=CC(=O)NC1CC(OC)C1	234644636	LINMQURSVRNXIZ-UHFFFAOYSA-N	155.197	0.466	0	50	ACAA	
COC(=O)c1cc2cnc(N)nc2[nH]1	238394012	SCGZNAGACXLBHF-UHFFFAOYSA-N	192.178	0.327	0	50	ACAA	
O=C(O)C1CC(N2CCCC2)C1	258430253	CTRZFVYPNFTCQL-UHFFFAOYSA-N	169.224	0.945	0	50	ACAA	
COC(=O)Cn1cnc(C)c1C(=O)O	260637638	ZGNZCDATIACUOC-UHFFFAOYSA-N	198.178	0.063	0	50	ACAA	
O=C(O)[C@H]1C[C@H]1c1ccn[nH]1	263619704	CKODGFVXRKBHGG-UHNVWZDZSA-N	152.153	0.598	0	50	ACAA	
Cn1cc(N)c(C(F)F)n1	263619730	KFFXVLMRFHOETM-UHFFFAOYSA-N	147.128	0.940	0	50	ACAA	
N[C@H](c1ccsc1)[C@@]1(O)CCOC1	958527667	CSUKPXGISKQULG-RKDXNWHRSA-N	199.275	0.899	0	50	ACAA	
N[C@@H](c1ccccc1)C1(O)CNC1	958528659	YMIUBYFHYRGUDK-VIFPVBQESA-N	178.235	0.021	0	50	ACAA	
COC1(OC)CCS(=N)(=O)CC1	1772716818	ZRSPZZSWDSRNHO-UHFFFAOYSA-N	193.268	0.816	0	50	ACAA	
CCC[C@@H](O)CO	391845	WCVRQHFDJLLWFE-RXMQYKEDSA-N	104.149	0.140	0	50	ACAA	
COC(=O)c1c(Cl)cnn1C	392143	VIXUYQKOFMXATD-UHFFFAOYSA-N	174.587	0.860	0	50	ACAA	
COc1ccc(-n2cnnn2)c(N)c1	415590	XIRTVSDJTGYPDJ-UHFFFAOYSA-N	191.194	0.253	0	50	ACAA	in-vitro
CCOC(=O)c1cc(O)n[nH]1	1653144	FGCPAXRNQIOISG-UHFFFAOYSA-N	156.141	0.292	0	50	ACAA	in-vitro
N[C@H](Cc1ccccn1)C(=O)O	2560770	PDRJLZDUOULRHE-SSDOTTSWSA-N	166.180	0.036	0	50	ACAA	in-vitro
C[n+]1ccnc(Cl)c1	8299398	CNKAQRKQLVLFRP-UHFFFAOYSA-N	129.570	0.560	0	50	ACAA	
CCOC(=O)c1ncc[nH]1	12360040	UHYNYIGCGVDBTC-UHFFFAOYSA-N	140.142	0.586	0	50	ACAA	
C[C@@H](CCC(=O)O)N1CCOCC1	19089035	SLPNOSNAAPQDSV-QMMMGPOBSA-N	187.239	0.572	0	50	ACAA	in-vitro
FC(F)(F)c1nc2n(n1)CCNC2	26894605	GYIDIDSTOZMTCM-UHFFFAOYSA-N	192.144	0.400	0	50	ACAA	in-vitro
CNC(=O)C(=O)c1ccccc1C	34512383	PDIOZMUESCNCTI-UHFFFAOYSA-N	177.203	0.924	0	50	ACAA	
COc1cccc([C@@H]2CNCCN2)c1	38533174	SAQIBFOALNPYFY-NSHDSACASA-N	192.262	0.929	0	50	ACAA	in-vitro
C[C@@]12CC=CC[C@@H]1C(=O)N2	45069773	KEYUNMLOHMXYFZ-HTRCEHHLSA-N	137.182	0.841	0	50	ACAA	
CC(C)[C@@H](N)c1nnc(N)s1	49584942	HXROHLJMXPFMES-SCSAIBSYSA-N	172.257	0.776	0	50	ACAA	in-vitro
COC(=O)[C@]1(C)CCCO1	71260664	CWJSQEOFZMFXDO-ZETCQYMHSA-N	144.170	0.729	0	50	ACAA	
OC[C@H]1[C@H]2C=C[C@H]([C@H]1CO)[C@@H]1C=C[C@@H]21	104043501	BBCVWBYIGLSLER-IXJGYNTHSA-N	192.258	0.821	0	50	ACAA	
NCCc1cn(C2CC2)nn1	211885359	KHDBXRADZIIFBK-UHFFFAOYSA-N	152.201	0.114	0	50	ACAA	
F[C@H]1CNCCC1(F)F	213591260	GDZUZMSGANWHFA-BYPYZUCNSA-N	139.120	0.953	0	50	ACAA	
COC(=O)[C@@H]1CCNC1(C)C	215525471	TYXLIQMEVVWMHK-LURJTMIESA-N	157.213	0.548	0	50	ACAA	
CCn1cc(CCONC(C)=O)cn1	253427480	FSLPATCWVQDUDF-UHFFFAOYSA-N	197.238	0.513	0	50	ACAA	
CNC(=S)N1CCCCC1	75486	UEEUTJLOMODYLL-UHFFFAOYSA-N	158.270	0.977	0	50	ACAA	
O[C@@H]1CCC2C1C1CC[C@@H](O)C21	392972	CFYUQSXXJZGPEE-KBYMUYSISA-N	168.236	0.774	0	50	ACAA	
CCC1(CO)COCOC1	395608	BGFBWRWYROQISE-UHFFFAOYSA-N	146.186	0.379	0	50	ACAA	
OCCCN1CCCCC1	1693939	PLRXAFVBCHEMGD-UHFFFAOYSA-N	143.230	0.855	0	50	ACAA	in-vitro
OC[C@H]1CCCCCN1	4996329	SAHMJQZPPPFESV-SSDOTTSWSA-N	129.203	0.511	0	50	ACAA	in-vitro
CCc1nccn1CCO	19093003	HFMGGRZXHPSOJX-UHFFFAOYSA-N	140.186	0.438	0	50	ACAA	in-vitro
NNCc1cccs1	19263370	IGQWCEPFCGHPBS-UHFFFAOYSA-N	128.200	0.711	0	50	ACAA	in-vitro
NC[C@H]1NCCc2ccccc21	19798138	WZZJAYPARCLIPG-SNVBAGLBSA-N	162.236	0.832	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)Cc1ccc(F)cc1	31969754	NCSHKOSBEYDZFY-VIFPVBQESA-N	197.209	0.869	0	50	ACAA	in-vitro
CC[C@H](CO)C(=O)OC	34589391	AICAOTFMUITLFU-RXMQYKEDSA-N	132.159	0.178	0	50	ACAA	in-vitro
CC(=O)N(C)c1nc(C=O)cs1	38342151	YIVBMSNATMNISG-UHFFFAOYSA-N	184.220	0.938	0	50	ACAA	in-vitro
CCOC(=O)c1nc(C)no1	43220518	YPNCRQZLESKCGY-UHFFFAOYSA-N	156.141	0.555	0	50	ACAA	in-vitro
COC(=O)C[C@@H](N)c1cccnc1	57353603	PNXGVJAVPWMYRQ-MRVPVSSYSA-N	180.207	0.645	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)CCOCCO	79016589	ACWLDITVZGWIKA-UHFFFAOYSA-N	190.239	0.727	0	50	ACAA	in-vitro
C[C@H]1COCC[C@H]1N	82411737	WFVKNHIDEGYGPD-NTSWFWBYSA-N	115.176	0.370	0	50	ACAA	in-vitro
COC(=O)Cc1cccc(CN)c1	95837054	SODIELMLQMRCBL-UHFFFAOYSA-N	179.219	0.861	0	50	ACAA	
O=c1[nH]c2ncnn2c2c1CCCC2	129027267	YZBCLTQITQIFJW-UHFFFAOYSA-N	190.206	0.296	0	50	ACAA	
CN1C=CC(N(C)C)=CC1	139804894	QEUHJIZWBIKGBF-UHFFFAOYSA-N	138.214	0.891	0	50	ACAA	
FC(F)C[C@@H]1COCCN1	225428739	SLBJBODOVHXGPG-RXMQYKEDSA-N	151.156	0.630	0	50	ACAA	in-vitro
COC[C@H]1CN=C(NC2CC(C)C2)N1	1776004282	PUYGTPMXKNDZHM-AMDVSUOASA-N	197.282	0.349	0	50	ACAA	
CC(C)(C)[N@@]1N[C@H]1[C@H]1N[N@@]1C(C)(C)C	1857524847	PCVCMPOFRFEMRA-ZPAAZFHLSA-N	198.314	0.876	0	50	ACAA	
N[C@H]1[C@H]2CC[C@H]3[C@@H](C2)[C@@]13C(=O)O	1857781071	JAHACIXNYQSMGB-KPRJIFDWSA-N	167.208	0.444	0	50	ACAA	
C[C@@]1(c2ccncc2)NC(=O)NC1=O	125889	OWAMLUWBGKKQEW-VIFPVBQESA-N	191.190	0.136	0	50	ACAA	in-vitro
Nc1cccc(N)n1	333587	VHNQIURBCCNWDN-UHFFFAOYSA-N	109.132	0.246	0	50	ACAA	in-vitro
C=CC(=O)OCCOC(=O)C=C	1608912	KUDUQBURMYMBIJ-UHFFFAOYSA-N	170.164	0.445	0	50	ACAA	in-vitro
CN1CCCC[C@@H]1C(=O)O	1621096	BPSLZWSRHTULGU-ZCFIWIBFSA-N	143.186	0.555	0	50	ACAA	in-vitro
CC[C@@H](C)O	1622055	BTANRVKWQNVYAZ-SCSAIBSYSA-N	74.123	0.777	0	50	ACAA	endogenous,investigational
Nc1ccccc1CC(=O)O	2509868	KHMNCHDUSFCTGK-UHFFFAOYSA-N	151.165	0.896	0	50	ACAA	
O=C1C[C@](O)(CF)CCO1	5134253	DPPMVKMESJJAJZ-LURJTMIESA-N	148.133	0.024	0	50	ACAA	
OCc1ccnc(N2CCOCC2)c1	5177672	ODPRUQYSXQSWQA-UHFFFAOYSA-N	194.234	0.411	0	50	ACAA	in-vitro
CC(=O)Nc1cccc(=O)[nH]1	8672854	QDAICAFPHZCCRP-UHFFFAOYSA-N	152.153	0.333	0	50	ACAA	
COC(=O)CC[C@@H]1CCCNC1	14987859	VJCAJSGDZGKOBU-QMMMGPOBSA-N	171.240	0.939	0	50	ACAA	in-vitro
O=c1cc(N2CCCCC2)cn[nH]1	19093095	VGVCCVAWCOYWTI-UHFFFAOYSA-N	179.223	0.760	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(N)nc1	19508836	YDVCUSJBYYFJPM-UHFFFAOYSA-N	172.209	0.067	0	50	ACAA	in-vitro
COC(=O)CCN1CCCC1=O	20431256	ZKKKRBGDNUHEAB-UHFFFAOYSA-N	171.196	0.172	0	50	ACAA	
CC(C)[C@@H](N)CCO	32099003	ZAQOIAYHBXCGIO-LURJTMIESA-N	117.192	0.352	0	50	ACAA	in-vitro
N=C(N)c1ncccc1F	34553100	NKXKHBOEMZSALY-UHFFFAOYSA-N	139.133	0.505	0	50	ACAA	in-vitro
O=C1CN[C@@H](c2ccccc2)CO1	37263056	CMYHFJFAHHKICH-SECBINFHSA-N	177.203	0.874	0	50	ACAA	
CCOc1cnc(N)nc1	39053265	NGWGYIGTWBAKAN-UHFFFAOYSA-N	139.158	0.458	0	50	ACAA	
COc1ncc(CO)cc1C	71244780	DJXODUDMVNYWSQ-UHFFFAOYSA-N	153.181	0.891	0	50	ACAA	in-vitro
Cc1[nH]cnc1CN1CCNCC1	82873069	TVWTYXZMDOGPFM-UHFFFAOYSA-N	180.255	0.123	0	50	ACAA	
COC(=O)C1CC(O)(C(F)(F)F)C1	95743024	MHVAMXOAFNRYMI-UHFFFAOYSA-N	198.140	0.863	0	50	ACAA	in-vitro
COC(=O)C1(N)CCSCC1	95942454	PXWFTFBRRIOPBO-UHFFFAOYSA-N	175.253	0.384	0	50	ACAA	biogenic,in-vitro
CCOCCSCC(=O)OC	96024790	JHFIVACOFBPDNU-UHFFFAOYSA-N	178.253	0.929	0	50	ACAA	
COc1ccc2c(c1)NC(=O)[C@@H]2N	100276383	UXGFTZFMDUXIPU-MRVPVSSYSA-N	178.191	0.647	0	50	ACAA	in-vitro
NCCCc1ccnnc1	225756283	KTYWQAFLEHBHPD-UHFFFAOYSA-N	137.186	0.368	0	50	ACAA	
CCC[C@@H]1CNC(=O)[C@@H](C(=O)O)C1	521400674	PCZOSYXMYCHIPZ-BQBZGAKWSA-N	185.223	0.623	0	50	ACAA	
Cn1ncc2cccc(O)c2c1=O	536959680	QZBUAVLYVSJEFY-UHFFFAOYSA-N	176.175	0.639	0	50	ACAA	
C[C@@H](CO)Cn1cnc(N)c1	685951267	TULHEYBFAYXMNO-ZCFIWIBFSA-N	155.201	0.094	0	50	ACAA	
CC(C)N1C[C@@](C)(CN)C1=O	1535646268	UKYREVVNXDFSDR-MRVPVSSYSA-N	156.229	0.202	0	50	ACAA	
N[C@@H](Cc1cccc(F)c1)C(=O)O	113783	VWHRYODZTDMVSS-QMMMGPOBSA-N	183.182	0.780	0	50	ACAA	biogenic,in-vitro
Oc1ccccc1N1CCNCC1	157416	UORNTHBBLYBAJJ-UHFFFAOYSA-N	178.235	0.802	0	50	ACAA	in-vivo
CN(C)c1ncnc(Cl)c1N	249162	RFKXBMROGCCOFS-UHFFFAOYSA-N	172.619	0.778	0	50	ACAA	in-vitro
CCn1c(=O)[nH]c(=O)c2ccccc21	344403	CVIBKISSHDMEKJ-UHFFFAOYSA-N	190.202	0.710	0	50	ACAA	
O=C(O)[C@@H](CO)NCc1ccccc1	399361	CTSBUHPWELFRGB-SECBINFHSA-N	195.218	0.222	0	50	ACAA	
COC[C@](C)(CO)C[C@@H](C)CO	1577173	KQWPPKFUTRANJS-BDAKNGLRSA-N	176.256	0.650	0	50	ACAA	
CC(=O)Nc1ccncn1	1766333	MVCZKPMTGFFULA-UHFFFAOYSA-N	137.142	0.435	0	50	ACAA	in-vitro
CN[C@@H](Cc1ccccc1)C(=O)OC	2575110	VJXKYPIBDBDIJL-JTQLQIEISA-N	193.246	0.990	0	50	ACAA	in-vitro
C[C@@H](CO)NC(=O)OC(C)(C)C	2584431	PDAFIZPRSXHMCO-LURJTMIESA-N	175.228	0.892	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@@H]2CCCC[C@H]2N1	4207265	CQYBNXGHMBNGCG-XLPZGREQSA-N	169.224	0.992	0	50	ACAA	in-vitro
CCc1cc(C(N)=O)c(N)s1	5954326	DDZKKEPWYTVGGC-UHFFFAOYSA-N	170.237	0.992	0	50	ACAA	in-vitro
CN1CCN(CCCC(=O)O)CC1	19850396	ATSKLAVSYMLSEX-UHFFFAOYSA-N	186.255	0.099	0	50	ACAA	in-vitro
CN1CC[C@](C)(C(=O)O)C1	20418177	NQIXAABODWHHFU-ZETCQYMHSA-N	143.186	0.413	0	50	ACAA	in-vitro
CCN1CCNCC1(C)C	23094242	YUVOFTSSROPRCP-UHFFFAOYSA-N	142.246	0.690	0	50	ACAA	in-vitro
CCC1(C(=O)O)COC1	32915136	MVJXOACCRTZVJY-UHFFFAOYSA-N	130.143	0.498	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)CN	53993660	SJMDMGHPMLKLHQ-UHFFFAOYSA-N	131.175	0.287	0	50	ACAA	in-vitro
Cc1ccn(C)c(=N)c1	100367097	JIPSHGIBKGDJHE-UHFFFAOYSA-N	122.171	0.813	0	50	ACAA	
O=S1(=O)[C@H]2CC=C[C@H]1CC[C@H]2O	102970234	QIVNWKYDTXGSAN-RNJXMRFFSA-N	188.248	0.253	0	50	ACAA	
Cc1cc(CO)nc(Cl)n1	166828978	OBSZITGLKYKBMC-UHFFFAOYSA-N	158.588	0.931	0	50	ACAA	
N[C@@](C(=O)O)(C1CC1)C(F)(F)F	257826012	HJJAMLDTFDQNCN-RXMQYKEDSA-N	183.129	0.741	0	50	ACAA	
COC(=O)[C@H]1CC12CC(O)C2	259469810	BFKGMKLRLZTVSZ-NAJVVJGSSA-N	156.181	0.320	0	50	ACAA	
C1CCN([C@@H]2[C@H]3CC[C@H]2NC3)C1	307163794	ZWNSGJDVFNQTDC-IVZWLZJFSA-N	166.268	0.833	0	50	ACAA	
CC(=O)N=c1ccn(CC(=N)O)cc1	334138769	ZZBKAVWCLMLAAA-UHFFFAOYSA-N	193.206	0.471	0	50	ACAA	
Cc1noc(-c2cnc[nH]2)n1	1857780627	YPIUIRKARZSCEQ-UHFFFAOYSA-N	150.141	0.768	0	50	ACAA	
N[C@@H](C(=O)O)c1ccc(O)cc1	157101	LJCWONGJFPCTTL-SSDOTTSWSA-N	167.164	0.477	0	50	ACAA	in-vivo
CC(C)[C@@H](N)CC(=O)O	170090	GLUJNGJDHCTUJY-YFKPBYRVSA-N	131.175	0.444	0	50	ACAA	endogenous,in-man
c1cc[n+](CC[n+]2ccccc2)cc1	395045	AQXSSJVLMRLLQD-UHFFFAOYSA-N	186.258	0.962	0	50	ACAA	
NS(=O)(=O)c1cccc(F)c1	404040	CRINBBOGNYCAOV-UHFFFAOYSA-N	175.184	0.473	0	50	ACAA	in-vitro
CC1=CC2=NC(=O)CN2C=C1	1603486	RNZWWPLVUJIAHA-UHFFFAOYSA-N	148.165	0.701	0	50	ACAA	
CCOC(=O)c1[nH]cnc1C(=O)O	2473575	MHQKPUKRHPFJAB-UHFFFAOYSA-N	184.151	0.285	0	50	ACAA	in-vitro
Cc1cc(C=O)nn1C	2534262	XSGNECLIVOTMQJ-UHFFFAOYSA-N	124.143	0.541	0	50	ACAA	in-vitro
CCCCN[C@H]1CCS(=O)(=O)C1	3163113	DROVFJSAGGLUJN-QMMMGPOBSA-N	191.296	0.563	0	50	ACAA	in-vitro
C[C@@H]1CCN[C@@H](C(=O)O)C1	6468261	UQHCHLWYGMSPJC-PHDIDXHHSA-N	143.186	0.459	0	50	ACAA	in-vitro
N[C@H](CO)c1cccnc1	6662162	RTBSTLCUXKGLPI-SSDOTTSWSA-N	138.170	0.074	0	50	ACAA	in-vitro
NC(=O)c1sc2ncccc2c1N	12375034	XZIZYTUIRQMBPN-UHFFFAOYSA-N	193.231	0.977	0	50	ACAA	in-vitro
COCCN1CCC(C(=O)O)CC1	16941816	IJRGJHKHDNEQRY-UHFFFAOYSA-N	187.239	0.429	0	50	ACAA	in-vitro
COCc1ncc(C=O)cn1	19091908	ZSHMPEMQNVMISA-UHFFFAOYSA-N	152.153	0.436	0	50	ACAA	in-vitro
CCN(CC)CCN(C)C	20230549	YUKZJEQIDOFUPV-UHFFFAOYSA-N	144.262	0.890	0	50	ACAA	
Cn1ccc2c(C(=O)O)ncnc21	95629966	GPSHWIOCNLBMHY-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	in-vitro
COC(=O)Cc1ccc(NC=O)cc1	118556737	PMUNKRKAJIZSOT-UHFFFAOYSA-N	193.202	0.970	0	50	ACAA	
O=C1OC[C@H]2[C@H]1[C@H]1C=C[C@H]2O1	169558496	KIAQKKYOUVIGII-GBNDHIKLSA-N	152.149	0.113	0	50	ACAA	in-vitro
O=S(=O)(NC1CC1)C1CCC1	214973863	PYIBOXOMFKDOBY-UHFFFAOYSA-N	175.253	0.621	0	50	ACAA	
Cc1cncc(NCC(=O)N(C)C)n1	306163396	HPISXRXBQRMPCL-UHFFFAOYSA-N	194.238	0.285	0	50	ACAA	
CC(C)C(=O)NCC1(N(C)C)CC1	397859310	XRXRJYVQMBZBPX-UHFFFAOYSA-N	184.283	0.853	0	50	ACAA	
OC[C@@H]1CNCC12CCC2	409436381	ZOLALXNRBIEAFN-ZETCQYMHSA-N	141.214	0.368	0	50	ACAA	
CC1(C)CO[C@H](CN)C1	536957274	FGMROLGKGHSPFK-LURJTMIESA-N	129.203	0.760	0	50	ACAA	
CC12CC(C1)[C@@H](CN)CO2	1875388777	PWEDQFRHXXLSBC-WTIBDHCWSA-N	141.214	0.760	0	50	ACAA	
CC(C)(C(=O)O)n1cncn1	166423	XCYWDFDMXREMCT-UHFFFAOYSA-N	155.157	0.098	0	50	ACAA	in-vitro
COC(=O)c1cncn1C	167280	AKDPLDCXQNEMCL-UHFFFAOYSA-N	140.142	0.207	0	50	ACAA	in-vitro
Cc1nc(N)sc1C(=O)O	356411	QCVFVGONDMKXEE-UHFFFAOYSA-N	158.182	0.732	0	50	ACAA	in-vitro
OCc1cc(O)cc(O)c1	388547	NGYYFWGABVVEPL-UHFFFAOYSA-N	140.138	0.590	0	50	ACAA	in-vitro
CC(C)(C)C[C@@H](N)C(=O)O	391811	LPBSHGLDBQBSPI-RXMQYKEDSA-N	145.202	0.835	0	50	ACAA	in-vitro
O=CC(=O)c1ccc(O)cc1	1728403	MTMONFVFAYLRSG-UHFFFAOYSA-N	150.133	0.774	0	50	ACAA	in-vitro
CC(=O)CC(=O)OC(C)C	1846552	GVIIRWAJDFKJMJ-UHFFFAOYSA-N	144.170	0.917	0	50	ACAA	in-vitro
NC[C@@H](O)c1ccco1	2525311	JWQAFPHYLSGNSK-RXMQYKEDSA-N	127.143	0.272	0	50	ACAA	
OCCO[C@@H]1CCCCO1	2556289	XDBZJXRPEKFIFR-SSDOTTSWSA-N	146.186	0.522	0	50	ACAA	in-vitro
O=C(O)CC[C@@H]1CCOC1	5052240	BDSWHYOGIBXFJX-ZCFIWIBFSA-N	144.170	0.888	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1ccsc1	5274027	BVGBBSAQOQTNGF-RXMQYKEDSA-N	157.194	0.833	0	50	ACAA	in-vitro
C[C@H]1CCCC(=O)N1	5751872	XPMMAKUHNMSONL-YFKPBYRVSA-N	113.160	0.675	0	50	ACAA	
C1CNC[C@@H]2CCCN2C1	23093924	QBNOLQLKVNGFCG-QMMMGPOBSA-N	140.230	0.444	0	50	ACAA	in-vitro
c1cnc([C@H]2CCCN2)cn1	26461194	BWILWNGVMGQILB-SSDOTTSWSA-N	149.197	0.901	0	50	ACAA	in-vitro
NC[C@H](O)CC(F)(F)F	26896263	KZNGMHZLGGFBIH-GSVOUGTGSA-N	143.108	0.258	0	50	ACAA	
Cc1noc(C(=O)O)n1	28948638	NNNNJRNVSNNCGK-UHFFFAOYSA-N	128.087	0.076	0	50	ACAA	in-vitro
CN[C@H](CO)C(C)C	32240416	VUJGKDVZMCDYDE-ZCFIWIBFSA-N	117.192	0.223	0	50	ACAA	in-vitro
CC(=O)Nc1ccncc1C(N)=O	35269660	PXRZPKNFSVPKOG-UHFFFAOYSA-N	179.179	0.139	0	50	ACAA	
Nc1cc(OCC2CC2)[nH]n1	72319668	JAKPVUNMPKWQQI-UHFFFAOYSA-N	153.185	0.781	0	50	ACAA	
OCc1cccn2ccnc12	80441792	GXRHUJOMCLYOGR-UHFFFAOYSA-N	148.165	0.827	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)Cc1ccco1	84582121	RGZJZYPBZXARCU-ZETCQYMHSA-N	169.180	0.322	0	50	ACAA	
O=C1CCC[C@@H]2[C@H]3CNC[C@@H](C3)CN12	141017634	KWVYCGMBGRYVQH-OPRDCNLKSA-N	194.278	0.607	0	50	ACAA	
CC12CC(N)(C1)C2	144091929	CMLXTYOTLRJVJX-UHFFFAOYSA-N	97.161	0.888	0	50	ACAA	
C[C@@H]1[C@@H](O)CN1C(=O)OC(C)(C)C	169804446	OBLFUJCDADLZAJ-RQJHMYQMSA-N	187.239	0.987	0	50	ACAA	in-vitro
CC(C)NC1CC(C(=O)O)C1	202954838	NCRLZLSNHZJPEJ-UHFFFAOYSA-N	157.213	0.848	0	50	ACAA	
COC(=O)c1cc(N)cc2c1OCC2	211911735	VHUHNEWQERKNBR-UHFFFAOYSA-N	193.202	0.990	0	50	ACAA	
CN1CC[C@@H]2CCN[C@H]2C1	222043232	FLMMACLWTFUFRQ-YUMQZZPRSA-N	140.230	0.300	0	50	ACAA	in-vitro
Cn1cc(CO)c2cncnc21	238544626	HYFDKTDEIDBTOR-UHFFFAOYSA-N	163.180	0.461	0	50	ACAA	
CC(C)[C@@H]1NC(=O)[C@@]12C[C@@H]1O[C@@H]1C2	521399200	OETAZJZFHSYBQN-PYHGXSLLSA-N	181.235	0.688	0	50	ACAA	
CN(C)CC1C[C@@H]2CNC[C@H]2C1	601012346	AXKWYKWLTPFTMN-NXEZZACHSA-N	168.284	0.794	0	50	ACAA	
C1CCN2CCN[C@@H](C1)C2	697489719	RXIKWZCCAGJDTH-QMMMGPOBSA-N	140.230	0.444	0	50	ACAA	
N[C@H]1[C@H]2CC[C@@H]1C[C@H](CO)C2	1857778230	PWDWUAMKZUNJKW-SPJNRGJMSA-N	155.241	0.742	0	50	ACAA	
NC[C@@H]1CC[C@H]2COC[C@H]2O1	1875271231	LBXXFQBDAHUVFE-BIIVOSGPSA-N	157.213	0.139	0	50	ACAA	
C[C@@H]1C[C@@H](O)CCN1	33574	DSVHVLZINDRYQA-RITPCOANSA-N	115.176	0.119	0	50	ACAA	in-vitro
O=C1C[C@H](OC(=O)c2ccccc2)N1	155717	HJJGOOONOIFDRH-VIFPVBQESA-N	191.186	0.689	0	50	ACAA	in-vitro
Nc1ccc2nsnc2c1N	247760	KBTZPUWOUVFXHS-UHFFFAOYSA-N	166.209	0.856	0	50	ACAA	
O=C(O)[C@H]1CCC[C@H](C(=O)O)C1	389833	XBZSBBLNHFMTEB-WDSKDSINSA-N	172.180	0.962	0	50	ACAA	in-vitro
NS(=O)(=O)c1ccc(Cl)nc1	967503	HIBWOQXTHBAGDY-UHFFFAOYSA-N	192.627	0.382	0	50	ACAA	
CC(C)CN1C[C@@H](C(=O)O)CC1=O	3882685	YWZWNDCJUFFVLP-ZETCQYMHSA-N	185.223	0.576	0	50	ACAA	in-vitro
COC(=O)c1cccc(OC)n1	4352639	QCCJUEURAZMEGY-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
O=C1CCCN1CC1CCNCC1	6855082	NDYUYNKSORUJAS-UHFFFAOYSA-N	182.267	0.608	0	50	ACAA	in-vitro
CC(=O)c1ccc2nnnn2c1	12336556	DDBLPTNLEVQANE-UHFFFAOYSA-N	162.152	0.327	0	50	ACAA	in-vitro
CN(C)c1ccc(CN)cn1	20283016	YJIDKQVYACIBPR-UHFFFAOYSA-N	151.213	0.606	0	50	ACAA	
CCC[C@H](N)CC(=O)O	26895613	YIJFIIXHVSHQEN-YFKPBYRVSA-N	131.175	0.589	0	50	ACAA	in-man
COC(=O)[C@H]1CCN(C)C(=O)C1	40546580	ZIGPNSLHHPMBKK-LURJTMIESA-N	171.196	0.028	0	50	ACAA	
CCOC(=O)C=C1COC1	45028278	CVZGHWOZWYWLBL-UHFFFAOYSA-N	142.154	0.506	0	50	ACAA	in-vitro
CC(=O)N[C@@H](CC(F)(F)F)C(=O)O	69552815	BCCRZHTXNJUSFS-BYPYZUCNSA-N	199.128	0.528	0	50	ACAA	
C1C[C@H](C2COC2)CN1	95630862	MXASJDNDNLHYAN-LURJTMIESA-N	127.187	0.242	0	50	ACAA	in-vitro
O=C1C[C@H](C(F)(F)F)CN1	97455145	KXAVNCLUOSJVJV-VKHMYHEASA-N	153.103	0.685	0	50	ACAA	in-vitro
CO[C@H](C(=N)N)C1CC1	131026065	ZHLUOBUQONWVAJ-YFKPBYRVSA-N	128.175	0.347	0	50	ACAA	
CO[C@@H]1CC[C@H]2N[C@H]1CC[C@H]2OC	306413710	UFJWVIBSYBIUSD-UTINFBMNSA-N	185.267	0.931	0	50	ACAA	
NC(=O)C[C@@H]1CCNC2(CC2)C1	1554770598	JKAIWRCLQARWAO-ZETCQYMHSA-N	168.240	0.394	0	50	ACAA	
NC(=O)[C@H]1C[C@@H](c2ccccc2)CN1	1875277078	FIMSVGSMVREODS-NXEZZACHSA-N	190.246	0.617	0	50	ACAA	
O=C(O)CCNC(=O)c1ccccc1	12614	CWXYHOHYCJXYFQ-UHFFFAOYSA-N	193.202	0.891	0	50	ACAA	endogenous,world
Cc1cc[n+]([O-])cc1	391888	IWYYIZOHWPCALJ-UHFFFAOYSA-N	109.128	0.628	0	50	ACAA	in-vitro
C[C@@]1(O)CCCC[C@@H]1O	393755	IOZFUGDROBQPNP-NKWVEPMBSA-N	130.187	0.672	0	50	ACAA	
COC(=O)CCC(=O)OC	1683870	MUXOBHXGJLMRAB-UHFFFAOYSA-N	146.142	0.113	0	50	ACAA	endogenous,in-man
O=Cc1ccccc1OCCO	2556831	WGHPWLUYIPUQOJ-UHFFFAOYSA-N	166.176	0.870	0	50	ACAA	in-vitro
CC(=O)NCc1ccccn1	5260754	ACOHAEBNFWGQCL-UHFFFAOYSA-N	150.181	0.718	0	50	ACAA	in-vitro
O=C(O)c1ccc2c(=O)nc[nH]c2c1	6161244	ICASWNVSUDFGRH-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	in-vitro
Cc1c(CN2CCNCC2)cnn1C	19737259	JRFJHJWOHLJXCK-UHFFFAOYSA-N	194.282	0.134	0	50	ACAA	in-vitro
COc1nccn2ccnc12	26984245	PVQZROXLZRBGKP-UHFFFAOYSA-N	149.153	0.738	0	50	ACAA	in-vitro
C[C@H](C(=O)O)C1CCNCC1	33487592	ZSFHGXOMOOJAGZ-LURJTMIESA-N	157.213	0.707	0	50	ACAA	in-vitro
C/C=C/C(=O)N1C(=O)CCC1=O	33841746	YDJGLOROCFTEKA-NSCUHMNNSA-N	167.164	0.238	0	50	ACAA	
CCOC(=O)c1ccc(N)cn1	34161444	JOUCUZXFDZISMW-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC(=O)C1(C)C	34454888	GYEUKBYFWMJNSM-RXMQYKEDSA-N	156.181	0.775	0	50	ACAA	in-vitro
Nc1[nH]nc2ccc(C(=O)O)cc12	35837220	YEGQMUOUKUEJRM-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	in-vitro
O=c1cc(Cl)nc[nH]1	95100162	AXFABVAPHSWFMD-UHFFFAOYSA-N	130.534	0.423	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@@H]2NC[C@@H]21	95630793	WFUBKOZDTGFCJO-YUMQZZPRSA-N	198.266	0.968	0	50	ACAA	in-vitro
O=C(O)[C@@]12CCCC[C@@H]1NCC2	211799332	ARHUUXHUZCPBFF-IONNQARKSA-N	169.224	0.993	0	50	ACAA	
CN(C)CC(F)(F)CO	228640644	GNYVMKMFYGISQP-UHFFFAOYSA-N	139.145	0.176	0	50	ACAA	
c1n[nH]c(C2CCOCC2)n1	230523075	YQLZOXAFPBLXFV-UHFFFAOYSA-N	153.185	0.699	0	50	ACAA	
C[C@H]1C[C@H](C(=O)O)[C@H](C(=O)O)C1	238853739	KPNLIOQRPMSQNQ-STNDOWJSSA-N	172.180	0.818	0	50	ACAA	
O=C(O)CNC(=O)c1ccco1	265002	KSPQDMRTZZYQLM-UHFFFAOYSA-N	169.136	0.094	0	50	ACAA	endogenous,in-man
Cc1ncccc1CO	403949	PRMLMDSFLIHHSO-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
C=CC(=O)N(C)C	1664998	YLGYACDQVQQZSW-UHFFFAOYSA-N	99.133	0.261	0	50	ACAA	
COC(=O)[C@H]1CCCN(C)C1	2039313	LLEOWWWENNCINW-ZETCQYMHSA-N	157.213	0.501	0	50	ACAA	investigational
CCOC(=O)C(=O)C(C)C	2534762	CKTYYUQUWFEUCO-UHFFFAOYSA-N	144.170	0.775	0	50	ACAA	
O[C@H]1Cc2ccccc2[C@H]1O	5934839	YKXXBEOXRPZVCC-DTWKUNHWSA-N	150.177	0.637	0	50	ACAA	in-vitro
COCc1c(C(=O)O)noc1C	12355431	CRBKTECADDKUPY-UHFFFAOYSA-N	171.152	0.828	0	50	ACAA	in-vitro
COCCn1ccnc1C=O	19091399	JHQSYDUBFCLNNC-UHFFFAOYSA-N	154.169	0.342	0	50	ACAA	in-vitro
NCCS(=O)(=O)Cc1ccccc1	19480383	HFXOJXCIDOLORW-UHFFFAOYSA-N	199.275	0.560	0	50	ACAA	in-vitro
COC(=O)C12CC(CO)(C1)C2	34478887	BYTLJVZXUYVJKN-UHFFFAOYSA-N	156.181	0.322	0	50	ACAA	in-vitro
COC(=O)c1cnc2c(c1)ncn2C	38534118	FVAYYLMAWRYWNY-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	in-vitro
O[C@@H](C1CCNCC1)C(F)(F)F	57219140	AWHZGSFJGAXLAR-LURJTMIESA-N	183.173	0.909	0	50	ACAA	in-vitro
CNC(=O)NCc1ccc(OC)nc1	135886035	IZTZGSYLJQFLHE-UHFFFAOYSA-N	195.222	0.519	0	50	ACAA	
NC1CN(c2ccccc2)C1	147456344	CIKUYNRUGMUXBZ-UHFFFAOYSA-N	148.209	0.834	0	50	ACAA	
O=C(O)CCC1CC(=O)C1	168214009	ZJEMXLAAKZUGEP-UHFFFAOYSA-N	142.154	0.830	0	50	ACAA	in-vitro
COc1nnc(C(F)F)cc1CO	217055799	PQDXOAZRPPEWEA-UHFFFAOYSA-N	190.149	0.915	0	50	ACAA	
C[C@H](C(=O)O)n1cnc(Cl)n1	223249975	GSZTVLHCBSNHHJ-GSVOUGTGSA-N	175.575	0.577	0	50	ACAA	
COC[C@H]1C=CCCN1	257820804	DQQMSJUCRWDLQE-SSDOTTSWSA-N	127.187	0.551	0	50	ACAA	
NC(=S)c1ccc2nonc2c1	161311	GGDQNCSDFBIOQD-UHFFFAOYSA-N	179.204	0.857	0	50	ACAA	in-vitro
Nc1c(-c2ccccc2)no[n+]1[O-]	375279	WAYMHLUIMIRXRD-UHFFFAOYSA-N	177.163	0.557	0	50	ACAA	
Cc1ccc(N(CCO)CCO)cc1	388405	JUVSRZCUMWZBFK-UHFFFAOYSA-N	195.262	0.786	0	50	ACAA	
CN[C@H](C(=O)O)C(C)C	403087	AKCRVYNORCOYQT-YFKPBYRVSA-N	131.175	0.315	0	50	ACAA	in-vitro
C[C@H](NC(=O)OC(C)(C)C)C(=O)O	2169800	QVHJQCGUWFKTSE-YFKPBYRVSA-N	189.211	0.984	0	50	ACAA	in-vitro
NC[C@H]1CCCC[C@H]1O	2511714	JGKFBZBVCAWDFD-RNFRBKRXSA-N	129.203	0.496	0	50	ACAA	in-vitro
CCCCN1CC(=O)NC1=O	2512263	NOHNSECEKFOVGT-UHFFFAOYSA-N	156.185	0.338	0	50	ACAA	in-vitro
CNC(=O)c1ccc(C(=O)O)cc1	3597294	ZYTCRZMJZJPYEG-UHFFFAOYSA-N	179.175	0.744	0	50	ACAA	in-vitro
COC(=O)c1c(C)n[nH]c1C	3848318	HYULAOVKUFWMCB-UHFFFAOYSA-N	154.169	0.813	0	50	ACAA	in-vitro
C[C@@H](CO)CC(=O)O	6036098	ZGYGEPZZMAXSKH-SCSAIBSYSA-N	118.132	0.090	0	50	ACAA	endogenous,in-man
Nc1nnc(Cl)s1	17045344	OPGJORQBYBKWNH-UHFFFAOYSA-N	135.579	0.774	0	50	ACAA	in-vitro
COc1cccnc1C(=O)O	36532843	RJXVAGCQRMBMCI-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	in-vitro
O=C(O)C1(N2CCCC2)CC1	86658687	BURBSIKURLMCBM-UHFFFAOYSA-N	155.197	0.699	0	50	ACAA	biogenic,in-vitro
Cc1cn(C2COC2)nc1N	685951058	FQLWHPWBWZNJKL-UHFFFAOYSA-N	153.185	0.345	0	50	ACAA	
C=CC(=O)N1CC(OCC(F)F)C1	707187783	MKOOEEZNGZLAER-UHFFFAOYSA-N	191.177	0.665	0	50	ACAA	
C[C@H]1CNC[C@@H](C)[S@@]1=O	1857775764	OLIXMODZQVKARI-KPCSLPGQSA-N	147.243	0.115	0	50	ACAA	
NS(=O)(=O)/C=C/c1ccccc1	137112	SHPHBMZZXHFXDF-VOTSOKGWSA-N	183.232	0.946	0	50	ACAA	
NC(=O)c1ccccc1N	152578	PXBFMLJZNCDSMP-UHFFFAOYSA-N	136.154	0.368	0	50	ACAA	endogenous,in-man
CNC(=O)c1ccccc1N	294877	KIMWOULVHFLJIU-UHFFFAOYSA-N	150.181	0.628	0	50	ACAA	in-vitro
Nc1cc(C(=O)O)ccn1	1716582	QMKZZQPPJRWDED-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
O=C1CCCN1C[C@@H]1CCCNC1	2486711	PNQLQOFVZKTDSF-SECBINFHSA-N	182.267	0.608	0	50	ACAA	in-vitro
CNCCCN(C)C	2560540	SORARJZLMNRBAQ-UHFFFAOYSA-N	116.208	0.158	0	50	ACAA	
O=C(O)[C@@]1(O)CCCc2ncccc21	4202811	OZBDYIVGCRPKHT-SNVBAGLBSA-N	193.202	0.690	0	50	ACAA	
COC(=O)CC(C)=O	5159232	WRQNANDWMGAFTP-UHFFFAOYSA-N	116.116	0.139	0	50	ACAA	endogenous,in-man
Cc1ncc(O)cn1	14982942	OHFVPBGSKPYIED-UHFFFAOYSA-N	110.116	0.491	0	50	ACAA	in-vitro
CC[C@H](N)c1ncnn1C	19091716	SGXWUDGJVDSLSF-YFKPBYRVSA-N	140.190	0.225	0	50	ACAA	in-vitro
CCN(C)C[C@H](C)CN	19092715	SICIHXOPFHRGOG-SSDOTTSWSA-N	130.235	0.533	0	50	ACAA	in-vitro
c1ncc2c(n1)CNCC2	24190131	WGJUBVJZKNTGRC-UHFFFAOYSA-N	135.170	0.122	0	50	ACAA	in-vitro
O=C(CCN1CC1)Nc1nccs1	32194187	PMWHGECHYSCESD-UHFFFAOYSA-N	197.263	0.787	0	50	ACAA	
Cc1[nH]c(=O)sc1C(=O)O	33503319	NVHAAIMFHOSMHD-UHFFFAOYSA-N	159.166	0.443	0	50	ACAA	in-vitro
CCCCCOC(=O)CN	35193835	UUDOEDPNQYWTMU-UHFFFAOYSA-N	145.202	0.679	0	50	ACAA	
CCOC(=O)[C@H]1CCCOC1=O	38434067	XVBKSIUXFJGFGK-ZCFIWIBFSA-N	172.180	0.503	0	50	ACAA	
CCOC(=O)N1CCCC(=O)C1	39206030	VWQXCLBFGRMQJC-UHFFFAOYSA-N	171.196	0.808	0	50	ACAA	in-vitro
CC1(C)C[C@H](O)CCN1	71186831	UIBILPLZRULHTE-ZCFIWIBFSA-N	129.203	0.509	0	50	ACAA	
COc1ccnc(C=O)n1	95883803	HUNMUODUGZYVRK-UHFFFAOYSA-N	138.126	0.298	0	50	ACAA	in-vitro
CCOC(=O)CC1(N)CC1	104599232	JRDMECKJKSZYOQ-UHFFFAOYSA-N	143.186	0.431	0	50	ACAA	in-vitro
NS(=O)(=O)[C@H]1C[C@@H]2C=C[C@H]1C2	143204897	GOUWTBUEZMTPKV-VQVTYTSYSA-N	173.237	0.240	0	50	ACAA	
COc1[nH]ncc1N	211598544	QUUFGHHLKZDDMF-UHFFFAOYSA-N	113.120	0.001	0	50	ACAA	
CN[C@@H](CN)C(F)(F)F	219178075	VOOQIKFCWOYENH-VKHMYHEASA-N	142.124	0.095	0	50	ACAA	
N[C@H]1C[C@H]2CCCCN2C1=O	231482071	CTOCEGHPUJTFQT-RQJHMYQMSA-N	154.213	0.099	0	50	ACAA	
Cn1cc([C@@H](N)C2(CO)CCC2)cn1	241409001	NDTCLHJOLSPMTE-SECBINFHSA-N	195.266	0.583	0	50	ACAA	
CCO[C@@H]1[C@H](C)[C@H]1C(=O)O	247985654	ZAXPZTIUHQVFKE-HSUXUTPPSA-N	144.170	0.742	0	50	ACAA	
NCCNC(=O)[C@@H]1CCC[C@H](F)C1	335625080	FCPZLEUVSBFYKW-SFYZADRCSA-N	188.246	0.590	0	50	ACAA	
NC(=O)c1ccc2n[nH]cc2n1	575624295	XVXWEIXAHFQIJT-UHFFFAOYSA-N	162.152	0.057	0	50	ACAA	
C=CC(=O)N1CC[C@H](n2cccn2)C1	863970401	HPCFUXHRBUHRBH-VIFPVBQESA-N	191.234	0.843	0	50	ACAA	
N[C@@H]1C[C@@H]2OC(=O)O[C@@H]2C1	1775955452	UZJHTKULLVVMMG-ZXFHETKHSA-N	143.142	0.012	0	50	ACAA	
c1[nH]nc2c1CC[C@@]21CCCNC1	1800408338	DHBKJUDFJPYYFQ-SNVBAGLBSA-N	177.251	0.977	0	50	ACAA	
O=C(O)Cc1ccncc1	157065	PAEXAIBDCHBNDC-UHFFFAOYSA-N	137.138	0.709	0	50	ACAA	
COc1cc(CO)c(O)c(CO)c1	347914	JXMWJLYIVJTAQT-UHFFFAOYSA-N	184.191	0.385	0	50	ACAA	in-vitro
CC(C)=CCNC(=N)N	897460	UVMLHMAIUVSYOL-UHFFFAOYSA-N	127.191	0.436	0	50	ACAA	biogenic,in-vitro
NCCn1cccc1	2571286	HPDIRFBJYSOVKW-UHFFFAOYSA-N	110.160	0.447	0	50	ACAA	in-vitro
C/C=C\C(=O)O	4771412	LDHQCZJRKDOVOX-IHWYPQMZSA-N	86.090	0.647	0	50	ACAA	endogenous,in-man
CCN1CCC[C@@H]1C(=O)OC	6667036	QHWKVODROGDHIE-SSDOTTSWSA-N	157.213	0.644	0	50	ACAA	
CN1CC[C@](C)(CN)C1	19088215	HBEGEQPEVWXGGD-SSDOTTSWSA-N	128.219	0.287	0	50	ACAA	in-vitro
Cc1nccn1[C@@H](C)C(=O)O	19090192	ZXVMXMYFWOQFOM-YFKPBYRVSA-N	154.169	0.837	0	50	ACAA	in-vitro
CCOCCOCCC(=O)O	19504383	YSZHZPDMGMCGLX-UHFFFAOYSA-N	162.185	0.514	0	50	ACAA	
Nc1ccc(F)cn1	19735097	YJTXQLYMECWULH-UHFFFAOYSA-N	112.107	0.803	0	50	ACAA	
O=C(O)[C@H]1CNCc2ccccc21	20282486	UZNKRPSOIPMUBF-VIFPVBQESA-N	177.203	0.958	0	50	ACAA	biogenic,in-vitro
Cc1cccn(CC(=O)O)c1=O	31892624	CIJDGSBMVPUFQD-UHFFFAOYSA-N	167.164	0.241	0	50	ACAA	in-vitro
Nc1ncnc(Cl)c1O	39053276	PLOZXUFHBRJLFX-UHFFFAOYSA-N	145.549	0.418	0	50	ACAA	in-vitro
COCCCN1CCC(O)CC1	41198716	ZJHUFUNDFQXUFX-UHFFFAOYSA-N	173.256	0.480	0	50	ACAA	
COC(=O)Cc1ccc(NN)cc1	116082410	MQHYWKKFDPDGOZ-UHFFFAOYSA-N	180.207	0.688	0	50	ACAA	in-vitro
Cc1cc(C(N)=O)cnc1C	165117430	PHXNYSJDXKIXRY-UHFFFAOYSA-N	150.181	0.797	0	50	ACAA	
COC(=O)CCC(F)(F)C(=O)OC	197513012	GQENSSVGCIFDPL-UHFFFAOYSA-N	196.149	0.748	0	50	ACAA	
C#Cc1cc(N)cc(C(=O)O)c1	201104867	SAQQZNDPKLOEQZ-UHFFFAOYSA-N	161.160	0.948	0	50	ACAA	
O=Cc1ccnn1CC(F)F	212086374	LPUGBMXITWUYQG-UHFFFAOYSA-N	160.123	0.961	0	50	ACAA	
NCCCNc1ccnc(Cl)n1	219735174	ONDQNPVWKGVRLX-UHFFFAOYSA-N	186.646	0.891	0	50	ACAA	
O=C(O)[C@H]1C[C@@H]2CC[C@H](C1)[C@H]2O	257695815	LXMGOUHEZQBMEC-HZFNTPMKSA-N	170.208	0.868	0	50	ACAA	
OC[C@@H]1CC2(CCOCC2)CN1	584640847	AEXUBVPGANVPIF-QMMMGPOBSA-N	171.240	0.137	0	50	ACAA	
CN1CCC[C@@H]1c1cc(C(N)=O)n[nH]1	895598909	HPELHOFAJGBQEE-MRVPVSSYSA-N	194.238	0.275	0	50	ACAA	
CC[C@@H](N)[C@@]1(O)CCCOCC1	958527703	FAOABVRWAYXZIG-RKDXNWHRSA-N	173.256	0.655	0	50	ACAA	
NC12CC(C[C@@H]1C(=O)O)C2	2325880183	XXMLPBGFWWIWRG-KPPVHYKDSA-N	141.170	0.198	0	50	ACAA	
CNS(=O)(=O)c1ccc(C)cc1	300857	GWLOGZRVYXAHRE-UHFFFAOYSA-N	185.248	0.903	0	50	ACAA	
CCOC(=O)CC(=O)O	389716	HGINADPHJQTSKN-UHFFFAOYSA-N	132.115	0.024	0	50	ACAA	endogenous,in-man
C=C(F)C(=O)O	2573960	TYCFGHUTYSLISP-UHFFFAOYSA-N	90.053	0.554	0	50	ACAA	in-vitro
NCCCOCC1CC1	4207372	JEFPOPWVKGDXGE-UHFFFAOYSA-N	129.203	0.762	0	50	ACAA	in-vitro
COC(=O)C[C@H](N)c1cccc(O)c1	4298869	PUTQBYLORMXXFS-VIFPVBQESA-N	195.218	0.955	0	50	ACAA	in-vitro
C[C@H](N)c1nnc2n1CCC2	12505501	XUTYRPGBNPZBEP-YFKPBYRVSA-N	152.201	0.244	0	50	ACAA	in-vitro
Cc1c(OC(F)F)nc(N)[nH]c1=O	13757209	QVYGFAQDCPGQPS-UHFFFAOYSA-N	191.137	0.262	0	50	ACAA	
CCOC(=O)/C=C(\C)NC	16022336	FARYTWBWLZAXNK-AATRIKPKSA-N	143.186	0.673	0	50	ACAA	
Nc1cnccc1OCCO	20370840	OHPAUOSZGRFTCF-UHFFFAOYSA-N	154.169	0.035	0	50	ACAA	
CCNC1CCOCC1	20608926	MRBDURJWQDYZGN-UHFFFAOYSA-N	129.203	0.775	0	50	ACAA	in-vitro
OCc1ccc(-n2ccnn2)cc1	21985711	SDXWTKKPAQRZGA-UHFFFAOYSA-N	175.191	0.760	0	50	ACAA	in-vitro
CC(=O)c1c[nH]c(C)n1	22000856	MZJZNADJWQEIIG-UHFFFAOYSA-N	124.143	0.921	0	50	ACAA	
O=Cc1ccc2ncnn2c1	39061643	SYLGZKAGHAOGFM-UHFFFAOYSA-N	147.137	0.542	0	50	ACAA	
CC(C)(O)[C@@H]1CCCN1	39275555	PSXWGNIMIRRWRB-LURJTMIESA-N	129.203	0.509	0	50	ACAA	in-vitro
O=C(O)CC1CCS(=O)(=O)CC1	42332562	ZNKGPJTYNUEAKE-UHFFFAOYSA-N	192.236	0.286	0	50	ACAA	in-vitro
C[C@@]1(C(=O)O)CCCNC1	59270633	DEMOKNSWMVAJPZ-SSDOTTSWSA-N	143.186	0.461	0	50	ACAA	in-vitro
F[C@H]1CCNC[C@H]1F	95743339	BQWQIGWFVSNAHY-CRCLSJGQSA-N	121.130	0.656	0	50	ACAA	
NC[C@H]1CC[C@H](CN)CC1	102204862	OXIKYYJDTWKERT-OCAPTIKFSA-N	142.246	0.710	0	50	ACAA	
NC[C@@H]1COCCC1(F)F	213671732	PTAURELGQVTFTG-RXMQYKEDSA-N	151.156	0.617	0	50	ACAA	
Cc1[nH]nc2c1C[C@H](N)CC2	219212581	PWVFXOOSNKHFSX-ZCFIWIBFSA-N	151.213	0.534	0	50	ACAA	
O[C@H]1[C@@H]2[C@@H]3[C@@H]4[C@@H]3[C@H]3[C@H]2[C@@H]3[C@H]14	247716997	OBPQREKYKZQVQV-DYORAISYSA-N	134.178	0.345	0	50	ACAA	
[BH3-]N(C(C)C)C(C)C	526058680	ZVRWEUMKDDYXCB-UHFFFAOYSA-N	114.021	0.386	0	50	ACAA	
CO[C@H](C)Cn1cnc(N)c1	685951054	DSISLJQABGFTEK-ZCFIWIBFSA-N	155.201	0.500	0	50	ACAA	
Cn1[nH]nnc1=N[C@@H]1C[C@H]2CCC[C@@H]21	897177746	UZQQBUZHBXXZCF-GJMOJQLCSA-N	193.254	0.233	0	50	ACAA	
CCNC(=O)c1cc(C)n(CC)n1	1775973136	LQOYONOBDRYKGD-UHFFFAOYSA-N	181.239	0.961	0	50	ACAA	
O=c1c2ccccc2cnn1CCO	69777	VEHGYXGNHSATKP-UHFFFAOYSA-N	190.202	0.389	0	50	ACAA	
O=C(c1cccs1)N1CCNCC1	302410	KUKGMDPEGDZCTL-UHFFFAOYSA-N	196.275	0.794	0	50	ACAA	
COC[C@@H](C)OC(C)=O	391911	LLHKCFNBLRBOGN-RXMQYKEDSA-N	132.159	0.584	0	50	ACAA	
O=S(=O)(O)NC1CCCCC1	1529532	HCAJEUSONLESMK-UHFFFAOYSA-N	179.241	0.712	0	50	ACAA	endogenous,in-man
C=C(C(=O)OCC)C(=O)OCC	1561947	BQHDXNZNSPVVKB-UHFFFAOYSA-N	172.180	0.669	0	50	ACAA	in-vitro
O=C(O)C[C@@H](O)C(F)(F)F	1589763	ASQMUMZEQLWJRC-UWTATZPHSA-N	158.075	0.384	0	50	ACAA	in-vitro
COC(=O)CCCC(=O)OC	1689142	XTDYIOOONNVFMA-UHFFFAOYSA-N	160.169	0.503	0	50	ACAA	
C[C@H]1NC(=O)c2ccccc2NC1=O	2244281	LJONQULKOKMKBR-ZCFIWIBFSA-N	190.202	0.757	0	50	ACAA	in-vitro
Cc1ccnn1Cc1nnc(S)o1	2538909	RKVMQKHHSTYRIR-UHFFFAOYSA-N	196.235	0.912	0	50	ACAA	in-vitro
C[C@H]1CCCNC1=O	2556006	PHGAOXNFCZKFTR-YFKPBYRVSA-N	113.160	0.533	0	50	ACAA	in-vitro
C1=C[C@@H]2CN[C@H]1C2	2559692	KPFWYFYRULFDQP-NTSWFWBYSA-N	95.145	0.534	0	50	ACAA	
NCCc1ccc2c(c1)OCCO2	3886826	MJSYUXKKXKFWNX-UHFFFAOYSA-N	179.219	0.959	0	50	ACAA	in-vitro
CCOC(=O)[C@H](O)C(F)(F)F	4255845	SWCOLXVCLKJGEA-VKHMYHEASA-N	172.102	0.473	0	50	ACAA	in-vitro
O=S(=O)(NO)c1ccccc1	4284435	BRMDATNYMUMZLN-UHFFFAOYSA-N	173.193	0.354	0	50	ACAA	in-vitro
C[C@@H]1O[C@@H](O)CC[C@@H]1N(C)C	13357637	OSOMGRACWFYJNS-BIIVOSGPSA-N	159.229	0.434	0	50	ACAA	
NC[C@@H](O)Cc1ccccc1	15020850	JIIXMZQZEAAIJX-VIFPVBQESA-N	151.209	0.549	0	50	ACAA	in-vitro
C[C@H]1CCN=C(N)S1	15446576	BATVOUKHGLKDGQ-BYPYZUCNSA-N	130.216	0.827	0	50	ACAA	in-vivo
C[C@@H](F)CO	16082622	WKXZJCKWUCBECD-GSVOUGTGSA-N	78.086	0.337	0	50	ACAA	in-vitro
OC[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1CO	17858986	FYTVZXRDKATZTF-JXUBOQSCSA-N	168.236	0.799	0	50	ACAA	
CCNC[C@H]1CCN(CC)C1	19091627	JMAGSGRQNWLQKT-SECBINFHSA-N	156.273	0.938	0	50	ACAA	in-vitro
O=C(O)C(=O)CC(=O)c1ccncc1	19850341	ROQQLNHLFCKPOQ-UHFFFAOYSA-N	193.158	0.308	0	50	ACAA	
COC(=O)C1(C(C)=O)CC1	21303286	JXBAKCMWFYJKGF-UHFFFAOYSA-N	142.154	0.529	0	50	ACAA	
Oc1ccnc2c1OCCO2	24626837	SXRLRBBARNJINI-UHFFFAOYSA-N	153.137	0.558	0	50	ACAA	in-vitro
O=C1CC[C@H]2CNC[C@H]12	26897729	VTJCOTZQTGPOSP-WDSKDSINSA-N	125.171	0.185	0	50	ACAA	in-vitro
O=c1[nH]nc(-c2cccnc2)[nH]1	64875244	JVOIBEVPZKHMKO-UHFFFAOYSA-N	162.152	0.160	0	50	ACAA	in-vitro
Brc1cn[nH]n1	75629392	XNUQYVZLPNJLES-UHFFFAOYSA-N	147.963	0.567	0	50	ACAA	
Nc1cc(C2CC2)[nH]n1	95067846	MXVAGCQKBDMKPG-UHFFFAOYSA-N	123.159	0.869	0	50	ACAA	in-vitro
COC(=O)C[C@@H](N)c1ccc(O)cc1	95637999	NNIQEIHSKHWXLM-SECBINFHSA-N	195.218	0.955	0	50	ACAA	in-vitro
C=CC(=O)N1CCN2C(=O)CC[C@@H]2C1	123456759	BVIKNHDOERPORQ-MRVPVSSYSA-N	194.234	0.006	0	50	ACAA	
Cc1cnnc(NN)c1	205175613	XBEBITQBPOOXFH-UHFFFAOYSA-N	124.147	0.071	0	50	ACAA	
Nc1nc2cccc(N)c2o1	213656551	ZJRAJDCZEQANID-UHFFFAOYSA-N	149.153	0.992	0	50	ACAA	
CN1CCC[C@H]1c1cc(C(=O)O)n[nH]1	258060668	KSIKYMAGHBUMAV-QMMMGPOBSA-N	195.222	0.875	0	50	ACAA	
O=C1CC[C@@H]([C@@H]2CCCO2)N1	258455017	GMDADVUCDQBYEZ-BQBZGAKWSA-N	155.197	0.444	0	50	ACAA	
C1Cc2[nH]nc(C3CC3)c2CCN1	409442535	WNQZGUWUVYMDED-UHFFFAOYSA-N	177.251	0.975	0	50	ACAA	
C=CC(=O)N[C@H]1CCn2ccnc2C1	863970193	DFQOALWMKHQCHW-QMMMGPOBSA-N	191.234	0.500	0	50	ACAA	
CC(C)[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2	958527688	DVAFHZULHWVJSX-GZBOUJLJSA-N	198.310	0.615	0	50	ACAA	
COC(=O)c1ccc(NN)cc1	39711	PUVXAQCVNJUHKG-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	in-vitro
CCOC(=O)c1c(C)nc(C)nc1N	193423	KIFPRLPWMASBMO-UHFFFAOYSA-N	195.222	0.852	0	50	ACAA	
CCC1(CC)C(=N)NC(=O)NC1=O	281407	SSNMPSGFZBQHKA-UHFFFAOYSA-N	183.211	0.609	0	50	ACAA	
Cc1cc(N)n(CCN(C)C)n1	2511077	RSFHAOJRAMLILZ-UHFFFAOYSA-N	168.244	0.335	0	50	ACAA	
OCCC(F)(F)F	2556481	HDBGBTNNPRCVND-UHFFFAOYSA-N	114.066	0.931	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCO1	4825907	IXHZGHPQQTXOKV-YFKPBYRVSA-N	130.143	0.338	0	50	ACAA	in-vitro
OC[C@H]1CCCOC1	5191236	VFTQJKSRDCKVQA-ZCFIWIBFSA-N	116.160	0.405	0	50	ACAA	biogenic,in-vitro
CCOC(=O)N1CCC(NC)CC1	12359626	QKPLFXBOWHKIQH-UHFFFAOYSA-N	186.255	0.827	0	50	ACAA	in-vitro
CCOC(=O)c1cccnc1N	19818956	KIAGEDYOPMHRRB-UHFFFAOYSA-N	166.180	0.841	0	50	ACAA	in-vitro
Nc1noc2cccnc12	25924587	ZNDOHNLYFBVMMM-UHFFFAOYSA-N	135.126	0.805	0	50	ACAA	
CN1CCO[C@@](O)(c2ccccc2)C1	31318501	OZIXBYYNZARVQJ-LLVKDONJSA-N	193.246	0.794	0	50	ACAA	
COc1ccc(CC(N)=O)cc1F	32747840	DGWHYCIOECGKKS-UHFFFAOYSA-N	183.182	0.862	0	50	ACAA	in-vitro
COC(=O)[C@@](C)(N)C1CC1	37329626	RRKTYVQFTHYBOS-ZETCQYMHSA-N	143.186	0.287	0	50	ACAA	biogenic,in-vitro
COC(=O)c1c[nH]c(C(=O)OC)c1	72482145	QQPMGRCCMQUJJA-UHFFFAOYSA-N	183.163	0.588	0	50	ACAA	
CCOC(=O)c1[nH]ccc1CO	95496170	WCYXMMUKYMVJKG-UHFFFAOYSA-N	169.180	0.684	0	50	ACAA	in-vitro
CS(=O)(=O)C1(CC(=O)O)CC1	259904314	ZYIJAEBUCVQQHL-UHFFFAOYSA-N	178.209	0.038	0	50	ACAA	
C[C@@H]1CNc2c(C=O)cnn2C1	725242669	SPMCLZRATZOHAP-ZCFIWIBFSA-N	165.196	0.757	0	50	ACAA	
CC[C@H](N)[C@]1(O)CN2CCC1CC2	958527579	AFINDDQEYAFCOO-UWVGGRQHSA-N	184.283	0.180	0	50	ACAA	
COC12CNC(C1)C2	1857779211	GGTRPCOOMSVVMG-UHFFFAOYSA-N	113.160	0.137	0	50	ACAA	
C[C@@](CN)(CC(=O)O)C(F)(F)F	1857781007	DASVLEAITJMKSZ-YFKPBYRVSA-N	185.145	0.988	0	50	ACAA	
COC(=O)c1nccc(OC)c1N	1875342106	XVOPIZCJJMYVTE-UHFFFAOYSA-N	182.179	0.459	0	50	ACAA	
C/C=C/n1cc[n+](C)c1	2325702637	HXWXHPKBJVQMAF-ONEGZZNKSA-N	123.179	0.803	0	50	ACAA	
CC[C@@H]1N[C@H](C(=O)O)CS1	86739	RSZVGLFPGDKTDK-CRCLSJGQSA-N	161.226	0.512	0	50	ACAA	
CCC(=O)[C@H](C)C(=O)OC	391423	AVNZOGNVFGETNQ-YFKPBYRVSA-N	144.170	0.775	0	50	ACAA	
Nn1c(S)nnc1-c1ccco1	509993	XLYBWYJEEHPZMQ-UHFFFAOYSA-N	182.208	0.541	0	50	ACAA	in-vitro
CC(=O)N1C(=O)C(=O)c2ccccc21	1529372	LPGDEHBASRKTDG-UHFFFAOYSA-N	189.170	0.762	0	50	ACAA	in-vitro
CC1=N[C@](C)(CO)CO1	1620681	YWLSGHOSSUXBJK-ZCFIWIBFSA-N	129.159	0.186	0	50	ACAA	
OCc1cc(Br)no1	2523038	IPMKBMJCEWOFOB-UHFFFAOYSA-N	177.985	0.929	0	50	ACAA	in-vitro
CC(C)(C)c1n[nH]c(N)n1	2533985	WJYHYRWRTPOGSH-UHFFFAOYSA-N	140.190	0.684	0	50	ACAA	in-vitro
COC(=N)c1cnccn1	5320081	KJPCOZRHGFEIMQ-UHFFFAOYSA-N	137.142	0.448	0	50	ACAA	in-vitro
O=C(O)c1cnc(N2CCCC2)nc1	6769676	BARCKZNRVNLERF-UHFFFAOYSA-N	193.206	0.775	0	50	ACAA	in-vitro
N[C@@H](CO)c1ccccc1F	12404643	SZOFSDXTFGOZLA-QMMMGPOBSA-N	155.172	0.818	0	50	ACAA	in-vitro
CNCc1cc(OC)ccn1	19090608	HWYQBQSYCFSEKV-UHFFFAOYSA-N	152.197	0.810	0	50	ACAA	in-vitro
CN(C)C(=O)CC1CCNCC1	19504609	QLGTUZHDVFYBCD-UHFFFAOYSA-N	170.256	0.464	0	50	ACAA	in-vitro
CCOC[C@H](C)N	19735452	UHUULJTYNNNPQR-YFKPBYRVSA-N	103.165	0.370	0	50	ACAA	in-vitro
O=C(O)c1cnc2c(c1)CCN2	40539571	AZURZTXEHXPEED-UHFFFAOYSA-N	164.164	0.748	0	50	ACAA	
CC(C)c1nnc2n1CCNC2	44682157	HLVMFESFZBIMBC-UHFFFAOYSA-N	166.228	0.505	0	50	ACAA	in-vitro
Cc1cc(N)c[nH]c1=O	52813715	YPTFRBRYRPFHOJ-UHFFFAOYSA-N	124.143	0.266	0	50	ACAA	in-vitro
CCN(C1CCNCC1)[C@H]1CCOC1	70543085	VLDVJXNQXXDFON-NSHDSACASA-N	198.310	0.849	0	50	ACAA	
NCc1ccc2c(c1)C(=O)NC2	77011520	SWVACKJYWYOGRE-UHFFFAOYSA-N	162.192	0.389	0	50	ACAA	
COC(=O)c1cnncc1C	95742923	DCIQBLDYLPVQMX-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	in-vitro
COC(=O)c1nc(C)c(CN)o1	168275721	WVZCCTOGDJXIHB-UHFFFAOYSA-N	170.168	0.228	0	50	ACAA	
CNC(=O)[C@@H](N)C1CCCC1	219554641	FTCBLYKDFJYXQZ-ZETCQYMHSA-N	156.229	0.250	0	50	ACAA	
O=C1[C@H]2OC[C@@H](O2)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	245236943	WWJUWUYPLQLOEI-PRBSEJOPSA-N	192.214	0.749	0	50	ACAA	
CCOC(=O)[C@@H]1CCC(=O)N[C@@H]1C	260179304	PNRXXRIFXZEWAZ-RNFRBKRXSA-N	185.223	0.464	0	50	ACAA	
Cc1cc(=N)n2c(n1)SCC2	334157412	MZVFWUJVTBUWIA-UHFFFAOYSA-N	167.237	0.777	0	50	ACAA	
O=C(O)[C@]1(C(F)F)CCCO1	1535513467	HZVIQYJMIHJNRQ-ZCFIWIBFSA-N	166.123	0.885	0	50	ACAA	
C=CC(=O)N1CCC[C@H]1[C@H](O)CC	1875374898	IZQWJBGTYGXBLZ-DTWKUNHWSA-N	183.251	0.934	0	50	ACAA	
Cc1ncc(C=O)[nH]1	164636	ZWULFIBGPXWGFG-UHFFFAOYSA-N	110.116	0.531	0	50	ACAA	in-vitro
O=C(O)CCCCO	1529525	PHOJOSOUIAQEDH-UHFFFAOYSA-N	118.132	0.234	0	50	ACAA	in-vivo
C=CC(=O)OCCOC	1608907	HFCUBKYHMMPGBY-UHFFFAOYSA-N	130.143	0.362	0	50	ACAA	in-vitro
NC(=O)c1cccc2c1OCO2	1728750	UHJCPTUYASMZRC-UHFFFAOYSA-N	165.148	0.514	0	50	ACAA	
COC(=O)c1c[nH]cc1C(=O)OC	2518872	HEDIMOSXPHKSMJ-UHFFFAOYSA-N	183.163	0.588	0	50	ACAA	
CC(C)N1CCC(O)CC1	5442056	UZRXHHMTKCJKTQ-UHFFFAOYSA-N	143.230	0.852	0	50	ACAA	in-vitro
O=c1[nH]cnc(O)c1Br	15021880	XVXHFPZMRQXGBM-UHFFFAOYSA-N	190.984	0.238	0	50	ACAA	in-vitro
C[C@@H](N)CF	26480889	IRQOJWDMOUIHNR-GSVOUGTGSA-N	77.102	0.303	0	50	ACAA	in-vitro
COc1cnc(C=O)c(OC)n1	34628763	MFIOSQOKVMSFME-UHFFFAOYSA-N	168.152	0.306	0	50	ACAA	
Clc1cc2c(nn1)CCNC2	35270011	ALJUPDQYZZRFSN-UHFFFAOYSA-N	169.615	0.776	0	50	ACAA	in-vitro
CNC1CCC1	44479809	JSIGUUUNVYUWQT-UHFFFAOYSA-N	85.150	0.758	0	50	ACAA	in-vitro
COC(=O)C1CC2(CC(=O)C2)C1	76914367	KPVYGLFZWUGNOJ-UHFFFAOYSA-N	168.192	0.919	0	50	ACAA	in-vitro
O=c1cc[nH]cc1	86012953	GCNTZFIIOFTKIY-UHFFFAOYSA-N	95.101	0.375	0	50	ACAA	in-vitro
O=C1NCCC[C@@]12CCCNC2	100316427	NXPRYCXVFFTXOK-SECBINFHSA-N	168.240	0.266	0	50	ACAA	in-vitro
O=C1CNCCC[C@H]1F	110915874	DPXLGZXDOYPIFN-RXMQYKEDSA-N	131.150	0.277	0	50	ACAA	
CC(C)n1ncc(C(=O)O)n1	116158708	DVVZMPOKRLBOJT-UHFFFAOYSA-N	155.157	0.557	0	50	ACAA	
CC(=O)N1C[C@@H](C)OC1=O	196866518	KITFVNOVDRMUMV-SCSAIBSYSA-N	143.142	0.374	0	50	ACAA	
C[C@@H]1CC[C@H]2C[C@H]1NC2=O	306667034	JLVHADRTIRIQNY-DSYKOEDSSA-N	139.198	0.921	0	50	ACAA	
C=CC(=O)N[C@H]1Cc2cncn2C1	863970855	WSHNKCHZHMXVDU-ZETCQYMHSA-N	177.207	0.110	0	50	ACAA	
CNC1CCOCC1	1529122	WGYZZCUTSHNMET-UHFFFAOYSA-N	115.176	0.385	0	50	ACAA	in-vitro
CC(C)(C)C(=O)N1CCOCC1	1907510	ZNYMSOJUAJANBK-UHFFFAOYSA-N	171.240	0.891	0	50	ACAA	in-vitro
COC(=O)C(F)(F)F	2040619	VMVNZNXAVJHNDJ-UHFFFAOYSA-N	128.049	0.722	0	50	ACAA	
CC(C)CCOC(=O)[C@@H](C)O	2508060	CRORGGSWAKIXSA-SSDOTTSWSA-N	160.213	0.957	0	50	ACAA	in-man
NCc1ccc2[nH]c(=O)[nH]c2c1	5027238	YNXIDSJGHTXVPW-UHFFFAOYSA-N	163.180	0.315	0	50	ACAA	in-vitro
C[C@@]1(CN)CCCO1	6067294	DLKKHCBCEHVVFW-LURJTMIESA-N	115.176	0.514	0	50	ACAA	in-vitro
COc1cc(C=O)ccn1	8698217	VOCKNCWQVHJMAE-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
COC(=O)c1n[nH]c2c1CCC2	9244108	LOUYGUZFGBPISB-UHFFFAOYSA-N	166.180	0.685	0	50	ACAA	in-vitro
Cc1cc(NN)ccn1	19090968	JVIAKWPMXIESGV-UHFFFAOYSA-N	123.159	0.676	0	50	ACAA	in-vitro
c1cnc2c(c1)OCCN2	20230929	QQVXDMFULJVZLA-UHFFFAOYSA-N	136.154	0.886	0	50	ACAA	in-vitro
Cc1nc2ccc(O)cc2c(=O)[nH]1	33648485	QMCWCWOPKFEBHC-UHFFFAOYSA-N	176.175	0.937	0	50	ACAA	
COc1cnc(OC)cn1	34239697	BBERXJJYPMNVAI-UHFFFAOYSA-N	140.142	0.494	0	50	ACAA	in-vitro
O=C1Cc2c(F)ccnc2N1	44713347	CNWDXMBVANPUCX-UHFFFAOYSA-N	152.128	0.715	0	50	ACAA	in-vitro
NCC1(C(=O)O)CCC1	50954413	BKYSXQMTMYOAGR-UHFFFAOYSA-N	129.159	0.200	0	50	ACAA	in-vitro
O=C(O)[C@H]1CC[C@H](CO)CC1	100021938	VQMIUUBKKPIDBN-KNVOCYPGSA-N	158.197	0.870	0	50	ACAA	
O=C(O)CCC(=O)[C]1[CH][CH][CH][CH]1	104262543	FBXKRWHRWIEHRC-UHFFFAOYSA-N	165.168	0.826	0	50	ACAA	
Cn1ncc(Br)cc1=O	196625311	ZFLIQPQINLPDDU-UHFFFAOYSA-N	189.012	0.543	0	50	ACAA	
OC[C@H]1NCCOc2ccccc21	218775522	VGSOENFWBJFWGI-SECBINFHSA-N	179.219	0.702	0	50	ACAA	
CC(C)(C)[C@H]1CNC(=O)[C@H](C(=O)O)C1	521400256	CKBRUPWCFKHQOK-RNFRBKRXSA-N	199.250	0.869	0	50	ACAA	
O[C@@H]1CCN([C@@H]2CC[C@@H]3CNC[C@H]32)C1	585672772	ASGHGNPFSGZYME-GWOFURMSSA-N	196.294	0.051	0	50	ACAA	
C[C@H]1CCN=C(NC[C@H]2C[C@H](O)C2)N1	1875280679	QYIASHFBHLDFGP-CIUDSAMLSA-N	197.282	0.085	0	50	ACAA	
CCC[C@H](O)CO	391844	WCVRQHFDJLLWFE-YFKPBYRVSA-N	104.149	0.140	0	50	ACAA	in-vitro
COc1coc(CN)cc1=O	392500	STAYEWBVUANVDO-UHFFFAOYSA-N	155.153	0.107	0	50	ACAA	
Nc1cnc(Br)cn1	1420726	KRRTXVSBTPCDOS-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
O=C1CSCC(=O)C1	5385876	VDHPFHUCOPGRLS-UHFFFAOYSA-N	130.168	0.262	0	50	ACAA	
CC(=O)Nc1cccc(NC(C)=O)n1	6857068	DVKNWDFYHWHRML-UHFFFAOYSA-N	193.206	0.998	0	50	ACAA	
CCN(CC)N(O)N=O	12405149	GYEBVHSGJPHJRP-UHFFFAOYSA-N	133.151	0.616	0	50	ACAA	in-vitro
Cc1cccn2cc(C(N)=O)nc12	19841146	QAGNWGFKSGIXRX-UHFFFAOYSA-N	175.191	0.742	0	50	ACAA	
NCCC1=CSC2=NCCCN12	49584765	XIZHYBZMTMKWRR-UHFFFAOYSA-N	183.280	0.985	0	50	ACAA	
COC(=O)c1cc(C=O)ccn1	85210640	CIJCYKYLTLEDGS-UHFFFAOYSA-N	165.148	0.681	0	50	ACAA	
CO[C@@H]1CC[C@H](O)C1	86621330	DYTJEQBUSOPLJD-NTSWFWBYSA-N	116.160	0.546	0	50	ACAA	in-vitro
COC(=O)c1ccc2c(c1)[C@H](N)CO2	95636795	DOVGWMYKEBIZCG-MRVPVSSYSA-N	193.202	0.865	0	50	ACAA	
Cn1cc(F)cc1C(=O)O	96032014	SGUPYQLZPKLQAW-UHFFFAOYSA-N	143.117	0.862	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2N[C@H]2C1	100017086	NESJIKNHKZMHND-BQBZGAKWSA-N	184.239	0.578	0	50	ACAA	in-vitro
CC[SnH4+2]CC	169747124	CWQJEFSBVKLIQU-UHFFFAOYSA-N	180.867	0.496	0	50	ACAA	
O=C1Cn2c(nc3ccccc32)CN1	170626181	YUSHYZUBXJQCFI-UHFFFAOYSA-N	187.202	0.666	0	50	ACAA	
O=C1[C@@H]2[C@H]3[C@@H](O)[C@@H]4[C@H]1[C@H]1C[C@@H]4[C@@H]3[C@H]21	241132995	JNVWBGCXBWEFQC-BZTOHAEWSA-N	176.215	0.304	0	50	ACAA	
COc1cccc2nnc(C(=O)O)n12	257810813	ASCBLNPWRXDVGK-UHFFFAOYSA-N	193.162	0.436	0	50	ACAA	
CCN(C)C=O	1603722	FJLHLDBEZKTSOK-UHFFFAOYSA-N	87.122	0.095	0	50	ACAA	
Cc1n[n+]([O-])c(C)cc1Cl	1732937	VLCHKNICQYQHSD-UHFFFAOYSA-N	158.588	0.985	0	50	ACAA	
CC(=O)N[C@H](C)C(C)=O	2044241	IRVPUNRJDRXQBL-SCSAIBSYSA-N	129.159	0.100	0	50	ACAA	
CCOC(=O)[C@@H](CC(C)=O)C(C)=O	2557591	WANUOLLLVOSMFL-QMMMGPOBSA-N	186.207	0.734	0	50	ACAA	in-vitro
N[C@H](Cc1cccs1)C(=O)O	4141712	WTOFYLAWDLQMBZ-ZCFIWIBFSA-N	171.221	0.703	0	50	ACAA	biogenic,in-vitro
CC(=O)NCCc1ccncc1	4623156	BXRBTKQGLYOOKE-UHFFFAOYSA-N	164.208	0.760	0	50	ACAA	
O=C1CCCO1	4658567	YEJRWHAVMIAJKC-UHFFFAOYSA-N	86.090	0.323	0	50	ACAA	endogenous,in-man
CCOC(=O)CC(C)(C)N	5796051	CINTWGJQDJSXPJ-UHFFFAOYSA-N	145.202	0.677	0	50	ACAA	in-vitro
COC(=O)c1ccc(CN)o1	8733299	HXZRHZUUJMJRJT-UHFFFAOYSA-N	155.153	0.525	0	50	ACAA	
NCCC1(O)CCCC1	19091120	HRYBUTIAGJBDDV-UHFFFAOYSA-N	129.203	0.640	0	50	ACAA	in-vitro
COc1cccc(O[C@@H](C)C(N)=O)c1	19932955	HGZNYYFLVLARQM-ZETCQYMHSA-N	195.218	0.948	0	50	ACAA	
Cn1cnc2ncccc21	25941594	KRHZROBTVNDYNW-UHFFFAOYSA-N	133.154	0.968	0	50	ACAA	
COCc1nccc(N)n1	50847181	AUNQXUFJXZBTIV-UHFFFAOYSA-N	139.158	0.205	0	50	ACAA	in-vitro
C1=C(c2cnccn2)CCNC1	69048954	XUIRHKCTPDRCEQ-UHFFFAOYSA-N	161.208	0.853	0	50	ACAA	
F[C@@H]1CCCN(C2CNC2)C1	95698493	YKDMXUGHEIUPQL-SSDOTTSWSA-N	158.220	0.392	0	50	ACAA	
OC1CCN(C2CCC2)CC1	95704912	DFNHWMSTHVIRFR-UHFFFAOYSA-N	155.241	0.996	0	50	ACAA	in-vitro
COC(=O)c1cccc2nnn(C)c12	117782995	RETQSDOORVIGPS-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	
NCC[C@@H]1CCN(c2ncccn2)C1	160024644	JGUREBGQBOKXDH-SECBINFHSA-N	192.266	0.652	0	50	ACAA	
CC1(C)[C@@H](O)C[C@@H]1CC(=O)O	196116547	XDFSYWTZDRKXKZ-RITPCOANSA-N	158.197	0.868	0	50	ACAA	
CO/C=C/[C@H]1OC(C)(C)OC[C@H]1O	238333854	AEZFMNMQORZYQB-IVZJMYDKSA-N	188.223	0.659	0	50	ACAA	
COC(=O)[C@@]1(C)CNC[C@@H]1C	238392811	VXQVHJJNBMOBOI-XPUUQOCRSA-N	157.213	0.405	0	50	ACAA	
NC(=O)NCc1ccc(O)c(F)c1	307573774	GLGNBFGIDHDXFI-UHFFFAOYSA-N	184.170	0.700	0	50	ACAA	
C=CC(=O)N(C)[C@@H]1CCCOC1	402228829	TYHLFLBJCWSQBF-MRVPVSSYSA-N	169.224	0.810	0	50	ACAA	
C[C@@H](O)CCn1cnc(N)c1	685951238	QCRYKQAIVIBIOO-ZCFIWIBFSA-N	155.201	0.236	0	50	ACAA	
CCOc1cnc(C=O)nc1	1857780038	AWZCGOBROPMUHC-UHFFFAOYSA-N	152.153	0.688	0	50	ACAA	
O=C(O)Cc1cccnc1	152270	WGNUNYPERJMVRM-UHFFFAOYSA-N	137.138	0.709	0	50	ACAA	endogenous,in-man
CS(=O)(=O)c1ccc(F)c(N)c1	153902	NUBPBOIRQMDMNG-UHFFFAOYSA-N	189.211	0.811	0	50	ACAA	in-vitro
OCC[C@@H]1CCCCN1	157541	PTHDBHDZSMGHKF-ZETCQYMHSA-N	129.203	0.511	0	50	ACAA	biogenic,in-vitro
CN(C)C(=O)C(F)(F)F	1603497	WXBWKMLIVXELSF-UHFFFAOYSA-N	141.092	0.637	0	50	ACAA	in-vitro
NCCCCCNCCCN	2020054	QZBYOYPROVGOGE-UHFFFAOYSA-N	159.277	0.054	0	50	ACAA	endogenous,in-man
CC[C@@H](CO)N(C)C	2044667	LUWCDIUTGJVEQX-LURJTMIESA-N	117.192	0.319	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1[C@@H](N)C(=O)O	4503345	LLUFIONGXCUZRI-ZCFIWIBFSA-N	169.184	0.111	0	50	ACAA	in-vitro
CC(C)CNS(C)(=O)=O	5380550	XBGDRQUFMJRVAL-UHFFFAOYSA-N	151.231	0.192	0	50	ACAA	in-vitro
CC[C@H](CO)C(=O)O	5925699	ZMZQVAUJTDKQGE-SCSAIBSYSA-N	118.132	0.090	0	50	ACAA	endogenous,in-man
COc1ccc(C(=O)O)nn1	20357822	SMBBNQVBFDIQMJ-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
CCOC(=O)[C@H](C)CNC	43612410	OBUSVPFFSXYBDT-ZCFIWIBFSA-N	145.202	0.405	0	50	ACAA	in-vitro
COC(=O)[C@@]1(C)CCCO1	71260663	CWJSQEOFZMFXDO-SSDOTTSWSA-N	144.170	0.729	0	50	ACAA	
O=c1[nH][nH]c(=O)c2sccc12	82048591	KWBNTVHZVCVOAV-UHFFFAOYSA-N	168.177	0.278	0	50	ACAA	in-vitro
COc1nccc(F)c1C(=O)O	95761217	ORHZNDYRRYQHDK-UHFFFAOYSA-N	171.127	0.928	0	50	ACAA	
O=C(O)C[C]1[CH][CH][CH][CH]1	100506569	GPOUZHMRXWBCAT-UHFFFAOYSA-N	123.131	0.866	0	50	ACAA	
COC(=O)c1nccc2c1CNCC2	238423719	FLGZBHVIAOSVKG-UHFFFAOYSA-N	192.218	0.514	0	50	ACAA	
C[C@H]1CNCc2c[nH]nc21	536952197	NPCBJDDNIUMQRJ-YFKPBYRVSA-N	137.186	0.616	0	50	ACAA	in-vitro
CCNC(=O)[C@H](CN)C(F)(F)F	685945970	APNYYYSHLXSBRE-BYPYZUCNSA-N	184.161	0.260	0	50	ACAA	
C=CC(=O)NCCc1cnc(C)cn1	863970195	DPJVDLXZLCPLDH-UHFFFAOYSA-N	191.234	0.630	0	50	ACAA	
N[C@H](COCc1ccccc1)C(=O)O	396506	IDGQXGPQOGUGIX-SECBINFHSA-N	195.218	0.615	0	50	ACAA	biogenic,in-vitro
NC(=S)Nc1ncccn1	2582351	MCCLFFQZNBEOAV-UHFFFAOYSA-N	154.198	0.132	0	50	ACAA	in-vitro
O=C(O)CCN1CCSC1=O	4218778	XJXGOBWSTJVANH-UHFFFAOYSA-N	175.209	0.630	0	50	ACAA	in-vitro
COC(=O)C[C@@H](N)c1cccc(O)c1	4298870	PUTQBYLORMXXFS-SECBINFHSA-N	195.218	0.955	0	50	ACAA	in-vitro
CC1(C)OC[C@@H](CON)O1	14985548	DCIKEGMDLASJHI-YFKPBYRVSA-N	147.174	0.028	0	50	ACAA	
CN1CC[C@H](CCN)C1	20440498	CQGLYACIZMXCQF-ZETCQYMHSA-N	128.219	0.287	0	50	ACAA	in-vitro
N#CNC(=N)NC1CCCCC1	34411672	OMLNBZOIFZYHAR-UHFFFAOYSA-N	166.228	0.914	0	50	ACAA	
Cn1nc2c(c1C(=O)O)CCC2	39058530	YOZQPUMFUSTCFY-UHFFFAOYSA-N	166.180	0.607	0	50	ACAA	in-vitro
O=C1C[C@H]2CNC[C@@H]2C1	66339698	XRSFPEFHACEZSM-WDSKDSINSA-N	125.171	0.185	0	50	ACAA	in-vitro
O=C1CNC(=O)N1c1ccc(O)cc1	71773666	VJHGHUYHNPALOI-UHFFFAOYSA-N	192.174	0.448	0	50	ACAA	
CN1CCOC2(CCNCC2)C1	82400807	MZNCLIDEUSKTII-UHFFFAOYSA-N	170.256	0.071	0	50	ACAA	in-vitro
OCc1cccc(N2CCNCC2)c1	83341805	QGADJOGOJXPTOT-UHFFFAOYSA-N	192.262	0.589	0	50	ACAA	
Cc1nc(Br)c[nH]c1=O	95774804	RNHAEGVBHQSLFS-UHFFFAOYSA-N	189.012	0.841	0	50	ACAA	
CC(=O)NC[C@@]1(C)CCNC1	118525298	LICSLEKHOUAZJN-QMMMGPOBSA-N	156.229	0.122	0	50	ACAA	
CC(C)(C)OC[C@H](N=C=O)C(=O)O	150086477	DBFYGIMVACKRJK-LURJTMIESA-N	187.195	0.591	0	50	ACAA	
COC(=O)C12CCC(CC1)NC2	253186428	RLHPMJOFGNYZEX-UHFFFAOYSA-N	169.224	0.692	0	50	ACAA	
O=C(O)[C@H]1CC2(CCC2)CN1	256053185	QKGIRWYRLBUVOY-ZCFIWIBFSA-N	155.197	0.603	0	50	ACAA	
O=C(O)[C@@H]1CCNC2(CC2)C1	258592576	UDUYRQLZCRFSIA-ZCFIWIBFSA-N	155.197	0.603	0	50	ACAA	
O=C1CC2(CCC2)[C@H](C(=O)O)CN1	716270107	SCCKXDGLPPPUJF-LURJTMIESA-N	183.207	0.377	0	50	ACAA	
CN(C)[C@@H]1CNCC12CCOCC2	958538007	OUYYUJPIDUSKEP-SECBINFHSA-N	184.283	0.317	0	50	ACAA	
CC(C)N1C(=O)C[C@H]2NCC[C@H]21	1857684476	PABLYTAJDINKJH-HTQZYQBOSA-N	168.240	0.358	0	50	ACAA	
NC(=O)c1c(N)cc(F)c(F)c1F	2325872985	UOLWXOQCMVMJHZ-UHFFFAOYSA-N	190.124	0.785	0	50	ACAA	
OCc1ccncc1	158595	PTMBWNZJOQBTBK-UHFFFAOYSA-N	109.128	0.574	0	50	ACAA	in-vitro
CCn1nc(C)cc1N	167530	TZLVUWBGUNVFES-UHFFFAOYSA-N	125.175	0.794	0	50	ACAA	in-vitro
Cc1ccnn1CCC(=O)O	327612	AVWPEIKOPXXROD-UHFFFAOYSA-N	154.169	0.666	0	50	ACAA	in-vitro
OC[C@@H](O)COc1ccccc1F	398785	SJNWVWZUCJZLGK-SSDOTTSWSA-N	186.182	0.558	0	50	ACAA	
C[C@@H](CCO)N(C)C	1634193	QTTKJYGPXLCJNF-LURJTMIESA-N	117.192	0.319	0	50	ACAA	in-vitro
COCOC	2005853	NKDDWNXOKDWJAK-UHFFFAOYSA-N	76.095	0.237	0	50	ACAA	in-vitro
CC[C@H](C)CN	2041177	VJROPLWGFCORRM-YFKPBYRVSA-N	87.166	0.991	0	50	ACAA	endogenous,in-man
COC(=O)c1ccc(OC)nc1	2568289	OVLDWZNVBDRZNN-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
CC[C@@H]1CO[C@H](C)CN1	2650221	MNGOCGNQLBTUAX-RNFRBKRXSA-N	129.203	0.773	0	50	ACAA	in-vitro
NC1CCN(c2ncccn2)CC1	4299051	USLXJAKPMUUGPV-UHFFFAOYSA-N	178.239	0.404	0	50	ACAA	in-vitro
Cn1cccc(O)c1=O	5783629	QUKDWRYJPHUXQR-UHFFFAOYSA-N	125.127	0.091	0	50	ACAA	
CCN(CCO)CCC[C@H](C)N	5850163	XUVXSSOPXQRCGL-VIFPVBQESA-N	174.288	0.428	0	50	ACAA	
COC(=O)[C@@H]1CNC[C@H]1C(F)(F)F	22200434	PKIKQIJAGVYORC-RFZPGFLSSA-N	197.156	0.557	0	50	ACAA	in-vitro
N[C@H](CO)c1cccc(O)c1	38124677	CMKYFDIMOOWZGH-MRVPVSSYSA-N	153.181	0.384	0	50	ACAA	
N[C@@H](CO)c1ccccn1	39050028	QHWDUHWJQCQQSH-LURJTMIESA-N	138.170	0.074	0	50	ACAA	in-vitro
NCc1cccc(F)n1	39050862	VZKASTPCSJWJIG-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	in-vitro
CN1CCCN(C)C2(CCNCC2)C1	67425107	CVASLOZQHLFASY-UHFFFAOYSA-N	197.326	0.376	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CC(=O)CCO1	85210358	MECFFZNWFZDTRY-ZETCQYMHSA-N	172.180	0.298	0	50	ACAA	in-vitro
Nc1cnn2ccc(Cl)nc12	95629889	NIJQUMQRKQSUCF-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
OC[C@H]1CC[C@@H](CO)CC1	100467113	YIMQCDZDWXUDCA-ZKCHVHJHSA-N	144.214	0.777	0	50	ACAA	in-vitro
CC[C@@H]1C(=O)Nc2ccnn2C1=O	158753419	FYGZPMVFTWNJLK-RXMQYKEDSA-N	179.179	0.502	0	50	ACAA	
CN1CCC[C@@H]1[C@H]1CCCN1	238854723	OWKCKFLYGJEUPI-RKDXNWHRSA-N	154.257	0.833	0	50	ACAA	
OCc1nc2cc(Cl)ccn2n1	258599489	SIYJZWQBXHRCFU-UHFFFAOYSA-N	183.598	0.875	0	50	ACAA	
CCCn1cc(C(=O)O)n(C)c1=O	536959185	PCUCGIRCYNDWRA-UHFFFAOYSA-N	184.195	0.295	0	50	ACAA	
O=C1C[C@@H]2CCCCN2N1	575626369	HTNHUFINQHDJSS-LURJTMIESA-N	140.186	0.276	0	50	ACAA	
CC(=O)N[C@@H]1CC12CCN(C=O)CC2	585133962	LPDCSYDSELGQSL-SECBINFHSA-N	196.250	0.133	0	50	ACAA	
N[C@@H](C1CC1)C1(O)C[C@@H]2CC[C@H](C1)N2	958528281	PQRLPLMHYVJEET-JDUUOCRZSA-N	196.294	0.369	0	50	ACAA	
CC1(C)CO[C@@H](CC(=O)O)CN1	6164	SEYCKMQSPUVYEF-LURJTMIESA-N	173.212	0.228	0	50	ACAA	world
Cc1cc(N)n(C)n1	152286	ZFDGMMZLXSFNFU-UHFFFAOYSA-N	111.148	0.311	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccc(N)c(N)c1	405758	XWUNCRCMUXPZDR-UHFFFAOYSA-N	186.236	0.255	0	50	ACAA	in-vitro
COC(=O)c1cncc(O)c1	494831	KJJSHOHQQHACLE-UHFFFAOYSA-N	153.137	0.574	0	50	ACAA	in-vitro
NC1CCC(CO)CC1	1640342	GHUJZOFJZVGTSN-UHFFFAOYSA-N	129.203	0.496	0	50	ACAA	in-vitro
Cc1ncc(N)cn1	1644845	VGPRNGGSKJHOFE-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
N[C@H]1CCC[C@H](N)C1	2026992	GEQHKFFSPGPGLN-WDSKDSINSA-N	114.192	0.215	0	50	ACAA	in-vitro
OC[C@H]1C=CCC1	2032015	LMYOLOWXQDLHKQ-LURJTMIESA-N	98.145	0.945	0	50	ACAA	
ON1CCCCC1	2037586	LKPFBGKZCCBZDK-UHFFFAOYSA-N	101.149	0.862	0	50	ACAA	
CCc1cc(=O)[nH]cn1	2559586	SWJOGZCZSPXIJG-UHFFFAOYSA-N	124.143	0.332	0	50	ACAA	in-vitro
O[C@@H]1CCCN(C2CCNCC2)C1	2559687	NNQUIJQEUBAMTA-SNVBAGLBSA-N	184.283	0.195	0	50	ACAA	in-vitro
Cc1cc(C)[n+](CCN)c(C)c1	5378609	PTTRJGUBGHLZAX-UHFFFAOYSA-N	165.260	0.858	0	50	ACAA	
C[C@@H](N)Cc1cnccn1	12351289	NUCGDQSFJGMQQA-ZCFIWIBFSA-N	137.186	0.366	0	50	ACAA	in-vitro
CCCc1cc(CN)n[nH]1	26545480	NKVMEFCQFIHAEO-UHFFFAOYSA-N	139.202	0.821	0	50	ACAA	in-vitro
CCOC(=O)CC[C@H]1CCC(=O)N1	27556915	YFBCKVZBTFSKHG-SSDOTTSWSA-N	185.223	0.608	0	50	ACAA	
NC(=O)c1ccc(C=O)cc1	32626957	QWDCXCRLPNMJIH-UHFFFAOYSA-N	149.149	0.598	0	50	ACAA	in-vitro
NC(=O)CCN1CCCCCC1	33432711	GSZGLRFFUUAZKB-UHFFFAOYSA-N	170.256	0.738	0	50	ACAA	
O=C1COc2ccc(O)cc2N1	34518961	LHKBWBHDGQXLDH-UHFFFAOYSA-N	165.148	0.723	0	50	ACAA	in-vitro
Cc1cc(N)cn2c(C)nnc12	36241286	OIQBRQXGHWVXKY-UHFFFAOYSA-N	162.196	0.928	0	50	ACAA	
NC(=O)c1nnc(Cl)s1	39212477	IBGNUSRLIIGHBS-UHFFFAOYSA-N	163.589	0.290	0	50	ACAA	in-vitro
C[C@@H](O)c1ccc(C(N)=O)cc1	82089741	NIJXHOAJAOIJJZ-ZCFIWIBFSA-N	165.192	0.839	0	50	ACAA	in-vitro
CN(C)CCNCc1cccnc1	95212895	XYGQVQONQGFXFY-UHFFFAOYSA-N	179.267	0.733	0	50	ACAA	in-vitro
CO[C@H]1CN(C(C)C)C[C@H]1N	244795259	RCRIZLJMLOJTPO-SFYZADRCSA-N	158.245	0.053	0	50	ACAA	
O=C(O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2	245310068	HAQPSNHNVBEWRO-VOQCIKJUSA-N	182.175	0.269	0	50	ACAA	
O=C1CCC2(CC1)CS(=O)(=O)C2	521400569	LQHFFXZKATZJRY-UHFFFAOYSA-N	188.248	0.544	0	50	ACAA	
CCC[C@H](N)[C@@]1(O)CCCOC1	958528463	SXJFKIZLDVXLST-DTWKUNHWSA-N	173.256	0.655	0	50	ACAA	
COC(=O)c1ccc2c(N)ncnn12	1875350673	WOYVPTWZXJPKRC-UHFFFAOYSA-N	192.178	0.098	0	50	ACAA	
CC1(C)OCC(CO)CO1	2529310	BTAUZIVCHJIXAX-UHFFFAOYSA-N	146.186	0.378	0	50	ACAA	
OCCn1cc(Br)cn1	12357746	REUWXYIZJBMWPB-UHFFFAOYSA-N	191.028	0.638	0	50	ACAA	
COC(=O)c1cncc(OC)c1	14400984	JIRJAOSTLIQOCY-UHFFFAOYSA-N	167.164	0.877	0	50	ACAA	in-vitro
NC1(C2CC2)CC1	19092142	RTSBJFZXDBBUSI-UHFFFAOYSA-N	97.161	0.888	0	50	ACAA	in-vitro
CCc1cc(CNC)on1	19093383	IBBOUUNNDKQJGE-UHFFFAOYSA-N	140.186	0.956	0	50	ACAA	in-vitro
C[C@H]1CNCCCO1	20269604	HQKJQSCCAMQSPY-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
Nc1ncncc1Br	28378209	IIFAONYUCDAVGA-UHFFFAOYSA-N	174.001	0.821	0	50	ACAA	in-vitro
Oc1ccnc(Cl)n1	34122619	FETSYNXZMUAONO-UHFFFAOYSA-N	130.534	0.836	0	50	ACAA	
CC(C)(F)C[C@H](N)C(=O)O	36457669	UYFWXTAZASDCCA-BYPYZUCNSA-N	149.165	0.537	0	50	ACAA	in-vitro
NCc1cnc(Cl)cn1	44832007	SYZWYECIPSWFJM-UHFFFAOYSA-N	143.577	0.589	0	50	ACAA	
O=C(O)c1cn(C[C@H]2CCCO2)nn1	50213537	AJAXVPMCOPZDFD-ZCFIWIBFSA-N	197.194	0.155	0	50	ACAA	
CN[C@H](C(=O)OC)C(C)C	59167842	OYBIEHUKFOTBGD-LURJTMIESA-N	145.202	0.403	0	50	ACAA	in-vitro
CN(C)[C@H]1CCC[C@@H](N)C1	71495325	KKGNWXHXFXNADS-SFYZADRCSA-N	142.246	0.818	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@@]12CCNC2	84238852	UQPSRHCDEVLDQQ-CAHLUQPWSA-N	141.170	0.071	0	50	ACAA	in-vitro
C1CN[C@@H]2C[C@H]2C1	100646397	RMLNAEPKTRCSRH-PHDIDXHHSA-N	97.161	0.758	0	50	ACAA	in-vitro
CCOC(=O)[C@H](OC(C)=O)C(C)=O	100757344	KCLNHRSLECZYEW-SSDOTTSWSA-N	188.179	0.070	0	50	ACAA	in-vitro
COC(=O)c1cncc(N)c1C	117783580	KULCOACJTLWICT-UHFFFAOYSA-N	166.180	0.759	0	50	ACAA	
NC(=O)c1n[nH]c2c1CCCCC2	238558760	NCJNUQVPDASAPN-UHFFFAOYSA-N	179.223	0.778	0	50	ACAA	
CC(C)[C@@H]1NC(=O)[C@]12CCCO2	238853755	KSAVLIIUTYGKLS-CBAPKCEASA-N	169.224	0.690	0	50	ACAA	
CCOC(=O)c1ncn2c1NCCC2	261158664	WFDVJJDINZUHQV-UHFFFAOYSA-N	195.222	0.875	0	50	ACAA	
CC(C)(O)[C@H]1C[C@H](N)C1	584622455	YIHPWULVQBWRRH-IZLXSQMJSA-N	129.203	0.495	0	50	ACAA	
c1cn([C@H]2[C@H]3CC[C@H]2NC3)cn1	601012577	ODOAYEPUAUICJG-YIZRAAEISA-N	163.224	0.806	0	50	ACAA	
C=CC(=O)N[C@@H]1CC(=O)N(C(C)C)C1	1336702064	NESGLTQXNRBGAN-MRVPVSSYSA-N	196.250	0.298	0	50	ACAA	
O=C(O)[C@H](O)Cc1ccc(O)cc1	402938	JVGVDSSUAVXRDY-MRVPVSSYSA-N	182.175	0.380	0	50	ACAA	endogenous,in-man
c1ccc2c(c1)ncn1nnnc21	439392	UAJHVYQFWYYUJY-UHFFFAOYSA-N	171.163	0.673	0	50	ACAA	
O=C(NC1CC1)c1ccncc1	1605417	PTRHJJHEZUMSQS-UHFFFAOYSA-N	162.192	0.974	0	50	ACAA	
Oc1nc(=S)cc[nH]1	5117659	OVONXEQGWXGFJD-UHFFFAOYSA-N	128.156	0.845	0	50	ACAA	in-vitro
CCCN1C[C@H](C(=O)O)CC1=O	5246815	WTCXUEZECUORFV-ZCFIWIBFSA-N	171.196	0.330	0	50	ACAA	in-vitro
CCCNCCCO	5834713	VVBMMWYCAMYUSW-UHFFFAOYSA-N	117.192	0.368	0	50	ACAA	in-vitro
Cc1ncc(C=O)cn1	6677891	IJBONYUNKRDIFC-UHFFFAOYSA-N	122.127	0.598	0	50	ACAA	in-vitro
N[C@@H]1CCc2ccccc2[C@@H]1O	8699424	IIMSEFZOOYSTDO-ZJUUUORDSA-N	163.220	0.994	0	50	ACAA	in-vitro
Nc1cccc(O)c1C(=O)O	13513047	UZSDRHVOBLQYCX-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	in-vitro
COC(=O)c1ncccc1N	14982149	YQKTYFNLRUWQFV-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	in-vitro
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1C	15020542	HRVPYGLZESQRKK-UHFFFAOYSA-N	190.202	0.833	0	50	ACAA	in-vitro
O=Cc1cc(CN2CCOCC2)on1	16943630	AGLGFPIEVWZSLU-UHFFFAOYSA-N	196.206	0.319	0	50	ACAA	in-vitro
CC(C)C(=O)c1ncnn1C	19091719	DKCPNVQWASEXSA-UHFFFAOYSA-N	153.185	0.654	0	50	ACAA	in-vitro
CN[C@H](CO)Cc1ccccc1	19927620	FJOOJFXCKIPSLU-JTQLQIEISA-N	165.236	0.809	0	50	ACAA	
N[C@@H]1CCCN(C(=O)c2ccco2)C1	20479540	ZWCSFKGMAJEDCW-MRVPVSSYSA-N	194.234	0.843	0	50	ACAA	in-vitro
OCc1cccc(F)n1	21985725	OWTCZNAMUJIMOC-UHFFFAOYSA-N	127.118	0.713	0	50	ACAA	in-vitro
C[C@H]1OCO[C@@H]1C	32162400	GGQOXKOHMFKMLR-RFZPGFLSSA-N	102.133	0.768	0	50	ACAA	
C[C@H](CN)NC(=O)OC(C)(C)C	35270247	JQXZBJAAOLPTKP-ZCFIWIBFSA-N	174.244	0.858	0	50	ACAA	in-vitro
OCc1nc(Br)n[nH]1	42384327	XSSIHNQIKLVVAJ-UHFFFAOYSA-N	177.989	0.060	0	50	ACAA	in-vitro
CN1C(=O)CN2C=CC=C[C@H]21	45067986	JDBVNXPJSNHXNV-ZETCQYMHSA-N	150.181	0.170	0	50	ACAA	
CCOC(=O)CC(=O)[C@@H](C)OC	86590499	QQMFFEQHVIIFDL-ZCFIWIBFSA-N	174.196	0.544	0	50	ACAA	
CN(C)[C@H]1CC[C@@H](O)CC1	100032880	STNVXNYQNKDYBT-ZKCHVHJHSA-N	143.230	0.852	0	50	ACAA	
c1c[nH]c(-c2cn[nH]c2)n1	146111687	WRLDFGCWPKZMAU-UHFFFAOYSA-N	134.142	0.800	0	50	ACAA	
COC(=O)[C@@H]1C[C@H](N)CC[C@@H]1C	306600511	JJYZPBGPKHAXME-XLPZGREQSA-N	171.240	0.923	0	50	ACAA	
NC(=O)CSCc1cncs1	594908348	IORASPJFELLCJI-UHFFFAOYSA-N	188.277	0.862	0	50	ACAA	
CCOC(=O)C1(C2(O)CNC2)CCC1	757176007	UXVSTJAYVFWPPE-UHFFFAOYSA-N	199.250	0.054	0	50	ACAA	
CN1CC2(CC[C@@H]1CN)CC2	1535539281	YEQNZZBSEQQWFW-MRVPVSSYSA-N	154.257	0.820	0	50	ACAA	
COc1ccc2c(n1)N[C@@H](C(=O)O)C2	1535645609	KSCMMBOQVUIJGV-ZCFIWIBFSA-N	194.190	0.511	0	50	ACAA	
C=CC(=O)N[C@@H]1CCn2c(C)cnc21	2325899284	YYOAAUREGVZRPB-MRVPVSSYSA-N	191.234	0.939	0	50	ACAA	
Cc1cnn(CCN)c1	2535109	NCMDCWBSYIDNHM-UHFFFAOYSA-N	125.175	0.150	0	50	ACAA	in-vitro
Nc1cc(F)nc(F)n1	2565586	BBASDBMEDBTAHV-UHFFFAOYSA-N	131.085	0.337	0	50	ACAA	
NC1CCN(C(=O)C2CC2)CC1	4502812	GCYSQXZPDQBVCH-UHFFFAOYSA-N	168.240	0.346	0	50	ACAA	in-vitro
CCOC(=O)C12CCC(CC1)NC2=O	12339602	ICSDOPIVXVXHFP-UHFFFAOYSA-N	197.234	0.608	0	50	ACAA	
N[C@@H]1[C@H](O)C[C@@H]2CCCC[C@H]21	15446596	WLWLJSCPMJUGAL-KDXUFGMBSA-N	155.241	0.885	0	50	ACAA	
NNC1CCCCC1	19169459	LHQRDAIAWDPZGH-UHFFFAOYSA-N	114.192	0.782	0	50	ACAA	in-vitro
c1ccc(CN2CCNCC2)nc1	19361838	NATRYEXANYVWAW-UHFFFAOYSA-N	177.251	0.487	0	50	ACAA	in-vitro
C1CC2(CCO1)CNC2	20596516	WZFOPYGRZNUWSP-UHFFFAOYSA-N	127.187	0.386	0	50	ACAA	in-vitro
NCC(=O)c1ccsc1	34478601	JCFRRSDXJBYROK-UHFFFAOYSA-N	141.195	0.890	0	50	ACAA	
N[C@@H](Cc1cncs1)C(=O)O	44284709	XEGDVXZYFYKJJR-YFKPBYRVSA-N	172.209	0.098	0	50	ACAA	
Cc1cc(C[C@H](C)N)on1	45328649	JBKSNFMGMNTTLU-YFKPBYRVSA-N	140.186	0.873	0	50	ACAA	in-vitro
NCCN1CCCCC1	95071910	CJNRGSHEMCMUOE-UHFFFAOYSA-N	128.219	0.431	0	50	ACAA	in-vitro
Nc1cc(CCC(=O)O)ccn1	144698309	PQBXXLGUCNCWQI-UHFFFAOYSA-N	166.180	0.681	0	50	ACAA	
CN(C)C1CC(C(=O)O)C1	204084359	GAVCMRHXYLTQJX-UHFFFAOYSA-N	143.186	0.411	0	50	ACAA	in-vitro
CC1(C)OB(O)c2ccc(C=O)cc21	211484213	CDQSRHQFSNQHJC-UHFFFAOYSA-N	190.007	0.452	0	50	ACAA	
O=c1ncn(CCO)c2ccccc12	227167353	LIOKDZIZOGVBHS-UHFFFAOYSA-N	190.202	0.389	0	50	ACAA	
O[C@H]1C2[C@H]3[C@H]4[C@H]3C1[C@H]1[C@@H]2[C@@H]41	247716999	OBPQREKYKZQVQV-JQVWGOABSA-N	134.178	0.345	0	50	ACAA	
C[C@@H]1N[C@H](C)CC[C@H]1C(=O)O	306417301	YHOFKOUWZOQMJV-DSYKOEDSSA-N	157.213	0.848	0	50	ACAA	
C=CC(=O)N[C@H]1COC[C@H]1C	575486382	VVEIWXVKWFCTBI-RQJHMYQMSA-N	155.197	0.324	0	50	ACAA	
CCOC(=O)/C=C/N(C)C	1699053	MVUMJYQUKKUOHO-AATRIKPKSA-N	143.186	0.625	0	50	ACAA	in-vitro
CCCOCCN	2563311	HMWXCSCBUXKXSA-UHFFFAOYSA-N	103.165	0.372	0	50	ACAA	in-vitro
CS[C@H](C)[C@H](N)C(=O)O	5273988	PWDYHRMBGRYCAP-DMTCNVIQSA-N	149.215	0.150	0	50	ACAA	
CCn1c(N)n[n+]2c(C)cc(C)nc12	6224941	YRINRVJYLUJTDY-UHFFFAOYSA-N	192.246	0.236	0	50	ACAA	
O=Cc1cc[nH]n1	14808558	ICFGFAUMBISMLR-UHFFFAOYSA-N	96.089	0.222	0	50	ACAA	in-vitro
O=c1nc2ccccc2c[nH]1	16943382	AVRPFRMDMNDIDH-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
Cn1cc(CCCO)cn1	19088197	ZICNHHFTLCVQCR-UHFFFAOYSA-N	140.186	0.345	0	50	ACAA	in-vitro
Cc1c[nH]c(CN)c(C)c1=O	30714347	FRFBKMMQVOHTOP-UHFFFAOYSA-N	152.197	0.450	0	50	ACAA	
C=C=CCN	38522503	JCWPPNJQFKFPKA-UHFFFAOYSA-N	69.107	0.286	0	50	ACAA	in-vitro
CC(C)c1nc(C(=O)O)c(C(=O)O)[nH]1	71774011	YCSKGHLYJDXIQO-UHFFFAOYSA-N	198.178	0.930	0	50	ACAA	
O=C1CCc2ncccc2N1	82151081	LMORUQRSHZOMKO-UHFFFAOYSA-N	148.165	0.966	0	50	ACAA	in-vitro
CC1CN([C@H](C)C(=O)O)C1	86683417	NGTJUDHSIVXGMU-ZCFIWIBFSA-N	143.186	0.411	0	50	ACAA	in-vitro
NC[C@H]1C(=O)Nc2ccc(F)cc21	100011130	ALAQFQSRSWVPPR-SSDOTTSWSA-N	180.182	0.820	0	50	ACAA	in-vitro
O=C1C[C@@H]2C=C[C@@H]1CC2=O	100993433	RLWFLNMCQMZCJQ-OLQVQODUSA-N	136.150	0.721	0	50	ACAA	
Nc1ccc(C(=O)O)cc1CO	140957050	CBUKLMQFSKEQKL-UHFFFAOYSA-N	167.164	0.459	0	50	ACAA	
Cc1ccc([SH](=O)=O)cc1	150347565	VMBAUQZYJZISFO-UHFFFAOYSA-N	156.206	0.965	0	50	ACAA	
O=C(NC1CCCCC1)C1=NCCN1	170621773	QQBWLMBUVJCHPJ-UHFFFAOYSA-N	195.266	0.437	0	50	ACAA	
O=C(N[C@@H]1CCOC1)[C@@H]1CCCOC1	170687756	DHCCPHBSFQIGKW-RKDXNWHRSA-N	199.250	0.318	0	50	ACAA	
O=C(O)c1cnc2c(c1)OCCN2	204018419	WVYLNPWKPJIBOI-UHFFFAOYSA-N	180.163	0.584	0	50	ACAA	
O=C(O)[C@@H]1CC[C@@H]([C@H]2CCCO2)O1	238853397	JPZSMTLLPKKQRD-CSMHCCOUSA-N	186.207	0.798	0	50	ACAA	in-vitro
COC(=O)C[C@@H]1CNC[C@H](C)C1	306587571	VAAAHZNZNFHBKO-HTQZYQBOSA-N	171.240	0.795	0	50	ACAA	
C=CC(=O)N1C[C@H]2CSC[C@H]2C1	711629433	BCIHWCDLZMGUJN-OCAPTIKFSA-N	183.276	0.994	0	50	ACAA	
COc1nsc(C(N)=O)c1C	1505839842	ITXKWRDKDSWVEB-UHFFFAOYSA-N	172.209	0.559	0	50	ACAA	
O=C1NC(=O)[C@H](Cc2ccccc2)N1	87027	DBOMTIHROGSFTI-QMMMGPOBSA-N	190.202	0.437	0	50	ACAA	in-vitro
NC(=S)NCc1ccco1	116470	XSWHIPZJAMCLRZ-UHFFFAOYSA-N	156.210	0.613	0	50	ACAA	
CN1CCN(C)C1=S	405819	FYHIXFCITOCVKH-UHFFFAOYSA-N	130.216	0.149	0	50	ACAA	
CCOC(=O)[C@@H](C)OC	1613218	WHRLOJCOIKOQGL-RXMQYKEDSA-N	132.159	0.584	0	50	ACAA	
O=Cc1nccs1	2512364	ZGTFNNUASMWGTM-UHFFFAOYSA-N	113.141	0.956	0	50	ACAA	in-vitro
N[C@@H](CCc1ccc(O)cc1)C(=O)O	2572524	LOOZZTFGSTZNRX-VIFPVBQESA-N	195.218	0.737	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)NC1CNC1	4203907	NEMXVXVJGXZDRR-UHFFFAOYSA-N	172.228	0.483	0	50	ACAA	in-vitro
Nc1ccccc1-n1cnnn1	19087784	SZZQSRGQFXNPLZ-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	in-vitro
Cc1cncc(C=O)n1	20443799	JZRHJXNIMHYZRW-UHFFFAOYSA-N	122.127	0.598	0	50	ACAA	
CC(C)(C)[C@@H]1CNCCN1	21983634	ZXJUSCSGOOZJMN-ZETCQYMHSA-N	142.246	0.594	0	50	ACAA	
C[C@@H]1C=NN(C)[C@@H]1C	22205954	QZXPNIFNBFPOML-PHDIDXHHSA-N	112.176	0.942	0	50	ACAA	
C[C@H]1C[C@H](N)[C@H](C)CN1C	36907424	QDZDLPPKTNOOAE-CSMHCCOUSA-N	142.246	0.674	0	50	ACAA	in-vitro
Nc1nc2cc(Cl)ccn2n1	66352054	GZDFHYMMHZAWSN-UHFFFAOYSA-N	168.587	0.965	0	50	ACAA	in-vitro
NCc1ncnc2[nH]ccc12	89223820	GENSGNBACOVJPX-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	in-vitro
NC[C@@H]1CCC1(F)F	95743486	MLCCHSZUZDDCAR-BYPYZUCNSA-N	121.130	0.990	0	50	ACAA	
O=C1CC[C@@H](c2ccccn2)C(=O)N1	238601830	SHHDFKPIDQTXOD-ZETCQYMHSA-N	190.202	0.602	0	50	ACAA	
COC(=O)[C@@H]1C[C@H](N)CC[C@H]1C	306600509	JJYZPBGPKHAXME-BWZBUEFSSA-N	171.240	0.923	0	50	ACAA	
CN1CC[C@H](N2CCC=C(F)C2)C1=O	335445028	KHEYCSIHTAZSOM-VIFPVBQESA-N	198.241	0.776	0	50	ACAA	
CC1(C)CNC(=O)[C@@H](C(=O)O)C1	521400735	QTDRWAMSIRHQFO-YFKPBYRVSA-N	171.196	0.233	0	50	ACAA	
C[C@H]1OCC2(CCNCC2)[C@@H]1N	584626934	QORIMRSQLRAMSF-HTQZYQBOSA-N	170.256	0.102	0	50	ACAA	
CC(=O)N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2O1	657004387	XFCFSFWPXHLRNY-ZYUZMQFOSA-N	179.219	0.418	0	50	ACAA	
C=CC(=O)N[C@H]1COC[C@H]1C1CC1	885392524	GMEDPFQUVRCEMB-IUCAKERBSA-N	181.235	0.714	0	50	ACAA	
CO[C@H]1CC[C@@H](C(=O)O)C[C@@H]1N	1857687026	IHDYBOBQQIHXGO-VQVTYTSYSA-N	173.212	0.213	0	50	ACAA	
C[C@](N)(Cc1ccc(O)cc1)C(=O)O	693	NHTGHBARYWONDQ-JTQLQIEISA-N	195.218	0.737	0	50	ACAA	aggregator,biogenic,fda
CN1C(=O)c2ccc(N)cc2C1=O	135566	KMEBUNSLFRQSEM-UHFFFAOYSA-N	176.175	0.495	0	50	ACAA	in-vitro
CN1C(=O)CSC1=O	1101310	HMLWNNMYODLLJO-UHFFFAOYSA-N	131.156	0.312	0	50	ACAA	in-vitro
O=S1(=O)Oc2ccccc2O1	2146822	ORZMSMCZBZARKY-UHFFFAOYSA-N	172.161	0.703	0	50	ACAA	
OCCNc1cc(Cl)ncn1	2207369	STVWPKJSUOPUAT-UHFFFAOYSA-N	173.603	0.534	0	50	ACAA	in-vitro
Nc1ccc(F)c(CO)c1	2243178	NBVPTQRFNRBXGB-UHFFFAOYSA-N	141.145	0.900	0	50	ACAA	in-vitro
COC[C@H](C(=O)OC)C(F)(F)F	2525280	KTALKIZNEWWMIE-SCSAIBSYSA-N	186.129	0.984	0	50	ACAA	in-vitro
N[C@H](Cc1ccc(CO)cc1)C(=O)O	4059894	OXNUZCWFCJRJSU-SECBINFHSA-N	195.218	0.133	0	50	ACAA	
CCOC(=O)Cc1nc(CC)n[nH]1	11027308	JBLLRJXYCKYPII-UHFFFAOYSA-N	183.211	0.473	0	50	ACAA	
COC(=O)c1ccc(C=O)nc1	12336419	BZOWIADSJYMJJJ-UHFFFAOYSA-N	165.148	0.681	0	50	ACAA	in-vitro
Cc1nn(C)c2ncc(N)cc12	12396137	CGHVUVLKTJNDHK-UHFFFAOYSA-N	162.196	0.859	0	50	ACAA	in-vitro
O=C(O)c1cccc2c1NC(=O)[C@H]2O	14982972	RRMXUIUCRKQECQ-ZETCQYMHSA-N	193.158	0.370	0	50	ACAA	
CC(C)c1nc(CC(=O)O)no1	19682138	GQMXAYSYMPKABP-UHFFFAOYSA-N	170.168	0.820	0	50	ACAA	in-vitro
C[C@H](O)c1cnn(C)c1	26546641	NNJMHJRBXQSTCT-YFKPBYRVSA-N	126.159	0.473	0	50	ACAA	in-vitro
O=C1C[C@@H](C2CC2)CN1	39094775	AZWHGFBEGDLZCY-ZCFIWIBFSA-N	125.171	0.533	0	50	ACAA	in-vitro
O=C1NCCCC12CCOCC2	40457317	GRQWYGAXLZOYEE-UHFFFAOYSA-N	169.224	0.693	0	50	ACAA	in-vitro
NC[C@@H]1CCC[C@H](N)C1	49588209	OEFAIWKFALHMEY-RQJHMYQMSA-N	128.219	0.463	0	50	ACAA	in-vitro
C[C@]1(O)CCCNCC1	62716701	NUSFCKJOSCESDP-ZETCQYMHSA-N	129.203	0.511	0	50	ACAA	in-vitro
COc1nc(Cl)nn1C	67425301	ZTXBGXNZVCSVJG-UHFFFAOYSA-N	147.565	0.477	0	50	ACAA	in-vitro
CCN1C(=O)O[C@]2(CCCNC2)C1=O	91301368	VPPXKPIHOXFVBG-VIFPVBQESA-N	198.222	0.107	0	50	ACAA	
O=c1[nH]nc2c(c1-c1ccncc1)CC2	95802925	UKCQMDNEVRIZLE-UHFFFAOYSA-N	199.213	0.931	0	50	ACAA	
Nc1cc(OCc2ccccn2)n[nH]1	95829781	LNRKAWISFIBMCA-UHFFFAOYSA-N	190.206	0.966	0	50	ACAA	
Cn1nccc1O	100003566	CMXOTACIOGGSNH-UHFFFAOYSA-N	98.105	0.126	0	50	ACAA	in-vitro
COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1N	113726572	QIDKPXAOMOVSBB-VGRMVHKJSA-N	169.224	0.533	0	50	ACAA	
F[C@H]1C[C@@H]2CNCCN2C1	205998219	GEJVEGQYNKOYPG-NKWVEPMBSA-N	144.193	0.002	0	50	ACAA	
COC(=O)C1CC(CCN)C1	215478398	SCBRQSXIBCCDAN-UHFFFAOYSA-N	157.213	0.534	0	50	ACAA	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)S	239310324	IIZLNWRFIFLOOT-ZTYPAOSTSA-N	198.243	0.966	0	50	ACAA	
COc1cnc(-c2noc(C)n2)cn1	585120391	KULACRVETKLWFX-UHFFFAOYSA-N	192.178	0.844	0	50	ACAA	
CN(C)C12CC(N)(C1)C2	585669986	MWNCATZHPJDKDE-UHFFFAOYSA-N	126.203	0.182	0	50	ACAA	
CS(=O)(=O)C12CC(C(=O)O)(C1)C2	606301612	PFNGAFKZCCMDBA-UHFFFAOYSA-N	190.220	0.038	0	50	ACAA	
COc1cn(C)nc1C(C)=O	669367656	FKMQHBJXLLJHHE-UHFFFAOYSA-N	154.169	0.631	0	50	ACAA	
C[C@@H]1CCn2ncc(C=O)c2N1	1772769825	ZJMJZLVUAMSIDO-ZCFIWIBFSA-N	165.196	0.900	0	50	ACAA	
Nc1ccccc1O	157526	CDAWCLOXVUBKRW-UHFFFAOYSA-N	109.128	0.974	0	50	ACAA	endogenous,in-vivo
CCCc1nnc(S)n1N	409141	ROAXVRKEIASZAE-UHFFFAOYSA-N	158.230	0.233	0	50	ACAA	in-vitro
O=C1CS(=O)(=O)c2ccccc2N1	1406112	YIWUEDSIYPTYEF-UHFFFAOYSA-N	197.215	0.412	0	50	ACAA	
O=S(=O)(O)C1(O)CCCCC1	1727743	VVKSTZZZSJVYMI-UHFFFAOYSA-N	180.225	0.527	0	50	ACAA	
CCOC(=O)C1(N)CCC1	2548315	SOJJLUOGEIHGRZ-UHFFFAOYSA-N	143.186	0.431	0	50	ACAA	in-vitro
N=c1nc(S)ss1	4710251	YWZHEXZIISFIDA-UHFFFAOYSA-N	150.253	0.973	0	50	ACAA	in-vitro
O=C(O)CNC(=O)c1ccccc1	6344064	QIAFMBKCNZACKA-UHFFFAOYSA-N	179.175	0.501	0	50	ACAA	endogenous,world
CC(C)(N)CNC(C)(C)CO	19367774	KELFTKQGPKSTJH-UHFFFAOYSA-N	160.261	0.084	0	50	ACAA	in-vitro
CC(C)(N)C(=O)NC1CCCC1	19672335	ASQWXQJNRCATFK-UHFFFAOYSA-N	170.256	0.783	0	50	ACAA	in-vitro
O=C(C1CCCC1)N1CCNCC1	20281575	CJQGSTFFFNJNMC-UHFFFAOYSA-N	182.267	0.608	0	50	ACAA	in-vitro
OCc1cocn1	34770391	BKHIXCNJVHVHAG-UHFFFAOYSA-N	99.089	0.167	0	50	ACAA	in-vitro
CC[C@]12OCCN1C[C@H](C)O2	36378030	MZPHFONHVUPESF-JGVFFNPUSA-N	157.213	0.801	0	50	ACAA	
COCCCO[C@H]1CCCNC1	37753945	QLSALHVHSLZROW-VIFPVBQESA-N	173.256	0.792	0	50	ACAA	
Cc1cccc([C@H](N)CC(=O)O)n1	44215051	CUEBONMUCGSKMP-SSDOTTSWSA-N	180.207	0.865	0	50	ACAA	
OC[C@@H]1CNCCC1(F)F	95704725	XTGWMTQKEVTLQD-YFKPBYRVSA-N	151.156	0.224	0	50	ACAA	in-vitro
N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2	100055908	HMPCLMSUNVOZLH-PVKPMHLGSA-N	167.252	0.885	0	50	ACAA	
C[C@H]1C[C@H](O)C[C@@H](C)O1	144699513	BHFMWPOZZNNSRV-KVSKUHBBSA-N	130.187	0.935	0	50	ACAA	in-vitro
COC(=O)[C@H](OC)c1cccnc1	224879301	DYEYZEJWGCIOTE-MRVPVSSYSA-N	181.191	0.942	0	50	ACAA	
C[C@]1(O)CC[C@H]2CC[C@H]1N2	242723153	YEKUVSNAXBBMKH-PRJMDXOYSA-N	141.214	0.652	0	50	ACAA	
C[C@H](NCCF)c1ncn(C)n1	308026740	HLVLAAZXNQMZMN-LURJTMIESA-N	172.207	0.435	0	50	ACAA	
CC(=O)N1CCC[C@@H]2COC[C@@H]21	657012294	OVCCNXVABWTKPS-BDAKNGLRSA-N	169.224	0.644	0	50	ACAA	
Cn1[nH]nnc1=N[C@@H]1C[C@@H]2CCC[C@@H]21	897177744	UZQQBUZHBXXZCF-BIIVOSGPSA-N	193.254	0.233	0	50	ACAA	
CC[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2	958528013	MFUNIQPEPFZSJF-WSSOQDAQSA-N	184.283	0.369	0	50	ACAA	
N[C@@H](C1CCC1)[C@]1(O)CCCOC1	958528137	MRRRARUUOLWLTJ-UWVGGRQHSA-N	185.267	0.655	0	50	ACAA	
CC[C@@H](N)C1(O)CCN(CC)CC1	958528186	LAHPETCGRNUBFP-SECBINFHSA-N	186.299	0.571	0	50	ACAA	
CCOC(=O)c1nc(N)[nH]c1CC	1535640646	QBWVHRSCMOLVOH-UHFFFAOYSA-N	183.211	0.731	0	50	ACAA	
C[C@H]1CC[C@@H]2CNC(=N)N2C1	2325801279	AOKIWCXGYYRIFR-NKWVEPMBSA-N	153.229	0.625	0	50	ACAA	
COC1(OC)CCCC[C@@H]1O	395584	RXAMIWOJDOJSTB-ZETCQYMHSA-N	160.213	0.910	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1CCC[C@H]1O	395633	IIFIGGNBUOZGAB-RNFRBKRXSA-N	158.197	0.711	0	50	ACAA	in-vitro
CCSc1ncc(C(=O)O)c(N)n1	398893	TYAKXNHFMATCHA-UHFFFAOYSA-N	199.235	0.869	0	50	ACAA	in-vitro
CCN1CCC[C@@H](O)C1	404397	ZNPSUOAGONLMLK-SSDOTTSWSA-N	129.203	0.463	0	50	ACAA	in-vitro
O=CN[C@H](O)C(Cl)(Cl)Cl	1462727	ACZVWYLTJHGUCP-UWTATZPHSA-N	192.429	0.421	0	50	ACAA	in-man
O=Cc1c(O)cc(O)cc1O	1670802	BTQAJGSMXCDDAJ-UHFFFAOYSA-N	154.121	0.616	0	50	ACAA	
C[C@@H]1CCCC[C@]12NC(=O)NC2=O	3886018	ZWONRJVAXSOJSB-MUWHJKNJSA-N	182.223	0.775	0	50	ACAA	
Nc1nc(=O)[nH]cc1Cl	13542870	PNWOYKVCNDZOLS-UHFFFAOYSA-N	145.549	0.006	0	50	ACAA	
CCCn1cnnc1[C@H](C)N	15080797	RULVBFSANFIEMN-LURJTMIESA-N	154.217	0.708	0	50	ACAA	in-vitro
C[C@H](CC(=O)O)N1CCOCC1	19092912	BQIQQUWARIJQJA-SSDOTTSWSA-N	173.212	0.182	0	50	ACAA	in-vitro
c1cnc(NC2CCNCC2)nc1	19472455	HQPSCRCCYZGOIV-UHFFFAOYSA-N	178.239	0.641	0	50	ACAA	in-vitro
O=c1[nH]ncc2cnccc12	20984662	LVWFGUZOHQWWFU-UHFFFAOYSA-N	147.137	0.318	0	50	ACAA	in-vitro
Nc1ccc(Cl)nc1N	22116128	QEIRYIILFUVXAM-UHFFFAOYSA-N	143.577	0.899	0	50	ACAA	in-vitro
C[C@@H](O)CC(C)(C)N1CCOCC1	22341208	BRJISXXVNNQXOF-SECBINFHSA-N	187.283	0.868	0	50	ACAA	
CCN(CC)CC1(N)CC1	32445533	AFLJYQVZKSWYLC-UHFFFAOYSA-N	142.246	0.820	0	50	ACAA	
CN(C1CCCC1)S(C)(=O)=O	32497844	CSNDHHQTLHJEMV-UHFFFAOYSA-N	177.269	0.820	0	50	ACAA	
CC(=O)c1ncn[nH]1	34414300	GYKQWOBXJHLLAP-UHFFFAOYSA-N	111.104	0.007	0	50	ACAA	in-vitro
Cc1cncnc1N1CCC(O)CC1	40449744	ACHGXYCUJKVZOZ-UHFFFAOYSA-N	193.250	0.746	0	50	ACAA	
CC(C)c1ncn[nH]1	41057125	AJNQPSCMOSUVKK-UHFFFAOYSA-N	111.148	0.928	0	50	ACAA	
O=C(O)c1nccc2[nH]cnc12	45820819	MYYGVHLIIVDANU-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
CN(C)CC1(N)CC1	74934389	ROVFTSSCUXGEQX-UHFFFAOYSA-N	114.192	0.039	0	50	ACAA	in-vitro
C[C@]1(N)CCOC1	76569997	VSAPWIUQDZKEBG-YFKPBYRVSA-N	101.149	0.124	0	50	ACAA	in-vitro
C1CS[C@@H](c2nnn[nH]2)CS1	86981363	AOMCTPIAGCIGHE-SCSAIBSYSA-N	188.281	0.721	0	50	ACAA	
O=C1CNCCN1c1ccccn1	96068521	YAXQKAGUVNHYNL-UHFFFAOYSA-N	177.207	0.018	0	50	ACAA	
CCn1ccccc1=N	196661288	NRLXPVZIUXKQNM-UHFFFAOYSA-N	122.171	0.987	0	50	ACAA	
CN(C)[C@@H]1CC[C@H]2NCCO[C@H]2C1	238855283	RGHFJEXYVWRXCY-BBBLOLIVSA-N	184.283	0.458	0	50	ACAA	
O=C1CCN(C2CC2)C[C@H]1F	536952723	DUBMCQHYQWFQGM-SSDOTTSWSA-N	157.188	0.762	0	50	ACAA	
O=C(O)[C@]12CCO[C@@H]1CCOC2	536959492	JQOZAJDRJPOZKZ-SVRRBLITSA-N	172.180	0.267	0	50	ACAA	
CCC[C@H](C)C(=O)N1CCC(=O)N1	675070009	OILOUMGPBHGJBV-ZETCQYMHSA-N	184.239	0.686	0	50	ACAA	
C=CC(=O)N1CCCO[C@@H](CF)C1	888098438	KYUXWSYGVDNMLY-QMMMGPOBSA-N	187.214	0.759	0	50	ACAA	
CCC(CC)[C@H](N)[C@@]1(O)CCOC1	958528108	JRRXOXKPDHEZMQ-VHSXEESVSA-N	187.283	0.901	0	50	ACAA	
C1CC2(CCN1)OC[C@@H]1C[C@H]12	1772717909	HZOLGCJWZKLHTP-JGVFFNPUSA-N	153.225	0.775	0	50	ACAA	
C[C@H]1CCN=C(N[C@@H](C)CN(C)C)N1	1775996646	BLXRSBFFDYZVQL-IUCAKERBSA-N	198.314	0.264	0	50	ACAA	
CN1CCC[C@H]1C(=O)O	403075	CWLQUGTUXBXTLF-YFKPBYRVSA-N	129.159	0.165	0	50	ACAA	biogenic,in-man
N[C@H]1C=CC=C(C(=O)O)C1	968068	KFNRJXCQEJIBER-LURJTMIESA-N	139.154	0.285	0	50	ACAA	in-vivo,metabolite
OC1CSC1	1674462	YCGJWFCBFZPGJK-UHFFFAOYSA-N	90.147	0.094	0	50	ACAA	in-vitro
CCC1C(=O)CCC1=O	1845656	YDFBIBUYOUFJMR-UHFFFAOYSA-N	126.155	0.945	0	50	ACAA	in-vitro
CCOC(OCC)C(N)=S	4287560	MQSDGAKLSVITHP-UHFFFAOYSA-N	163.242	0.672	0	50	ACAA	in-vitro
N[C@H](C(=O)O)[C@@H]1C=CCCC1	4411148	PYQPZOZULLHXKK-RQJHMYQMSA-N	155.197	0.755	0	50	ACAA	
Cc1cccc(S(=O)(=O)O)n1	6088382	FUCMTRQGODEADU-UHFFFAOYSA-N	173.193	0.637	0	50	ACAA	
COCCN1CCC[C@H](CN)C1	19088922	RNIOWKZBHNSSMI-SECBINFHSA-N	172.272	0.304	0	50	ACAA	in-vitro
Cc1ccc(-c2nnn[nH]2)cc1N	19092404	IHCJPKKACAOHTO-UHFFFAOYSA-N	175.195	0.757	0	50	ACAA	in-vitro
O=C(O)[C@@H]1Oc2ccccc2NC1=O	32008631	WNFLNPVDIMTEKM-SSDOTTSWSA-N	193.158	0.471	0	50	ACAA	in-vitro
C[C@@H]1CNC[C@@H]1C	34161216	RDEHRKLSYJBKDV-OLQVQODUSA-N	99.177	0.862	0	50	ACAA	in-vitro
CC(=O)c1ccc(N)nc1	35570154	ZVXNDGKDTCTEBW-UHFFFAOYSA-N	136.154	0.866	0	50	ACAA	in-vitro
N[C@@H](CO)c1ccc(O)cc1	38124680	WKMNUYYJVXICFJ-QMMMGPOBSA-N	153.181	0.384	0	50	ACAA	
Nc1cc(F)cc2c1NC(=O)C2	71482936	DIFFVSPISVQLKF-UHFFFAOYSA-N	166.155	0.903	0	50	ACAA	in-vitro
O=C(O)c1cnnc(Cl)c1	71789995	GYRNORMCWYVKCT-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
C[C@@H]1CNCCOC1	74535958	DYHXKPISQYRSST-ZCFIWIBFSA-N	115.176	0.242	0	50	ACAA	in-vitro
OCc1cn2c(n1)CCCC2	114741467	JXGABCNWHINBSK-UHFFFAOYSA-N	152.197	0.712	0	50	ACAA	in-vitro
CC(C)(C)c1cc(=O)[nH]c2ncnn12	129030212	DNXRDXDIRVOUQX-UHFFFAOYSA-N	192.222	0.715	0	50	ACAA	
CN1CCC[C@]2(CO)CCNC[C@@H]12	238293091	UMISLVSTLDGOAD-NXEZZACHSA-N	184.283	0.053	0	50	ACAA	
COC(=O)C[C@H]1CNC[C@@H](C)C1	306587574	VAAAHZNZNFHBKO-YUMQZZPRSA-N	171.240	0.795	0	50	ACAA	
CC[C@@H](N)[C@@]1(O)CN2CCC1CC2	958527578	AFINDDQEYAFCOO-NXEZZACHSA-N	184.283	0.180	0	50	ACAA	
COC(=O)C[C@H]1CC(C)(C)CN1	1535641975	VMNPGGUKQLOZMX-ZETCQYMHSA-N	171.240	0.938	0	50	ACAA	
N[C@@H]1C[C@@H](CC(=O)O)C12CCC2	1857779992	QROHPVVHCDYBCV-NKWVEPMBSA-N	169.224	0.979	0	50	ACAA	
Nc1nc2ccccc2nc1N	39679	LUDZVVVPVCUUBP-UHFFFAOYSA-N	160.180	0.794	0	50	ACAA	in-vitro
Nc1ccc2c(c1)C(=O)NC2=O	52615	PXRKCOCTEMYUEG-UHFFFAOYSA-N	162.148	0.152	0	50	ACAA	in-vitro
N[C@H](Cc1ccccc1O)C(=O)O	392005	WRFPVMFCRNYQNR-SSDOTTSWSA-N	181.191	0.347	0	50	ACAA	endogenous,in-man
COC(=O)c1cnc(C)cn1	4268954	CRBOSZMVDHYLJE-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	
COc1ccccc1[C@H](O)CN	8699499	ILFKFOKAPPGUOP-MRVPVSSYSA-N	167.208	0.687	0	50	ACAA	in-vitro
Cn1nccc1C(=O)C1CCNCC1	13998973	BAUGHBDKKARYGT-UHFFFAOYSA-N	193.250	0.602	0	50	ACAA	
CC(C)(C)CNN	19803176	ADMTUGZFHLWYAU-UHFFFAOYSA-N	102.181	0.496	0	50	ACAA	in-vitro
Cc1nc(C)n(CCCO)n1	40457272	WUHGAVVAXIJTHI-UHFFFAOYSA-N	155.201	0.277	0	50	ACAA	
OCC1(F)CCOCC1	79016867	SCZDHDHAWKBYHY-UHFFFAOYSA-N	134.150	0.497	0	50	ACAA	
O=C1Cc2ccncc2CN1	95761021	VGOUMPFNOBORQC-UHFFFAOYSA-N	148.165	0.254	0	50	ACAA	in-vitro
C#C[C@H]1CCN(C)C1	144063857	IQJQQWRMLKQYIX-ZETCQYMHSA-N	109.172	0.571	0	50	ACAA	
CC[C@]1(C)N=C(S)NC1=O	169008723	WKFQXOGNHRXJIM-LURJTMIESA-N	158.226	0.571	0	50	ACAA	
N=S1(=O)CCC(O)CC1	218317484	SUMHVNZFIBGRFL-UHFFFAOYSA-N	149.215	0.188	0	50	ACAA	
C[C@H]1CCC[C@H]1CS(N)(=O)=O	226776144	MRZKQOMYSGLVIM-BQBZGAKWSA-N	177.269	0.711	0	50	ACAA	
C[C@H]1COB(O)c2cc(N)ccc21	238480074	UUGLTUNILSKVDS-LURJTMIESA-N	177.012	0.090	0	50	ACAA	
CN(C)S(=O)(=O)c1ccccc1	156867	BVSPJPNNLDIUFE-UHFFFAOYSA-N	185.248	0.937	0	50	ACAA	in-vitro
NC(=O)CCn1cnc2ccccc21	203341	UTOCMNYFMMLILL-UHFFFAOYSA-N	189.218	0.912	0	50	ACAA	in-vitro
O=c1[nH]cc(Cl)cc1O	388202	AJGLCXBDYCEVIE-UHFFFAOYSA-N	145.545	0.734	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CCC[C@@H]1O	395634	IIFIGGNBUOZGAB-BQBZGAKWSA-N	158.197	0.711	0	50	ACAA	in-vitro
NCCc1cccc(O)c1	406211	GHFGJTVYMNRGBY-UHFFFAOYSA-N	137.182	0.893	0	50	ACAA	endogenous,in-man
CCOC(=O)[C@H]1C[C@H]1C(=O)O	1767630	BRVQFDJETHFEQY-UHNVWZDZSA-N	158.153	0.270	0	50	ACAA	in-vitro
C[C@H](NC(=O)OC(C)(C)C)C(N)=O	2509847	GZKKSKKIABUUCX-YFKPBYRVSA-N	188.227	0.385	0	50	ACAA	in-vitro
C=CP(=O)(O)O	4352612	ZTWTYVWXUKTLCP-UHFFFAOYSA-N	108.033	0.308	0	50	ACAA	
O=C(O)C1Oc2ccccc2O1	4898443	ZGIAUZUZNFRBGN-UHFFFAOYSA-N	166.132	0.869	0	50	ACAA	in-vitro
COc1ccccc1-n1cnnn1	16248170	BEDVZJJLXFRNSD-UHFFFAOYSA-N	176.179	0.671	0	50	ACAA	
CCC(=O)NC(C)(C)C(=O)O	17537022	ZPTPTTUSDRCJFW-UHFFFAOYSA-N	159.185	0.376	0	50	ACAA	in-vitro
Nc1cccnc1OCCO	19870508	TWSIYWGFCIUFEO-UHFFFAOYSA-N	154.169	0.035	0	50	ACAA	
CCc1c(C)nn(CC(N)=O)c1C	34925288	INVLBEGEXJPFSN-UHFFFAOYSA-N	181.239	0.548	0	50	ACAA	
Cn1cnc2cc(C=O)cnc21	35270612	LHPXLICKZJFQEY-UHFFFAOYSA-N	161.164	0.781	0	50	ACAA	in-vitro
Oc1nc(Br)n[nH]1	38879333	XHRDIOPKANMTOK-UHFFFAOYSA-N	163.962	0.273	0	50	ACAA	in-vitro
CCOC(=O)c1ccno1	39087307	JOWMDIFULFYASV-UHFFFAOYSA-N	141.126	0.851	0	50	ACAA	
CCOC(=O)c1c(NC)n[nH]c1C	71773793	XLWYYDHSYWPBQF-UHFFFAOYSA-N	183.211	0.937	0	50	ACAA	
Cc1ccc(C(=N)N)c(N)c1	143283335	VRSYYINVFLNDJP-UHFFFAOYSA-N	149.197	0.861	0	50	ACAA	
COC(=O)[C@@H]1CNC(C)(C)C1	215514791	WKBLAIOICYIEIT-LURJTMIESA-N	157.213	0.548	0	50	ACAA	
CCOC(=O)[C@]12CNC[C@H]1CCOC2	238289692	VNTVELKFLVTHAY-SCZZXKLOSA-N	199.250	0.176	0	50	ACAA	
C[C@@H]1CN2C[C@@H](C)OB(O1)O[C@H](C)C2	245246112	IWKGJTDSJPLUCE-IWSPIJDZSA-N	199.059	0.516	0	50	ACAA	
CN(C)CC1C[C@H]2CNC[C@@H]2C1	601012347	AXKWYKWLTPFTMN-UWVGGRQHSA-N	168.284	0.794	0	50	ACAA	
COC[C@H](N)[C@]1(O)CCC[C@H](C)C1	958528334	NDIDMCCSSCFBGY-GUBZILKMSA-N	187.283	0.901	0	50	ACAA	
NC[C@H]1C[C@@H](O)C12CCC2	1775955618	LEUXTLUGJLFXNF-RNFRBKRXSA-N	141.214	0.496	0	50	ACAA	
C[C@H](N)COc1cccc(C(=O)O)n1	1857783005	IJLRLFHWFQHSFJ-LURJTMIESA-N	196.206	0.506	0	50	ACAA	
C[C@]12C[C@H](CN)[C@@H](CO1)C2	1857783325	CRLHYGZMXNNNEF-BWZBUEFSSA-N	141.214	0.760	0	50	ACAA	
O=C(NCO)c1ccccc1	236520	UOUBPDZUBVJZOQ-UHFFFAOYSA-N	151.165	0.366	0	50	ACAA	in-vitro
N[C@H](CO)C1CCCCC1	391868	VJJORIDDPKCJTI-MRVPVSSYSA-N	143.230	0.886	0	50	ACAA	in-vitro
N=C(N)NC1CCCCC1	1670235	AJGAPBXTFUSKNJ-UHFFFAOYSA-N	141.218	0.802	0	50	ACAA	in-vitro
CC(=O)CC1OCCO1	1845717	FXHIOQYSZLPDAR-UHFFFAOYSA-N	130.143	0.338	0	50	ACAA	
CCc1nc(N)nc(Cl)n1	2034739	FAAGODLDRBEJEG-UHFFFAOYSA-N	158.592	0.670	0	50	ACAA	in-vitro
FC1CCNCC1	2506773	QBLLOOKBLTTXHB-UHFFFAOYSA-N	103.140	0.708	0	50	ACAA	in-vitro
Nc1nnc(C2CCNCC2)s1	2533976	KESVFQUWHKHBOI-UHFFFAOYSA-N	184.268	0.587	0	50	ACAA	in-vitro
NO[C@@H](Cc1ccccc1)C(=O)O	2562295	BRKLOAHUJZWUQQ-QMMMGPOBSA-N	181.191	0.573	0	50	ACAA	in-vitro
CCCC[S@@](=O)C[C@@H](O)COC	4948607	BKVFYAIVIXMLFY-UFBFGSQYSA-N	194.296	0.543	0	50	ACAA	
CCCc1noc(CNC)n1	19089533	YKLQVPQLDNWCIB-UHFFFAOYSA-N	155.201	0.742	0	50	ACAA	in-vitro
CNCc1c(C)n[nH]c1C	19735517	FGGCEAQMRNSHCC-UHFFFAOYSA-N	139.202	0.746	0	50	ACAA	in-vitro
CS(=O)(=O)Oc1cccnc1	33835678	ORTHFUMGNOQMKO-UHFFFAOYSA-N	173.193	0.420	0	50	ACAA	
F[C@H]1CCN(C2CNC2)C1	95743379	YFIAGLYBZPKKMO-LURJTMIESA-N	144.193	0.002	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@H]2C=C[C@H]1NC2	100160373	MTVFVWNOZKFGNF-FSDSQADBSA-N	153.181	0.235	0	50	ACAA	
C=CC(=O)NCCCCO	113222264	YBWQZBVPWXXJKQ-UHFFFAOYSA-N	143.186	0.061	0	50	ACAA	
CCOC(=O)c1cnn(C2CC2)c1N	116093260	IPFJFHZEMPRTSK-UHFFFAOYSA-N	195.222	0.977	0	50	ACAA	in-vitro
CC(C)NC(=O)[C@@H](CN)C(F)(F)F	685946011	BMRJUPDRSQLCDA-RXMQYKEDSA-N	198.188	0.648	0	50	ACAA	
C=CC(=O)N[C@]12C[C@H]1COC2(C)C	863947060	RLRRYGYVGHCZSZ-OIBJUYFYSA-N	181.235	0.856	0	50	ACAA	
Cn1cncc1[C@@H](N)C(C)(C)O	958528711	SGCRXXAGTRIZTO-SSDOTTSWSA-N	169.228	0.191	0	50	ACAA	
N[C@H]1C[C@H]2COC[C@@H](C1)C2	1857783461	QNZCFMWVLJMIAE-RNLVFQAGSA-N	141.214	0.760	0	50	ACAA	
Nc1cncc(Cl)n1	1101988	JTPXVCKCLBROOJ-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vivo
OC1CCC1	2242635	KTHXBEHDVMTNOH-UHFFFAOYSA-N	72.107	0.531	0	50	ACAA	
Oc1cccc(-c2nn[nH]n2)c1	2548537	IZORRBUQWFSCII-UHFFFAOYSA-N	162.152	0.572	0	50	ACAA	in-vitro
CCc1cc[nH]n1	3593983	CBNLNXLAIMQSTR-UHFFFAOYSA-N	96.133	0.972	0	50	ACAA	in-vitro
Nc1cc(S(N)(=O)=O)ccc1F	11801010	VNVFOYIKSYHSDJ-UHFFFAOYSA-N	190.199	0.055	0	50	ACAA	in-vitro
Nc1ncnc(N2CCCC2)n1	19092383	ONXNQJXJUWNGGS-UHFFFAOYSA-N	165.200	0.054	0	50	ACAA	in-vitro
O=C1CC[C@@H]2CNC[C@H]12	26897726	VTJCOTZQTGPOSP-RITPCOANSA-N	125.171	0.185	0	50	ACAA	in-vitro
CC(C)(O)C(F)(F)C(=O)O	34448486	NVFCMUVYZLXDKX-UHFFFAOYSA-N	154.112	0.477	0	50	ACAA	in-vitro
COc1ccc(CO)nc1OC	35270395	FASQBELOVBMULV-UHFFFAOYSA-N	169.180	0.591	0	50	ACAA	in-vitro
CNC(=O)c1cc(O)cc(F)c1	95712163	YBZNJVVANADWAV-UHFFFAOYSA-N	169.155	0.891	0	50	ACAA	
N=C(N)[C@@H]1C[C@H]2CC[C@H]1O2	112144386	NRXHPDIKEGUUDH-HSUXUTPPSA-N	140.186	0.490	0	50	ACAA	
C[C@H]1CC(C)(C)OBO1	170162732	ARSUQHZDPBOKDP-YFKPBYRVSA-N	127.980	0.857	0	50	ACAA	
CN1C[C@@H]2CNCC[C@H]2C1	238808794	BKVNPJOJIGXEPB-YUMQZZPRSA-N	140.230	0.158	0	50	ACAA	
CCOC(=O)c1ncn(C)c1C=O	259825108	NLJAQAXDARSIOY-UHFFFAOYSA-N	182.179	0.409	0	50	ACAA	
CCNNc1ccc(C(N)=O)cn1	536952514	FJLCMQJTPQTRTJ-UHFFFAOYSA-N	180.211	0.117	0	50	ACAA	
CCN(CC)C(=O)C1CCNCC1	1664921	HLKAXMBNTHBWKS-UHFFFAOYSA-N	184.283	0.854	0	50	ACAA	in-vitro
O=C1N[C@@H]2CCC[C@@H]3[C@H]1[C@@H]32	1711569	RRYIVCBIOGTZAH-VZFHVOOUSA-N	137.182	0.531	0	50	ACAA	
CCCN1C(=O)C=CC1=O	1751808	DABFKTHTXOELJF-UHFFFAOYSA-N	139.154	0.321	0	50	ACAA	
COC(CCCN)OC	2556339	TYVAXMOICMBSMT-UHFFFAOYSA-N	133.191	0.344	0	50	ACAA	in-vitro
Nc1cccc(-c2nn[nH]n2)c1	4919395	FLGISLVJQPPAMV-UHFFFAOYSA-N	161.168	0.449	0	50	ACAA	in-vitro
Cc1nc2oc(C)nc2c(=O)[nH]1	19091424	AXSUVXXGOZEMQW-UHFFFAOYSA-N	165.152	0.528	0	50	ACAA	in-vitro
CCNCc1ccnc(C)n1	22861583	FOMWIYXVMIKJAU-UHFFFAOYSA-N	151.213	0.895	0	50	ACAA	
CCOC(=O)CC(=O)c1ccncn1	67172957	IGRUUQSUGJLZCM-UHFFFAOYSA-N	194.190	0.613	0	50	ACAA	in-vitro
Nc1cnn(C2CC2)c1	71791860	KMSWFVSXBMWVIT-UHFFFAOYSA-N	123.159	0.800	0	50	ACAA	in-vitro
C[C@H](N)Cc1ccnn1C	72339739	WSEPNFHKQUELMV-LURJTMIESA-N	139.202	0.310	0	50	ACAA	in-vitro
COC(=O)c1ccc(CNN)cc1	115017588	NYFKLTVMDCXGJZ-UHFFFAOYSA-N	180.207	0.437	0	50	ACAA	
N#C[C@]12CNC[C@@H]1C2	143414939	ZMMHJHWUKIEUJA-NTSWFWBYSA-N	108.144	0.119	0	50	ACAA	
C1CO[C@H](c2noc(C3CC3)n2)CN1	157023896	FAEMYGLKMXUYSG-ZETCQYMHSA-N	195.222	0.608	0	50	ACAA	
CCOC(=O)[C@H]1CCCN(C#N)C1	168160387	BLJLVPLYYKCDKW-QMMMGPOBSA-N	182.223	0.743	0	50	ACAA	
Cn1c(=O)n(C)c2c(CO)cccc21	213602872	JLGYSJRTKZIYGJ-UHFFFAOYSA-N	192.218	0.369	0	50	ACAA	
CN1C(=O)[C@H]2[C@H]3CC[C@@](C)(O3)[C@@H]2C1=O	216259622	PUSDAQCRYSQTSB-NBBQQVJHSA-N	195.218	0.169	0	50	ACAA	
CC1(N2CCC(O)CC2)CCNCC1	238238488	SLWPGFFXCYFPMF-UHFFFAOYSA-N	198.310	0.585	0	50	ACAA	
O=C1[C@@H]2[C@H]3C(=O)[C@@H]4[C@H]5C[C@H]([C@H]2[C@@H]35)[C@H]14	238856663	WTUFOKOJVXNYTJ-JLOFKGRESA-N	174.199	0.512	0	50	ACAA	in-vitro
O[C@H]1C[C@H]2C[C@H]1[C@H]1C[C@H](O)C[C@@H]12	253615866	CHKGQWQNECUXJI-AIGBEWNKSA-N	168.236	0.774	0	50	ACAA	
C[C@@H]1CCN=C(NC2CSC2)N1	1776004835	YVIASUYXRIVLLP-ZCFIWIBFSA-N	185.296	0.429	0	50	ACAA	
C[C@]1(c2ccco2)NC(=O)NC1=O	100046	CLYDEKUAEQOFIL-MRVPVSSYSA-N	180.163	0.334	0	50	ACAA	in-vitro
CC[C@@H](O)CC(=O)OC	391096	XHFXKKFVUDJSPJ-RXMQYKEDSA-N	132.159	0.320	0	50	ACAA	
O=C(O)c1ccncc1F	1595320	POLXLLIQWDBJMD-UHFFFAOYSA-N	141.101	0.919	0	50	ACAA	in-vitro
COc1ccc2[nH]c(=O)oc(=O)c2c1	1635484	JFAFNQOODJCVGT-UHFFFAOYSA-N	193.158	0.490	0	50	ACAA	
O=C(O)C(=O)c1ccoc1	2026911	ICMJIOARABGYHC-UHFFFAOYSA-N	140.094	0.547	0	50	ACAA	
NCCc1ccc2c(n1)NCCC2	2527503	DWOAHJYIJRYPTG-UHFFFAOYSA-N	177.251	0.941	0	50	ACAA	
CCC[C@@H](N)CC(=O)O	2584600	YIJFIIXHVSHQEN-RXMQYKEDSA-N	131.175	0.589	0	50	ACAA	in-man
CN1CCCCC[C@H]1C(=O)O	3163302	ZIXXDILCCSWEGB-ZETCQYMHSA-N	157.213	0.945	0	50	ACAA	in-vitro
NCC(=O)Nc1ccc(F)c(F)c1	3295214	VKEOZYCTTXSZOP-UHFFFAOYSA-N	186.161	0.862	0	50	ACAA	in-vitro
c1cc(-c2nc[nH]n2)ccn1	3634375	OYJDWYWNACFAQB-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	
O=C1CC2(CCCC2)C(=O)N1	4205051	BGTYXSMQJAWTJV-UHFFFAOYSA-N	153.181	0.593	0	50	ACAA	in-vitro
C[C@H](N)c1nnc2ccccn12	4218761	FQWYAIRHWCMQNP-LURJTMIESA-N	162.196	0.749	0	50	ACAA	in-vitro
CC/C=C\CO	5224689	BTSIZIIPFNVMHF-ARJAWSKDSA-N	86.134	0.945	0	50	ACAA	endogenous,in-man
O=Cc1ccns1	6119181	TVFJIXAFZXREJQ-UHFFFAOYSA-N	113.141	0.956	0	50	ACAA	in-vitro
O=C(O)C1CCN(C(=O)C2CC2)CC1	7787168	CGVFHSAITNHPHR-UHFFFAOYSA-N	197.234	0.720	0	50	ACAA	in-vitro
Nc1cccc(CS(N)(=O)=O)c1	11920602	STKNXTNVBKLVRQ-UHFFFAOYSA-N	186.236	0.057	0	50	ACAA	
Cc1ncc(CO)cn1	15022138	HOBMGFDJYBEWLS-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	in-vitro
Cc1cnn(Cc2cnn(C)c2)c1N	20578551	YKWFKVBDKQHKOO-UHFFFAOYSA-N	191.238	0.556	0	50	ACAA	
Cc1cc(=O)c(N)c(C)[nH]1	32176513	AGMYJMJWQBOGLE-UHFFFAOYSA-N	138.170	0.574	0	50	ACAA	
Nc1nc2ccc(Cl)nc2c(=O)[nH]1	35269780	QDLDKZFCEXVVSU-UHFFFAOYSA-N	196.597	0.554	0	50	ACAA	in-vitro
CC(C)CNCCN	38609703	RJCXIVJEQLXULD-UHFFFAOYSA-N	116.208	0.191	0	50	ACAA	
CC(=O)c1nc(C)c[nH]1	49584974	XSLIWFPYEWEYLL-UHFFFAOYSA-N	124.143	0.921	0	50	ACAA	in-vitro
CCC1(N)CC1	54404914	RTHXBEOKSSCNNT-UHFFFAOYSA-N	85.150	0.888	0	50	ACAA	in-vitro
COC(=O)c1cc(C)[nH]c(=O)c1	71250419	UAWGJLZPZYXSBO-UHFFFAOYSA-N	167.164	0.470	0	50	ACAA	in-vitro
O=S(=O)(O)CC[C@H]1CCCCN1	71773155	TUPOIQMPAFCPDO-SSDOTTSWSA-N	193.268	0.406	0	50	ACAA	
Cc1ccn2nc[nH]c(=O)c12	72194222	AEDCOWYMDRVJLG-UHFFFAOYSA-N	149.153	0.331	0	50	ACAA	in-vitro
O=C1N[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	112997200	WBZQHVKGKQXWMW-YTLHQDLWSA-N	135.166	0.307	0	50	ACAA	in-vitro
O=C1C[C@@H]2[C@@H]3O[C@@H]3C[C@H]2O1	221893691	MUIDESAARNCREM-OHKRPGQBSA-N	140.138	0.089	0	50	ACAA	
C[C@@H](CO)N[C@H]1C[C@H](C)O[C@H](C)C1	238856208	VKCKFUNRTDLFLI-QEYWKRMJSA-N	187.283	0.913	0	50	ACAA	
CC(C)[C@H](N)C1(O)CCN(C)CC1	958528011	LZATXKGEJLTEMP-VIFPVBQESA-N	186.299	0.426	0	50	ACAA	
C=CC(=O)NCCCc1ncn(C)n1	1356521101	PGCYTMAPWNXSMM-UHFFFAOYSA-N	194.238	0.050	0	50	ACAA	
Cc1nc(C)n([C@H](C)CC(=O)O)n1	818925	MCTPUSHEGYKPKV-RXMQYKEDSA-N	183.211	0.931	0	50	ACAA	
CCCOC[C@H](C)O	2039439	FENFUOGYJVOCRY-LURJTMIESA-N	118.176	0.794	0	50	ACAA	
CCOC(=O)C(=O)C(F)(F)F	2159467	KJHQVUNUOIEYSV-UHFFFAOYSA-N	170.086	0.681	0	50	ACAA	in-vitro
Cc1cc2[nH]c(C)cc(=O)n2n1	2558019	UCUMKKHYHUXXSD-UHFFFAOYSA-N	163.180	0.639	0	50	ACAA	
Cc1nc(Cl)n(C)n1	6072135	VASAIVDULFBVCG-UHFFFAOYSA-N	131.566	0.777	0	50	ACAA	in-vitro
Cc1nnsc1CN	12399021	UOKUAYFZVFKNIE-UHFFFAOYSA-N	129.188	0.305	0	50	ACAA	in-vitro
Nc1ncnc(N2CCCCC2)n1	14291092	GFKADPKWCIVAPO-UHFFFAOYSA-N	179.227	0.444	0	50	ACAA	in-vitro
Cc1cc(C)nc(CN)n1	15635402	JBZOSEGGQJXUQN-UHFFFAOYSA-N	137.186	0.552	0	50	ACAA	in-vitro
OCCNCc1nccs1	19088242	YCSRGRSELGVIMG-UHFFFAOYSA-N	158.226	0.225	0	50	ACAA	in-vitro
N=C(N)SCCC(=O)O	19818588	ICCLGNPZARKJKF-UHFFFAOYSA-N	148.187	0.088	0	50	ACAA	
CCOC(=O)c1cn2ccncc2n1	26260836	SWABYVXORFBBAT-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
COc1ccc2c(=O)[nH]c(=O)[nH]c2c1	26894362	BTEAXSZDTYHOGC-UHFFFAOYSA-N	192.174	0.225	0	50	ACAA	in-vitro
OC[C@H]1CC[C@H](CO)C1	32214042	AYVGBNGTBQLJBG-BQBZGAKWSA-N	130.187	0.387	0	50	ACAA	
NCc1ccc(O)cn1	66322804	LOSPQOIONHJXIF-UHFFFAOYSA-N	124.143	0.246	0	50	ACAA	in-vitro
COC(=O)C(=O)OC(C)(C)C	82038464	YHPUKWSIJCYFLM-UHFFFAOYSA-N	160.169	0.501	0	50	ACAA	in-vitro
N[C@@H]1C[C@H]2C[C@H]1C[C@@H]2O	100134666	VUTVKXUAPAJONV-WNJXEPBRSA-N	127.187	0.105	0	50	ACAA	in-vitro
NC(=O)[C@@H]1NCCOc2ccccc21	142323471	NMTFYGKGHFARFD-SECBINFHSA-N	192.218	0.195	0	50	ACAA	
COc1nccc(C(=N)O)c1N	328578258	FRTCRTYYGCKBPJ-UHFFFAOYSA-N	167.168	0.556	0	50	ACAA	
O=C(O)[C@]12OCCC[C@@H]1C2(F)F	407985946	UDPRWNCDCYXBRH-UJURSFKZSA-N	178.134	0.885	0	50	ACAA	
CCOCn1cnc(N)c1	685951158	NGYFBNVWCNWGAR-UHFFFAOYSA-N	141.174	0.459	0	50	ACAA	
N[C@H](C1CCCCC1)C1(O)CNC1	958527484	AHHXMOVYUBEWJF-SECBINFHSA-N	184.283	0.228	0	50	ACAA	
Nc1cc(O)c(N)cc1O	156887	RLXBOUUYEFOFSW-UHFFFAOYSA-N	140.142	0.262	0	50	ACAA	
N[C@H](CC(=O)O)Cc1ccc(O)cc1	2386832	VUNPIAMEJXBAFP-QMMMGPOBSA-N	195.218	0.737	0	50	ACAA	in-vitro
OC[C@H]1CCCCO1	3860774	ROTONRWJLXYJBD-ZCFIWIBFSA-N	116.160	0.548	0	50	ACAA	biogenic,in-vitro
NC[C@@H](O)c1ccc2c(c1)OCCO2	4601727	PNXFUGHWZSOHMC-MRVPVSSYSA-N	195.218	0.450	0	50	ACAA	in-vitro
COC(=O)/C=C/C=C(\C)C(=O)OC	4825540	RORKCJRKDMOOIQ-YDFGWWAZSA-N	184.191	0.835	0	50	ACAA	
CN1CCC(N2CCOCC2)CC1	4996396	SKAGMIKIHFHLJW-UHFFFAOYSA-N	184.283	0.413	0	50	ACAA	
OCc1noc(C2CCC2)n1	19090808	XGAMUGSDYPGXST-UHFFFAOYSA-N	154.169	0.829	0	50	ACAA	in-vitro
COC(=O)[C@H](C)CN1CCOCC1	19864785	KGDDIHUWJWGQDG-MRVPVSSYSA-N	187.239	0.128	0	50	ACAA	in-vitro
CC12CCC(=O)N1C(=O)CC2	27557847	IBWDSUKDEJTYKX-UHFFFAOYSA-N	153.181	0.688	0	50	ACAA	
CCC(=N)NCCC[C@H](N)C(=O)O	40380536	ZYIBCZWVLDODOL-LURJTMIESA-N	187.243	0.155	0	50	ACAA	in-vivo
CC[C@@H]1NC(=O)[C@H]1CC	45069890	YNQMKEWSLSOMHK-WDSKDSINSA-N	127.187	0.921	0	50	ACAA	
O[C@]1(C(F)(F)F)CCOC1	60280092	NVLSAHOBEPICNX-SCSAIBSYSA-N	156.103	0.700	0	50	ACAA	in-vitro
O=C(O)c1ccc2c(c1)CNC2=O	66346274	OLKKGIPWCIURHH-UHFFFAOYSA-N	177.159	0.628	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1O	71372438	HAJMFBQNIMHGFE-UHFFFAOYSA-N	126.159	0.743	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC=CC[C@@H]1N	71495153	PIPIDLZHXZUHIZ-BQBZGAKWSA-N	155.197	0.453	0	50	ACAA	
C[C@H]1C[C@@H](C(=O)O)CCN1	82409500	OSHLFUFMLXAGMN-WDSKDSINSA-N	143.186	0.459	0	50	ACAA	
NC(=O)[C@@]12CCC[C@]1(C(=O)O)C2	139936075	VTIYLPOQQIDHJE-JGVFFNPUSA-N	169.180	0.117	0	50	ACAA	
O=C(N1C[C@@H]2C[C@H]1CN2)C(F)(F)F	144341481	FNUBFNSQYLWHSO-WHFBIAKZSA-N	194.156	0.121	0	50	ACAA	
N[C@H]1C[C@H](N2CCCC2)C1	167799273	SDCMTTFEMUUERF-OCAPTIKFSA-N	140.230	0.572	0	50	ACAA	
CCCNC(=O)NCC1(N)CCC1	233044813	GCSOUHRTDYHPHY-UHFFFAOYSA-N	185.271	0.577	0	50	ACAA	
OCc1cc2cncnc2[nH]1	238682297	MGFKDCGUSDBNKG-UHFFFAOYSA-N	149.153	0.450	0	50	ACAA	
CCOC(=O)[C@@H]1C[C@@H](O)CCO1	238796284	QTTRVQVEPJZWQD-BQBZGAKWSA-N	174.196	0.089	0	50	ACAA	in-vitro
CC1(C)C(=O)N[C@H]1C1CCNCC1	238853218	IQXRNASVXFIYNK-QMMMGPOBSA-N	182.267	0.511	0	50	ACAA	
O=C1[C@H]2C[C@@H]3CO[C@@H]1[C@H]3C2	238855169	QRFFKYMDZIKTTG-SKHQTKALSA-N	138.166	0.610	0	50	ACAA	
N[C@H](C(=O)O)C1C[C@@H]2C[C@H]2C1	575593357	CGZXFSSOWGGUPN-VPLCAKHXSA-N	155.197	0.444	0	50	ACAA	
O[C@H]1CNCC2(CCOCC2)C1	585139426	BLBJVWNGYKXKPE-MRVPVSSYSA-N	171.240	0.137	0	50	ACAA	
O=C(O)c1ncc([C@@H]2CCNC2)cn1	675069024	AKTTYDLEWCQRRQ-ZCFIWIBFSA-N	193.206	0.252	0	50	ACAA	
CC(C)(C)[C@H](N)[C@@]1(O)CCOC1	958528147	KAGDKKGXTBAZMX-IONNQARKSA-N	173.256	0.511	0	50	ACAA	
CC[C@@]1(C)CC(=O)NC1=O	1530805	HAPOVYFOVVWLRS-ZETCQYMHSA-N	141.170	0.449	0	50	ACAA	fda
O=C1C=C[C@]2(CC[C@]23C=CC(=O)O3)O1	1609644	JLUQTCXCAFSSLD-NXEZZACHSA-N	192.170	0.484	0	50	ACAA	in-vitro
OCCOCC(F)(F)F	1627347	HRBLSBRWIWIOGW-UHFFFAOYSA-N	144.092	0.558	0	50	ACAA	in-vitro
NC(=O)Nc1cccc(C(=O)O)c1	1648998	RWDCBLOFRYIIOL-UHFFFAOYSA-N	180.163	0.875	0	50	ACAA	in-vitro
CCc1n[nH]c(=S)n1N	1655511	NHJQUZUFQOQBNE-UHFFFAOYSA-N	144.203	0.217	0	50	ACAA	in-vitro
CCCCN(CCO)CCO	1690079	GVNHOISKXMSMPX-UHFFFAOYSA-N	161.245	0.073	0	50	ACAA	
CSCC(C)=O	2560605	UKFADLGENFFWHR-UHFFFAOYSA-N	104.174	0.938	0	50	ACAA	endogenous,in-man
c1n[nH]c2c1CNCC2	4243542	VGMJQHONPAXABH-UHFFFAOYSA-N	123.159	0.055	0	50	ACAA	in-vitro
NC(=O)c1cccc2c1OCCO2	4271866	OIYLTYTXMKZKCR-UHFFFAOYSA-N	179.175	0.557	0	50	ACAA	in-vitro
Oc1cc[nH]n1	4772132	XBYRMPXUBGMOJC-UHFFFAOYSA-N	84.078	0.115	0	50	ACAA	in-vitro
NNC(=S)c1ccccc1	5515718	PNALOBAQBMAHBZ-UHFFFAOYSA-N	152.222	0.825	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCCNC1	5607467	BCDBHIAXYFPJCT-ZCFIWIBFSA-N	143.186	0.159	0	50	ACAA	in-vitro
CC(=O)c1cc(C(=O)O)c(=O)[nH]c1C	13639017	HOSMSJUGKUGGDS-UHFFFAOYSA-N	195.174	0.584	0	50	ACAA	
CN1CCN([C@@H]2CCC[C@@H]2O)CC1	22936001	QKAMIGVRCHNECO-ZJUUUORDSA-N	184.283	0.147	0	50	ACAA	in-vitro
CC(=O)NCCOc1cccnc1	40545888	UXVJUWQNQOARLL-UHFFFAOYSA-N	180.207	0.597	0	50	ACAA	
COc1ccnc2[nH]ncc12	45787017	LUZLSGCBTXRFGB-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	
N[C@H](CC1CCOCC1)C(=O)O	52172990	JSHHRIISICNOLM-SSDOTTSWSA-N	173.212	0.215	0	50	ACAA	in-vitro
Cc1nc(N)nc2c1C(=O)CCC2	72406677	FXKCYGQGERNHPD-UHFFFAOYSA-N	177.207	0.886	0	50	ACAA	
C[C@@H](O)CCOC(=O)C[C@@H](C)O	95641928	AOWPVIWVMWUSBD-RNFRBKRXSA-N	176.212	0.071	0	50	ACAA	
C[C@H](O)[C]1[CH][CH][CH][CH]1	100090903	SPPDOJSGRIBDDI-LURJTMIESA-N	109.148	0.772	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2N	104548893	MVDURHAWUZLLLY-PRJMDXOYSA-N	198.266	0.953	0	50	ACAA	
OC[C@@H](O)c1ccc2c(c1)CCO2	132836531	HDMZWSKGGBFGDG-SECBINFHSA-N	180.203	0.647	0	50	ACAA	
C[C@H]1C(=O)C[C@H]2CC[C@H]1N2	223138276	QGZPOIOGWQCRBQ-FSDSQADBSA-N	139.198	0.716	0	50	ACAA	in-vitro
C=CC(=O)NCc1ccno1	231883917	KXOWODNYUXEUCR-UHFFFAOYSA-N	152.153	0.477	0	50	ACAA	
C[C@]1(CNC(=O)C2CC2)CCNC1	238453727	MYNAVSGBYRXONC-JTQLQIEISA-N	182.267	0.512	0	50	ACAA	
CC(C)(C[C@@H]1CCCNC1)C(N)=O	238851105	FBUQVCCRZBSYAJ-QMMMGPOBSA-N	184.283	0.888	0	50	ACAA	
CN[C@@H]1C[C@@H]2CCNC[C@@H]2C1	1800410555	VEVJQTUQLBPODM-XHNCKOQMSA-N	154.257	0.594	0	50	ACAA	
CSCC[C@H](NC(C)=O)C(=O)O	1529501	XUYPXLNMDZIRQH-LURJTMIESA-N	191.252	0.329	0	50	ACAA	endogenous,in-man
COCCNC(=O)Cc1ccccc1	2497075	GAIMHZBLTGWUPF-UHFFFAOYSA-N	193.246	0.992	0	50	ACAA	
CN(C)C[C@@H]1CCNC1	15019559	DDROADVTQNAKPF-SSDOTTSWSA-N	128.219	0.158	0	50	ACAA	in-vitro
NCCn1ncc2ccccc2c1=O	19093021	SRXNPHFNGMIZQU-UHFFFAOYSA-N	189.218	0.355	0	50	ACAA	in-vitro
CNc1ccncn1	25494514	VERCQLOBLOLFMW-UHFFFAOYSA-N	109.132	0.518	0	50	ACAA	
Cc1cnnc(C(=O)O)c1	82410716	AZJKROFAZZLKRH-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
CCOC(=O)C(=O)CC(C)=O	100006786	OYQVQWIASIXXRT-UHFFFAOYSA-N	158.153	0.098	0	50	ACAA	
CC(C)(C)OC(=O)NC1[C@H]2CNC[C@H]12	100008113	QIYOMZXJQAKHEK-BQBZGAKWSA-N	198.266	0.729	0	50	ACAA	
C1CO[C@@H](c2noc(C3CC3)n2)CN1	157024048	FAEMYGLKMXUYSG-SSDOTTSWSA-N	195.222	0.608	0	50	ACAA	
CCn1nccc1[C@@H]1C[C@H]1N	164928047	LZXPKHQPUUDFPH-RNFRBKRXSA-N	151.213	0.718	0	50	ACAA	
NCc1cn(C2CCC2)nn1	211886374	YSSUITIGNQEFTG-UHFFFAOYSA-N	152.201	0.462	0	50	ACAA	
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C12CC2	239309345	HJXSRFATLWUXRN-XUTVFYLZSA-N	189.214	0.471	0	50	ACAA	
N[C@@H]1CC[C@H]2CC[C@H]1O2	250665518	RRMNYNOYRVQRBY-RRKCRQDMSA-N	127.187	0.655	0	50	ACAA	
CCc1cc(CNC(=O)C2CC2)n[nH]1	732794433	QPAQMDIIZAOZOG-UHFFFAOYSA-N	193.250	0.998	0	50	ACAA	
CC(C)(C)[C@@H](N)[C@@]1(O)CCCOC1	958528031	MQJMQPMZCZJKSW-PSASIEDQSA-N	187.283	0.901	0	50	ACAA	
COC[C@H](N)[C@]1(O)CCCSC1	958528844	WONWWOISANXMJU-YUMQZZPRSA-N	191.296	0.218	0	50	ACAA	
C[C@@H](CN)[C@H](F)C(=O)O	1772718232	ZDIYIUYHQGBXKC-IMJSIDKUSA-N	135.138	0.004	0	50	ACAA	
Nc1nc(-c2ccccc2)cn1N	240649	PDRGDRQVKOPWFY-UHFFFAOYSA-N	174.207	0.846	0	50	ACAA	in-vitro
CC(=O)C[C@H](C)C(=O)O	2036626	UZTJTTKEYGHTNM-BYPYZUCNSA-N	130.143	0.686	0	50	ACAA	in-vitro
CCOC(=O)N[C@@H](CC)CO	2159801	NWXGDPDBQOTZRZ-LURJTMIESA-N	161.201	0.503	0	50	ACAA	in-vitro
NC(=O)Cc1c[nH]c2cccc(O)c12	2464568	QEJSRHCBTUVTTE-UHFFFAOYSA-N	190.202	0.901	0	50	ACAA	biogenic
Cc1cc2c(c(=O)o1)[C@H](O)CO2	3883224	KLEPYAZHRXGNBY-RXMQYKEDSA-N	168.148	0.374	0	50	ACAA	in-vitro
CCCCc1c(O)nc(N)[nH]c1=O	12653901	KMZFXJNMMAZMIV-UHFFFAOYSA-N	183.211	0.400	0	50	ACAA	
CN1CCN(C2(CN)CCCC2)CC1	23094085	KUTJXIZFVLYHEV-UHFFFAOYSA-N	197.326	0.505	0	50	ACAA	in-vitro
FC1CCN(C2CNC2)CC1	38234056	IAXLDDRNDNFPGH-UHFFFAOYSA-N	158.220	0.392	0	50	ACAA	
CSc1ncc(C(C)=O)c(N)n1	38338723	GVXVSVNJQPKFPZ-UHFFFAOYSA-N	183.236	0.983	0	50	ACAA	in-vitro
O=C(O)c1ccccc1-n1nccn1	76914422	UTENUPFWBIFKPW-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
COc1cc[nH]n1	80020338	ZGSNZVRXASCXRP-UHFFFAOYSA-N	98.105	0.418	0	50	ACAA	
CCOC(=O)[C@@H]1[C@@H]2CCC(=O)[C@H]21	100469289	WTXWGJHLNCVWJH-MHSYXAOVSA-N	168.192	0.775	0	50	ACAA	
Cc1cnoc1CO	143584118	PHIUTIQMBNSEBN-UHFFFAOYSA-N	113.116	0.475	0	50	ACAA	
CC[C@H]1CCOCCN1	147356938	OAFOVZKEWWYTPT-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	
O=C(O)C[C@@H]1CC2(CCNCC2)CO1	721846096	JVCOPLKEOYWGCB-MRVPVSSYSA-N	199.250	0.620	0	50	ACAA	
N[C@@H](C1CC1)C1(O)CCC1	958528718	SKPIELASZCPLLD-ZETCQYMHSA-N	141.214	0.639	0	50	ACAA	
CNC(=O)c1cc2cccnn2n1	2325815870	YZQWVVSFUHCDNY-UHFFFAOYSA-N	176.179	0.089	0	50	ACAA	
COc1ccc(C(=O)O)cc1N	157182	FDGAEAYZQQCBRN-UHFFFAOYSA-N	167.164	0.976	0	50	ACAA	
N=C(N)c1cccnc1	165409	FVGUUJNEJJPLCS-UHFFFAOYSA-N	121.143	0.366	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H](C(=O)O)C1	1682198	FVUHGTQDOMGZOT-WDSKDSINSA-N	172.180	0.660	0	50	ACAA	
C=CC(=O)OC[C@@H]1CO1	2041109	RPQRDASANLAFCM-YFKPBYRVSA-N	128.127	0.114	0	50	ACAA	in-vitro
NC[C@H]1CCCO1	3861037	YNOGYQAEJGADFJ-RXMQYKEDSA-N	101.149	0.124	0	50	ACAA	in-vitro
C[C@H]1C=CC[C@@H](C(=O)O)[C@H]1C(=O)O	6130017	ZPRXNOLDOXHXIQ-XVMARJQXSA-N	184.191	0.984	0	50	ACAA	
Nc1ccc2c(c1)NCCNC2	12650552	PARDOACEHOFKBI-UHFFFAOYSA-N	163.224	0.784	0	50	ACAA	in-vitro
COC(=O)C1=C(C)C(=O)OC1	13463077	APWXGQJNUSKIKE-UHFFFAOYSA-N	156.137	0.033	0	50	ACAA	
O=C(O)CCCc1cn[nH]c1	19088207	JERYBZWKMTUGOW-UHFFFAOYSA-N	154.169	0.817	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N[C@]12CNC[C@H]1C2	39091200	IJHTZGBRXSYOMG-GMSGAONNSA-N	198.266	0.873	0	50	ACAA	in-vitro
C[C@@H](O)c1c[nH]cn1	39210064	IQHUZSDQPYHSAS-SCSAIBSYSA-N	112.132	0.463	0	50	ACAA	in-vitro
CN(C)B(Br)N(C)C	170157250	UBDPZBLACZIAPS-UHFFFAOYSA-N	178.870	0.489	0	50	ACAA	
CC1(C)CN(O)C1=O	196746767	IKUTUIZBSNPJRZ-UHFFFAOYSA-N	115.132	0.244	0	50	ACAA	
COC(=O)c1nn(C)c(C)c1C=O	238855255	QZVACNJDWHVVLR-UHFFFAOYSA-N	182.179	0.328	0	50	ACAA	in-vitro
C[C@@H]1Cn2nc(C(=O)O)cc2CN1	306574488	IKDDCRCFFDTSHJ-RXMQYKEDSA-N	181.195	0.073	0	50	ACAA	
CC1(C)CC[C@@H](CO)NC1	521399514	PSHLNAXSXMAMNM-ZETCQYMHSA-N	143.230	0.757	0	50	ACAA	
C=CC(=O)N1CC[C@H](n2ccnn2)C1	863970137	BBWKUAASPUHCPT-QMMMGPOBSA-N	192.222	0.238	0	50	ACAA	
CC(=O)N1C[C@H](C)Cn2nccc21	887272031	FNMIAOLVLZXGPR-ZETCQYMHSA-N	179.223	0.886	0	50	ACAA	
NS(=O)(=O)c1csc(C=O)c1	1536222088	XCSMACUHESNDDY-UHFFFAOYSA-N	191.233	0.208	0	50	ACAA	
NC[C@]1(O)C[C@H]2CCC[C@@H]21	1857781239	AEWOUCMDCGXWBW-GJMOJQLCSA-N	141.214	0.496	0	50	ACAA	
Cc1ccc2nc(N)n[n+]([O-])c2c1	162055	YXSUQKGKNZZCMV-UHFFFAOYSA-N	176.179	0.154	0	50	ACAA	
C[C@H](NC(=O)c1ccco1)C(=O)O	294718	VNYWJRJEGHPIQW-YFKPBYRVSA-N	183.163	0.483	0	50	ACAA	in-vitro
NCC(=O)Nc1ccccc1	1596847	QRKJNCRCYBKANP-UHFFFAOYSA-N	150.181	0.584	0	50	ACAA	in-vitro
CCOC(=O)C(C)(C)CN	1721747	RYKWAKCJLTYPCV-UHFFFAOYSA-N	145.202	0.534	0	50	ACAA	in-vitro
C=CC(=O)OCCCCO	1841196	NDWUBGAGUCISDV-UHFFFAOYSA-N	144.170	0.488	0	50	ACAA	in-vitro
Cc1ncc(C=O)n1C	4384263	XEMFQOKIINBGDI-UHFFFAOYSA-N	124.143	0.541	0	50	ACAA	in-vitro
N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O	12953398	JSYLGUSANAWARQ-WNJXEPBRSA-N	155.197	0.444	0	50	ACAA	
O=CNCC(=O)c1ccccc1	13346367	FQDKEOJQWVXKSU-UHFFFAOYSA-N	163.176	0.615	0	50	ACAA	
COC(=O)CC(=O)c1nccn1C	20447484	DKILAHBHAICVRS-UHFFFAOYSA-N	182.179	0.166	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@H](CO)N1	33798841	ZIYHYFOCJMWAQY-RNFRBKRXSA-N	129.203	0.509	0	50	ACAA	
NC(=O)C1CCC(=O)CC1	39063978	ACLDPFULPGCZMG-UHFFFAOYSA-N	141.170	0.231	0	50	ACAA	in-vitro
CS(=O)(=O)N1[C@H]2CC=CC[C@H]21	43761622	XNESMYLIUSVVNS-DHBOJHSNSA-N	173.237	0.349	0	50	ACAA	
NC1(c2cccnn2)CC1	82410905	KFOFUZRBPHPFIM-UHFFFAOYSA-N	135.170	0.424	0	50	ACAA	in-vitro
Cc1nc2c(C)cc(N)cn2n1	94968036	XFOJIHPUPOLVJS-UHFFFAOYSA-N	162.196	0.928	0	50	ACAA	in-vitro
N[C@H]1CC[C@@H](N2CCOCC2)CC1	100468694	USUNCAQFNNEGBQ-MGCOHNPYSA-N	184.283	0.589	0	50	ACAA	
COC(=O)c1[nH]nc(N)c1C	142987997	ZQZMLNHVAVSFGW-UHFFFAOYSA-N	155.157	0.087	0	50	ACAA	
Nc1ccc2cn[nH]c(=O)c2c1	148178326	JFOKAVANPDEBKA-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	
N#CN1CCC[C@@H](CO)C1	168168254	IRJCAPXGFZPAOL-SSDOTTSWSA-N	140.186	0.172	0	50	ACAA	
CC(=O)N1CCCC[C@H]1C(=O)O	169386053	JACZWLDAHFCGCC-ZETCQYMHSA-N	171.196	0.472	0	50	ACAA	in-vivo
C[SnH2+](C)C	169744736	QKHVIZGJYSQPCU-UHFFFAOYSA-N	165.832	0.835	0	50	ACAA	
O=C(NCC(F)F)c1ccn[nH]1	306508724	IQWUUTSQVVKUQL-UHFFFAOYSA-N	175.138	0.405	0	50	ACAA	
CC(=O)N1CCC[C@@H](CC(N)=O)C1	306964681	MVMDMJLBLAJFFN-QMMMGPOBSA-N	184.239	0.120	0	50	ACAA	
CCOC(=O)c1cnc(F)nc1F	1875389841	UFMHKLQQOYXBKW-UHFFFAOYSA-N	188.133	0.932	0	50	ACAA	
CCN1CC[C@]2(CCNC2)C1	100093	CIMLWLBBMAKGIU-VIFPVBQESA-N	154.257	0.692	0	50	ACAA	
C[C@@H](N)c1ccnn1C	12394146	RRQYXOXCBVYWMU-RXMQYKEDSA-N	125.175	0.440	0	50	ACAA	
CC(C)c1noc(CO)n1	19090815	PQDUJWGQTSTVOA-UHFFFAOYSA-N	142.158	0.685	0	50	ACAA	in-vitro
Cc1cc(NC(=O)C(=O)O)no1	19092036	YQLZGIZUEZWTTQ-UHFFFAOYSA-N	170.124	0.006	0	50	ACAA	in-vitro
COC(=O)N[C@H](C(=O)O)C(C)C	19815888	CEFVHPDFGLDQKU-YFKPBYRVSA-N	175.184	0.452	0	50	ACAA	in-vitro
NCC[C@H]1CCCOC1	33414696	XKNKOCGKABTGEP-SSDOTTSWSA-N	129.203	0.762	0	50	ACAA	in-vitro
NCC(F)(F)F	34802160	KIPSRYDSZQRPEA-UHFFFAOYSA-N	99.055	0.507	0	50	ACAA	in-vitro
NCc1cccnc1F	35570026	ORBSSWJRHPFEBR-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	in-vitro
CC1(C)CCN[C@H]1C(=O)O	66055013	JQFLYFRHDIHZFZ-YFKPBYRVSA-N	143.186	0.459	0	50	ACAA	in-vitro
COc1cnc(Cl)nc1NN	79047948	SSMSXWXZJUCBMA-UHFFFAOYSA-N	174.591	0.424	0	50	ACAA	
C[C@H](N)c1ccnnc1	83591679	KUXWBGLSIGPVNA-YFKPBYRVSA-N	123.159	0.496	0	50	ACAA	in-vitro
Nc1ncnc(C(F)(F)F)n1	144295860	BKRBGIAVVCJSDV-UHFFFAOYSA-N	164.090	0.473	0	50	ACAA	
CCOC(=O)C1=CCCOC1	146931804	YMAZVUQXAVBUAR-UHFFFAOYSA-N	156.181	0.896	0	50	ACAA	
C[C@H](NN)C1CCOCC1	167132648	ZKKYTBLLANDRGK-LURJTMIESA-N	144.218	0.265	0	50	ACAA	
O=C1CC(n2cccn2)C1	238850414	BJQOHWJWQPHKQV-UHFFFAOYSA-N	136.154	0.787	0	50	ACAA	
N[C@H]1C[C@@H]2COC[C@@H]2C1	250647726	KVZWFZRFPLXNJF-ZMONIFLSSA-N	127.187	0.370	0	50	ACAA	
CN(CCCO)C1CC(=O)C1	585116844	JXJUEKCKOJKYPI-UHFFFAOYSA-N	157.213	0.032	0	50	ACAA	
O[C@H]1C[C@@H]2CCC[C@H](C[C@@H]1O)N2	601012441	JHTJCSRBJFPJTR-KZVJFYERSA-N	171.240	0.013	0	50	ACAA	
N[C@H](CC1CC1)[C@]1(O)CCCOC1	958528246	PCMAXLHZFUODEY-ZJUUUORDSA-N	185.267	0.655	0	50	ACAA	
Cc1nc([C@@H](N)C(C)(C)O)cn1C	958528328	MZBIAGBKCFNQQS-MRVPVSSYSA-N	183.255	0.499	0	50	ACAA	
NC(=O)[C@H]1C[C@H](c2ccccc2)CN1	1875277080	FIMSVGSMVREODS-VHSXEESVSA-N	190.246	0.617	0	50	ACAA	
CN1CCC[C@@H]1CCN	25200	PNHGJPJOMCXSKN-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
NC(=S)c1cnccn1	165372	LIURPUMROGYCLW-UHFFFAOYSA-N	139.183	0.111	0	50	ACAA	in-vitro
CN(C)C#N	1688358	OAGOUCJGXNLJNL-UHFFFAOYSA-N	70.095	0.029	0	50	ACAA	in-vitro
CCO[C@@](F)(C(N)=O)C(F)(F)F	3123724	LPKUKZHFTQYNDK-BYPYZUCNSA-N	189.108	0.736	0	50	ACAA	
NC(=S)Nc1cccnc1	5161968	CFOJQUGXHMGMOT-UHFFFAOYSA-N	153.210	0.737	0	50	ACAA	in-vitro
CN1C(=S)NC(C)(C)C[C@]1(C)O	5496779	PHZPZOCEZRPCMC-QMMMGPOBSA-N	188.296	0.684	0	50	ACAA	
NCCc1c(C2CC2)[nH][nH]c1=O	12404877	NXCCNLARVPWNEQ-UHFFFAOYSA-N	167.212	0.082	0	50	ACAA	in-vitro
OC[C@@H](O)CCOCc1ccccc1	13380268	TVRPDIKPMQUOSL-NSHDSACASA-N	196.246	0.947	0	50	ACAA	in-vitro
Cc1cc(=O)[nH]cn1	18211990	LHRIUKSRPHFASO-UHFFFAOYSA-N	110.116	0.078	0	50	ACAA	
CN(C)Cc1nc(C(=O)O)cs1	31945161	AKNVFSITWXYYRP-UHFFFAOYSA-N	186.236	0.903	0	50	ACAA	
CCOC(=O)C[C@H](C)NC	34925152	BCDWUXYUMDIPLB-LURJTMIESA-N	145.202	0.548	0	50	ACAA	in-vitro
CCc1cccc(C(=N)N)n1	39049936	HHFXGWXBMIOISW-UHFFFAOYSA-N	149.197	0.928	0	50	ACAA	
N[C@@H](CO)c1ccncc1	39050024	UJQNMMGJHWLZID-ZETCQYMHSA-N	138.170	0.074	0	50	ACAA	
CNC(=O)c1n[nH]c2c1CCC2	40447804	TYDCMCXSYOEORK-UHFFFAOYSA-N	165.196	0.258	0	50	ACAA	
CCOC(=O)[C@H]1CC[C@H](O)CO1	59330799	ZEJKVCZXCLPEPS-NKWVEPMBSA-N	174.196	0.089	0	50	ACAA	
OCc1ccns1	66308970	VDJLMGHKRZLAFP-UHFFFAOYSA-N	115.157	0.635	0	50	ACAA	
O=C1CNCCN1c1ccc(F)cc1	70651348	CRJMGHCZJHTTKV-UHFFFAOYSA-N	194.209	0.762	0	50	ACAA	
COc1ncncc1C(=O)O	75540630	WMSJDLVVPJFZBF-UHFFFAOYSA-N	154.125	0.183	0	50	ACAA	in-vitro
C[C@@H](N)[C@@H]1CCCNC1	82645587	KVDCUZAVCKTODV-RNFRBKRXSA-N	128.219	0.333	0	50	ACAA	
CO[C@@H](C)[C@@H](O)C1CC1	86575575	ZSFCMPASETVXIA-CAHLUQPWSA-N	130.187	0.792	0	50	ACAA	
COC(=O)C[C@@](C)(N)C1CC1	86851396	PZVGMAKESFMVMU-MRVPVSSYSA-N	157.213	0.677	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)[C@@H]1COC[C@H]1O	115704495	KSFWORQWMLHPPN-RNFRBKRXSA-N	188.223	0.335	0	50	ACAA	
C[C@H]1CCCC[C@]1(O)CO	132807578	DJFFQUJMGMVNIW-YUMQZZPRSA-N	144.214	0.920	0	50	ACAA	
C[C@@H]1[C@H](CO)CCN1C	138995782	CLZCFIPVCXXHGN-RQJHMYQMSA-N	129.203	0.319	0	50	ACAA	
NCc1cnn(C2CC2)c1	213584038	RRRPVTGRKCZOKC-UHFFFAOYSA-N	137.186	0.677	0	50	ACAA	
O=C1CC(=O)CC2(COC2)C1	230571764	DYLGBDVLXLBMFZ-UHFFFAOYSA-N	154.165	0.325	0	50	ACAA	in-vitro
NCC1CC2(C1)CC(C(=O)O)C2	231398679	MUEJMAOTBGJCEV-UHFFFAOYSA-N	169.224	0.836	0	50	ACAA	
O=C(O)[C@H]1C[C@@H]1c1ccn[nH]1	263619705	CKODGFVXRKBHGG-WHFBIAKZSA-N	152.153	0.598	0	50	ACAA	
CC1(C)C[C@H](S(C)(=O)=O)CN1	1857778289	VJZSIZQGDWMODY-LURJTMIESA-N	177.269	0.172	0	50	ACAA	
CCOC(=O)N1CCC(=O)CC1	155166	LUBGFMZTGFXIIN-UHFFFAOYSA-N	171.196	0.808	0	50	ACAA	in-vitro
Cc1noc(N)c1C(=O)O	1078141	CNZBKZVKOBKIOR-UHFFFAOYSA-N	142.114	0.263	0	50	ACAA	in-vitro
CNC(=O)c1ccc2c(c1)OCO2	1402261	KCEACMLUCCJQHM-UHFFFAOYSA-N	179.175	0.775	0	50	ACAA	
COc1cc(C(=O)O)on1	1567451	WMMGHBYADJNEOC-UHFFFAOYSA-N	143.098	0.381	0	50	ACAA	in-vitro
COCCNC(=O)c1ccc(N)cc1	2513535	XWLTXNUHPJFIJM-UHFFFAOYSA-N	194.234	0.645	0	50	ACAA	in-vitro
CCn1ncc(CNC)c1C	4298659	PGEMPURRTUBTRN-UHFFFAOYSA-N	153.229	0.931	0	50	ACAA	in-vitro
N[C@H]1CCc2c[nH]nc2C1	18560338	LIDRLTJNPRPOFD-LURJTMIESA-N	137.186	0.226	0	50	ACAA	in-vitro
CN(C(=O)C(=O)O)c1ccccc1	19092767	RMOUHWPZZGSLOT-UHFFFAOYSA-N	179.175	0.734	0	50	ACAA	in-vitro
C1CC2CCNCC2CN1	24180993	XVBWSIVJQVABMM-UHFFFAOYSA-N	140.230	0.205	0	50	ACAA	
Clc1nccc2ncnn12	26894643	DMBOZQIEVLAEOP-UHFFFAOYSA-N	154.560	0.778	0	50	ACAA	in-vitro
CCOc1ccc(CO)nc1	32150396	WGESMOKYAZULNS-UHFFFAOYSA-N	153.181	0.973	0	50	ACAA	
Cc1cccnc1C(CO)CO	34317105	XWYJAHNNRKKYMT-UHFFFAOYSA-N	167.208	0.458	0	50	ACAA	
C[C@H](CC(=O)O)C(C)(C)N	40544559	ZZMZDTZMZSFQSA-RXMQYKEDSA-N	145.202	0.835	0	50	ACAA	
Nc1ccc(F)c(N)n1	71251132	IBULQJBQFLESAS-UHFFFAOYSA-N	127.122	0.385	0	50	ACAA	in-vitro
COC1=C[C@H]2C=C[C@@H](C=C1)NC2=O	71785372	DWVSTYVICUGGBW-SFYZADRCSA-N	177.203	0.757	0	50	ACAA	
COC(=O)c1cc2[nH]ncc2cn1	80442999	ZLWJSLSMYNDWPA-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
O[C@H]1CCCCNC1	83267278	SWIMYOUDBYVEIN-LURJTMIESA-N	115.176	0.121	0	50	ACAA	
CC(=O)[C@H]1CNC[C@@H](C)C1	143564519	AOTHQWHKUBLAFF-POYBYMJQSA-N	141.214	0.821	0	50	ACAA	
O=C(O)Cn1cc(C2CC2)cn1	221200642	PKXUQTSIMIWFRQ-UHFFFAOYSA-N	166.180	0.845	0	50	ACAA	in-vitro
CCNC(=O)NCC1(N)CCC1	233479591	YVLGZMNCQZLBET-UHFFFAOYSA-N	171.244	0.187	0	50	ACAA	
O=C1[C@H]2O[C@H]2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	239030629	CDIVHOHRKOWDBQ-OEYWLBQVSA-N	190.198	0.344	0	50	ACAA	
CC(=O)N1CCC[C@@]2(CCN(C)C2)C1	615626006	JSXWELJBRIYQQH-NSHDSACASA-N	196.294	0.951	0	50	ACAA	
O[C@@H]1CNC2(CCC2)C1	687824653	XOVBBFFCGZNKSI-LURJTMIESA-N	127.187	0.263	0	50	ACAA	
COC[C@H](N)[C@@]1(O)CCS[C@H]1C	958528143	MRVPUZONWRZBAS-BIIVOSGPSA-N	191.296	0.217	0	50	ACAA	
NC1CN(C2=NCCCS2)C1	1536220054	DDCIQHLICXRMKW-UHFFFAOYSA-N	171.269	0.122	0	50	ACAA	
O=C(O)c1c[nH]nc1OCC(F)F	1775956655	IUYITVSEASUSPX-UHFFFAOYSA-N	192.121	0.752	0	50	ACAA	
COC1(C(F)(F)F)CC(N)(CO)C1	1857783129	SBXUREKHBPFZOL-UHFFFAOYSA-N	199.172	0.418	0	50	ACAA	
CCCC(=O)N1CC2CC1(C(N)=O)C2	2325757671	IAPVZDXTGKNSBJ-UHFFFAOYSA-N	196.250	0.263	0	50	ACAA	
NC(=O)c1c[nH]c2ccc(N)cc12	58149	JKTMQSWVIQKABP-UHFFFAOYSA-N	175.191	0.849	0	50	ACAA	in-vitro
COCc1cc(=O)oc2[nH]nc(C)c12	90001	UPYSNSRZPPMHSR-UHFFFAOYSA-N	194.190	0.971	0	50	ACAA	
Cc1n[nH]c(=O)nc1N1CCCC1	114448	CRVYXDCWIBERPQ-UHFFFAOYSA-N	180.211	0.074	0	50	ACAA	
CC[C@@H](C)[C@@H](NC(C)=O)C(N)=O	399501	WFBXRBMLCXMBBM-IYSWYEEDSA-N	172.228	0.023	0	50	ACAA	
COc1ccc(C(=N)N)cc1OC	1437485	GRNBGCVJIQHIKG-UHFFFAOYSA-N	180.207	0.988	0	50	ACAA	in-vitro
C=COCCOCCO	1586531	WULAHPYSGCVQHM-UHFFFAOYSA-N	132.159	0.155	0	50	ACAA	in-vitro
CCNC(=O)NCCCN(C)C	2167573	NGJUYARYEXGDNN-UHFFFAOYSA-N	173.260	0.257	0	50	ACAA	
CCCON	2388227	PRAARDGLAWZXML-UHFFFAOYSA-N	75.111	0.287	0	50	ACAA	in-vitro
CC(C)NCc1nccn1C	4243961	MZGSWPKAQUZWCP-UHFFFAOYSA-N	153.229	0.918	0	50	ACAA	in-vitro
CCOC(=O)C[C@@H](C)N	4887607	HHIOOBJZIASBFF-RXMQYKEDSA-N	131.175	0.287	0	50	ACAA	in-vitro
NC(=S)C(F)(F)F	5663502	VZBAIMIVLDKBTE-UHFFFAOYSA-N	129.106	0.835	0	50	ACAA	in-vitro
CCCN1CC[C@@H](CO)C1	11892464	RJAJCQKKDKQAEN-MRVPVSSYSA-N	143.230	0.711	0	50	ACAA	in-vitro
CC[C@@H]1CCNC1=O	13755858	ZRBMHTFPJMSUDJ-RXMQYKEDSA-N	113.160	0.533	0	50	ACAA	in-vitro
CN1CCC(N2CCC(N)CC2)CC1	20521644	YVDWTMIIEURGAN-UHFFFAOYSA-N	197.326	0.504	0	50	ACAA	in-vitro
C=Cn1cc(C=O)cn1	29865920	PRSLZFDVLMBABM-UHFFFAOYSA-N	122.127	0.796	0	50	ACAA	in-vitro
COc1cc(C(=O)N(C)OC)ccn1	65336906	UYQRPQPMWPDCQB-UHFFFAOYSA-N	196.206	0.724	0	50	ACAA	in-vitro
Cc1nn(C)c(CO)c1Cl	84272341	PKIIHTFMEIIPIS-UHFFFAOYSA-N	160.604	0.874	0	50	ACAA	
NC(=O)Cc1n[nH]c2cc(O)ccc12	86033116	HGIKPQRTDLIXQD-UHFFFAOYSA-N	191.190	0.296	0	50	ACAA	
Nc1ccc2nc(CCCO)[nH]c2n1	86830866	HJFAODBOTGGMCW-UHFFFAOYSA-N	192.222	0.465	0	50	ACAA	
CC1([C@H]2COCCN2)CC1	223040579	XAGUONWOVUBCLU-SSDOTTSWSA-N	141.214	0.775	0	50	ACAA	
O=C1C[C@H]2[C@H]3[C@H]4CC(=O)[C@H]5[C@@H]([C@@H]14)[C@H]2[C@@H]35	247857178	KGTLLEUBIFHESR-NIAXVAQQSA-N	188.226	0.902	0	50	ACAA	
CCOC(=O)CN(C)Cc1ccon1	253416349	HERFMZCZVMBYBH-UHFFFAOYSA-N	198.222	0.670	0	50	ACAA	
O=C(O)[C@]12OCCC[C@H]1C2(F)F	407985944	UDPRWNCDCYXBRH-INEUFUBQSA-N	178.134	0.885	0	50	ACAA	
CNNCc1c(C)[nH]c(C(=O)O)c1C	536949937	FDDAQNRHTGSARD-UHFFFAOYSA-N	197.238	0.554	0	50	ACAA	
C=CC(=O)N1CCO[C@@H](C2CC2)C1	695340972	KBVIJJOKPVREBA-SECBINFHSA-N	181.235	0.810	0	50	ACAA	
N[C@H](C1CC1)[C@]1(O)CCSC1	958528943	ZFJFXVBDIMTUNA-SFYZADRCSA-N	173.281	0.592	0	50	ACAA	
O=C1C[C@@H]2CNC(=O)C[C@@H](C1)C2	1800416024	JDCIWEDWSKSIIR-RNFRBKRXSA-N	167.208	0.492	0	50	ACAA	
C=CC(=O)N[C@@]1(C(N)=O)CCC[C@@H]1C	1875366432	IXXWJHSNJWBRIA-XVKPBYJWSA-N	196.250	0.333	0	50	ACAA	
CCOCCOC(C)=O	1648161	SVONRAPFKPVNKG-UHFFFAOYSA-N	132.159	0.586	0	50	ACAA	in-vitro
CC(=O)OCCOCCOC(C)=O	1693395	UBPGILLNMDGSDS-UHFFFAOYSA-N	190.195	0.129	0	50	ACAA	in-vitro
Cc1n[nH]c(C)c1S(=O)(=O)O	2810141	XWDFGELFGLFBNB-UHFFFAOYSA-N	176.197	0.273	0	50	ACAA	in-vitro
Cc1cc(S(N)(=O)=O)ccc1F	3274023	JHMOSJURBNPIDS-UHFFFAOYSA-N	189.211	0.782	0	50	ACAA	in-vitro
CO[C@H]1C=C[C@H](OC)O1	3860392	WXFWXFIWDGJRSC-PHDIDXHHSA-N	130.143	0.518	0	50	ACAA	in-vitro
CC(C)[C@@H](O)C[C@H](C)O	3881859	YRDZJWZHGKDMBL-BQBZGAKWSA-N	132.203	0.774	0	50	ACAA	
CN(C)CC(=O)Nc1cccc(N)c1	8703584	KYMQEQGMSAPIEH-UHFFFAOYSA-N	193.250	0.769	0	50	ACAA	in-vitro
C[C@@H]1O[C@@H](O)CC[C@H]1N(C)C	13357631	OSOMGRACWFYJNS-XLPZGREQSA-N	159.229	0.434	0	50	ACAA	
O[C@@H](c1ccncc1)[C@H]1CNCCO1	16125306	JHEONTXISSRZOK-ZJUUUORDSA-N	194.234	0.103	0	50	ACAA	
NCC(F)(F)Br	19616473	INKAHVFOZPBNHQ-UHFFFAOYSA-N	159.961	0.933	0	50	ACAA	in-vitro
OCc1ccc[nH]1	22011165	KORIJXKQGMTQTO-UHFFFAOYSA-N	97.117	0.507	0	50	ACAA	in-vitro
C[C@H](O)CC(C)(C)N1CCOCC1	22341214	BRJISXXVNNQXOF-VIFPVBQESA-N	187.283	0.868	0	50	ACAA	
N[C@H]1CCCCNC1	38337176	WJUBYASTGWKFHK-LURJTMIESA-N	114.192	0.087	0	50	ACAA	in-vitro
OCc1cncn1C1CC1	42384360	ACXJTLNSCOMIMP-UHFFFAOYSA-N	138.170	0.710	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)CC(C)C	54954737	QVDXUKJJGUSGLS-LURJTMIESA-N	145.202	0.533	0	50	ACAA	biogenic,in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12	104224356	HZGOREPCCSVKGA-KOQQLTMBSA-N	166.220	0.791	0	50	ACAA	
CN1CCCC[C@@]1(C)C(=O)O	157255384	HAMVADKINVXMMK-QMMMGPOBSA-N	157.213	0.945	0	50	ACAA	
COC(=O)[C@]12[C@H]3[C@@H]4C[C@H]5[C@H]([C@H]1[C@H]53)[C@@H]42	247860949	VZNFAXUDGDVVBT-DCRAXLLZSA-N	176.215	0.917	0	50	ACAA	
CCCCn1c(=O)ncn1C	307669765	SWRBEQUEDLSKRA-UHFFFAOYSA-N	155.201	0.382	0	50	ACAA	
C[C@@](N)(CO)CCF	521399519	QMPGSVMYTGICDU-YFKPBYRVSA-N	121.155	0.056	0	50	ACAA	
C[C@](N)(CC(=O)O)C(F)F	686862288	WNVHBZHBCLTLTQ-YFKPBYRVSA-N	153.128	0.444	0	50	ACAA	
C=CC(=O)N1CC[C@@H](n2cccn2)C1	863970400	HPCFUXHRBUHRBH-SECBINFHSA-N	191.234	0.843	0	50	ACAA	
C=CC(=O)N1CC2(CCCOC2)C1	863970832	VPUAIUSQGOULFK-UHFFFAOYSA-N	181.235	0.811	0	50	ACAA	
O=Cc1cnc2sc(C(=O)O)cn12	1857779148	VLZPWFUTFSKFAR-UHFFFAOYSA-N	196.187	0.907	0	50	ACAA	
COc1ccc(CCN)cc1O	119833	WJXQFVMTIGJBFX-UHFFFAOYSA-N	167.208	0.902	0	50	ACAA	endogenous,in-man
Cc1csc(NN)n1	1588808	HEMUPBRNDLMSNI-UHFFFAOYSA-N	129.188	0.737	0	50	ACAA	in-vitro
CC(C)CCNC=O	1713855	WRWGCPXFAJKWDW-UHFFFAOYSA-N	115.176	0.779	0	50	ACAA	
NCc1cocn1	2527145	ULZXEYFKBUPRQM-UHFFFAOYSA-N	98.105	0.133	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCN[C@@H]1C	2527163	ZORUKIWYFWDAKK-RQJHMYQMSA-N	157.213	0.548	0	50	ACAA	in-vitro
CO/C=C(\C)C(=O)O	4990912	JQEBZBUGQPSANC-ONEGZZNKSA-N	116.116	0.621	0	50	ACAA	
NC[C@@H]1CN(c2ccccc2)CCO1	11632301	YAKKATWFMLCGMI-LLVKDONJSA-N	192.262	0.851	0	50	ACAA	in-vitro
COC(=O)c1coc(N)n1	15444658	KVJXBXVLOSDXIK-UHFFFAOYSA-N	142.114	0.043	0	50	ACAA	in-vitro
CC(C)[C@H](N)c1ncnn1C	19091727	LUTYSHHATVYMSC-LURJTMIESA-N	154.217	0.471	0	50	ACAA	
COC(=O)c1cccc(CN)n1	21985017	BXSRCFBJJKYNGE-UHFFFAOYSA-N	166.180	0.327	0	50	ACAA	
CCOC(=O)[C@H]1CCC[C@H]1N	34164603	AGCJYTRMZBPEEO-NKWVEPMBSA-N	157.213	0.677	0	50	ACAA	in-vitro
NC1(C(=O)O)CCC(F)(F)CC1	47845123	QKHFDEBCLOAUQX-UHFFFAOYSA-N	179.166	0.978	0	50	ACAA	in-vitro
CN(C)C(=O)C1(C)CCNCC1	62839647	YNFYYFJUMFVBTE-UHFFFAOYSA-N	170.256	0.464	0	50	ACAA	
CN1[C@H]2CCC[C@H]1C(=O)C2	114872632	YOIJWKVPLCYGBO-BQBZGAKWSA-N	139.198	0.812	0	50	ACAA	
C=CON[N+](=O)N1CCCC1	230855650	JTHFXXXNXMRIRY-UHFFFAOYSA-N	158.181	0.356	0	50	ACAA	in-vitro
CC(=O)CC1(O)CCC1	257901667	HMMBSPTUQCSBCX-UHFFFAOYSA-N	128.171	0.881	0	50	ACAA	
CCOC(=O)c1nnc(CN)s1	260911919	SVYFQRHBRJLUCA-UHFFFAOYSA-N	187.224	0.174	0	50	ACAA	
OCC1(c2cc[nH]n2)CCC1	1535647068	AVHQHTCUNAHUBV-UHFFFAOYSA-N	152.197	0.824	0	50	ACAA	
NC[C@](O)(c1ncco1)C(F)(F)F	1536220187	WVIGPFHGJZJYPB-YFKPBYRVSA-N	196.128	0.383	0	50	ACAA	
Cc1cc(=O)oc(C)c1C(=O)O	36422	QOADIMYPCZMZSG-UHFFFAOYSA-N	168.148	0.955	0	50	ACAA	biogenic,in-vitro
Cc1cc(O)c2nncn2n1	125971	PQKCWHQSKRXSPN-UHFFFAOYSA-N	150.141	0.138	0	50	ACAA	
Nc1cccc(S(=O)(=O)O)c1	1530396	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	173.193	0.516	0	50	ACAA	in-vitro
O=C1C[C@@H]2C[C@H]1CC2=O	1709043	RVFBNLMXCXFOET-WHFBIAKZSA-N	124.139	0.555	0	50	ACAA	
NC(=O)C(F)(F)C(F)F	2149987	WJNHHTXAWAPICM-UHFFFAOYSA-N	145.055	0.372	0	50	ACAA	
CCn1cc(CN)cn1	2578431	MIAQYVFWXDEYAK-UHFFFAOYSA-N	125.175	0.362	0	50	ACAA	in-vitro
O=C(O)C[C@H](C(=O)O)c1ccco1	3881525	KVPVQYAXHHBVBF-YFKPBYRVSA-N	184.147	0.923	0	50	ACAA	in-vitro
COC(C)=N	5186019	SJFKGZZCMREBQH-UHFFFAOYSA-N	73.095	0.630	0	50	ACAA	in-vitro
COC(=O)c1ccnc2[nH]cnc12	5479226	IEVPXSBGABKEOL-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	in-vitro
Nc1nc2c(s1)C[C@H](N)CC2	12650538	DRRYZHHKWSHHFT-SCSAIBSYSA-N	169.253	0.541	0	50	ACAA	in-vitro
COCCn1ccnc1	14608646	FPIOHADYDKAXRD-UHFFFAOYSA-N	126.159	0.530	0	50	ACAA	in-vitro
CC1CCC(N)(C(=O)O)CC1	19509223	YUYUWXWDMRXHHN-UHFFFAOYSA-N	157.213	0.979	0	50	ACAA	biogenic,in-vitro
C[C@@H]1C[C@H](O)CCO1	34179217	ZHPKAPJNEIKPGV-PHDIDXHHSA-N	116.160	0.546	0	50	ACAA	in-vitro
Nc1ncccc1CN1CCOCC1	52709759	INWBNLUHUZTJGP-UHFFFAOYSA-N	193.250	0.496	0	50	ACAA	in-vitro
OC[C@H]1CCCNCC1	57354212	ICMFRWRTMCSQFV-ZETCQYMHSA-N	129.203	0.368	0	50	ACAA	in-vitro
O=C1CC[C@@]2(CCCNC2)O1	91297552	FTYPAOABBVPJML-MRVPVSSYSA-N	155.197	0.446	0	50	ACAA	in-vitro
OCC[C@H]1CCN(c2ncccn2)C1	161926651	OHFJJXBKEXJBRK-SECBINFHSA-N	193.250	0.685	0	50	ACAA	
CC(C)(CO)n1cc(N)cn1	224506577	VXWAYRNIPLNCNN-UHFFFAOYSA-N	155.201	0.193	0	50	ACAA	
COC(=O)c1cc2c(cn1)ncn2C	259851111	QZKBUHYQNMUUOT-UHFFFAOYSA-N	191.190	0.755	0	50	ACAA	
C[C@](O)(CN)[C@H]1CCCCO1	575563788	UXDQFMXPQCAQRZ-SFYZADRCSA-N	159.229	0.265	0	50	ACAA	
CCc1nocc1CNn1cnnc1	952878692	DCJBMWWLTBAHHQ-UHFFFAOYSA-N	193.210	0.572	0	50	ACAA	
NCCOc1c[nH]nc1C(F)(F)F	1536113175	BEXPFLQOEMRSRN-UHFFFAOYSA-N	195.144	0.766	0	50	ACAA	
COC(=O)c1cc(C(C)(C)N)n[nH]1	1772769968	ZSVPROROVRCVPG-UHFFFAOYSA-N	183.211	0.390	0	50	ACAA	
C1=CC2(CCNCC2)COC1	1857779995	QRURJCFJLDBDPP-UHFFFAOYSA-N	153.225	0.943	0	50	ACAA	
N[C@@H]1CC[C@H]2C[C@@H]1CO2	1857783499	UEBNVZULLAZWAG-DSYKOEDSSA-N	127.187	0.513	0	50	ACAA	
O=C(O)c1cc(O)c(C(=O)O)cc1O	337612	OYFRNYNHAZOYNF-UHFFFAOYSA-N	198.130	0.494	0	50	ACAA	in-vitro
COC(=O)C[C@H]1CCCNC1	2243504	QDBQVCNGVFMIMU-SSDOTTSWSA-N	157.213	0.549	0	50	ACAA	in-vitro
C[C@@H](CN)n1ccnc1	4226806	AQOYMXGHHZSHPY-LURJTMIESA-N	125.175	0.403	0	50	ACAA	
O=C(O)/C=C(\Cl)C(=O)O	4800622	ZQHJVIHCDHJVII-UPHRSURJSA-N	150.517	0.278	0	50	ACAA	
COCCSc1nnc(N)s1	4943316	WVADGUGNMCXLLM-UHFFFAOYSA-N	191.281	0.859	0	50	ACAA	in-vitro
CCOC(=O)n1ccnc1	13284754	YICRPEGTQDSFEX-UHFFFAOYSA-N	140.142	0.888	0	50	ACAA	in-vitro
N[C@H]1CCN(C2CC2)C1	31996442	PISMTKYGUDKXTE-LURJTMIESA-N	126.203	0.182	0	50	ACAA	in-vitro
NC(=O)c1ccc(Cl)nc1N	32914776	RZXHKUYBBAQDGZ-UHFFFAOYSA-N	171.587	0.416	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@H]1F	34268625	HZQKMZGKYVDMCT-PWNYCUMCSA-N	104.080	0.429	0	50	ACAA	in-vitro
C[C@@H]1C[C@H](N)CCN1C	49694170	BVVHNDKLDKPYCI-RNFRBKRXSA-N	128.219	0.428	0	50	ACAA	in-vitro
COC(=O)C[C@@H](N)c1ccccn1	57353616	RDWYWFGIODKUFS-SSDOTTSWSA-N	180.207	0.645	0	50	ACAA	
O=C1CCCC[C@H](CO)N1	68575404	UYKSPIRIZXLWTM-ZCFIWIBFSA-N	143.186	0.038	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@]12CCNC2	84238849	UQPSRHCDEVLDQQ-FSPLSTOPSA-N	141.170	0.071	0	50	ACAA	in-vitro
C[C@@H]1CC[C@H](N)CN1	141178084	CEPZJYNJDFUBDR-RITPCOANSA-N	114.192	0.086	0	50	ACAA	
COC(=O)C1=C(N)C(C)(C)OC1	141269657	GLSSJSJNRMDYHJ-UHFFFAOYSA-N	171.196	0.181	0	50	ACAA	
N[C@@H]1C[C@@H]2CCCCN2C1=O	231482094	CTOCEGHPUJTFQT-NKWVEPMBSA-N	154.213	0.099	0	50	ACAA	
C[C@@H]1O[C@](C)(O)[C@H](C)O[C@]1(C)O	238808851	DFMGATPNJMFDCR-XAMCCFCMSA-N	176.212	0.227	0	50	ACAA	
Cn1nc(C(=O)O)cc1F	258604089	VDXUCVYJBQCWMK-UHFFFAOYSA-N	144.105	0.257	0	50	ACAA	
C[C@H]1CCCN(C(=O)/C=C/CO)C1	1615585689	AIJAEZFVDXNLDZ-SGRBOOSSSA-N	183.251	0.793	0	50	ACAA	
N[C@@H]1[C@H]2CC[C@@H]1C[C@H](CO)C2	1857778231	PWDWUAMKZUNJKW-WKALFLHCSA-N	155.241	0.742	0	50	ACAA	
O=C1CC[C@@H](n2ccnn2)CCN1	1857783919	OLOHPIPFFCDCFA-SSDOTTSWSA-N	180.211	0.119	0	50	ACAA	
Nc1cccc(C(=O)O)c1	388179	XFDUHJPVQKIXHO-UHFFFAOYSA-N	137.138	0.967	0	50	ACAA	biogenic,investigational
N=C(NO)c1ccccn1	436633	XKXCGXSHUNVFCT-UHFFFAOYSA-N	137.142	0.386	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)CC(C)C	1677506	QIGLJVBIRIXQRN-ZETCQYMHSA-N	159.229	0.923	0	50	ACAA	in-vitro
CC(=O)CC(=O)Nc1ncccn1	1694367	HJCURYUYALHXRK-UHFFFAOYSA-N	179.179	0.394	0	50	ACAA	
CN1CCCC[C@@H]1CCO	1701707	OVMRRCXDBKEQIU-MRVPVSSYSA-N	143.230	0.853	0	50	ACAA	in-vitro
c1ccc(N2CCOCC2)nc1	2573332	XHPVOSNOIWGRQQ-UHFFFAOYSA-N	164.208	0.918	0	50	ACAA	
COc1ccc(Cc2nnn[nH]2)cc1	4836778	IWWXWEYVLHRYML-UHFFFAOYSA-N	190.206	0.799	0	50	ACAA	biogenic
O=c1cccc(-c2cccc(=O)[nH]2)[nH]1	17194102	POJMWJLYXGXUNU-UHFFFAOYSA-N	188.186	0.730	0	50	ACAA	in-vitro
Nc1ccc2nc[nH]c(=O)c2c1	18207438	MAIZCACENPZNCN-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	in-vitro
CC(C)c1nnc(N)o1	20282204	IIOLDHZNWWMEHN-UHFFFAOYSA-N	127.147	0.775	0	50	ACAA	
CCC[C@@H](CN)N(C)C	23067948	PLHKKHOLOZDWIB-ZETCQYMHSA-N	130.235	0.675	0	50	ACAA	in-vitro
Cc1nc(O)n2nccc2n1	34518873	HXEKFHWAIWTJQU-UHFFFAOYSA-N	150.141	0.138	0	50	ACAA	
CC[C@H](N)[C@@H](N)CC	39259723	IWCAQTQMDRGMPI-WDSKDSINSA-N	116.208	0.461	0	50	ACAA	
O=C(O)COCc1cncs1	156704089	JKBHBWBRLHYBIM-UHFFFAOYSA-N	173.193	0.744	0	50	ACAA	
CCOC(=O)c1c[nH]nc1OC	168659498	VXHCBKUFAXDEDI-UHFFFAOYSA-N	170.168	0.595	0	50	ACAA	in-vitro
CN1CCC[C@@H]1CNc1cnccn1	226103494	RYEHVJXZXDHVDT-SECBINFHSA-N	192.266	0.983	0	50	ACAA	
CN1CC[C@H](N)[C@@H]2CCC[C@H]21	250650791	WPUAQRJGVPWHMN-XHNCKOQMSA-N	154.257	0.818	0	50	ACAA	
CCOC(=O)[C@@H]1CNC(=O)CC1(C)C	260993931	RBEPYRIINSNGND-ZETCQYMHSA-N	199.250	0.712	0	50	ACAA	
Cc1c(C(=O)O)nc2ncccn12	299738112	SBBRLLGSQUCNJO-UHFFFAOYSA-N	177.163	0.736	0	50	ACAA	
COc1ccc2c(c1)CNS2(=O)=O	1857778236	QDDRPQASTIPLLZ-UHFFFAOYSA-N	199.231	0.487	0	50	ACAA	
CC(=O)c1nonc1C	153433	CCJZSBQXLBBKBD-UHFFFAOYSA-N	126.115	0.581	0	50	ACAA	in-vitro
O=c1c[n+](-c2ccccc2Cl)[nH]o1	390150	JOKDTVZBSYUBNQ-UHFFFAOYSA-O	197.601	0.898	0	50	ACAA	
C[C@]1(O)CCCC[C@H]1O	393754	IOZFUGDROBQPNP-RQJHMYQMSA-N	130.187	0.672	0	50	ACAA	
CO[C@H](C(N)=O)c1ccccc1	402157	KZHUULABPNPTEO-QMMMGPOBSA-N	165.192	0.859	0	50	ACAA	
CC(=O)NC(NC(C)=O)c1ccco1	406577	IFUKKPUGYZVRLT-UHFFFAOYSA-N	196.206	0.550	0	50	ACAA	
COC[C@@H](C)OC	409259	LEEANUDEDHYDTG-RXMQYKEDSA-N	104.149	0.668	0	50	ACAA	
CC(=O)[C@H]1CCOC1=O	519770	OMQHDIHZSDEIFH-RXMQYKEDSA-N	128.127	0.139	0	50	ACAA	biogenic,in-vitro
C=C/C=C/C(=O)OC	2004075	LJDLNNZTQJVBNJ-SNAWJCMRSA-N	112.128	0.902	0	50	ACAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	4015306	ILUAAIDVFMVTAU-OLQVQODUSA-N	170.164	0.738	0	50	ACAA	in-vitro
CNCC(=O)OC(C)(C)C	4899554	MYKMOIQAHCMLIR-UHFFFAOYSA-N	145.202	0.548	0	50	ACAA	biogenic,in-vitro
COc1ccc2[nH]c(=O)cnc2c1	15020559	SYEUUDPGKMMKRU-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	
CCCc1nc(CO)no1	19090763	AHNMFRIIVXIGBK-UHFFFAOYSA-N	142.158	0.514	0	50	ACAA	in-vitro
CC1(O)C[C@@H]2CC[C@H](C1)N2	38343371	AJPSDOLVFRJEID-DHBOJHSNSA-N	141.214	0.652	0	50	ACAA	
CCOC(=O)Cc1cnccn1	66054513	OSHSECDFTBXQLP-UHFFFAOYSA-N	166.180	0.582	0	50	ACAA	in-vitro
C1CNC[C@H]([C@H]2CCCNC2)C1	114338439	IKNFMHZKPYNCLN-AOOOYVTPSA-N	168.284	0.986	0	50	ACAA	
NC(=O)[C@@H]1NCc2ccccc21	116027308	VKYTVITWNRXGGT-MRVPVSSYSA-N	162.192	0.316	0	50	ACAA	
CO[C@H](C(=O)O)C1CCC1	160599731	LJRYAGIHGTWMCC-LURJTMIESA-N	144.170	0.886	0	50	ACAA	
CC1(C)CNC[C@@H]1CO	198774362	RNLYNQCOUUKVGM-ZCFIWIBFSA-N	129.203	0.224	0	50	ACAA	
NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1	216424898	XZKFUKODIJEUCG-NXEZZACHSA-N	196.294	0.984	0	50	ACAA	
CN1CCCC[C@@H](C(=O)O)C1=O	238337607	GMRPEWVXEFQPRT-ZCFIWIBFSA-N	171.196	0.330	0	50	ACAA	
CCNC(=O)c1cccc(OC)n1	306370421	IRNYYAJKESXKIM-UHFFFAOYSA-N	180.207	0.840	0	50	ACAA	
NS(=O)(=O)CC=C(Cl)Cl	306721249	HTRMVUATQPCQNP-UHFFFAOYSA-N	190.051	0.594	0	50	ACAA	
C/C=C\[C@H](O)[C@@H]1O[C@H]1C	378997111	TUHOOFWPIDCRRA-RFKSYNAYSA-N	128.171	0.711	0	50	ACAA	
COC[C@H](C)n1cnc(N)c1	685951045	DFZBENCQXDCCMJ-LURJTMIESA-N	155.201	0.673	0	50	ACAA	
CCNC1CC(C(=O)OC)C1	725377510	RDFDVYZGUVJPIQ-UHFFFAOYSA-N	157.213	0.548	0	50	ACAA	
N[C@@H](CC1CC1)[C@]1(O)CCCOC1	958528244	PCMAXLHZFUODEY-UWVGGRQHSA-N	185.267	0.655	0	50	ACAA	
OC[C@@H]1NC[C@H]1c1ccccc1	1775954827	NBYPMHDAXLNVQI-UWVGGRQHSA-N	163.220	0.734	0	50	ACAA	
O=C(O)c1cnc(O)c2c1NCCC2	1857783026	JWXQYTXKKDYJKM-UHFFFAOYSA-N	194.190	0.844	0	50	ACAA	
CC(=O)OC[C@H]1CCCO1	388357	AAQDYYFAFXGBFZ-SSDOTTSWSA-N	144.170	0.729	0	50	ACAA	endogenous,in-man
COC(=O)[C@@H]1COC(C)(C)O1	389653	DOWWCCDWPKGNGX-YFKPBYRVSA-N	160.169	0.311	0	50	ACAA	in-vitro
Nc1ccc(S(=O)(=O)O)cc1N	1593824	FKSRSWQTEJTBMI-UHFFFAOYSA-N	188.208	0.098	0	50	ACAA	
CO/C=C/C(=O)OC	2582018	AUTCCPQKLPMHDN-ONEGZZNKSA-N	116.116	0.320	0	50	ACAA	biogenic,in-vitro
c1cnc2[nH]ncc2c1	3852638	GVLRTOYGRNLSDW-UHFFFAOYSA-N	119.127	0.958	0	50	ACAA	in-vitro
OC[C@@H]1CC1(F)F	4290579	XOLSMTBBIZDHSG-VKHMYHEASA-N	108.087	0.634	0	50	ACAA	
O=CN1CCC(CCO)CC1	4716435	DANYAIYXZFDQGL-UHFFFAOYSA-N	157.213	0.237	0	50	ACAA	
CCCC(=O)N[C@H]1CCSC1=O	6396392	IMJUOGHALGXOSS-LURJTMIESA-N	187.264	0.935	0	50	ACAA	in-vitro
O=C1OC[C@]2(c3ccccn3)C[C@H]12	7498640	PKMRSAWOGMFTNH-GMSGAONNSA-N	175.187	0.896	0	50	ACAA	
CC(C)c1cc(=O)[nH]c(N)n1	14982066	MNIKKPHWWBUBCL-UHFFFAOYSA-N	153.185	0.476	0	50	ACAA	in-vitro
CCOC(=O)CNCC(F)(F)F	20070388	WXUUYAIOCOITMT-UHFFFAOYSA-N	185.145	0.701	0	50	ACAA	in-vitro
O=C1Nc2ncccc2C1=O	33359460	WIZIBEDAPVILNL-UHFFFAOYSA-N	148.121	0.216	0	50	ACAA	
CCOC(=O)N1CCC(=O)[C@H]1C	34338963	HKZJUBGKXUDTKX-ZCFIWIBFSA-N	171.196	0.806	0	50	ACAA	
CN1Cc2ncc(O)cc2C1=O	91305707	DOMHHZJKRIQCDB-UHFFFAOYSA-N	164.164	0.373	0	50	ACAA	
CCOC(=O)[C@H]1C[C@H](N)C1	100453302	RLWYQPWCTNGHEF-OLQVQODUSA-N	143.186	0.287	0	50	ACAA	in-vitro
C[C@H]1CN2C[C@@H](C)OB(O1)O[C@H](C)C2	169743132	IWKGJTDSJPLUCE-HLTSFMKQSA-N	199.059	0.516	0	50	ACAA	
CN(C)c1n[nH]c(C2CCNCC2)n1	170081769	WHRZHDKYTNMIKD-UHFFFAOYSA-N	195.270	0.338	0	50	ACAA	
C[Si](C)(C)CNC(N)=O	170153876	HWXJDLBJPSCNJL-UHFFFAOYSA-N	146.266	0.532	0	50	ACAA	
CC(C)(O)c1cnc(N)cn1	200638098	NKLKKQNSAFCHLV-UHFFFAOYSA-N	153.185	0.286	0	50	ACAA	
CC1(C)NCCN(CC2CC2)C1=O	205361673	MXYFNBRREDOARH-UHFFFAOYSA-N	182.267	0.607	0	50	ACAA	
CN1C[C@H]2[C@@H](O)CCC[C@H]2C1	208242244	KPCSLTQLINMOCA-YIZRAAEISA-N	155.241	0.709	0	50	ACAA	
O[C@@H]1C[C@@H]2C=C[C@@H]1C[C@H]2O	216479750	KAZXCICULANIQQ-ULAWRXDQSA-N	140.182	0.304	0	50	ACAA	
CC[C@]1(CCC(=O)O)CCC(=O)N1	299767655	MRYHPSKZKJWYLQ-SECBINFHSA-N	185.223	0.910	0	50	ACAA	
CC(C)n1cc(C[C@H](C)O)nn1	536957416	JRACIMISJNKUEV-ZETCQYMHSA-N	169.228	0.782	0	50	ACAA	
CC1(C)COc2cc(CN)nn2C1	606242802	VCZXFFHZIKYBOM-UHFFFAOYSA-N	181.239	0.760	0	50	ACAA	
C=CC(=O)NCc1cccc(OC)n1	791342395	ZVMGQQUPDMKRQG-UHFFFAOYSA-N	192.218	0.892	0	50	ACAA	
N[C@H](C1CC1)[C@@]1(O)CCCOCC1	958527710	FDDWHPHDRPMRFC-NXEZZACHSA-N	185.267	0.655	0	50	ACAA	
N[C@H]1C[C@@H](CCC(=O)O)C1	1535644795	PGMDZASUISLECW-OLQVQODUSA-N	143.186	0.589	0	50	ACAA	
COC[C@@H]1CN=C(NC2CC(C)C2)N1	1776004283	PUYGTPMXKNDZHM-HACHORDNSA-N	197.282	0.349	0	50	ACAA	
NC1(CO)CCCC1	154791	PDNZJLMPXLQDPL-UHFFFAOYSA-N	115.176	0.250	0	50	ACAA	in-vitro
Cc1cc(C=O)n(C)n1	158734	JWYFGNVBKRJGTN-UHFFFAOYSA-N	124.143	0.541	0	50	ACAA	in-vitro
CC(=O)N[C@@H](O)C(=O)c1cccs1	190711	CMFKKNPWGIDVLS-QMMMGPOBSA-N	199.231	0.385	0	50	ACAA	
O=C(O)[C@@H]1Cc2ccc(O)cc2CN1	4202494	HIKCRLDSCSWXML-VIFPVBQESA-N	193.202	0.491	0	50	ACAA	in-vitro
CSc1nc(=O)[nH]cc1C	5691126	OWKFQGDPRUUKOJ-UHFFFAOYSA-N	156.210	0.800	0	50	ACAA	
CCCC(=O)N[C@@H]1CCSC1=O	6396390	IMJUOGHALGXOSS-ZCFIWIBFSA-N	187.264	0.935	0	50	ACAA	
NCC(=O)NC1CCCC1	11956602	BHRVKIXDBWVUEH-UHFFFAOYSA-N	142.202	0.004	0	50	ACAA	in-vitro
O=Cc1cccc2ncnn12	30677870	DTAPWKGEDZQFBL-UHFFFAOYSA-N	147.137	0.542	0	50	ACAA	in-vitro
COC(=O)[C@H]1CNC[C@@H](C)C1	39088040	HJPYJRXRHXOATI-NKWVEPMBSA-N	157.213	0.405	0	50	ACAA	in-vitro
COC(=O)/C=C/c1cccnc1N	39961297	UPFAVCSTPFQWCW-SNAWJCMRSA-N	178.191	0.850	0	50	ACAA	in-vitro
O=C(O)c1cnc2nccn2c1	82404718	IRCKAWIBTUJQID-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
COC(=O)c1cc2c(O)cnnc2[nH]1	167158206	XQPIHCJCVMUUNB-UHFFFAOYSA-N	193.162	0.450	0	50	ACAA	
CN(C)C(=O)[C@@H](CO)c1ccccc1	238309750	NZEZYCMMBLIPHG-JTQLQIEISA-N	193.246	0.851	0	50	ACAA	
O=C(O)C(F)(F)[C@@H]1CCNC1	257832576	ABARNWJWQOCSTO-SCSAIBSYSA-N	165.139	0.316	0	50	ACAA	
N[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12	584880006	VCSMEGCTNQNUCY-IMFYSGRJSA-N	123.199	0.990	0	50	ACAA	
O=C(O)COc1ccsn1	642882338	TXSSFUAQFNUBSH-UHFFFAOYSA-N	159.166	0.607	0	50	ACAA	
NC[C@@H]1C[C@H]2C[C@@H]1C[C@H]2O	1775955872	PTRZPHQMROJFPI-OOJXKGFFSA-N	141.214	0.352	0	50	ACAA	
NCc1cccnc1	1944	HDOUGSFASVGDCS-UHFFFAOYSA-N	108.144	0.540	0	50	ACAA	world
O[C@@H]1CCC[C@@H](O)C1	394652	RLMGYIOTPQVQJR-PHDIDXHHSA-N	116.160	0.282	0	50	ACAA	in-vitro
COc1ccc2c(c1)C(=O)C(=O)N2	2007434	DMHGXMPXHPOXBF-UHFFFAOYSA-N	177.159	0.830	0	50	ACAA	in-vitro
CCCCNC(=O)[C@@H](N)C(C)C	11958264	YILIABNPUAXNQY-QMMMGPOBSA-N	172.272	0.886	0	50	ACAA	
COc1ccnc(C=O)c1	14983178	UEVABMBUZNGYQI-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
CCO[C@H](C)CNC	21953265	KJTUSBFXQJSKIW-ZCFIWIBFSA-N	117.192	0.631	0	50	ACAA	in-vitro
COC(=O)C12CC(C(=O)O)(C1)C2	34592660	UJZHYIMESNWEQA-UHFFFAOYSA-N	170.164	0.414	0	50	ACAA	in-vitro
CN1C(=O)C(=O)c2cccc(F)c21	36473448	XWTUHLYJQKEZSI-UHFFFAOYSA-N	179.150	0.985	0	50	ACAA	in-vitro
NC12CCC(O)(CC1)CC2	39118737	XOWRJAXBYGZUQY-UHFFFAOYSA-N	141.214	0.783	0	50	ACAA	
CCO[C@H](C)OC1COC1	39409614	NXPNJCAIEXYHOZ-LURJTMIESA-N	146.186	0.784	0	50	ACAA	
CC1(C(N)=O)C=CCC=C1	43198597	HGDVLIJWQCVYQX-UHFFFAOYSA-N	137.182	0.994	0	50	ACAA	
O=C1CC2(CCNCC2)CCN1	71477668	IAXNSRPALMNQBY-UHFFFAOYSA-N	168.240	0.266	0	50	ACAA	
CN1CCC[C@@H]2NCCC[C@H]21	148847963	TYDLYZLEIVJSSX-DTWKUNHWSA-N	154.257	0.833	0	50	ACAA	
NC[C@@]1(c2ccccc2)COCCO1	149548037	IUSHZEZOKQKYCP-NSHDSACASA-N	193.246	0.887	0	50	ACAA	
O=[SH](=O)c1ccccc1	150345494	XYUAXZDQSDTCHO-UHFFFAOYSA-N	142.179	0.657	0	50	ACAA	
CN1C[C@]2(CCCNC2)CC1=O	212341990	NVADBDJZYQWMGW-SECBINFHSA-N	168.240	0.218	0	50	ACAA	
N[C@@H]1C[C@H]2CCCCN2C1=O	231482120	CTOCEGHPUJTFQT-RNFRBKRXSA-N	154.213	0.099	0	50	ACAA	
COCCCn1nccc1C=O	238854212	MWHISNHTBZWDRM-UHFFFAOYSA-N	168.196	0.732	0	50	ACAA	in-vitro
C[C@@H]1CN(C)CC[C@H]1N1CCNCC1	242728126	YUGJABFUFIIICU-GHMZBOCLSA-N	197.326	0.232	0	50	ACAA	
C[C@H](N)c1nnc(CO)s1	1857780843	VBGSMVJJVIVMRR-VKHMYHEASA-N	159.214	0.050	0	50	ACAA	
CC1(C)C[C@H]1C(N)=O	158273	YBZQRYWKYBZZNT-BYPYZUCNSA-N	113.160	0.518	0	50	ACAA	
O=c1[nH]c2cccc(F)c2c(=O)o1	169825	VAAIGNBVENPUEI-UHFFFAOYSA-N	181.122	0.620	0	50	ACAA	in-vitro
CO[C@@H]1CC[C@H](OC)O1	388578	GFISDBXSWQMOND-OLQVQODUSA-N	132.159	0.742	0	50	ACAA	in-vitro
CC1=CC(=O)O[C@@H]1CC(=O)O	902086	GXEVIPDDAUJTCF-RXMQYKEDSA-N	156.137	0.333	0	50	ACAA	in-vitro
CC[C@@H](C)NC(C)=O	1599028	FILVHGGOUFZULB-RXMQYKEDSA-N	115.176	0.921	0	50	ACAA	
CCCNCCCN	1655626	OWKYZAGJTTTXOK-UHFFFAOYSA-N	116.208	0.335	0	50	ACAA	
O=C1CNC(=O)c2ccccc2N1	2155406	AZHGGDCFQPMANU-UHFFFAOYSA-N	176.175	0.369	0	50	ACAA	in-vitro
CNCc1ccnn1C	2559431	CHGIPIYKGPNYKT-UHFFFAOYSA-N	125.175	0.140	0	50	ACAA	in-vitro
NC(=O)c1ccc(NCC(=O)O)cc1	2565646	VYFGVOMFCZSJPI-UHFFFAOYSA-N	194.190	0.282	0	50	ACAA	in-vitro
OC[C@@H]1COc2ccccc2O1	3860493	GWQOQQVKVOOHTI-SSDOTTSWSA-N	166.176	0.819	0	50	ACAA	in-vitro
CN1C(=O)N=NC1=O	4529566	XRYKNRLGZZNWEE-UHFFFAOYSA-N	113.076	0.624	0	50	ACAA	in-vitro
C[C@@H]1[C@H](O)C2CCN1CC2	4787685	VLJPCCPJHQAAQB-SVRRBLITSA-N	141.214	0.461	0	50	ACAA	
COC(=O)c1nccn1C	11730745	HEHAQSPPEDVSHC-UHFFFAOYSA-N	140.142	0.207	0	50	ACAA	
N[C@H]1Cc2ccccc2NC1=O	12377413	ANZIRVOGVJLJHE-ZETCQYMHSA-N	162.192	0.509	0	50	ACAA	in-vitro
O=C(O)CCN1CCCO1	19089885	XCUWGBCLMIVMOV-UHFFFAOYSA-N	145.158	0.098	0	50	ACAA	in-vitro
C[C@]1(O)CCCC[C@H]1CN	32098962	WZVYVHUIYKLCBC-YUMQZZPRSA-N	143.230	0.886	0	50	ACAA	
COCc1ncc[nH]1	34440901	WBQTVZALNOJHNB-UHFFFAOYSA-N	112.132	0.556	0	50	ACAA	in-vitro
CCOC(=O)c1nccc(N)n1	39383964	YHDZCFILDSOJRF-UHFFFAOYSA-N	167.168	0.236	0	50	ACAA	in-vitro
CCOC(=O)[C@H](N)Cc1ccncc1	97116496	PGLHBDYDTHKWNM-SECBINFHSA-N	194.234	0.515	0	50	ACAA	in-vitro
N[C@@H]1C[C@H]2CC[C@H]12	143614735	GXYVVNBJMUBALU-NGJCXOISSA-N	97.161	0.744	0	50	ACAA	
CO[C@@H](C(=O)O)c1cnn(C)c1	147859956	SSKZHTJPMHEWFU-ZCFIWIBFSA-N	170.168	0.192	0	50	ACAA	in-vitro
Cc1conc1CC(=O)O	169244473	VHJFFOFGFBUERY-UHFFFAOYSA-N	141.126	0.610	0	50	ACAA	
C[C@@H]1C[C@@H]2CNC[C@H]21	200214428	QDGXELOERUPVID-QYNIQEEDSA-N	111.188	0.862	0	50	ACAA	
NCc1nccc(C(F)F)n1	212066502	YXROJOOOHOQOTN-UHFFFAOYSA-N	159.139	0.873	0	50	ACAA	in-vitro
C[C@H]1C[C@H](CC(=O)O)CN1	220040129	KWMUNJBQKNUYKO-NTSWFWBYSA-N	143.186	0.459	0	50	ACAA	
CC1(C)C(=O)N[C@@H]1[C@@H]1CCCO1	225513507	KCWKDTDNBYOHTJ-NKWVEPMBSA-N	169.224	0.690	0	50	ACAA	in-vitro
NCc1cc(C(N)=O)c2n1CCCC2	685939225	TVUJCVOGCFAQGN-UHFFFAOYSA-N	193.250	0.382	0	50	ACAA	
N[C@@H]1C[C@@H]2C[C@H](C(=O)O)C[C@H]21	685945617	KFJMFKYYEAIWQF-VWDOSNQTSA-N	155.197	0.444	0	50	ACAA	
C=CC(=O)N1CC[C@@H](n2ccnn2)C1	863970136	BBWKUAASPUHCPT-MRVPVSSYSA-N	192.222	0.238	0	50	ACAA	
Nc1cccc2c1[C@H]1O[C@H]2[C@@H](O)[C@H]1O	1857783514	VFWGJZXWZVQIOA-SGIHWFKDSA-N	193.202	0.117	0	50	ACAA	
COC[C@]12CNC[C@H]1CCO2	1857783546	XQRDAJSZZBOODP-HTQZYQBOSA-N	157.213	0.011	0	50	ACAA	
CC(C)C[C@@H](N)CC(=O)O	170352	MLYMSIKVLAPCAK-ZCFIWIBFSA-N	145.202	0.835	0	50	ACAA	in-vitro
N[C@@H](C(=O)O)c1ccccc1F	388690	CGNMJIBUVDGMIY-SSDOTTSWSA-N	169.155	0.910	0	50	ACAA	biogenic,in-vivo
O[C@@H]1CS[C@H](O)CS1	1691984	YUIOPHXTILULQC-IMJSIDKUSA-N	152.240	0.103	0	50	ACAA	endogenous,in-man
CCOC(=O)[C@@H]1O[C@@H]1C	2016528	VYXHEFOZRVPJRK-RFZPGFLSSA-N	130.143	0.337	0	50	ACAA	
CNCc1cccc(N)c1	2558205	HBLPYXIZPMDWIO-UHFFFAOYSA-N	136.198	0.988	0	50	ACAA	in-vitro
C[C@H]1N[C@H](C(=O)O)CS1	3139036	FHTPNEYXMGZOSH-IMJSIDKUSA-N	147.199	0.122	0	50	ACAA	in-vitro
COc1ccc([C@@H](N)C(=O)O)cc1	4202290	GXUAKXUIILGDKW-MRVPVSSYSA-N	181.191	0.780	0	50	ACAA	biogenic,in-vitro
O=C(O)c1cocc1C(=O)O	4759600	SYLAFCZSYRXBJF-UHFFFAOYSA-N	156.093	0.676	0	50	ACAA	in-vitro
Cc1nnc(C)n1C1CCNCC1	12955413	XBPPPXAGUDHXJQ-UHFFFAOYSA-N	180.255	0.819	0	50	ACAA	in-vitro
Cc1ncc(C(=O)O)cn1	14593173	NMGIXZFBQPETOK-UHFFFAOYSA-N	138.126	0.483	0	50	ACAA	in-vitro
Cc1cc(O)n2nc(S)nc2n1	16283418	JSCQJLOMOBRWOJ-UHFFFAOYSA-N	182.208	0.427	0	50	ACAA	
C1CC[C@@H](CN2CCOCC2)NC1	19435254	CTJYUVGVMCELLF-JTQLQIEISA-N	184.283	0.461	0	50	ACAA	in-vitro
CCCOCCN1CCNCC1	19850317	APOQIEHTCZYMIW-UHFFFAOYSA-N	172.272	0.318	0	50	ACAA	in-vitro
C[C@H](N)c1ncccn1	20441619	GVPDKCZQAZOFJX-YFKPBYRVSA-N	123.159	0.496	0	50	ACAA	
O=C1O[C@@H]2C=C[C@H](O)[C@@H]3CC=C[C@@H]1[C@H]23	25625932	VTDYBGTVRNKWAL-SQXHDICFSA-N	192.214	0.651	0	50	ACAA	
Nc1cncnc1Cl	37594042	LHGMCUVJFRBVBH-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
N[C@@H](CO)c1cccc(O)c1	38124678	CMKYFDIMOOWZGH-QMMMGPOBSA-N	153.181	0.384	0	50	ACAA	
CNC(=O)c1ccc(O)c(OC)c1	44127016	RKXKSZGILNYOAQ-UHFFFAOYSA-N	181.191	0.760	0	50	ACAA	
Cn1cnc(N)c1	72190649	JABBOSBXQIXTPB-UHFFFAOYSA-N	97.121	0.002	0	50	ACAA	in-vitro
Cc1nc(N)cnc1C(=O)O	238552052	SXZZJZZGNRHGHW-UHFFFAOYSA-N	153.141	0.065	0	50	ACAA	
CCOC(=O)[C@]1(F)[C@H]2C[C@H](N)C[C@H]21	255190831	ZUQKXXIHAPJOLT-CNRNCBFVSA-N	187.214	0.625	0	50	ACAA	
CCOC(=O)c1nnc(NC2CC2)o1	260326786	FIWLCJZABNRBSE-UHFFFAOYSA-N	197.194	0.821	0	50	ACAA	
OC[C@H]1CCC2(CCOCC2)CN1	521399766	KUXXUJMUFVDZEH-SECBINFHSA-N	185.267	0.528	0	50	ACAA	
C[C@@H]1C[C@H]1CNC(=O)[C@H]1COCCO1	642375454	OVHVSLKZNUKIAH-HRDYMLBCSA-N	199.250	0.174	0	50	ACAA	
Cn1ccnc1C(=O)N1CC=CC1	866045625	NWYUVLOVLJOXEZ-UHFFFAOYSA-N	177.207	0.432	0	50	ACAA	
C=CC(=O)OC[C@H]1CCCO1	155099	YNXCGLKMOXLBOD-SSDOTTSWSA-N	156.181	0.895	0	50	ACAA	in-vitro
O=C(O)COc1ccccc1C(=O)O	157008	JLLXSRLEXBECPY-UHFFFAOYSA-N	196.158	0.848	0	50	ACAA	
Cn1cc(C(=O)O)ccc1=O	402427	RGZCKPXTNJAWMR-UHFFFAOYSA-N	153.137	0.084	0	50	ACAA	biogenic,in-vitro
Cn1c(NN)nc2ccccc21	1447049	LKMYQGVYVQZJST-UHFFFAOYSA-N	162.196	0.859	0	50	ACAA	in-vitro
Cc1cc2[nH]c(=O)[nH]c2cc1N	1606424	ZCXIPVIGYBHUTQ-UHFFFAOYSA-N	163.180	0.747	0	50	ACAA	
COC(=O)Cc1csc(N)n1	2028787	XTQKFBGFHDNUFY-UHFFFAOYSA-N	172.209	0.441	0	50	ACAA	in-vitro
CCSCCN	2146714	HJCTVUWPHAZTLI-UHFFFAOYSA-N	105.206	0.698	0	50	ACAA	in-vitro
COC(=O)c1cnccc1N	3880839	OCARFFAPQGYGBP-UHFFFAOYSA-N	152.153	0.450	0	50	ACAA	in-vitro
Cc1cc(C)n(C(=N)N)n1	4286592	GAZRNXIMWKZADY-UHFFFAOYSA-N	138.174	0.242	0	50	ACAA	in-vitro
CO[C@@H]1CC[C@@H]2N=C(N)S[C@@H]2C1	5022488	OLNCYHQZQCNBQH-DSYKOEDSSA-N	186.280	0.984	0	50	ACAA	
c1ccc(-c2nnn[nH]2)cc1	8461926	MARUHZGHZWCEQU-UHFFFAOYSA-N	146.153	0.867	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](C)CN	13355647	XBEVGFLLWVWHCF-YFKPBYRVSA-N	131.175	0.144	0	50	ACAA	in-vitro
Nc1nccc2[nH]cnc12	18188160	UHUHBFMZVCOEOV-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C[C@H](C)CCN1	21986451	GHBNOCBWSUHAAA-HTQZYQBOSA-N	171.240	0.938	0	50	ACAA	in-vitro
CC(C)N1CC[C@H](N)C1	22942078	SYMMPPWYYXRLJX-ZETCQYMHSA-N	128.219	0.428	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@H]2C=C[C@@H]1O2	36067562	HLZLZWREBWOZCZ-SRQIZXRXSA-N	140.138	0.415	0	50	ACAA	
CC[C@@H](C)[C@H](N)C(=O)OC	55045540	YXMMTUJDQTVJEN-RITPCOANSA-N	145.202	0.533	0	50	ACAA	
O=C(O)c1cnc2c[nH]nc2c1	84308543	VATYKCRPUNUKSE-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	in-vitro
CCN1CCC[C@@H]1CNC(=O)NC	135892718	SXIWPRRVNKTRHH-MRVPVSSYSA-N	185.271	0.400	0	50	ACAA	
CO[C@@H](Cc1ccccc1)C(N)=O	141884835	KDGZAGKHHIMYJI-VIFPVBQESA-N	179.219	0.729	0	50	ACAA	
O=C(O)[C@@H]1CCC[C@@H]1c1nc[nH]n1	160652248	CMNUXWPFGKPAKD-NTSWFWBYSA-N	181.195	0.773	0	50	ACAA	
C[C@@H]1CNCCC[C@@]1(C)O	248081944	QKUWXLWUGJTCSX-HTQZYQBOSA-N	143.230	0.757	0	50	ACAA	
COC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@H]2N	306484203	HMSNDRWYYNZIOH-JQCXWYLXSA-N	183.251	0.923	0	50	ACAA	
OC[C@@]12CCNC[C@H]1C2(F)F	307387749	FCBIOWUGSABRIA-RITPCOANSA-N	163.167	0.224	0	50	ACAA	
NC[C@@H]1C[C@H]2CCC[C@H]2O1	584883707	IGFFNPSUQAREPD-GJMOJQLCSA-N	141.214	0.903	0	50	ACAA	
Nc1cnc(Cl)nc1N	1677559	QDUJVEOOSNUDDW-UHFFFAOYSA-N	144.565	0.294	0	50	ACAA	in-vitro
CC(=O)OCC[C@H](C)OC(C)=O	1694397	MPAGVACEWQNVQO-LURJTMIESA-N	174.196	0.891	0	50	ACAA	
OCc1ccccc1-n1cncn1	2563834	WCTYAARJJYHAHF-UHFFFAOYSA-N	175.191	0.760	0	50	ACAA	
Nc1ncc2c(n1)CCCC2=O	4342570	ZXWJMLMXKMSYTP-UHFFFAOYSA-N	163.180	0.578	0	50	ACAA	in-vitro
C[C@H]1CCC(=O)N1	5020089	YVIVRJLWYJGJTJ-BYPYZUCNSA-N	99.133	0.285	0	50	ACAA	in-vitro
N=c1c[n+](CCc2ccccc2)[nH]o1	6223036	NXCMSRCNEXDURD-UHFFFAOYSA-N	190.226	0.617	0	50	ACAA	
Cn1nc(O)c2ccccc2c1=O	8931695	RDVYNYHUUGFVQN-UHFFFAOYSA-N	176.175	0.639	0	50	ACAA	in-vitro
COC(=O)c1cc(N)cc(O)c1	12370906	DMNGQQIFOZYIRA-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	in-vitro
C[C@H]1CN[C@H](C)CO1	20282316	RPSYMAMREDJAES-RITPCOANSA-N	115.176	0.383	0	50	ACAA	in-vitro
C[C@@H]1NC(C)(C)CO1	32250389	NLUVWKFUEKKXTB-RXMQYKEDSA-N	115.176	0.731	0	50	ACAA	
O=C1CN(Cc2ccccc2)C1=O	34618246	HBWNSGWWMJJECM-UHFFFAOYSA-N	175.187	0.598	0	50	ACAA	
COC(=O)c1csc(C=O)n1	34809084	MYVFZBRIMAKBEP-UHFFFAOYSA-N	171.177	0.742	0	50	ACAA	
C[C@@H](CO)N1CCCC1	34925162	OIINYTXPBGXEEH-ZETCQYMHSA-N	129.203	0.463	0	50	ACAA	
O=C(O)C(=O)CC(=O)c1cccs1	38804712	MWRKICQKTVHQBI-UHFFFAOYSA-N	198.199	0.975	0	50	ACAA	
C[C@H](N)c1c[nH]cn1	39132791	ZHELUGTZRQNNNL-BYPYZUCNSA-N	111.148	0.429	0	50	ACAA	in-vitro
Cc1cc(=O)n(C)c(C)n1	71773694	DGWISBUXQOTURD-UHFFFAOYSA-N	138.170	0.397	0	50	ACAA	
COC(=O)c1ncc(C)cn1	95093285	WBEDYPRLVFMBSD-UHFFFAOYSA-N	152.153	0.572	0	50	ACAA	in-vitro
CNC(=O)c1cc(C)cc(N)c1	131926120	HRADFDJDRNOOCL-UHFFFAOYSA-N	164.208	0.937	0	50	ACAA	
OCC1(Br)CC1	140181784	WKFDDISTWXHCAW-UHFFFAOYSA-N	151.003	0.906	0	50	ACAA	in-vitro
C/C(O)=C/CN	146126645	CTTZQHOIFRRGGP-RQOWECAXSA-N	87.122	0.407	0	50	ACAA	
C[C@]1(C(=O)O)CCC(=O)N1C1CC1	218776089	MROMYCSOSHTFJC-SECBINFHSA-N	183.207	0.615	0	50	ACAA	biogenic
NC[C@@]1(F)CC[C@H](C(=O)O)C1	258617307	WJYKYHGCJYGWDL-CAHLUQPWSA-N	161.176	0.538	0	50	ACAA	
COC(=O)[C@H]1CCn2c(C)nnc2C1	259862982	SPJBFMCXNCZLOS-ZETCQYMHSA-N	195.222	0.322	0	50	ACAA	
C1OC[C@H]2[C@@H]1[C@@H]1CNC[C@H]12	521399603	LIIAQGIQXMCMMB-XUTVFYLZSA-N	139.198	0.098	0	50	ACAA	
C=CC(=O)N[C@H](C)C1=CCN(C)CC1	585086891	NHRBHONHFNEQQC-SECBINFHSA-N	194.278	0.939	0	50	ACAA	
NC12CC(N3CCCCC3=O)(C1)C2	885381439	GQYLVZOFTLIIOF-UHFFFAOYSA-N	180.251	0.633	0	50	ACAA	
C=CC(=O)N1CCC[C@H]1CC(=O)OC	1356520149	HVKOICVGMRUURN-QMMMGPOBSA-N	197.234	0.727	0	50	ACAA	
C=CC(=O)N1CC[C@@H](C(=O)O)C1(C)C	1776003301	IEQPZCFATCHZKH-ZETCQYMHSA-N	197.234	0.884	0	50	ACAA	
FC(F)C1=NO[C@@]2(CCNC2)C1	1857780012	TXSNHAFQSWWHKA-ZETCQYMHSA-N	176.166	0.760	0	50	ACAA	
OCC(CO)Cc1ccccc1	401227	LODRGECCKZZTEQ-UHFFFAOYSA-N	166.220	0.830	0	50	ACAA	
COC(=O)[C@H](O)[C@@H](O)c1ccccc1	403250	IXDRYSIPXMREGK-DTWKUNHWSA-N	196.202	0.254	0	50	ACAA	
C[C@H](O)CNC(=O)OC(C)(C)C	2541629	YNJCFDAODGKHAV-LURJTMIESA-N	175.228	0.892	0	50	ACAA	in-vitro
Cc1cc(C=O)no1	3880794	OCOCVXUEFWNRJU-UHFFFAOYSA-N	111.100	0.796	0	50	ACAA	in-vitro
NC(=S)C1CCOCC1	14989007	ZUONFEFOQCUTDW-UHFFFAOYSA-N	145.227	0.699	0	50	ACAA	in-vitro
CNc1nc(OC)ccc1N	16125044	ATCBPVDYYNJHSG-UHFFFAOYSA-N	153.185	0.714	0	50	ACAA	in-vitro
O=C(O)[C@H]1NC2CCC1CC2	20286051	YDIUZWIFYIATRZ-AHXFUIDQSA-N	155.197	0.602	0	50	ACAA	in-vitro
CC(C)C[C@@](C)(O)C(=O)O	34454412	CWMPKCMFWTVVMX-SSDOTTSWSA-N	146.186	0.868	0	50	ACAA	in-vitro
CC[C@@]1(C(=O)O)CCCN1	49584894	XLWGHTVXGZCNKN-ZETCQYMHSA-N	143.186	0.603	0	50	ACAA	in-vitro
COC(=O)[C@](C)(O)c1ccncc1	50974192	AXXKJSPVELYLBB-SECBINFHSA-N	181.191	0.462	0	50	ACAA	in-vitro
O=C1N[C@H]2C=C[C@H]3C=C[C@H]3[C@@H]12	71785461	GYPPRXMRVLHKHP-OOJXKGFFSA-N	147.177	0.473	0	50	ACAA	
Oc1cccc2c1nnc1ncnn12	72406622	LVCSNZAZNGNQQT-UHFFFAOYSA-N	187.162	0.378	0	50	ACAA	
O=C1CC(=O)CC(C(=O)O)C1	100014505	MCGPFJGIBKPQGO-UHFFFAOYSA-N	156.137	0.009	0	50	ACAA	
N[C@@]1(C(=O)O)C[C@H]2CC[C@H]1C2	100061107	MPUVBVXDFRDIPT-HAFWLYHUSA-N	155.197	0.589	0	50	ACAA	in-vitro
CC(C)(O)[C@H](F)CN	149559952	QNFKDKWENVIYDB-SCSAIBSYSA-N	121.155	0.054	0	50	ACAA	in-vitro
C#CCC(C)(C)N	164693392	ZAPAQFJLEIQNEX-UHFFFAOYSA-N	97.161	0.747	0	50	ACAA	
Nc1ccc2c(c1)C[C@@H](C(=O)O)N2	238613722	BMMNGJPLYLMPAC-QMMMGPOBSA-N	178.191	0.690	0	50	ACAA	
CCc1c(OC)c(=O)ccn1O	725350749	YBGCWTIWOGVXPD-UHFFFAOYSA-N	169.180	0.657	0	50	ACAA	
Cc1ccc(C(N)=O)cn1	39575	IJXDURUAYOKSIS-UHFFFAOYSA-N	136.154	0.489	0	50	ACAA	in-vitro
O=C(O)c1cnn2cccnc12	2288131	HNYVPKNVKSTVJO-UHFFFAOYSA-N	163.136	0.428	0	50	ACAA	in-vitro
N=C(N)c1ccc(CN)cc1	4202450	CHOGNBXWAZDZBM-UHFFFAOYSA-N	149.197	0.429	0	50	ACAA	in-vitro
O=C(O)CF	4658594	QEWYKACRFQMRMB-UHFFFAOYSA-N	78.042	0.041	0	50	ACAA	in-vitro
CCOC(OCC)C(=N)N	5066787	KDPBTKVANKRYFT-UHFFFAOYSA-N	146.190	0.321	0	50	ACAA	in-vitro
Oc1ccc(C2=NCCN2)cc1	16123857	NPDVQVNFWYFKNU-UHFFFAOYSA-N	162.192	0.742	0	50	ACAA	
COC(CCCN(C)C)OC	16696704	WDZKKBDOGYBYBG-UHFFFAOYSA-N	161.245	0.947	0	50	ACAA	in-vitro
NCCCc1csc(N)n1	19089082	IOXZFXWMILDPTH-UHFFFAOYSA-N	157.242	0.617	0	50	ACAA	
CCn1ncnc1C=O	19092868	IGMKFRWHQLJAJS-UHFFFAOYSA-N	125.131	0.111	0	50	ACAA	in-vitro
C[C@@H]1CCNCC1=O	21987918	DBNFGZAIYRBSIE-RXMQYKEDSA-N	113.160	0.185	0	50	ACAA	
CC1=CC2=NC[C@@H](O)CN2C=C1	100612860	XQLHYHNIRQARDR-MRVPVSSYSA-N	164.208	0.535	0	50	ACAA	biogenic
COC(=O)c1ccc(OC)c(N)n1	113277096	LLSMWTSTUZFKJT-UHFFFAOYSA-N	182.179	0.459	0	50	ACAA	in-vitro
C[Si](C)(C)c1ccc[nH]c1=O	238453277	CVDXZLSEGNNOIC-UHFFFAOYSA-N	167.284	0.920	0	50	ACAA	
O=C(O)[C@H]1CCc2nncn2CC1	307381416	ZIEDBEUNEFOFHY-LURJTMIESA-N	181.195	0.315	0	50	ACAA	
CNS(=O)(=O)c1sccc1F	307499567	RDOQFERHCQXCCX-UHFFFAOYSA-N	195.240	0.795	0	50	ACAA	
Nc1ccnc2cc(C(=O)O)cnc12	498047792	SIBGFQQJXJFIFV-UHFFFAOYSA-N	189.174	0.910	0	50	ACAA	
O=C(O)C[C@H]1CC2(CCNCC2)CO1	721846098	JVCOPLKEOYWGCB-QMMMGPOBSA-N	199.250	0.620	0	50	ACAA	
CC[C@@H](N)[C@]1(O)CCCOCC1	958527700	FAOABVRWAYXZIG-BDAKNGLRSA-N	173.256	0.655	0	50	ACAA	
CO[C@H]1CCNC2(CC2)C1	1857783906	MHGFAYQHXSQDIS-ZETCQYMHSA-N	141.214	0.917	0	50	ACAA	
O=C1N[C@H]2C=C[C@@H]1C2	158453	DDUFYKNOXPZZIW-UHNVWZDZSA-N	109.128	0.061	0	50	ACAA	in-vitro
Nc1ccc(C(=O)O)cn1	334127	ZCIFWRHIEBXBOY-UHFFFAOYSA-N	138.126	0.362	0	50	ACAA	in-vitro
O=C(O)c1cc[n+]([O-])cc1	406920	QCWTWMJMLSKQCJ-UHFFFAOYSA-N	139.110	0.018	0	50	ACAA	
CC(=O)[C@@H](C)F	2386513	LJOQCXPELWJBRK-GSVOUGTGSA-N	90.097	0.933	0	50	ACAA	in-vitro
NNc1nccs1	2555415	BTWNEJOURYOHME-UHFFFAOYSA-N	115.161	0.429	0	50	ACAA	
N[C@H](C(=O)O)c1cccnc1	4202359	WJKDJKGHCRHSLB-LURJTMIESA-N	152.153	0.166	0	50	ACAA	biogenic,in-vitro
C[C@H](N)C(=O)NC(C)(C)C	11957980	GFAYBPQOURTWMC-YFKPBYRVSA-N	144.218	0.248	0	50	ACAA	in-vitro
Nc1nnc(C2CCC2)o1	19396777	XJOJXINBSJBDHU-UHFFFAOYSA-N	139.158	0.919	0	50	ACAA	in-vitro
NC(CF)CF	34101086	IYNBZJOPPCLQGM-UHFFFAOYSA-N	95.092	0.253	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21	34540337	WTXWGJHLNCVWJH-APQOSEDMSA-N	168.192	0.775	0	50	ACAA	
CC(C)(C)OC(=O)CO	36455590	WINGEFIITRDOLJ-UHFFFAOYSA-N	132.159	0.320	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](C)CNC	43612408	OBUSVPFFSXYBDT-LURJTMIESA-N	145.202	0.405	0	50	ACAA	in-vitro
N[C@H](CC1CCC1)C(=O)O	43898874	SRGOJUDAJKUDAZ-ZCFIWIBFSA-N	143.186	0.589	0	50	ACAA	
O=C(O)c1cc2n(n1)CCCC2=O	67172844	BTXPQDNIJCRMTQ-UHFFFAOYSA-N	180.163	0.558	0	50	ACAA	in-vitro
C[C@@H](C(=O)O)[C@H]1CCCNC1	71773430	SYAXBEMNIXCDBQ-RQJHMYQMSA-N	157.213	0.707	0	50	ACAA	
CCOC(=O)[C@@H]1CC12CCNCC2	115751027	MSYHIJNSNXQIQS-QMMMGPOBSA-N	183.251	0.939	0	50	ACAA	
O=C1OC[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]12	136936324	KIAQKKYOUVIGII-VWDOSNQTSA-N	152.149	0.113	0	50	ACAA	
CN1CC[C@]1(C)CO	150088785	ZVFPVBUHJDAHNO-ZCFIWIBFSA-N	115.176	0.073	0	50	ACAA	
CCC(CC)[C@H](N)C1(O)COC1	958528324	MRVFPVPCNKZPCD-QMMMGPOBSA-N	173.256	0.511	0	50	ACAA	
CC1(C)[C@@H](C(=O)O)CCS1(=O)=O	1536219840	QKJIVBAQAREUAR-RXMQYKEDSA-N	192.236	0.284	0	50	ACAA	
COC(=O)C[C@H]1C[C@@H](N)CCO1	1772715987	GUBKIDZBROGCPG-NKWVEPMBSA-N	173.212	0.056	0	50	ACAA	
CN1CCN(c2ccc(N)cn2)CC1	167487	NZTCEWZBMOTKCJ-UHFFFAOYSA-N	192.266	0.416	0	50	ACAA	in-vitro
CCC(C(=O)O)C(=O)O	388046	UKFXDFUAPNAMPJ-UHFFFAOYSA-N	132.115	0.182	0	50	ACAA	endogenous,in-man
COCC(OC)OC	388404	DYOZNCVZPFIXLU-UHFFFAOYSA-N	120.148	0.252	0	50	ACAA	
CCN(CC)CCO	388479	BFSVOASYOCHEOV-UHFFFAOYSA-N	117.192	0.321	0	50	ACAA	endogenous,in-man
O=C(O)CN1CCCCC1	529593	VRDBIJCCXDEZJN-UHFFFAOYSA-N	143.186	0.557	0	50	ACAA	in-vitro
CC(=O)[C@@H]1CCCC1=O	1726108	OSWDNIFICGLKEE-LURJTMIESA-N	126.155	0.945	0	50	ACAA	in-vitro
CCCCn1ncc(O)c(OC)c1=O	2496959	UOSOSVNJLNBFFO-UHFFFAOYSA-N	198.222	0.758	0	50	ACAA	
Cc1cc(O)cc(O)n1	12406183	WKGSLYHMRQRARV-UHFFFAOYSA-N	125.127	0.801	0	50	ACAA	
CCC(CC)[C@@H](N)C(=O)O	14967102	IXLUUORVBOXZGB-ZCFIWIBFSA-N	145.202	0.835	0	50	ACAA	biogenic,in-vitro
Cc1cc(N)no1	16981047	FKPXGNGUVSHWQQ-UHFFFAOYSA-N	98.105	0.565	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C[C@@H]1CO	21984005	AOQBVPPEXCRXAW-RITPCOANSA-N	144.170	0.178	0	50	ACAA	biogenic,in-vitro
CCC[C@H](N)C(=O)NC(C)C	36872576	YEENMLDVUCFXMT-ZETCQYMHSA-N	158.245	0.638	0	50	ACAA	
CCOC(=O)/C=C1\CCCNC1	72482140	YTYRQDPJLVARKM-SOFGYWHQSA-N	169.224	0.859	0	50	ACAA	
O=C1NC(=O)[C@@H]2CC=CC[C@H]12	84397766	CIFFBTOJCKSRJY-OLQVQODUSA-N	151.165	0.225	0	50	ACAA	endogenous,in-man
NC1CC(CC(=O)O)C1	95743160	JZOKIDHQIVAHON-UHFFFAOYSA-N	129.159	0.198	0	50	ACAA	
C[C@@H]1CNC[C@@]1(C)C(=O)O	306905184	WGMNHEWFYKZQBE-IYSWYEEDSA-N	143.186	0.317	0	50	ACAA	
O=C(N[C@H]1C=CCCC1)c1cnn[nH]1	334210871	OPXRQXWBGNWXFF-ZETCQYMHSA-N	192.222	0.643	0	50	ACAA	
C=CC(=O)N1CCO[C@H](C2CC2)C1	695340976	KBVIJJOKPVREBA-VIFPVBQESA-N	181.235	0.810	0	50	ACAA	
COC(=O)C[C@H]1CC(F)(F)CN1	1857782041	IQILIDOBXWXRLN-YFKPBYRVSA-N	179.166	0.547	0	50	ACAA	
O=C1COc2ccc(C(=O)O)cc2N1	91923	CIYUDMUBYRVMLP-UHFFFAOYSA-N	193.158	0.716	0	50	ACAA	in-vitro
NCCc1n[nH]c(-c2ccccc2)n1	262700	FJGWIYGKBUMGKA-UHFFFAOYSA-N	188.234	0.973	0	50	ACAA	in-vitro
OC[C@H](O)COc1ccccc1F	398786	SJNWVWZUCJZLGK-ZETCQYMHSA-N	186.182	0.558	0	50	ACAA	
CC(=O)NC(C)(C)CC(=O)O	402309	WYOMFNVGVILWLN-UHFFFAOYSA-N	159.185	0.376	0	50	ACAA	
COC(=O)[C@@H](O)C(F)(F)F	2576920	ORNQCBRCAKLZDO-UWTATZPHSA-N	158.075	0.083	0	50	ACAA	in-vitro
CCOC(=O)c1cnoc1N	5175382	HKXQLDZBVOTKEJ-UHFFFAOYSA-N	156.141	0.434	0	50	ACAA	in-vitro
CCOC(=O)Cn1cccc1C=O	6658383	NFEOCQHLJMZYOF-UHFFFAOYSA-N	181.191	0.864	0	50	ACAA	in-vitro
Cc1ccc(C(=O)O)c(=O)n1C	8803703	VNVVNIRZCHXSGD-UHFFFAOYSA-N	167.164	0.392	0	50	ACAA	in-vitro
CCCC(=O)NC1CCN(C)CC1	16580787	CKEBCXOOFCUUNV-UHFFFAOYSA-N	184.283	0.997	0	50	ACAA	
CCOC(=O)C[C@@H](N)C(C)C	19089759	UEXXWHOBPJEQJJ-SSDOTTSWSA-N	159.229	0.923	0	50	ACAA	in-vitro
NCc1cnn2ccccc12	24728134	CUKKPJJAMSZCEC-UHFFFAOYSA-N	147.181	0.793	0	50	ACAA	in-vitro
c1cncc(OC2CNC2)c1	26007184	QTFWLMMAUAFUMN-UHFFFAOYSA-N	150.181	0.432	0	50	ACAA	in-vitro
CCCO[C@@H](C)CN	29865965	ZYSOCEMLXONWAC-LURJTMIESA-N	117.192	0.760	0	50	ACAA	in-vitro
COC(=O)[C@H](O)c1ccc(OC)cc1	32161155	RXVKSXZEZOODTF-SECBINFHSA-N	196.202	0.902	0	50	ACAA	
COc1cccnc1CO	33835585	RDXXAIGOEPIQPK-UHFFFAOYSA-N	139.154	0.583	0	50	ACAA	in-vitro
COc1ccc2[nH]ccc(=O)c2n1	34519079	SSMACLPPRSQXHH-UHFFFAOYSA-N	176.175	0.932	0	50	ACAA	in-vitro
Nc1nc(Br)n[nH]1	39089010	FSHPUEUAQIHNFD-UHFFFAOYSA-N	162.978	0.149	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@@H](C)N1CCNC=O	44126240	PUQQLNKMOHUADV-NXEZZACHSA-N	184.283	0.995	0	50	ACAA	
CC1CNC1	44559990	HTHMVKNHGOVITA-UHFFFAOYSA-N	71.123	0.226	0	50	ACAA	in-vitro
CC1(C)C[C@H](O)[C@H](CO)C1	45071481	WCLJXSYHQSBPIU-BQBZGAKWSA-N	144.214	0.776	0	50	ACAA	
COc1cnc(Cl)nc1N	72202829	ORUMXWAUZBTDLW-UHFFFAOYSA-N	159.576	0.721	0	50	ACAA	in-vitro
O=C(O)c1cccc2c1CNC2=O	82046865	QDZWVSYHCSDGDX-UHFFFAOYSA-N	177.159	0.628	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1[C@H]2CNC[C@H]21	100238625	LLYQBDZAXNIXQC-ZMONIFLSSA-N	155.197	0.015	0	50	ACAA	in-vitro
O=C(O)[C@H]1Cc2cccnc2N1	142553226	JSHWYMVQSPFANN-ZCFIWIBFSA-N	164.164	0.503	0	50	ACAA	
OC1CCN([C@@H]2CCCNCC2)CC1	160714215	YJVVGDWBXMRDDA-SNVBAGLBSA-N	198.310	0.585	0	50	ACAA	
CC1(C)C[C@H](N)CCS1(=O)=O	202836384	LUZLSDYWXYPARA-ZCFIWIBFSA-N	177.269	0.301	0	50	ACAA	
NC[C@@]1(C(=O)O)CC1(F)F	585672927	QFBUGPACSDATGF-SCSAIBSYSA-N	151.112	0.055	0	50	ACAA	
CC1(C)CN([C@@H]2CCNC2)C(=O)O1	1857783683	QGQAZVWZCDWLRP-SSDOTTSWSA-N	184.239	0.579	0	50	ACAA	
C[C@@H](CC(=O)O)n1cncn1	818922	AUBVNSHIGBWECH-YFKPBYRVSA-N	155.157	0.314	0	50	ACAA	
O=c1[nH]nc2ccccn12	2654018	LJRXNXBFJXXRNQ-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	in-vitro
COc1cc(N)ccc1OCC(N)=O	4710084	XDHGTHCYKRNJNH-UHFFFAOYSA-N	196.206	0.142	0	50	ACAA	
CCNCc1cn(C)nc1C	9306299	WIXGONMGSHBZFS-UHFFFAOYSA-N	153.229	0.838	0	50	ACAA	in-vitro
C[C@@H]1CCC[C@@H](CCO)N1	15781539	RLVLWHOXXDDCNY-SFYZADRCSA-N	143.230	0.899	0	50	ACAA	
c1cn(CC2CCNCC2)cn1	19089509	ZPCQDEWEJQHOJX-UHFFFAOYSA-N	165.240	0.883	0	50	ACAA	in-vitro
Cc1nc([C@H]2CCNC2)cc(=O)[nH]1	19285289	SGMNPZXHXHPCJA-ZETCQYMHSA-N	179.223	0.155	0	50	ACAA	
COc1cc(N)ccn1	19735879	SVEQHRSELNPKJJ-UHFFFAOYSA-N	124.143	0.672	0	50	ACAA	in-vitro
CC[C@@H](CN)N(C)C	23066195	QYMUENUCKRLOTB-LURJTMIESA-N	116.208	0.285	0	50	ACAA	in-vitro
CC(C)[C@H]1CNC[C@@H]1C(=O)O	33961447	NQULSPPHDFWDLL-RQJHMYQMSA-N	157.213	0.563	0	50	ACAA	in-vitro
COc1ccnnc1	34364879	NSGNREBTEFKPIL-UHFFFAOYSA-N	110.116	0.485	0	50	ACAA	in-vitro
CS(=O)(=O)CC[C@H]1CCCCN1	40449889	GXOZWSDGABKARV-MRVPVSSYSA-N	191.296	0.563	0	50	ACAA	in-vitro
CCNC(=O)OC1CCNCC1	71864395	JIYLLYLKTJCEEL-UHFFFAOYSA-N	172.228	0.485	0	50	ACAA	in-vitro
C[C@H](N)c1ncc(C(=O)O)s1	82400171	ZXTOHPCVEPZUIA-VKHMYHEASA-N	172.209	0.861	0	50	ACAA	in-vitro
Oc1n[nH]c2nc(Cl)ncc12	87493394	DHTQPJXESRTUGD-UHFFFAOYSA-N	170.559	0.712	0	50	ACAA	
O=C1CC[C@H]2CC[C@H]1N2	103537964	YCJKSIIIDRILDS-PHDIDXHHSA-N	125.171	0.470	0	50	ACAA	
O=C1CC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	104310950	VBSDCIBSTOWSCP-XYMMMQBSSA-N	162.188	0.967	0	50	ACAA	
OC1=CCOCC1	117041730	BEHDGYDRHXCXEX-UHFFFAOYSA-N	100.117	0.849	0	50	ACAA	
CCN(C)c1ccc(CN)nc1	122365218	XGEOBMNTSUAUCZ-UHFFFAOYSA-N	165.240	0.996	0	50	ACAA	
O=C1N[C@H](C(F)(F)F)CO1	166806229	AOOOOLXZRHYHCP-REOHCLBHSA-N	155.075	0.657	0	50	ACAA	
C[C@@]1(C(=O)O)CCC(=O)N1C1CC1	218776159	MROMYCSOSHTFJC-VIFPVBQESA-N	183.207	0.615	0	50	ACAA	biogenic
COC(=O)[C@@](O)(CN)c1ccccc1	218776808	UIFOWOCVQMAUBZ-SNVBAGLBSA-N	195.218	0.006	0	50	ACAA	
CC(C)C[C@H](N)[C@@]1(O)CCCOC1	958527726	FXNAWHBUNMXPOT-VHSXEESVSA-N	187.283	0.901	0	50	ACAA	
CC1(C)C[C@@H](N)[C@H]1O	1772717309	QYCHUZANHKSCQJ-RFZPGFLSSA-N	115.176	0.105	0	50	ACAA	
CC1(O)CCS(=N)(=O)CC1	1857781082	JYVGWCYTFRQUAH-UHFFFAOYSA-N	163.242	0.578	0	50	ACAA	
C[C@@]1(CN)CC=CCO1	1875275681	ULQHBEVXUNSHCC-ZETCQYMHSA-N	127.187	0.680	0	50	ACAA	
c1cocn1	2022896	ZCQWOFVYLHDMMC-UHFFFAOYSA-N	69.063	0.675	0	50	ACAA	in-vitro
CCn1cc(CO)cn1	2578416	GRNICTDYQNKYHH-UHFFFAOYSA-N	126.159	0.395	0	50	ACAA	in-vitro
Cc1ccn([C@@H](C)C(=O)O)n1	2731889	DITJIAJNAOGEPM-LURJTMIESA-N	154.169	0.837	0	50	ACAA	in-vitro
Cc1ocnc1C(=O)O	4960920	QIACATCUODRSLS-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
C[C@@H](CCO)N1CCOCC1	19092363	SKNVZWRSIWZAAB-QMMMGPOBSA-N	159.229	0.090	0	50	ACAA	in-vitro
CS(=O)(=O)c1ncccc1N	19439436	NGUYNIDMXTVYBP-UHFFFAOYSA-N	172.209	0.067	0	50	ACAA	in-vitro
CC1=C(O)C(=O)O[C@H]1C	22000195	UNYNVICDCJHOPO-BYPYZUCNSA-N	128.127	0.764	0	50	ACAA	endogenous,in-man
N[C@H]1CCN(c2cccnc2)C1	31992590	LVGMMVAWLISWJD-QMMMGPOBSA-N	163.224	0.619	0	50	ACAA	in-vitro
COC(=O)C[C@@H](N)C(C)C	34617681	VSYRRAKUNWIGRY-ZCFIWIBFSA-N	145.202	0.533	0	50	ACAA	in-vitro
Cc1ncc(C(=O)O)cc1N	39066228	KDQUXBVINRXSSD-UHFFFAOYSA-N	152.153	0.670	0	50	ACAA	in-vitro
CCC1(C(=O)O)CCNCC1	49584834	KXKKAGIATNDDON-UHFFFAOYSA-N	157.213	0.851	0	50	ACAA	in-vitro
NC[C@@H]1C[C@@H]2CC[C@H]1O2	67792732	HOGOLKHCHFSFKN-LYFYHCNISA-N	127.187	0.513	0	50	ACAA	
O=C1COC[C@@H](c2ccccc2)N1	82046947	GXDVCRCMLDJGAS-VIFPVBQESA-N	177.203	0.874	0	50	ACAA	in-vitro
Nc1[nH]nc2c1CCCC2	95483742	ZWSFFBUZTDBGKQ-UHFFFAOYSA-N	137.186	0.871	0	50	ACAA	in-vitro
CC1(C)CN[C@@H](CO)C1	104692890	DJIQDHXAMYMRRC-ZCFIWIBFSA-N	129.203	0.367	0	50	ACAA	in-vitro
N[C@@H]1CCCC(F)(F)[C@H]1O	116864075	YELVGYMNGIHCKI-UHNVWZDZSA-N	151.156	0.494	0	50	ACAA	
O=c1cc[nH]n2ccnc12	204400835	JCSVOZPPYLLOSV-UHFFFAOYSA-N	135.126	0.023	0	50	ACAA	
CCC(=O)NC[C@]1(C)CCNC1	238210914	VBFTVWBNCAZTRC-SECBINFHSA-N	170.256	0.512	0	50	ACAA	
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@H]2C[C@H]21	239403342	RUQZYIRKVNGHEL-JQVLLDJOSA-N	189.214	0.327	0	50	ACAA	
N[C@@H](C1CCCC1)[C@@]1(O)CCOC1	958527828	FUARUJXZHQRHTE-VHSXEESVSA-N	185.267	0.655	0	50	ACAA	
CC[C@H](N)[C@]1(O)CCSC1	958528879	XOXHPKCRWYBHNZ-BQBZGAKWSA-N	161.270	0.592	0	50	ACAA	
COC(=O)[C@@]12CC[C@@H](C[C@H]1N)C2	1772716918	GYJGDEOZPQVYNI-LKEWCRSYSA-N	169.224	0.677	0	50	ACAA	
Cc1[nH]nc(O)c1C	162747	CMTNHTJUNZPFMW-UHFFFAOYSA-N	112.132	0.732	0	50	ACAA	in-vitro
O=C(O)CSCSCC(=O)O	1635711	CZEVAMMETWVBOD-UHFFFAOYSA-N	196.249	0.580	0	50	ACAA	in-vitro
CC(=O)C1C(=O)OC(C)(C)OC1=O	2580687	BTJDMDJIAAHSRG-UHFFFAOYSA-N	186.163	0.028	0	50	ACAA	
C[S@](=O)c1ccc(CCO)cc1	4790190	LXMXFBFAHOYNFG-GFCCVEGCSA-N	184.260	0.959	0	50	ACAA	
Cc1nc2c(c(=O)[nH]1)CCC2	5183729	GPHGETSVSBZRQC-UHFFFAOYSA-N	150.181	0.567	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCCN1O	5425877	SEWARTPIJFHCRP-RXMQYKEDSA-N	145.158	0.315	0	50	ACAA	
CN1CCCC[C@H]1CCN	8375760	JHOVBQVZOXCQSI-QMMMGPOBSA-N	142.246	0.820	0	50	ACAA	in-vitro
Nc1nnc(-c2ccccc2O)[nH]1	12404747	FPTIUOUNXFRAGO-UHFFFAOYSA-N	176.179	0.760	0	50	ACAA	
NNCc1ccncc1	19169056	YXLHEYVCMFJDOV-UHFFFAOYSA-N	123.159	0.045	0	50	ACAA	in-vitro
O=C1NCCc2cccnc21	20975950	FACHEWJELYJLGD-UHFFFAOYSA-N	148.165	0.368	0	50	ACAA	in-vitro
COc1cc(CO)cc2c1OCCO2	21951714	AJHTYRNZCYLIEF-UHFFFAOYSA-N	196.202	0.959	0	50	ACAA	
N[C@H]1CC[C@@H](CO)C1	34206356	HVQDOKDLGGYIOY-RITPCOANSA-N	115.176	0.106	0	50	ACAA	in-vitro
NC1CSC1	34327690	GNWIATZLVXZUEL-UHFFFAOYSA-N	89.163	0.061	0	50	ACAA	in-vitro
O=C(O)C1(F)CCNCC1	42684362	HCCMWFNZFOHBOA-UHFFFAOYSA-N	147.149	0.163	0	50	ACAA	in-vitro
COc1ccc(C2(N)COC2)cc1	67802757	UMPHCZDCSRSELT-UHFFFAOYSA-N	179.219	0.879	0	50	ACAA	
CC[S@](C)(=N)=O	139934614	VGQYFOJSWJEAII-ZCFIWIBFSA-N	107.178	0.683	0	50	ACAA	in-vitro
CC(=O)OC[C@@H]1CC[C@H]1CO	238158042	ULMCYJQQTKKLOY-YUMQZZPRSA-N	158.197	0.568	0	50	ACAA	
CN1C[C@@H]2CC[C@H](N)C[C@H]2C1	250653602	XIBWVLMVXUPBMI-CIUDSAMLSA-N	154.257	0.675	0	50	ACAA	
Nc1nccc(F)c1F	307327660	JKUSVQQIODXZOT-UHFFFAOYSA-N	130.097	0.942	0	50	ACAA	
COC(=O)c1cc2n(n1)CCC[C@@H]2N	390828510	RNLQAPWBLYSJOL-LURJTMIESA-N	195.222	0.463	0	50	ACAA	
C=CC(=O)N1CCn2ncc(O)c2C1	1875371100	OUHSJWWIVKFDEO-UHFFFAOYSA-N	193.206	0.117	0	50	ACAA	
CCOCc1cnc(C)nc1N	1673576	KEYFHYRXUHGMLW-UHFFFAOYSA-N	167.212	0.904	0	50	ACAA	in-vitro
C1=CCOC1	1690282	ARGCQEVBJHPOGB-UHFFFAOYSA-N	70.091	0.573	0	50	ACAA	in-vitro
OC[C@@H]1CCCN(C2CCNCC2)C1	2559688	PEQIEMJCOKSLBT-SNVBAGLBSA-N	198.310	0.443	0	50	ACAA	
O=C(O)c1ccc(Cl)nn1	16124607	HHGZQZULOHYEOH-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
Nc1ccc2nccn2n1	18555629	DCLWNTIANRACSB-UHFFFAOYSA-N	134.142	0.312	0	50	ACAA	in-vitro
CCOC(=O)Cn1ccnc1C	20431258	BELLWUHPOOKVCE-UHFFFAOYSA-N	168.196	0.755	0	50	ACAA	in-vitro
CN1CCC(c2nnc(N)o2)CC1	33414666	LIJNHHNZLNRFDS-UHFFFAOYSA-N	182.227	0.461	0	50	ACAA	
NC(=O)c1ccc(F)cn1	35923513	CWKOQDDWKWTOCF-UHFFFAOYSA-N	140.117	0.320	0	50	ACAA	in-vitro
Cc1cccc([C@@H](N)CO)c1	38124649	RJJLTGSKFNJQCZ-VIFPVBQESA-N	151.209	0.987	0	50	ACAA	
CCC1=NOCCO1	39389828	QDNGGIZBRGDXDV-UHFFFAOYSA-N	115.132	0.757	0	50	ACAA	
CCOC(=O)[C@H]1COCCC1=O	85210297	ZUJSLBBFQOCMFB-LURJTMIESA-N	172.180	0.155	0	50	ACAA	in-vitro
N=C1N[C@H]2C=C[C@H]1[C@H]1C=C[C@H]2C(=N)N1	101042190	LEJSORGRWLPOJV-KVFPUHGPSA-N	188.234	0.243	0	50	ACAA	
O[C@H]1C[C@H]2C=C[C@H]3C[C@H](O)[C@@H]1[C@@H]23	101143991	KMEWXMMVQQNLKQ-WBBBMGQGSA-N	166.220	0.550	0	50	ACAA	
Cc1cc2[nH]c(=O)c(C)c(C)n2n1	129038419	SYTKHLBYTDAZRN-UHFFFAOYSA-N	177.207	0.948	0	50	ACAA	
O=C(O)[C@H]1CC[C@@H]1F	238853975	LYQXOYIXLKILCQ-IMJSIDKUSA-N	118.107	0.819	0	50	ACAA	
O=C(O)C1CC(NC2CC2)C1	259215275	JWPMFGWDEJNDMP-UHFFFAOYSA-N	155.197	0.602	0	50	ACAA	
C=CC(=O)N[C@@H](C)c1cnn(C)c1	306265770	FGJOKKMYJHJBGS-ZETCQYMHSA-N	179.223	0.783	0	50	ACAA	
CC(C)(C)[C@H](N)[C@]1(O)CCOC1	958528146	KAGDKKGXTBAZMX-CBAPKCEASA-N	173.256	0.511	0	50	ACAA	
O=C([C@H]1C=CCN1)N1CCSCC1	1857707291	LVWREZNSTDDMSQ-MRVPVSSYSA-N	198.291	0.090	0	50	ACAA	
O=C1NCc2c1ccnc2C(=O)O	1857783877	GFLHGSZGWPTELD-UHFFFAOYSA-N	178.147	0.023	0	50	ACAA	
CN(C)CCC(=O)CCC(=O)O	1697205	VLVLXIOXEMIZTI-UHFFFAOYSA-N	173.212	0.372	0	50	ACAA	
COc1cccc(C=O)n1	2548006	YDNWTNODZDSPNZ-UHFFFAOYSA-N	137.138	0.903	0	50	ACAA	in-vitro
O=P12OCC(CO)(CO1)CO2	3641631	YASRHLDAFCMIPB-UHFFFAOYSA-N	180.096	0.150	0	50	ACAA	in-vitro
Oc1cc(O)nc(S)n1	5491117	STUQITWXBMZUGY-UHFFFAOYSA-N	144.155	0.177	0	50	ACAA	in-vitro
COC(=O)N[C@@H](CC(C)C)C(=O)O	19815854	NPRGOLCTGVFFGS-LURJTMIESA-N	189.211	0.842	0	50	ACAA	in-vitro
N[C@@H](CO)Cc1ccc(F)cc1F	21985595	ZHGQLWQGUPOTAI-MRVPVSSYSA-N	187.189	0.827	0	50	ACAA	
COC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O	25721352	JYZKYCYHXBQTCY-CWKFCGSDSA-N	196.202	0.682	0	50	ACAA	
NCc1cn2cccc(O)c2n1	36222613	BLXYZRWRVMZKKB-UHFFFAOYSA-N	163.180	0.499	0	50	ACAA	
CC1(C)OCC(N)CO1	36419632	ADLFBRNPQMLXTQ-UHFFFAOYSA-N	131.175	0.097	0	50	ACAA	
N[C@H]1[C@H]2CC[C@H](C2)[C@H]1CO	43771877	QGMMKSUHQMVLRO-CWKFCGSDSA-N	141.214	0.352	0	50	ACAA	
O=c1cnc2ncccc2[nH]1	95936255	DCBOUXKSNFDXER-UHFFFAOYSA-N	147.137	0.318	0	50	ACAA	
Cc1[nH]nc(N)c1C	96094072	JYVPUGQZJRFFAF-UHFFFAOYSA-N	111.148	0.609	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1C=CCNC1	115720101	VXSLGLOXYJJLLO-SSDOTTSWSA-N	155.197	0.325	0	50	ACAA	
O=C(O)c1ccc2nc(O)cn2c1	225855253	SNBMCJOFSMEAOC-UHFFFAOYSA-N	178.147	0.738	0	50	ACAA	in-vitro
O[C@@H]1CCN[C@@H]2CCC[C@@H]12	230109817	QBJPYDROHNVNAT-BWZBUEFSSA-N	141.214	0.509	0	50	ACAA	
CCOC(=O)[C@H]1CNCCC1(F)F	238265855	RTZFFPLJSYELAC-ZCFIWIBFSA-N	193.193	0.794	0	50	ACAA	in-vitro
COC(=O)C1(c2csc(N)n2)CC1	260755979	MLQFISJOHXYKQV-UHFFFAOYSA-N	198.247	0.930	0	50	ACAA	
NCCNC(=O)[C@@H]1CCC[C@@H](F)C1	335624484	FCPZLEUVSBFYKW-HTQZYQBOSA-N	188.246	0.590	0	50	ACAA	
N[C@H]1CS(=O)(=O)C12CCCC2	1535645825	DBUWLRMTYZNYFU-LURJTMIESA-N	175.253	0.055	0	50	ACAA	
C[C@@]1(C(=O)O)CCCCNC1=O	1772716685	NKTOEZHHQLIENC-MRVPVSSYSA-N	171.196	0.377	0	50	ACAA	
CCN1CCN=C1N1CCCOCC1	1875280630	FDBUYEGXCBXVOT-UHFFFAOYSA-N	197.282	0.400	0	50	ACAA	
COC(=O)C1(O)CCCCC1	391020	PNEINDJVPFYBDT-UHFFFAOYSA-N	158.197	0.855	0	50	ACAA	
O=CNC(=O)Cc1ccccc1	401854	LLXPNYVWDXGYFA-UHFFFAOYSA-N	163.176	0.502	0	50	ACAA	
CCc1c[nH]c(=S)[nH]c1=O	402886	JYBWJPAOAQCXAX-UHFFFAOYSA-N	156.210	0.995	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](O)CC(C)C	5857405	QRHOWVDPHIXNEN-ZETCQYMHSA-N	160.213	0.957	0	50	ACAA	in-man
CN(C)C[C@@H]1CCCN1	39141201	SGIJBHQBXMMPRH-ZETCQYMHSA-N	128.219	0.300	0	50	ACAA	in-vitro
CCNCCN(CC)CC	95079696	HDCAZTXEZQWTIJ-UHFFFAOYSA-N	144.262	0.938	0	50	ACAA	
CN1[C@H]2CC[C@@H]1C[C@H](N)C2	100013524	HJGMRAKQWLKWMH-RNLVFQAGSA-N	140.230	0.570	0	50	ACAA	in-vitro
FC1(F)[C@@H]2CNC[C@H]21	100057827	GHBUVDSNXSMDMM-QWWZWVQMSA-N	119.114	0.471	0	50	ACAA	in-vitro
COC(=O)C1[C@H]2CC[C@H]1CNC2	101787944	IISXRNXZCJZRMT-BQBZGAKWSA-N	169.224	0.405	0	50	ACAA	in-vitro
Nc1nc2c(s1)C[C@@H](O)CC2	218072677	MGHRWUKHVCQBKV-BYPYZUCNSA-N	170.237	0.575	0	50	ACAA	
Cn1cc(N)c(OC2CCC2)n1	231663715	GKIWPNFVGFADFK-UHFFFAOYSA-N	167.212	0.934	0	50	ACAA	
O[C@@]1(CF)CCCNCC1	261507833	MRIWBUNZEYWWCJ-ZETCQYMHSA-N	147.193	0.461	0	50	ACAA	
Cc1c[nH]c([C@@]2(N)CCOC2)n1	307398705	YUIQTOPHSCSQMT-MRVPVSSYSA-N	167.212	0.292	0	50	ACAA	
C[C@H]1CC[C@H](C2OCCO2)NC1	1535539156	OZHFHRNZFBIAAR-JGVFFNPUSA-N	171.240	0.747	0	50	ACAA	
NC[C@@H]1CCC2(CCC2)[C@H]1O	1536221851	KLQMCEOOVRLUGR-YUMQZZPRSA-N	155.241	0.886	0	50	ACAA	
COC(=O)C[C@H]1C[C@@H](N)C1	1857778279	UPEINOXKGUAGPX-OLQVQODUSA-N	143.186	0.287	0	50	ACAA	
N[C@@H](Cc1ccncc1)C(=O)O	2385772	FQFVANSXYKWQOT-ZETCQYMHSA-N	166.180	0.036	0	50	ACAA	
NC(=O)[C@H]1CC1(Cl)Cl	2559155	POUMCBWMYUEVKF-UWTATZPHSA-N	153.996	0.666	0	50	ACAA	in-vitro
CO[C@@](F)(C(N)=O)C(F)(F)F	3123722	DMDUFSAURLOQDT-VKHMYHEASA-N	175.081	0.346	0	50	ACAA	in-vitro
N=C(N)c1ccc(C(=O)O)cc1	4202339	OPMDVIDBSGETBB-UHFFFAOYSA-N	164.164	0.669	0	50	ACAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1	4899687	CQYBNXGHMBNGCG-FXQIFTODSA-N	169.224	0.992	0	50	ACAA	in-vivo
Cc1cc(=O)[nH]c(=S)[nH]1	5037820	HWGBHCRJGXAGEU-UHFFFAOYSA-N	142.183	0.741	0	50	ACAA	biogenic,in-man
NNc1nc2ccccc2c(=O)[nH]1	6161431	UCFYYWZQWKEOOI-UHFFFAOYSA-N	176.179	0.209	0	50	ACAA	
CCCCNC(=O)N1CCN(C)CC1	6703324	VBPCMMWOYIHEBM-UHFFFAOYSA-N	199.298	0.744	0	50	ACAA	
CCn1cc(CN2CCNCC2)cn1	19735708	WTPIGPMDACSGGN-UHFFFAOYSA-N	194.282	0.308	0	50	ACAA	
C[C@H](N)c1nc(C2CC2)no1	20023225	UGYSUKNDXWQRIC-BYPYZUCNSA-N	153.185	0.967	0	50	ACAA	in-vitro
CCC1=NO[C@H](CN)C1	21953382	OSTRPKKMBVWFFI-LURJTMIESA-N	128.175	0.500	0	50	ACAA	in-vitro
CC(C)N1CNC(=S)NC1	22173362	CDKLAYBAEXZLNM-UHFFFAOYSA-N	159.258	0.090	0	50	ACAA	
COC(=O)[C@H](N)CCSC	34781238	UIHPNZDZCOEZEN-RXMQYKEDSA-N	163.242	0.240	0	50	ACAA	in-vitro
OCc1cncc(Br)n1	85224593	YSGVAOOCCFASML-UHFFFAOYSA-N	189.012	0.731	0	50	ACAA	
COC(=O)/C=C(\N)C(C)C	100038305	QBZUNIPJVKAQQC-XQRVVYSFSA-N	143.186	0.658	0	50	ACAA	
C[C@]12[C@H]3[C@H]4[C@@H]5[C@@H](O)[C@H]([C@H]41)[C@H]2[C@H]53	253595440	DKZNKEDWISFGRB-FXYMIUNQSA-N	148.205	0.735	0	50	ACAA	
O[C@@H]1[C@H]2C[C@H]3[C@H]1[C@H]1[C@H]2C[C@H]3[C@H]1O	254683410	SPKXYVYIEGWWOZ-DJGKPDDPSA-N	166.220	0.240	0	50	ACAA	
O=C(O)[C@@H]1NCC12CCCC2	408525983	KPSWSDNHHBJSLK-LURJTMIESA-N	155.197	0.603	0	50	ACAA	
C[C@H]1CCCC[C@]12CC(=O)NN2	521399063	WPYDONLBANTSPV-CBAPKCEASA-N	168.240	0.960	0	50	ACAA	
O[C@@H]1CCCC[C@H]1O	157937	PFURGBBHAOXLIO-PHDIDXHHSA-N	116.160	0.282	0	50	ACAA	endogenous,in-vitro
O=C(O)CCCC(=O)O	388706	JFCQEDHGNNZCLN-UHFFFAOYSA-N	132.115	0.326	0	50	ACAA	endogenous,in-man
CNC(C)=S	2037305	BNLLHLUAOXAUNQ-UHFFFAOYSA-N	89.163	0.553	0	50	ACAA	
O=C(O)/C=C\Cl	4528577	MHMUCYJKZUZMNJ-UPHRSURJSA-N	106.508	0.824	0	50	ACAA	in-man
C/C=C/CO[C@H]1CCS(=O)(=O)C1	4582872	WGALLOIQPHFXKY-SGJFDWMWSA-N	190.264	0.766	0	50	ACAA	
O=c1c(Cl)c(Cl)c1=O	6090864	SXOQOOQUBDERIZ-UHFFFAOYSA-N	150.948	0.589	0	50	ACAA	in-vitro
c1cc(-c2ccncn2)ncn1	6119172	TZLCPYJWWDXRMH-UHFFFAOYSA-N	158.164	0.934	0	50	ACAA	in-vitro
O=c1[nH]cnc2cc(O)ccc12	15777617	JKXOACZDUZRDQF-UHFFFAOYSA-N	162.148	0.629	0	50	ACAA	in-vitro
CCC(=O)N1CCC(=O)CC1	19513267	QOLXLZRNPULJIL-UHFFFAOYSA-N	155.197	0.588	0	50	ACAA	in-vitro
NC[C@H](c1ccco1)N1CCOCC1	19702315	NRMDJRDSDKGPFH-SECBINFHSA-N	196.250	0.612	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCC[C@@H]1O	32219640	VCHGSWURBGPKQZ-WHFBIAKZSA-N	130.143	0.232	0	50	ACAA	in-vitro
CC[C@](C)(CN)OC	51958269	WEHCJNHXUFEVNZ-ZCFIWIBFSA-N	117.192	0.760	0	50	ACAA	in-vitro
O=C(O)c1ncc(F)cn1	85219504	BRHVWYOCJKRZBG-UHFFFAOYSA-N	142.089	0.314	0	50	ACAA	in-vitro
CC(=O)N1CCC(=O)[C@H](C)C1	118764097	IVWDLKVODSPLLE-ZCFIWIBFSA-N	155.197	0.444	0	50	ACAA	
OCc1cc2c(cn1)CCCO2	142160914	UIYTYTLGQUMERF-UHFFFAOYSA-N	165.192	0.899	0	50	ACAA	
O=C(O)CCCCn1ccnn1	148137781	AFSZXYRITVRPAO-UHFFFAOYSA-N	169.184	0.533	0	50	ACAA	
Cc1ncc2c(n1)NC=CS2(=O)=O	253495588	JVDKFDMUSWDOEF-UHFFFAOYSA-N	197.219	0.455	0	50	ACAA	
N[C@](C(=O)O)(C1CC1)C(F)(F)F	257826013	HJJAMLDTFDQNCN-YFKPBYRVSA-N	183.129	0.741	0	50	ACAA	
CNC(=O)CCN1CCC=C(F)C1	307523381	CJFLFSNYBXLTMY-UHFFFAOYSA-N	186.230	0.682	0	50	ACAA	
CCc1n[nH]cc1N1CCNC[C@@H]1C	685948346	IZUQFDVEVXAHGO-QMMMGPOBSA-N	194.282	0.770	0	50	ACAA	
C=CC(=O)N1CC(N2CCCC2=O)C1	899226763	YKPRQPIMSBUEOE-UHFFFAOYSA-N	194.234	0.006	0	50	ACAA	
CCOC12CNC(C1)C2	1857779340	HEAKJADBAYCAFU-UHFFFAOYSA-N	127.187	0.527	0	50	ACAA	
O=C1CC[C@H](n2ccnn2)CCN1	1857783920	OLOHPIPFFCDCFA-ZETCQYMHSA-N	180.211	0.119	0	50	ACAA	
C[C@@]1(O)C[C@@H]2CN[C@H]1C2	1857787269	CIYIZPYNPZCZHE-DSYKOEDSSA-N	127.187	0.119	0	50	ACAA	
COC(=O)c1cccn1C	156986	APHVGKYWHWFAQV-UHFFFAOYSA-N	139.154	0.812	0	50	ACAA	in-vitro
Cc1ncsc1CCO	160790	BKAWJIRCKVUVED-UHFFFAOYSA-N	143.211	0.986	0	50	ACAA	endogenous,world
CC1=CC=CN2C[C@H](O)CN=C12	236874	DELOXTZBUOKDFV-MRVPVSSYSA-N	164.208	0.535	0	50	ACAA	
NS(=O)(=O)c1ccc2c(c1)CCC2	394620	XVQJTFMKKZBBSX-UHFFFAOYSA-N	197.259	0.823	0	50	ACAA	in-vivo
Nc1nc[nH]c(=S)c1N	2564944	LFJKVEOWXYKQGT-UHFFFAOYSA-N	142.187	0.304	0	50	ACAA	
C=CC(=O)O[C@H](C)CO	6036615	UXYMHGCNVRUGNO-RXMQYKEDSA-N	130.143	0.096	0	50	ACAA	
CCn1nccc1CO	12396636	XGSHTTWILBTVCJ-UHFFFAOYSA-N	126.159	0.395	0	50	ACAA	in-vitro
Nc1cccc([C@@H](N)CCO)c1	12648157	UPGSIHAGFMXTAR-VIFPVBQESA-N	166.224	0.651	0	50	ACAA	in-vitro
CCCn1ncnc1[C@H](C)N	19091993	LRGLFDPIPHFWRJ-LURJTMIESA-N	154.217	0.708	0	50	ACAA	in-vitro
CC[C@@H](CO)n1cccn1	19092721	HYXMEOVFOVGIPC-ZETCQYMHSA-N	140.186	0.827	0	50	ACAA	
FC(F)(F)CN1CCNCC1	19230082	GFPOCAYEKCWFPD-UHFFFAOYSA-N	168.162	0.454	0	50	ACAA	in-vitro
C1CC2(CCN1)CCO2	20418130	IIHRWQXEUPZKFC-UHFFFAOYSA-N	127.187	0.529	0	50	ACAA	in-vitro
O=c1[nH]c(=O)c2cc(F)ccc2[nH]1	26894370	QUQJMNPJMVUMNE-UHFFFAOYSA-N	180.138	0.356	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCCO1	34099553	MHZRCUVVJMWSMP-ZCFIWIBFSA-N	144.170	0.729	0	50	ACAA	in-vitro
COC(=O)CCn1cc(C)cn1	37677012	AKMYNODGVHYVTP-UHFFFAOYSA-N	168.196	0.755	0	50	ACAA	
CC1CC(=O)C1	39251907	JOAKNMHVZBHWFI-UHFFFAOYSA-N	84.118	0.985	0	50	ACAA	in-vitro
COC(=O)[C@@H]1C(=O)CC[C@H]1C	43763710	SVYJAKSNXZQAQI-VDTYLAMSSA-N	156.181	0.775	0	50	ACAA	
COCc1nnc(C2CCNCC2)o1	72343351	XNUGSSNHZSJMCJ-UHFFFAOYSA-N	197.238	0.683	0	50	ACAA	
CCOC1CC2(C1)C[C@@H]2N	233733958	CBHDSACRSOYDOU-WTIBDHCWSA-N	141.214	0.903	0	50	ACAA	
C[C@H]1CCn2nc(C(=O)O)nc2N1	235642683	ODEGNFXCKWFWBJ-BYPYZUCNSA-N	182.183	0.180	0	50	ACAA	
COC[C@@](C)(CC(=O)O)NC(C)=O	388734517	WEJGLGCFAMAIOP-MRVPVSSYSA-N	189.211	0.002	0	50	ACAA	
OC[C@@]12CCCN1CC(F)(F)C2	575440786	DSFJGMRTAPNJLK-ZETCQYMHSA-N	177.194	0.852	0	50	ACAA	
C=CC(=O)Nc1ccc2nncn2c1	820437456	KLJCXILJBLZLOR-UHFFFAOYSA-N	188.190	0.854	0	50	ACAA	
NC(=O)C[C@@H]1CC[C@@H]2CNCC[C@H]2C1	1772795105	NTWLRPQHDZNYLV-KXUCPTDWSA-N	196.294	0.888	0	50	ACAA	
CC(=O)N1CCC(NC2CC2)CC1	153943	KWLJTPCIXGQHSB-UHFFFAOYSA-N	182.267	0.749	0	50	ACAA	in-vitro
COC(=O)c1cccn(C)c1=O	334966	DVGKWXGXINLTKR-UHFFFAOYSA-N	167.164	0.172	0	50	ACAA	in-vitro
C[C@@]1(O)CCCC[C@H]1O	393753	IOZFUGDROBQPNP-RNFRBKRXSA-N	130.187	0.672	0	50	ACAA	in-vitro
CC(=O)c1ccc[n+](C)c1	1695579	CFDNDRCKQUQBKN-UHFFFAOYSA-N	136.174	0.714	0	50	ACAA	
CC(=O)Nc1nnc(S)s1	2582015	DWSMAMSVZRCQMP-UHFFFAOYSA-N	175.238	0.785	0	50	ACAA	in-vivo
Nc1ccnn1Cc1ccccn1	3445805	DYEWBRJGUHYRQJ-UHFFFAOYSA-N	174.207	0.909	0	50	ACAA	in-vitro
NCC1CCN(C(=O)C2CC2)CC1	12343461	MCOASAUGLHDNGH-UHFFFAOYSA-N	182.267	0.594	0	50	ACAA	in-vitro
OC[C@H]1CC[C@@H](CO)C1	32214038	AYVGBNGTBQLJBG-KNVOCYPGSA-N	130.187	0.387	0	50	ACAA	
CN(C)N1C(=O)C(=O)c2ccccc21	34273299	VWIPTYIHWFELNB-UHFFFAOYSA-N	190.202	0.693	0	50	ACAA	
NCc1cccnc1N1CC[C@H](O)C1	42783569	FOUOXAPKPYQCSH-VIFPVBQESA-N	193.250	0.111	0	50	ACAA	
NC(=O)OC1CSC1	45069214	HZKQXXHDNNMECW-UHFFFAOYSA-N	133.172	0.197	0	50	ACAA	
CCOC(=O)[C@H]1CC[C@@H](N)C1	78210735	GBSHHLOUZFKHSC-NKWVEPMBSA-N	157.213	0.677	0	50	ACAA	in-vitro
CS(=O)(=O)c1cccc(CO)c1	82046803	XFMFNVYEANZUHC-UHFFFAOYSA-N	186.232	0.582	0	50	ACAA	in-vitro
CCN1C(=O)CC[C@@H]2CNCC[C@@H]21	134119128	KMLVFVNQYDFNCG-BDAKNGLRSA-N	182.267	0.607	0	50	ACAA	
CC(=O)c1ncc(CO)s1	149153891	AXNSKCFKXLSMJS-UHFFFAOYSA-N	157.194	0.838	0	50	ACAA	
CC(=O)c1cncnc1N	238154755	DEANCHPYKIXONZ-UHFFFAOYSA-N	137.142	0.261	0	50	ACAA	
CCN1CC[C@@H](N)C[C@H]1C	238856501	WBNBVPLRUBLMRL-HTQZYQBOSA-N	142.246	0.818	0	50	ACAA	in-vitro
CC(C)[C@@H]1CC[C@](C)(O)[C@@H](O)[C@H]1O	257497602	NVGQNYUHEDOFOJ-XKNYDFJKSA-N	188.267	0.525	0	50	ACAA	
COC(=O)C[C@H]1C[C@H](N)CCO1	1772715988	GUBKIDZBROGCPG-RNFRBKRXSA-N	173.212	0.056	0	50	ACAA	
C[C@@H](OC(=O)/C=C/C(=O)O)C1CC1	1775976115	OVCHGDKHEWGYKT-BMMSZFGTSA-N	184.191	0.969	0	50	ACAA	
COCC1CC2(CNC2)C1	1857779403	MOXOQFWGVJKWFW-UHFFFAOYSA-N	141.214	0.632	0	50	ACAA	
NS(=O)(=O)c1cccc(Cl)c1	156648	WSYQJNPRQUFCGL-UHFFFAOYSA-N	191.639	0.987	0	50	ACAA	in-vitro
CC(C)(O)CC(C)(C)O	388623	DBTGFWMBFZBBEF-UHFFFAOYSA-N	132.203	0.918	0	50	ACAA	in-vitro
NC1CCOCC1	1529088	AHVQYHFYQWKUKB-UHFFFAOYSA-N	101.149	0.124	0	50	ACAA	in-vitro
CC(=O)C(C)(C)[C@H]1CCC(=O)NC1=O	2156111	KZUPLJHQPQCJNO-ZETCQYMHSA-N	197.234	0.654	0	50	ACAA	
CSCC[C@H](N)CC(=O)O	2386818	QWVNCDVONVDGDV-YFKPBYRVSA-N	163.242	0.542	0	50	ACAA	in-vitro
Cc1ccnn1[C@@H](C)C(=O)O	2731926	CBZGESBWHSGWLK-LURJTMIESA-N	154.169	0.837	0	50	ACAA	in-vitro
O=C(O)[C@@H]1CN2CCC1CC2	4860273	PUIHXLMMFNAYNW-SSDOTTSWSA-N	155.197	0.413	0	50	ACAA	in-vitro
O=C1CC/[N+](=C\c2ccccc2)N1	5278546	BKFOLPLGOGKAKR-XYOKQWHBSA-O	175.211	0.553	0	50	ACAA	
NCCN1Cc2ccccc2C1=O	13721640	TTYAQAZCLSOPRX-UHFFFAOYSA-N	176.219	0.601	0	50	ACAA	
C[C@H]1CCC[C@@](N)(C(=O)O)C1	19435986	CTSBXWGZZLXIRA-XPUUQOCRSA-N	157.213	0.979	0	50	ACAA	biogenic,in-vitro
CC(=N)S	40454337	YUKQRDCYNOVPGJ-UHFFFAOYSA-N	75.136	0.913	0	50	ACAA	in-vitro
COC(=O)Cc1ccc(OC)nc1	97756951	LYJJNCKUSDHNQR-UHFFFAOYSA-N	181.191	0.806	0	50	ACAA	
COC(=O)[C@H](N)C1CCCC1	97922853	ZGQSMYWOPKCARZ-SSDOTTSWSA-N	157.213	0.677	0	50	ACAA	in-vitro
C[C@H]1NCC[C@H]1N(C)C	115444586	RFCFJJAUESUTQG-RNFRBKRXSA-N	128.219	0.298	0	50	ACAA	in-vitro
CCc1c(C)[nH]c2nc(C)nn2c1=O	127914617	NBSRPSNFYPBKIX-UHFFFAOYSA-N	192.222	0.597	0	50	ACAA	
C=CC(=O)NC[C@]1(OC)CCOC1	158997134	YFIFZFIRFHCYSZ-SECBINFHSA-N	185.223	0.094	0	50	ACAA	
Nc1cnc(N2CCC2)cc1N	217929271	XDZISMLBQSWRRL-UHFFFAOYSA-N	164.212	0.456	0	50	ACAA	
CN1C(=O)CC[C@@]1(C)C(=O)O	218775974	DAGWRHWPWBJGMA-ZETCQYMHSA-N	157.169	0.082	0	50	ACAA	biogenic
C[C@H]([C@H]1CCNC1)N1CC[C@@H](O)C1	238425852	DTOPDICROYGMMP-KXUCPTDWSA-N	184.283	0.051	0	50	ACAA	
O=C1OC[C@H]2[C@H]3CC[C@@H](O3)[C@H]12	245228468	ZMBDOIYQGZHKEU-BDVNFPICSA-N	154.165	0.337	0	50	ACAA	
C[C@@H](N)CC1(O)CCC1	257908203	IEEPLTQYWQQBDI-ZCFIWIBFSA-N	129.203	0.639	0	50	ACAA	
OCc1nccn1C[C@H]1CCOC1	306581758	PULUJVBNSMDHFK-MRVPVSSYSA-N	182.223	0.412	0	50	ACAA	
COc1cc2ncc(C=O)cn2n1	702268514	WIXNTNHDMLAGDE-UHFFFAOYSA-N	177.163	0.550	0	50	ACAA	
COC[C@H](N)[C@@]1(O)CCS[C@@H]1C	958528152	MRVPUZONWRZBAS-GJMOJQLCSA-N	191.296	0.217	0	50	ACAA	
Nc1nc(N)n(-c2ccccc2)n1	39697	QCYJCZJMOAWVPC-UHFFFAOYSA-N	175.195	0.432	0	50	ACAA	in-vitro
CCc1cc[n+]([O-])cc1	331027	VFJRXOXKSUBBMR-UHFFFAOYSA-N	123.155	0.882	0	50	ACAA	in-vitro
Cn1cnc(=O)c2ccccc21	1609750	QAXCWBIVFCEYGG-UHFFFAOYSA-N	160.176	0.934	0	50	ACAA	in-vitro
COC(=O)CCCCC(=O)OC	1712794	UDSFAEKRVUSQDD-UHFFFAOYSA-N	174.196	0.893	0	50	ACAA	endogenous,in-man
CCCCCC(=O)NCC(=O)O	1756919	UPCKIPHSXMXJOX-UHFFFAOYSA-N	173.212	0.768	0	50	ACAA	endogenous,in-man
CC(=O)[C@@H]1CN(C)CC[C@@]1(C)O	3901854	OOSYAXKYAOWSCZ-DTWKUNHWSA-N	171.240	0.278	0	50	ACAA	in-vitro
Nc1ccno1	6661039	IAXWZYXUKABJAN-UHFFFAOYSA-N	84.078	0.257	0	50	ACAA	
COCCn1cc(N)cn1	11920295	LURMHCWOXHNATM-UHFFFAOYSA-N	141.174	0.112	0	50	ACAA	in-vitro
COC(=O)c1cnc(Cl)nc1	12370894	VJOKXLBQCKCWLV-UHFFFAOYSA-N	172.571	0.917	0	50	ACAA	in-vitro
COCC(C)(C)C(=O)O	19093215	FLFLSQGRBROAPA-UHFFFAOYSA-N	132.159	0.744	0	50	ACAA	in-vitro
COC1(CN)CCN(C)CC1	43220627	VJFLNKMDUMIZLW-UHFFFAOYSA-N	158.245	0.056	0	50	ACAA	in-vitro
COC(=O)c1n[nH]c2cccc(N)c12	89157337	PIHRBUYRORKISI-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	in-vitro
OCc1ncc(F)cn1	95704934	TXZSJRMEHFCYPZ-UHFFFAOYSA-N	128.106	0.108	0	50	ACAA	in-vitro
C[C@]12CNC[C@@H]1C2	104608270	DHAYFFGRLUYHGO-WDSKDSINSA-N	97.161	0.616	0	50	ACAA	
Cn1nc(-c2ccccc2)nc1CO	117842086	PBLQPTDTINPFBC-UHFFFAOYSA-N	189.218	0.974	0	50	ACAA	
CCc1noc(C)c1-c1nn[nH]n1	888094351	JWIXMXXROAAFFK-UHFFFAOYSA-N	179.183	0.726	0	50	ACAA	
CC12CC(N)(CO1)C2	1083103416	AHVAATWZOGWTOX-UHFFFAOYSA-N	113.160	0.267	0	50	ACAA	
COc1c(C)cncc1[S@](=O)O	1535370266	MVJHKDNTVSVYNV-UHFFFAOYSA-N	187.220	0.979	0	50	ACAA	
CN(C)C1CC2(CC(N)C2)C1	1775955626	LSOLDUPVXBADTH-UHFFFAOYSA-N	154.257	0.818	0	50	ACAA	
Cc1cc(N2C(=O)C=CC2=O)no1	91370	OGTXKXDQFNORIF-UHFFFAOYSA-N	178.147	0.412	0	50	ACAA	
O=Cc1ccc(OCC(=O)O)cc1	563143	OYNIIKHNXNPSAG-UHFFFAOYSA-N	180.159	0.963	0	50	ACAA	in-vitro
CCCC(=O)C(=O)O	1532684	KDVFRMMRZOCFLS-UHFFFAOYSA-N	116.116	0.440	0	50	ACAA	endogenous,in-man
CS(=O)(=O)N1C=CC=CC=C1	1711510	CGTCSULLRBOZPW-UHFFFAOYSA-N	171.221	0.845	0	50	ACAA	
O=C(O)[C@@H](O)c1ccccc1F	2384150	WWSRHIZZWWDONI-ZETCQYMHSA-N	170.139	0.944	0	50	ACAA	in-vitro
CCNC(=O)OC	2560077	AEARPZNULDFPNQ-UHFFFAOYSA-N	103.121	0.362	0	50	ACAA	in-vivo
COC(=O)c1cnc(OC)cn1	6485140	AZXXFTKAVQJXCU-UHFFFAOYSA-N	168.152	0.272	0	50	ACAA	in-vitro
NCCc1n[nH]c2c1CCCC2	19088348	LGBZUOMTQQXJOK-UHFFFAOYSA-N	165.240	0.790	0	50	ACAA	
CC(C)n1cnnc1CCN	19090532	GQKWVZQMZJGFRX-UHFFFAOYSA-N	154.217	0.360	0	50	ACAA	in-vitro
CC(C)NNC(C)C	19168204	QWLQTDXXEZQUBB-UHFFFAOYSA-N	116.208	0.897	0	50	ACAA	in-vitro
NOCCN1CCCCCC1	19785846	YXOYTZJUAXSUQB-UHFFFAOYSA-N	158.245	0.753	0	50	ACAA	
CCOC(=O)[C@]1(C)CCCNC1	21987549	LNANFKKPVLUIBX-SECBINFHSA-N	171.240	0.939	0	50	ACAA	in-vitro
COC(=O)C[C@@H]1CCC(=O)C1	38949034	CPXMFVOUUXTIOH-ZCFIWIBFSA-N	156.181	0.919	0	50	ACAA	in-vitro
C[C@@H]1CCC(=O)NC1	39282649	NSRPFJGOCZUUHE-RXMQYKEDSA-N	113.160	0.533	0	50	ACAA	
Nc1ccn(C(F)(F)F)n1	118161426	WLAVTCUAYOCGCM-UHFFFAOYSA-N	151.091	0.942	0	50	ACAA	
CCOC(=O)c1cc(CO)[nH]c1C	163120435	QRKPZBXFQUGECX-UHFFFAOYSA-N	183.207	0.992	0	50	ACAA	in-vitro
NC(=O)[C@H]1C[C@@H]1C1CCC1	306199305	ZRPHTDNYTXOCRM-RQJHMYQMSA-N	139.198	0.908	0	50	ACAA	
O=C(O)[C@@H]1CC2(CCN1)CC2	575631050	NBUCCWJVPXAUHG-LURJTMIESA-N	155.197	0.603	0	50	ACAA	
O=c1cnc(C2=CCNCC2)c[nH]1	669378968	QRVGBBRYMWBWHV-UHFFFAOYSA-N	177.207	0.147	0	50	ACAA	
C[C@@]12CC[C@@](N)(CO1)C2	1554770919	OIQYPAWFNAOGKM-BQBZGAKWSA-N	127.187	0.657	0	50	ACAA	
COC(C)(OC)c1cc(O)ncn1	1857783148	UTVYIIDIBXARQK-UHFFFAOYSA-N	184.195	0.648	0	50	ACAA	
O=C1NC[C@@]2(C(=O)O)CCC[C@H]1C2	1857784218	RAZMPYSPSWDUDS-IMTBSYHQSA-N	183.207	0.377	0	50	ACAA	
O=C1N[C@H]2CC=CC[C@@H]12	160488	IHROAFZNBVGGFN-RITPCOANSA-N	123.155	0.451	0	50	ACAA	
COc1ncnc(OC)c1C	162777	VDXQIWSKHYKSJG-UHFFFAOYSA-N	154.169	0.802	0	50	ACAA	
CCS(=O)(=O)CCSC(=N)N	4697665	ABWLEWYDMNFXAQ-UHFFFAOYSA-N	196.297	0.048	0	50	ACAA	
COC(=O)c1cc(CN)cs1	6658181	XQNRXJWIFJQYPP-UHFFFAOYSA-N	171.221	0.993	0	50	ACAA	in-vitro
Cn1nc(C(=O)O)c2c1CCC2	11802314	VJHXHXGIWYIILZ-UHFFFAOYSA-N	166.180	0.607	0	50	ACAA	in-vitro
CC[C@H](C(=O)O)N1CCCC1	14001793	PVRBTQOCAOTJCZ-SSDOTTSWSA-N	157.213	0.945	0	50	ACAA	in-vitro
Cc1cccnc1NCCN	19090966	FOMZKRMMBHSXRG-UHFFFAOYSA-N	151.213	0.761	0	50	ACAA	in-vitro
O=C(O)C1=CCCCO1	26897039	OXUPSEKWDOSMIN-UHFFFAOYSA-N	128.127	0.765	0	50	ACAA	in-vitro
COc1cnc(N)cn1	33358876	BWXBZAOCBVXFMQ-UHFFFAOYSA-N	125.131	0.067	0	50	ACAA	
c1c[nH]c([C@H]2CCCNC2)n1	36324389	CFZKRYFTIHMWBI-ZETCQYMHSA-N	151.213	0.877	0	50	ACAA	in-vitro
CNCCCc1cnn(C)c1	49584771	SAGFVAVKFYEIOV-UHFFFAOYSA-N	153.229	0.572	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)Cc1ccccn1	59796867	DMDWQEOYYRXMOC-VIFPVBQESA-N	194.234	0.515	0	50	ACAA	in-vitro
Cc1ccc2nc(CN)cn2n1	74341426	GPISNHXVZGEQCC-UHFFFAOYSA-N	162.196	0.496	0	50	ACAA	
CCOC(=O)[C@H]1CCCN(N)C1	95496176	JMOARFHFBWNPLA-ZETCQYMHSA-N	172.228	0.135	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](N)[C@@H]1CCCCO1	116673920	WYDIVKOQOYFTFT-YUMQZZPRSA-N	187.239	0.446	0	50	ACAA	
COC(=O)c1c(C(=O)O)n[nH]c1C	139028967	NGRRYHBWFLFQBW-UHFFFAOYSA-N	184.151	0.203	0	50	ACAA	
O[C@H]1CCC2(CCNCC2)C1	148606009	RLNYCLISEYDAOG-QMMMGPOBSA-N	155.241	0.901	0	50	ACAA	
COC(=O)C(=O)Nc1ccccc1O	166761011	QBDKUTJPVTUEPL-UHFFFAOYSA-N	195.174	0.504	0	50	ACAA	
OC1([C@H]2CCCNC2)CC1	211755462	HRDZLBHYWQAIOV-ZETCQYMHSA-N	141.214	0.511	0	50	ACAA	
C[C@H]1CC[C@@H](C)N[C@H]1C(=O)O	669385173	GOCVBMFWETZPKW-RRKCRQDMSA-N	157.213	0.848	0	50	ACAA	
C[C@@H]1CC[C@@H](C2OCCO2)NC1	1535539158	OZHFHRNZFBIAAR-SFYZADRCSA-N	171.240	0.747	0	50	ACAA	
N[C@H]1[C@H]2CCC[C@H]2[C@H]1O	1554770565	ZCGHPWOGZWDUHI-BNHYGAARSA-N	127.187	0.105	0	50	ACAA	
O[C@H]1CC[C@]2(CC1)CNCCO2	1857530201	HVPXYMYPIWIGKX-KYZUINATSA-N	171.240	0.280	0	50	ACAA	
CC(C)C[C@@H](N)C(=O)O	388396	ROHFNLRQFUQHCH-RXMQYKEDSA-N	131.175	0.444	0	50	ACAA	endogenous,in-man
O=C(O)[C@H]1CCOC1	389610	BOTREHHXSQGWTR-BYPYZUCNSA-N	116.116	0.108	0	50	ACAA	in-vitro
N[C@H](CO)[C@@H](O)c1ccccc1	394588	JUCGVCVPNPBJIG-BDAKNGLRSA-N	167.208	0.040	0	50	ACAA	in-vitro
CCCCNCCO	1587838	LJDSTRZHPWMDPG-UHFFFAOYSA-N	117.192	0.368	0	50	ACAA	
Nc1nnc(-c2cnccn2)s1	2582674	RZQAPYLIQLXNLV-UHFFFAOYSA-N	179.208	0.577	0	50	ACAA	in-vitro
NC[C@@H](O)c1cccnc1	4245373	BTKNUYMZBBWHIM-SSDOTTSWSA-N	138.170	0.074	0	50	ACAA	in-vitro
NC1CCN(C(=O)c2ccco2)CC1	4299055	YEHVHAZOHWSZJH-UHFFFAOYSA-N	194.234	0.843	0	50	ACAA	in-vitro
Cc1nccn1[C@@H](C)CO	5116504	SZDCMPPNMYJCAC-LURJTMIESA-N	140.186	0.745	0	50	ACAA	
C[C@H](O)Cc1cnccn1	12397661	DQCMZEXRKHOUBG-LURJTMIESA-N	138.170	0.400	0	50	ACAA	
Oc1nsnc1N1CCOCC1	13122925	DWUZILHYAJBUBR-UHFFFAOYSA-N	187.224	0.080	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)C(F)(F)F	15442470	MPSBBPUJPYCDGC-UWTATZPHSA-N	157.091	0.049	0	50	ACAA	in-vitro
CN1CCOc2cc(C=O)cnc21	19851024	CVHLHSUUCRUZHB-UHFFFAOYSA-N	178.191	0.723	0	50	ACAA	in-vitro
C[C@@H](N)c1cnccn1	37467083	IIGXIHLJMZQHJY-RXMQYKEDSA-N	123.159	0.496	0	50	ACAA	in-vitro
Cc1cnc(C(=O)O)o1	38530122	ODPPPGVWSBDXFN-UHFFFAOYSA-N	127.099	0.681	0	50	ACAA	in-vitro
O=C(O)COC[C@@H]1CCOC1	44390493	GIZAGQSWSQRRPR-ZCFIWIBFSA-N	160.169	0.124	0	50	ACAA	in-vitro
Nc1nnc([C@H]2CCC(=O)N2)s1	54957003	BSDXEPKNVVNLKW-GSVOUGTGSA-N	184.224	0.071	0	50	ACAA	in-vitro
CCC[C@@H](CN)C(=O)OCC	66348358	QOIXAMBISULXTR-ZETCQYMHSA-N	159.229	0.925	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1CC(=O)CCO1	85210360	MECFFZNWFZDTRY-SSDOTTSWSA-N	172.180	0.298	0	50	ACAA	in-vitro
O=c1ccn(-c2ccccn2)[nH]1	114099864	UAPKLGLVGBGMRA-UHFFFAOYSA-N	161.164	0.561	0	50	ACAA	in-vitro
CC(=O)N1CCCC12CCNCC2	211338869	SRDWENYJIHXXFO-UHFFFAOYSA-N	182.267	0.751	0	50	ACAA	
O=C(O)c1cc(C2CC2)n[nH]c1=O	238717169	ZRKMXRVAAKJWGX-UHFFFAOYSA-N	180.163	0.346	0	50	ACAA	
C1COC[C@H](CC2CCOCC2)N1	259095423	JPMNMLHPVNQMRO-JTQLQIEISA-N	185.267	0.792	0	50	ACAA	
O=C(O)C1([C@@]2(O)CCCNC2)CCC1	675050564	AKNUCEHGNSHZRZ-SNVBAGLBSA-N	199.250	0.356	0	50	ACAA	
C=CC(=O)NCC1(C(N)=O)CCCC1	791366352	JEUIZUFKPVISBJ-UHFFFAOYSA-N	196.250	0.334	0	50	ACAA	
CO[C@H]1CN2CCC[C@]2(C(=O)O)C1	1536220623	VWYBZKWKJYTOSD-VXNVDRBHSA-N	185.223	0.324	0	50	ACAA	
CC[C@H](C)CNCCO	1655728	LYOUIPAWIRANIU-ZETCQYMHSA-N	131.219	0.614	0	50	ACAA	
CCC[C@@]1(C)CC(=O)NC1=O	2003964	VXXGMHKGORIRTK-QMMMGPOBSA-N	155.197	0.839	0	50	ACAA	
CCNCc1nccn1C	4243967	FZEVGHJNAKWZTR-UHFFFAOYSA-N	139.202	0.530	0	50	ACAA	in-vitro
O[C@H]1CCCC[C@H]1O	12358869	PFURGBBHAOXLIO-OLQVQODUSA-N	116.160	0.282	0	50	ACAA	in-vitro
C1Cn2c(nnc2C2CC2)CN1	26894614	XVXXWVBIKKLTRG-UHFFFAOYSA-N	164.212	0.259	0	50	ACAA	in-vitro
CNC(=O)CN1CCC(C)CC1	32668150	WJSITFWMUQEBDZ-UHFFFAOYSA-N	170.256	0.464	0	50	ACAA	in-vitro
C[C@@H]1NC(=O)[C@H]1C	34200456	HUCDNALJLARZTQ-IMJSIDKUSA-N	99.133	0.141	0	50	ACAA	
Cc1onc(C(=O)O)c1CO	34925277	GQAVZNPQIZLWLC-UHFFFAOYSA-N	157.125	0.174	0	50	ACAA	in-vitro
NCc1ccnc(F)c1	35569962	LPEUVSAZSYDINS-UHFFFAOYSA-N	126.134	0.679	0	50	ACAA	in-vitro
Nc1nc(C2CC2)c[nH]1	42684308	LHDVWRMWQJIACV-UHFFFAOYSA-N	123.159	0.869	0	50	ACAA	in-vitro
COC(=O)C1(N)CCCC1	54320219	VLNNACMZTDZCFH-UHFFFAOYSA-N	143.186	0.431	0	50	ACAA	biogenic,in-vitro
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100505558	NIDNOXCRFUCAKQ-AXMZGBSTSA-N	182.175	0.594	0	50	ACAA	biogenic,in-vitro
Cc1c(C(C)C)c(=O)[nH]c2ncnn12	129027486	TXTIUZJQNLKIHB-UHFFFAOYSA-N	192.222	0.849	0	50	ACAA	
OC1([C@@H]2CCCNC2)CC1	211755550	HRDZLBHYWQAIOV-SSDOTTSWSA-N	141.214	0.511	0	50	ACAA	
CC(=O)OCC(=O)c1cccnc1	238140585	VCBWQDOJGNFNNI-UHFFFAOYSA-N	179.175	0.827	0	50	ACAA	
COC(=O)[C@@H](O)[C@H](O)c1ccccc1	403249	IXDRYSIPXMREGK-BDAKNGLRSA-N	196.202	0.254	0	50	ACAA	
CCOC(=O)OC	2556811	JBTWLSYIZRCDFO-UHFFFAOYSA-N	104.105	0.789	0	50	ACAA	in-vitro
NCC(=O)Nc1ccc(F)cc1	4201715	QILHBMOLSGACTC-UHFFFAOYSA-N	168.171	0.723	0	50	ACAA	in-vitro
O=C(O)c1ccccc1[S@@](=O)O	4566297	KRSZKHITONYRDD-UHFFFAOYSA-N	186.188	0.965	0	50	ACAA	
O=C(O)C[C@@H]1C[C@H]1CC(=O)O	5224855	JSRDBEGXQDOKHA-WHFBIAKZSA-N	158.153	0.572	0	50	ACAA	
CC(C)CC[C@@H](N)C(=O)O	5453817	FMUMEWVNYMUECA-ZCFIWIBFSA-N	145.202	0.835	0	50	ACAA	in-vitro
CCn1cccn1	6125795	FLNMQGISZVYIIK-UHFFFAOYSA-N	96.133	0.903	0	50	ACAA	in-vitro
Cc1nc(CN)cs1	6319389	ZCKAEFOHSOQKHN-UHFFFAOYSA-N	128.200	0.910	0	50	ACAA	in-vitro
COC(=O)c1cccc(N)c1C(=O)O	14985553	QTTPQSUTBSWBFL-UHFFFAOYSA-N	195.174	0.754	0	50	ACAA	in-vitro
Nc1nc2ccccc2[nH]c1=O	18081005	QBBADXPVZMYLKN-UHFFFAOYSA-N	161.164	0.505	0	50	ACAA	
CC(=O)N[C@@H](C)c1cn(C)nc1C	20785536	SUXHIWHGJOSFNC-LURJTMIESA-N	181.239	0.926	0	50	ACAA	
CC1(C)OC[C@@H]2CCC(=O)N21	34141351	YTXXRLXVAZGQAL-LURJTMIESA-N	155.197	0.744	0	50	ACAA	
COC(=O)c1cc2c(nc1N)CCC2	71790836	CGVQVMVKJLUKRP-UHFFFAOYSA-N	192.218	0.939	0	50	ACAA	in-vitro
O=C1N(c2ccccc2)CC12CNC2	72194303	JGOYKNYAYFJVST-UHFFFAOYSA-N	188.230	0.623	0	50	ACAA	in-vitro
COc1ccc([C@H]2CNCCN2)cc1	95067852	INKLSJITWMAFRT-LLVKDONJSA-N	192.262	0.929	0	50	ACAA	in-vitro
O=C1OC[C@@]2(c3ccccn3)C[C@H]12	100021734	PKMRSAWOGMFTNH-XCBNKYQSSA-N	175.187	0.896	0	50	ACAA	
O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	100433840	GPIUUMROPXDNRH-AXMZGBSTSA-N	163.176	0.081	0	50	ACAA	in-vitro
CCOC(=O)[C@]1(C)C[C@H](O)C1	103536216	QBOGWOWEVMVLTQ-FKQCQYRASA-N	158.197	0.711	0	50	ACAA	
CNc1nnc(Cl)cc1N	141992938	XHOMYBHGWYGYMI-UHFFFAOYSA-N	158.592	0.754	0	50	ACAA	
N[C@@H](C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2	251520460	WSYBJHMJCCMCNJ-DKXJUACHSA-N	169.224	0.835	0	50	ACAA	
CCOC(=O)c1cnc2n1CCCN2	259871717	UHJFLDRPOGQOJF-UHFFFAOYSA-N	195.222	0.875	0	50	ACAA	
O=[N+]([O-])C1=CCCCO1	261493867	LAVMCRWGHJXVLJ-UHFFFAOYSA-N	129.115	0.915	0	50	ACAA	
COc1cccc(C(=O)N(C)C)n1	306394019	FEPAUEIPRBGKBZ-UHFFFAOYSA-N	180.207	0.792	0	50	ACAA	
OC[C@H]1CNC2(CCOCC2)C1	1772717929	JXAVEFFTHCFRPE-MRVPVSSYSA-N	171.240	0.137	0	50	ACAA	
NN1CCc2ccccc21	153910	WLFGGJFWKXTOGJ-UHFFFAOYSA-N	134.182	0.923	0	50	ACAA	in-vitro
O=C(O)CCN1CCCC1	811647	BRSKDXVJFXXUKX-UHFFFAOYSA-N	143.186	0.557	0	50	ACAA	in-vitro
COC(=O)c1nc(N)sc1C	873629	ZPFCEYUYBJVUED-UHFFFAOYSA-N	172.209	0.820	0	50	ACAA	in-vitro
C[n+]1cccc(O)c1	1635609	FZVAZYLFYPULKX-UHFFFAOYSA-O	110.136	0.217	0	50	ACAA	in-vitro
O=C(O)CCSCC(=O)O	1999514	MLLYDWHLZFTQBY-UHFFFAOYSA-N	164.182	0.279	0	50	ACAA	in-man
N[C@H](C(=O)O)c1ccc2c(c1)OCO2	2570797	VFERSVITJKMHLM-QMMMGPOBSA-N	195.174	0.500	0	50	ACAA	in-vitro
O=C(O)c1cc(-c2cnccn2)[nH]n1	6740892	CRXNDMKZOCJVFF-UHFFFAOYSA-N	190.162	0.565	0	50	ACAA	in-vitro
Cc1nccnc1NN	8649797	RHAVXJNOFDFYPM-UHFFFAOYSA-N	124.147	0.071	0	50	ACAA	in-vitro
COC(=O)[C@@H](CN)C(F)(F)F	16159510	IWNHSPZURKMJSI-GSVOUGTGSA-N	171.118	0.297	0	50	ACAA	in-vitro
CNCCCOC	19091107	HJELPNLGHMWKQT-UHFFFAOYSA-N	103.165	0.242	0	50	ACAA	in-vitro
CCc1nn2cc(CN)nc2s1	20221843	ARPICECESPVCEA-UHFFFAOYSA-N	182.252	0.812	0	50	ACAA	
NCCOc1ccc(OCCN)cc1	30834310	WBVRBDYCSNZULV-UHFFFAOYSA-N	196.250	0.362	0	50	ACAA	in-vitro
C[C@]1(N)CCC[C@H]1CO	32098960	CDXIZMCKBSBIMQ-BQBZGAKWSA-N	129.203	0.496	0	50	ACAA	in-vitro
C[C@H](N)[C@H]1CCCCN1	34927094	JBZRHQMTFCUHPD-NKWVEPMBSA-N	128.219	0.476	0	50	ACAA	
COC(=O)Cc1cc(C)n[nH]1	35015938	PZOBTOSWLVLRRG-UHFFFAOYSA-N	154.169	0.434	0	50	ACAA	
O=C1N[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]12	104286047	PXVPYHYSHODJCI-YMJWHCTPSA-N	161.204	0.553	0	50	ACAA	
NC1(C(=O)O)C[C@H]2CC[C@@H](C2)C1	145974364	WJZYQLDYQNFZHI-BQBZGAKWSA-N	169.224	0.979	0	50	ACAA	
COC(=O)c1cnc(N)c(C)n1	149867148	VHPMMHPKVKRXNN-UHFFFAOYSA-N	167.168	0.154	0	50	ACAA	
NC(=O)c1ccc2c(c1)CCNCC2	199461058	BTQUQVZICPDNLU-UHFFFAOYSA-N	190.246	0.474	0	50	ACAA	
FC[C@@H]1CC(F)(F)CN1	211702545	SGHYQSNGUFIVAS-BYPYZUCNSA-N	139.120	0.953	0	50	ACAA	
NCc1ccc2c(n1)OCCO2	214958027	XVPXGFKGCOWQPI-UHFFFAOYSA-N	166.180	0.312	0	50	ACAA	
O=C1[C@@H]2[C@H]3[C@@H](O)[C@H]4[C@@H]5C[C@H]([C@@H]14)[C@@H]2[C@@H]35	241132996	JNVWBGCXBWEFQC-CUVVFODMSA-N	176.215	0.304	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@H]1C[C@H]2C(=O)O	307470993	WLSWKHIKVUKXAW-ULAWRXDQSA-N	169.224	0.835	0	50	ACAA	
Fc1cnc(NCC2CSC2)nc1	575485704	BWRRCELJPLMMML-UHFFFAOYSA-N	199.254	1.391	0	50	ACAA	
CN(C)CC12CC(CN1)C2	575489371	CPVATKXOEFTSOY-UHFFFAOYSA-N	140.230	0.300	0	50	ACAA	
COc1cc(COCC(=O)O)ccn1	585139237	XIXIALUMLBPJHA-UHFFFAOYSA-N	197.190	0.691	0	50	ACAA	
NC12CCCC(O)(C1)C2	689684402	AWODUPBUOJXQJK-UHFFFAOYSA-N	127.187	0.393	0	50	ACAA	
COC[C@H](N)[C@@]1(O)CCC[C@@H](C)C1	958528335	NDIDMCCSSCFBGY-KXUCPTDWSA-N	187.283	0.901	0	50	ACAA	
CC(C)(O)[C@H](N)c1nccs1	958528512	PJRSHMXHFKBMLD-RXMQYKEDSA-N	172.253	0.914	0	50	ACAA	
C=CC(=O)N1CC[C@H](c2ncon2)C1	1776005063	ZDYGQRKCQVCXPU-ZETCQYMHSA-N	193.206	0.572	0	50	ACAA	
C1CN[C@H]2[C@H]3CC[C@@H](N3)[C@H]2C1	1857781418	QLSCHMHOXQDMHT-FNCVBFRFSA-N	152.241	0.489	0	50	ACAA	
Nc1ccncc1N	164000	OYTKINVCDFNREN-UHFFFAOYSA-N	109.132	0.246	0	50	ACAA	world
NC(=O)Cc1cscn1	1671163	JJSRACWXUSIJFT-UHFFFAOYSA-N	142.183	0.171	0	50	ACAA	in-vitro
Nc1ncc(F)cc1F	2510831	JVLFMTZUPSBCNJ-UHFFFAOYSA-N	130.097	0.942	0	50	ACAA	in-vitro
C[C@H]1CNCC[C@H]1C(=O)O	4202443	WLGOHASCUQHBRC-NTSWFWBYSA-N	143.186	0.317	0	50	ACAA	
Nc1nc(Cl)nc2[nH]ncc12	4353473	BRZGPZOZVWMCDL-UHFFFAOYSA-N	169.575	0.589	0	50	ACAA	in-vitro
OCCC[C@H]1CCCNC1	6855276	CHCGEJVYCWSXML-MRVPVSSYSA-N	143.230	0.759	0	50	ACAA	in-vitro
Cc1nc[nH]c(=O)c1C	8700020	HKZKHJGXIOEURG-UHFFFAOYSA-N	124.143	0.387	0	50	ACAA	in-vitro
CCOC(=O)[C@H]1C[C@H]1C(=O)OCC	12413118	SXLDHZFJMXLFJU-KNVOCYPGSA-N	186.207	0.749	0	50	ACAA	
CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)C1	13829491	UKPIBFMHHUEUQR-DTORHVGOSA-N	184.191	0.810	0	50	ACAA	in-vitro
CC(=O)N1CCCCC[C@@H]1C(=O)O	16696771	XWYTXWHLVJKYBA-MRVPVSSYSA-N	185.223	0.862	0	50	ACAA	in-vitro
COCC(C)(C)CN	19092743	PQUOEPYRTBAJTK-UHFFFAOYSA-N	117.192	0.618	0	50	ACAA	in-vitro
C[C@@H](N)c1ncc[nH]1	35255572	IIRFPANPYNPFMC-SCSAIBSYSA-N	111.148	0.429	0	50	ACAA	in-vitro
Cc1nc(CN2CCNCC2)oc1C	37909128	UXSPOOMNZAMVAH-UHFFFAOYSA-N	195.266	0.697	0	50	ACAA	in-vitro
CN(C)C[C@H]1CCCN1	39141204	SGIJBHQBXMMPRH-SSDOTTSWSA-N	128.219	0.300	0	50	ACAA	in-vitro
OCc1cnc(Cl)cn1	64033796	YUTQYZGRAJOIJV-UHFFFAOYSA-N	144.561	0.622	0	50	ACAA	in-vitro
C[C@]1(F)CCNC1	72266346	OKAPCSXSRDTDMC-YFKPBYRVSA-N	103.140	0.708	0	50	ACAA	in-vitro
C=CC[C@](C)(C(=O)O)N(C)C	144228887	SPQSMIVNVQVYMP-MRVPVSSYSA-N	157.213	0.967	0	50	ACAA	
O=C1[C@H](O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	201403001	UDDIWRLVXQHDBU-TVNFTVLESA-N	150.177	0.368	0	50	ACAA	
COC(=O)c1nc(C)no1	202929598	RQJWAHOXIZKHPT-UHFFFAOYSA-N	142.114	0.165	0	50	ACAA	
Cc1cncc2nnc(C(=O)O)n12	255190214	VRGHVSSTWNZVJY-UHFFFAOYSA-N	178.151	0.131	0	50	ACAA	
CCCN1C(=O)CC[C@@H]1O	334162908	GXDIKJFTBNCMGS-LURJTMIESA-N	143.186	0.337	0	50	ACAA	
C[C@H](N)c1nn(C)cc1O	685939332	RYFSOJLJCKEYBP-BYPYZUCNSA-N	141.174	0.145	0	50	ACAA	
CC(C)(O)[C@@H](N)c1ccns1	958528730	SYSUMHUSLBLCJJ-LURJTMIESA-N	172.253	0.914	0	50	ACAA	
N[C@@H]1CS(=O)(=O)C12CCCC2	1535645826	DBUWLRMTYZNYFU-ZCFIWIBFSA-N	175.253	0.055	0	50	ACAA	
COC1(OC)CC[C@H](CN)C1	1772716094	ORMCOVIIXSAWNQ-ZETCQYMHSA-N	159.229	0.734	0	50	ACAA	
C=CC(=O)N1CC[C@H](C(=O)O)C1(C)C	1776003300	IEQPZCFATCHZKH-SSDOTTSWSA-N	197.234	0.884	0	50	ACAA	
CCC[C@]1(CO)CCNC[C@H]1O	1800410337	QDJJGZPMVLPLOL-RKDXNWHRSA-N	173.256	0.119	0	50	ACAA	
COC[C@@]12CC[C@@](N)(CO1)C2	1857783448	PMGHKTUYUYNVEI-YUMQZZPRSA-N	157.213	0.283	0	50	ACAA	
NC(=O)Cc1nc2ccccc2[nH]1	210139	STRDCKXOEFPOCT-UHFFFAOYSA-N	175.191	0.591	0	50	ACAA	in-vitro
CNC(=O)[C@H]1COc2ccccc2O1	290107	OBOAPYIYGLQNIM-SECBINFHSA-N	193.202	0.572	0	50	ACAA	
CCC(O)(CC)C(=O)O	388240	LXVSANCQXSSLPA-UHFFFAOYSA-N	132.159	0.622	0	50	ACAA	endogenous,in-man
CC[n+]1ccn(C)c1	388672	NJMWOUFKYKNWDW-UHFFFAOYSA-N	111.168	0.333	0	50	ACAA	in-vitro
COC(=O)CC(OC)OC	409270	SMCVPMKCDDNUCQ-UHFFFAOYSA-N	148.158	0.168	0	50	ACAA	
C=CC(=O)OCC	1586528	JIGUQPWFLRLWPJ-UHFFFAOYSA-N	100.117	0.736	0	50	ACAA	endogenous,in-man
C[C@H](N)[C@H]1CCCCNC1=O	3191774	CKDIVWATOSYNJT-NKWVEPMBSA-N	156.229	0.250	0	50	ACAA	
CCOCCC(=O)OC	14507056	HSDFKDZBJMDHFF-UHFFFAOYSA-N	132.159	0.586	0	50	ACAA	
NCc1noc([C@H]2CCCO2)n1	21953108	VURLXSWIIQBSAS-RXMQYKEDSA-N	169.184	0.380	0	50	ACAA	in-vitro
CO[C@H](C)[C@H](C)O	32210948	HJHFJCUIVDTESF-CRCLSJGQSA-N	104.149	0.402	0	50	ACAA	in-vitro
CON(C)C(=O)C1CCOCC1	35633103	QURBKRFUFINPQC-UHFFFAOYSA-N	173.212	0.433	0	50	ACAA	in-vitro
COc1cccnc1C(=N)N	71186677	AUICGMWGBBDWFF-UHFFFAOYSA-N	151.169	0.374	0	50	ACAA	in-vitro
COC(=O)c1c(N)cccc1O	82046544	BZDGFJYGNNWRKC-UHFFFAOYSA-N	167.164	0.761	0	50	ACAA	in-vitro
C[C@@H]1CCCN[C@H]1CO	82164408	SHIBACMNDDHGAQ-RQJHMYQMSA-N	129.203	0.367	0	50	ACAA	in-vitro
FC1(C2CC2)CNC1	91305803	AOUFJTIBSZYCPM-UHFFFAOYSA-N	115.151	0.708	0	50	ACAA	in-vitro
CC(=O)N[C@H]1CC[C@@H](O)CC1	102956918	HWAFCRWGGRVEQL-ZKCHVHJHSA-N	157.213	0.426	0	50	ACAA	in-vitro
Cn1cc(N)c(-c2cnccn2)n1	122708031	ADQOWLAXRIMKHX-UHFFFAOYSA-N	175.195	0.459	0	50	ACAA	
CCOC(=O)Cc1ncc(O)cn1	166213377	PTXOCUHPLFTGSC-UHFFFAOYSA-N	182.179	0.288	0	50	ACAA	
CN1CCC([C@@](C)(N)CO)CC1	215018790	KPHKAWAASZNKGE-VIFPVBQESA-N	172.272	0.038	0	50	ACAA	
O=C1CCC[C@@H]2CN[C@@H](C(=O)O)[C@@H]12	238638282	DMNSDPZPAJSLEE-LPBLVHEISA-N	183.207	0.028	0	50	ACAA	
Oc1cnn(C2CC2)c1	257883543	FOLFJWGZNWRJLM-UHFFFAOYSA-N	124.143	0.924	0	50	ACAA	
N[C@@H](C1CC1)[C@]1(O)CCCSC1	958528295	LXOWMFVKTZFXEH-IUCAKERBSA-N	187.308	0.982	0	50	ACAA	
COC(=O)c1cc(CCCN)on1	1857780351	SOZFGLAYEAKNQD-UHFFFAOYSA-N	184.195	0.353	0	50	ACAA	
Nc1ccc(C(=O)O)c(O)c1	922	WUBBRNOQWQTFEX-UHFFFAOYSA-N	153.137	0.673	0	50	ACAA	fda
CN1CSC[C@@H]1C(=O)O	1743372	HAWVIMZLOKHWMU-SCSAIBSYSA-N	147.199	0.076	0	50	ACAA	in-vitro
CNCCCCNC	2389845	CZPRYVBLOUZRGD-UHFFFAOYSA-N	116.208	0.205	0	50	ACAA	in-vitro
O=C1Nc2c(C(=O)O)cccc2C1=O	2496760	ROODQCZSWXEDJL-UHFFFAOYSA-N	191.142	0.520	0	50	ACAA	in-vivo
Nc1nnc2c(n1)-c1ccccc1C2=O	3205020	FIIKLJHMYQMYSB-UHFFFAOYSA-N	198.185	0.665	0	50	ACAA	
CNCc1cc(C)[nH]n1	4453800	HEWBDSWDDPJBLU-UHFFFAOYSA-N	125.175	0.438	0	50	ACAA	in-vitro
CNCCNC(=O)OC(C)(C)C	6615295	GKWGBMHXVRSFRT-UHFFFAOYSA-N	174.244	0.731	0	50	ACAA	in-vitro
O=c1cnc2ccccc2[nH]1	8614494	FFRYUAVNPBUEIC-UHFFFAOYSA-N	146.149	0.923	0	50	ACAA	in-vitro
C[C@H](O)CN1C[C@@H](C)OC1=O	12470996	HJXDCFUIDHJETK-NTSWFWBYSA-N	159.185	0.208	0	50	ACAA	in-vitro
C[C@@H]1CN(C(=O)C(C)(C)C)CCN1	14984842	XCVMVRBLFPBDIN-MRVPVSSYSA-N	184.283	0.853	0	50	ACAA	
Cc1n(-c2ccccc2)nn[n+]1C	17105000	NTPHLFWDCOBHSU-UHFFFAOYSA-N	175.215	0.400	0	50	ACAA	
CN(C)CCNCc1ccco1	19255317	FSUKHKIOJCSGHL-UHFFFAOYSA-N	168.240	0.931	0	50	ACAA	in-vitro
CC[C@](C)(CN)N1CCOCC1	19413947	RNGALZNABGSEIF-SECBINFHSA-N	172.272	0.446	0	50	ACAA	in-vitro
CN1CC[C@]2(CCCNC2)C1=O	23508769	LWGBOQLUNPTPFH-VIFPVBQESA-N	168.240	0.218	0	50	ACAA	
NCc1cccc(CC(=O)O)c1	29043818	OMILONVYAUZURK-UHFFFAOYSA-N	165.192	0.772	0	50	ACAA	in-vitro
CCOC(=O)c1cc(CO)[nH]n1	38890064	NRCLMYRLGIMSIX-UHFFFAOYSA-N	170.168	0.079	0	50	ACAA	in-vitro
CC1(O)CCN(C2CCNCC2)CC1	83824357	GAFCCFSRWSVRLG-UHFFFAOYSA-N	198.310	0.585	0	50	ACAA	
COC(=O)c1n[nH]c2cnccc12	89157549	ZTRBXQLGXSJJAH-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
Cn1cc(Br)nc1N	97758751	XCYLZDSDXABYQL-UHFFFAOYSA-N	176.017	0.765	0	50	ACAA	
Cc1cnnn1C1CCNCC1	143827647	VMPRGXHRBMHXOH-UHFFFAOYSA-N	166.228	0.511	0	50	ACAA	
CCB(CC)OC(=O)CNC	169873130	QPEVNWUJUCGZMC-UHFFFAOYSA-N	157.022	0.780	0	50	ACAA	
Cn1c(C(=O)O)cc2cnc(N)nc21	238529573	XMTJZHAYRDWQEX-UHFFFAOYSA-N	192.178	0.249	0	50	ACAA	
CC1(C)CCNCC[S@@]1=O	238854039	MHKDUWUTBYSSPA-JTQLQIEISA-N	161.270	0.507	0	50	ACAA	
CN(CCCO)Cc1ccns1	404361196	VFXXUPUWVAOPAQ-UHFFFAOYSA-N	186.280	0.957	0	50	ACAA	
O=C(O)[C@@H]1NCCOC12CCCC2	585671774	YMGUUGKONQWUGY-ZETCQYMHSA-N	185.223	0.372	0	50	ACAA	
N[C@@H](C1CC1)C1(O)CCOCC1	958528306	LYRZYSKLFOBQNO-QMMMGPOBSA-N	171.240	0.265	0	50	ACAA	
C[C@@]1(N)CCO[C@]12CC2(F)F	1535645631	LXHCNMXXGMVANQ-PHDIDXHHSA-N	163.167	0.902	0	50	ACAA	
CO[C@H]1C[C@H](NC2=N[C@@H](C)CN2C)C1	1776004037	LQVGCMZSEOENGB-CIUDSAMLSA-N	197.282	0.443	0	50	ACAA	
COc1cc(N)c(C(=O)O)cc1OC	154784	HJVAVGOPTDJYOJ-UHFFFAOYSA-N	197.190	0.984	0	50	ACAA	biogenic,in-vitro
CC(C)CC(N)=O	158116	SANOUVWGPVYVAV-UHFFFAOYSA-N	101.149	0.518	0	50	ACAA	biogenic,investigational
CC(=O)CCn1cccn1	500141	YGSSCNXKGBWTBR-UHFFFAOYSA-N	138.170	0.862	0	50	ACAA	
CS(=O)(=O)c1ccc(O)c(N)c1	1509733	SFLMBHYNCSYPOO-UHFFFAOYSA-N	187.220	0.378	0	50	ACAA	
CN1CCCC(=O)CC1	2581126	HXCVYSRFFKEHEA-UHFFFAOYSA-N	127.187	0.671	0	50	ACAA	in-vitro
Oc1ncnc2nccnc12	11612695	UWWUXWWWOUNMKW-UHFFFAOYSA-N	148.125	0.125	0	50	ACAA	in-vitro
COc1cc(N)no1	21298963	PVDLBNRYTGXVPC-UHFFFAOYSA-N	114.104	0.265	0	50	ACAA	in-vitro
O=c1[nH]c(O)cc2ncccc12	71791117	PMMUIIWXUKYPAQ-UHFFFAOYSA-N	162.148	0.629	0	50	ACAA	
CC(C)(C)OC(=O)N1C[C@@H]2NCC[C@H]21	95630799	BDVMAANWMDTLFP-JGVFFNPUSA-N	198.266	0.968	0	50	ACAA	
FC(F)O[C@@H]1CCNC1	95883980	CENPMZAOUBNUCY-SCSAIBSYSA-N	137.129	0.588	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@@H](N)CC1	100020459	FFKGMXGWLOPOAO-LJGSYFOKSA-N	157.213	0.677	0	50	ACAA	
NC(=S)Nc1ccc(CCO)cc1	117449803	VXMAVEMSNLBADM-UHFFFAOYSA-N	196.275	0.877	0	50	ACAA	
COC(=O)N(C)CCCO	238405828	ZOZILPSQKJNDDE-UHFFFAOYSA-N	147.174	0.067	0	50	ACAA	
CCN[C@@H]1COC[C@@H]1OCC	307738457	IATFNJLKKDVWQI-SFYZADRCSA-N	159.229	0.400	0	50	ACAA	
CCc1n[nH]cc1N1CC(C(=O)O)C1	685948688	TZAXLHWJBTVJRH-UHFFFAOYSA-N	195.222	0.493	0	50	ACAA	
CC(C)(C)[C@@H](N)[C@@]1(O)CCOC1	958528148	KAGDKKGXTBAZMX-VXNVDRBHSA-N	173.256	0.511	0	50	ACAA	
C[C@H](O)Cn1ccnc1-c1ncc[nH]1	1940197512	VTRLGWWDZGTETH-ZETCQYMHSA-N	192.222	0.654	0	50	ACAA	
COc1coc(CO)cc1=O	332235	RLWWKLWEBQOOAB-UHFFFAOYSA-N	156.137	0.141	0	50	ACAA	biogenic
Cn1c(=N)n(N)c2ccccc21	4981847	IHEOZZHQQVSCML-UHFFFAOYSA-N	162.196	0.173	0	50	ACAA	
CNCCn1ccnc1	6667698	UUHRZOGUDROUKQ-UHFFFAOYSA-N	125.175	0.103	0	50	ACAA	in-vitro
CC(=O)N[C@@H](C(=O)O)C1CCCC1	7986295	HHAXMWOBFBJFRE-MRVPVSSYSA-N	185.223	0.766	0	50	ACAA	in-vitro
N[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1C2	8575885	MPUVBVXDFRDIPT-CHKWXVPMSA-N	155.197	0.589	0	50	ACAA	in-vitro
CN(C)CC(=O)Nc1ccccc1N	8703580	UPOPLDABWIZNDH-UHFFFAOYSA-N	193.250	0.769	0	50	ACAA	in-vitro
O=Cc1c(C(=O)O)nc2ccccn12	11919724	AHMRVKNHZLTVMN-UHFFFAOYSA-N	190.158	0.845	0	50	ACAA	
OC[C@H](O)CCOCc1ccccc1	13380269	TVRPDIKPMQUOSL-LLVKDONJSA-N	196.246	0.947	0	50	ACAA	in-vitro
Cn1cncc1C(=O)O	19850648	PBEDVTDUVXFSMW-UHFFFAOYSA-N	126.115	0.118	0	50	ACAA	in-vitro
OCC/C=C/CCO	22060201	MWSXXXZZOZFTPR-OWOJBTEDSA-N	116.160	0.307	0	50	ACAA	in-vitro
OC[C@H]1CCCCNC1	26896547	UKEIQQPQNDQZRC-ZETCQYMHSA-N	129.203	0.368	0	50	ACAA	in-vitro
COC(=O)c1cc(CO)ccn1	35567313	WEIFQBALQLWZFZ-UHFFFAOYSA-N	167.164	0.361	0	50	ACAA	
CCOC(=O)c1cc([C@@H](C)O)on1	39340933	USAQNLVRCXORQI-RXMQYKEDSA-N	185.179	0.905	0	50	ACAA	in-vitro
Cc1cnc2c(c1)NC(=O)C2	44712947	ZQZHIBLCNOUOEM-UHFFFAOYSA-N	148.165	0.885	0	50	ACAA	in-vitro
NC(=O)c1cc2cccnc2[nH]1	45795811	CZXPBOPRQAPKGX-UHFFFAOYSA-N	161.164	0.662	0	50	ACAA	in-vitro
COC(=O)c1cnc(Cl)nc1N	49582219	VAMYEORYRWNWDD-UHFFFAOYSA-N	187.586	0.499	0	50	ACAA	in-vitro
COC(=O)[C@H]1CC[C@H](C)NC1	77011645	AJUGGHOVBBTHCD-BQBZGAKWSA-N	157.213	0.548	0	50	ACAA	in-vitro
C[C@H](CN)[C@H]1CCCN1C	82028005	BDFFLNPSIJVLES-HTQZYQBOSA-N	142.246	0.675	0	50	ACAA	in-vitro
Cc1nc2c(n1C)CNCC2	82841167	ZOSKVIRKDRGEHE-UHFFFAOYSA-N	151.213	0.374	0	50	ACAA	in-vitro
CN1CCOc2c1cnnc2Cl	95707515	BLAZWSLDVGWXAP-UHFFFAOYSA-N	185.614	0.959	0	50	ACAA	
COC(=O)c1cnc(OC)cc1OC	140905799	RBYAQCZNQYVIRE-UHFFFAOYSA-N	197.190	0.885	0	50	ACAA	
O=C1NCCC[C@@]12CCCCN2	238642810	VJPCXXOYSPTDTN-VIFPVBQESA-N	168.240	0.409	0	50	ACAA	
O=C(O)c1ncnc(Cl)c1F	238712261	CTMKNADCFBTSHO-UHFFFAOYSA-N	176.534	0.967	0	50	ACAA	
O=C1C[C@H](O)CC2(CCC2)N1	299805641	ZAACNFBPLMDUFG-LURJTMIESA-N	155.197	0.180	0	50	ACAA	
Cn1nccc1[C@@H](N)C1(O)CCC1	958527832	FZWVWOJJJXMGOZ-MRVPVSSYSA-N	181.239	0.335	0	50	ACAA	
COC(=O)C[S@@](=O)c1ccccc1	128903	JPPXZUDQIXZLIL-ZDUSSCGKSA-N	198.243	0.967	0	50	ACAA	
CC(=O)SCCN	1529688	YBWLIIDAKFNRBL-UHFFFAOYSA-N	119.189	0.225	0	50	ACAA	in-vitro
CNS(=O)(=O)Cc1ccccc1	1872796	NYLBABUQWKLNCW-UHFFFAOYSA-N	185.248	0.736	0	50	ACAA	in-vitro
Cc1cc(CN)[nH]n1	4992728	JDYUVIGEKYZHLK-UHFFFAOYSA-N	111.148	0.177	0	50	ACAA	in-vitro
Cc1cc(C)[nH]c(=O)n1	8579638	WHEQVHAIRSPYDK-UHFFFAOYSA-N	124.143	0.387	0	50	ACAA	in-vitro
O=C(O)[C@H]1CCCCn2nnnc21	14987833	UCVHFOGXOVXTGF-YFKPBYRVSA-N	182.183	0.025	0	50	ACAA	in-vitro
NCc1ccc(C(=O)O)cn1	16696875	KKVJAULLCCGPBX-UHFFFAOYSA-N	152.153	0.239	0	50	ACAA	in-vitro
CC(C)[C@@H](O)[C@H](C)O	32219577	RNKURRDNOYXATR-NTSWFWBYSA-N	118.176	0.384	0	50	ACAA	
CCc1ccn[nH]c1=O	91366092	VNACYEHVMBYPNU-UHFFFAOYSA-N	124.143	0.332	0	50	ACAA	in-vitro
CC1(C)CCNCCO1	116865178	OCMJEALURTVSCX-UHFFFAOYSA-N	129.203	0.775	0	50	ACAA	
COC(=O)c1c(N)nn2cccnc12	141102695	MSSFIBPQIHHMTM-UHFFFAOYSA-N	192.178	0.098	0	50	ACAA	
NCC(F)(F)C1(O)CCOCC1	257834164	KOXSEWAGWUYHOM-UHFFFAOYSA-N	181.182	0.122	0	50	ACAA	
O=C(O)CC1(CO)CCOCC1	257929299	SPFSHWXGUITEOV-UHFFFAOYSA-N	174.196	0.250	0	50	ACAA	
COC(=O)CC(F)(F)CCN	1857778963	WLRYOOXVCLROSL-UHFFFAOYSA-N	167.155	0.534	0	50	ACAA	
Cn1cc(/C=C/C(=O)O)cn1	1456653	PTIQETSIDLDEMZ-NSCUHMNNSA-N	152.153	0.518	0	50	ACAA	
N[C@H](c1ccccc1)P(=O)(O)O	1720908	ZKFNOUUKULVDOB-ZETCQYMHSA-N	187.135	0.822	0	50	ACAA	biogenic,in-vitro
CN1[C@H]2CSC[C@H]1CC(O)C2	1721854	DSYHKDDLZXNWCG-RNFRBKRXSA-N	173.281	0.557	0	50	ACAA	
C[C@@H](O)CNC(=O)OC(C)(C)C	2577026	YNJCFDAODGKHAV-ZCFIWIBFSA-N	175.228	0.892	0	50	ACAA	in-vitro
NC(=O)N[C@H](C(=O)O)c1ccccc1	3111987	GIOUOHDKHHZWIQ-ZETCQYMHSA-N	194.190	0.481	0	50	ACAA	in-vitro
Cc1ccc(F)c(S(N)(=O)=O)c1	3164632	VOJPGACLESFYOC-UHFFFAOYSA-N	189.211	0.782	0	50	ACAA	in-vitro
COC(=O)c1cccc(C(=O)O)c1N	4272156	UXQCFHRNRAGKOY-UHFFFAOYSA-N	195.174	0.754	0	50	ACAA	in-vitro
OC[C@H]1CCN(C2CC2)C1	11892480	AXEXOAWBGAKGAW-ZETCQYMHSA-N	141.214	0.463	0	50	ACAA	in-vitro
COCCn1ccc(C(=O)O)n1	11920512	TZXBGMDXAVJZAQ-UHFFFAOYSA-N	170.168	0.228	0	50	ACAA	in-vitro
COc1ccc2c(c1)NC(=O)[C@H]2N	19089406	UXGFTZFMDUXIPU-QMMMGPOBSA-N	178.191	0.647	0	50	ACAA	in-vitro
O=Cc1ccnc(N2CCOCC2)c1	20230829	VMFCHBZYIHUMQE-UHFFFAOYSA-N	192.218	0.731	0	50	ACAA	in-vitro
CC1(C)C[C@@H]1CN	21953293	FPMPHZAUZKHZNK-RXMQYKEDSA-N	99.177	0.991	0	50	ACAA	in-vitro
COC(=O)c1ncc[nH]1	22011174	JTAQRDQNFANUEK-UHFFFAOYSA-N	126.115	0.196	0	50	ACAA	in-vitro
NC(=O)c1nc(Cl)cnc1Cl	26459933	ZEJGTWZTXZLSLR-UHFFFAOYSA-N	192.005	0.882	0	50	ACAA	
C[C@H](O)CNC(=O)c1ccccc1	32007252	HVEKOIABBLJFPQ-QMMMGPOBSA-N	179.219	0.797	0	50	ACAA	in-vitro
O=C1NCCC[C@@H]1N1CCCCC1	75403506	SAQUDTWVZQIELT-VIFPVBQESA-N	182.267	0.751	0	50	ACAA	
COCCOCCOCCC(=O)O	83254027	HFCYTEWOPOCEBG-UHFFFAOYSA-N	192.211	0.141	0	50	ACAA	in-vitro
Cc1c([C@@H]2CNC(=O)C2)cnn1C	86553388	YOMGJTQENNBASM-ZETCQYMHSA-N	179.223	0.332	0	50	ACAA	in-vitro
CCOC(=O)c1n[nH]c2c1COCC2	94968089	NIQZAUPMNUPTMP-UHFFFAOYSA-N	196.206	0.659	0	50	ACAA	
COc1cccn2c(=O)[nH]nc12	116457357	FGCFLFXNOJDGQS-UHFFFAOYSA-N	165.152	0.031	0	50	ACAA	in-vitro
C[C@@H]1CC[C@H](C(=O)O)C[C@@H]1N	149379421	KUPBCZPXBMTAOQ-VQVTYTSYSA-N	157.213	0.835	0	50	ACAA	in-vitro
CNCC1(OC)CC1	213532728	GLOPTRHEHRAWLE-UHFFFAOYSA-N	115.176	0.385	0	50	ACAA	
O[C@@H]1CNC2(CCCC2)C1	221139072	YKYSATZNGNIOOI-ZETCQYMHSA-N	141.214	0.653	0	50	ACAA	
COC(=O)[C@@H](N)CCC(C)(F)F	238362360	MIKDVHPLTQDKAM-YFKPBYRVSA-N	181.182	0.922	0	50	ACAA	
O=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@@H]1[C@@H]1C[C@H]4[C@@H]3[C@@H]21	238856666	WTUFOKOJVXNYTJ-QOHSUUMQSA-N	174.199	0.512	0	50	ACAA	in-vitro
C[C@@H](COCC(=O)O)N1CCCC1	239637017	BIICXSQENTVGHJ-QMMMGPOBSA-N	187.239	0.572	0	50	ACAA	
C[C@@](O)(CN)[C@H]1CCCCO1	575563786	UXDQFMXPQCAQRZ-HTQZYQBOSA-N	159.229	0.265	0	50	ACAA	
CC(C)[C@H](N)[C@]1(O)CCCOCC1	958527507	AXGCFMYUXLXQNA-UWVGGRQHSA-N	187.283	0.901	0	50	ACAA	
COc1cc(OC)nc(OC)n1	135590	RJVAFLZWVUIBOU-UHFFFAOYSA-N	170.168	0.502	0	50	ACAA	
OC[C@@H](O)CN1CCc2ccccc21	254639	KMCUGWKATZWJOQ-JTQLQIEISA-N	193.246	0.402	0	50	ACAA	
Cc1ccc(C(=O)NCCC(=O)O)o1	350722	ZQZSVDYJAWBJAQ-UHFFFAOYSA-N	197.190	0.793	0	50	ACAA	
CC(=O)[C@H]1CCCO1	2026629	KWBQKUZVJVKXHI-ZCFIWIBFSA-N	114.144	0.754	0	50	ACAA	in-vitro
CC(=O)c1cnn(C)c1C	2559432	TXXZNYALZCZZSY-UHFFFAOYSA-N	138.170	0.931	0	50	ACAA	in-vitro
O=c1[nH]cnc2sccc12	4023433	JEDVKUHCDPPWNR-UHFFFAOYSA-N	152.178	0.985	0	50	ACAA	in-vitro
CCOc1ncc(F)c(N)n1	5863736	UNPWKSQAHRVMMH-UHFFFAOYSA-N	157.148	0.597	0	50	ACAA	
CN1CCC[C@@](C)(CO)C1	12384493	LIPHTBOSXYCXFC-MRVPVSSYSA-N	143.230	0.711	0	50	ACAA	in-vitro
Cc1cc(C)n2nc(N)nc2n1	17420493	PKNZUAYXDJNFPY-UHFFFAOYSA-N	163.184	0.323	0	50	ACAA	in-vitro
CCOC(=O)[C@@]12C[C@@H]1C(C)(C)OC2=O	33359746	XVIFTIQOLKZNCR-LHLIQPBNSA-N	198.218	0.891	0	50	ACAA	
CN(C)C[C@@H]1CCCO1	33506139	JKAJLDZOBJSTEW-ZETCQYMHSA-N	129.203	0.727	0	50	ACAA	
CC(C)(C)N1CC(N)C1	34278507	ZXCILCWPMKLEDC-UHFFFAOYSA-N	128.219	0.428	0	50	ACAA	in-vitro
CCc1cc(C(=O)OC)[nH]n1	35234448	BNHJTPCDNQDUPI-UHFFFAOYSA-N	154.169	0.759	0	50	ACAA	in-vitro
CCOC(=O)[C@@H](C)CNC1CC1	43612411	GQPJTQFHFDIHDF-ZETCQYMHSA-N	171.240	0.938	0	50	ACAA	in-vitro
OC1C[C@@H]2CC[C@H](C1)O2	45070467	CSGTZGMKSPXFEQ-DGUCWDHESA-N	128.171	0.689	0	50	ACAA	
COC(OC)c1nc(N)ncc1C	70461072	RALAQWRMEBNUOW-UHFFFAOYSA-N	183.211	0.659	0	50	ACAA	
Cc1[nH]c2ncnn2c(=O)c1Cl	100001937	IRXVAONSVXJDSS-UHFFFAOYSA-N	184.586	0.379	0	50	ACAA	
CN1CCC2(CC1)C[C@H](CO)CO2	110914925	MBPRGJJQXIDPSL-SECBINFHSA-N	185.267	0.480	0	50	ACAA	in-vitro
O=C1NC=N[C@H]2SC=C[C@H]12	143764944	HMBHCKZRUIUKPK-XINAWCOVSA-N	154.194	0.347	0	50	ACAA	
CCCC(=O)NCc1cnccn1	144386069	ZXXUKAAIDBSWER-UHFFFAOYSA-N	179.223	0.893	0	50	ACAA	
OC[C@H]1CC2(CCCC2)CN1	258609624	VSXUEKKOQGVIRJ-MRVPVSSYSA-N	155.241	0.901	0	50	ACAA	
COC(=O)[C@]1(CN)CC12CCOCC2	260187978	UMNVCCXTOBIORG-SNVBAGLBSA-N	199.250	0.305	0	50	ACAA	
C[C@H](N)CC1(O)CCOCC1	950756037	DOMCIKWDNPCMSA-ZETCQYMHSA-N	159.229	0.265	0	50	ACAA	
CC(=O)n1ccnc1	388370	VIHYIVKEECZGOU-UHFFFAOYSA-N	110.116	0.543	0	50	ACAA	in-vitro
NC(=O)NCc1cccnc1	389733	PWHUPFOHNXWYSH-UHFFFAOYSA-N	151.169	0.250	0	50	ACAA	
COC(CC(C)(C)O)OC	403202	RLJXZLBECCIWMU-UHFFFAOYSA-N	148.202	0.766	0	50	ACAA	
COC(=O)[C@@H](C)n1ccc(C)n1	2534357	CZCJDGZAGPDEKK-SSDOTTSWSA-N	168.196	0.926	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)C[C@@H](N)C(=O)O	2555099	MXWMFBYWXMXRPD-RXMQYKEDSA-N	189.211	0.130	0	50	ACAA	
C[C@@](O)(CC(=O)O)C(F)(F)F	4218624	JCJGOWYCFRASTM-SCSAIBSYSA-N	172.102	0.774	0	50	ACAA	in-vitro
CCOC(CN(C)C)OCC	4743574	SSFAUOAQOOISRQ-UHFFFAOYSA-N	161.245	0.947	0	50	ACAA	in-vitro
CC(=O)C(Sc1ncn[nH]1)C(C)=O	20899580	PZIHVSFUMBWKES-UHFFFAOYSA-N	199.235	0.443	0	50	ACAA	
CO[C@@H]1CCCN[C@H]1CC(C)=O	34214426	VNZVBGRNVIBWEU-DTWKUNHWSA-N	171.240	0.733	0	50	ACAA	
COC(=O)c1ccon1	35322845	BELORUTWNZRKML-UHFFFAOYSA-N	127.099	0.461	0	50	ACAA	in-vitro
O=C1Cc2ccncc2N1	100007761	HUCXRCCJHDFVCI-UHFFFAOYSA-N	134.138	0.576	0	50	ACAA	in-vitro
CNC(=O)NCCN1CCCCC1	136042608	QEVLLGNGYGEZSU-UHFFFAOYSA-N	185.271	0.401	0	50	ACAA	
C#CCCCCC[C@H](N)C(=O)O	149924066	KKQVZTIXWUMMAP-QMMMGPOBSA-N	169.224	0.982	0	50	ACAA	
CN(C)[C@@H]1CC[C@H]2CNC[C@H]21	167402973	DNBZMSWRBIYIPY-DJLDLDEBSA-N	154.257	0.546	0	50	ACAA	
Cc1c(C(=O)O)ccnc1C(=O)O	204399386	GBKJTNBQWNHJNX-UHFFFAOYSA-N	181.147	0.786	0	50	ACAA	
CCCOc1ncccc1C(N)=O	204511878	NXQJBRLUNCIHHF-UHFFFAOYSA-N	180.207	0.969	0	50	ACAA	
CCCC[C@@H]1CNC(=O)CN1	218622789	ZMWODWIJSDESIA-SSDOTTSWSA-N	156.229	0.265	0	50	ACAA	
CN1CC[C@](O)([C@@H](N)C(C)(C)C)C1	958528510	PGWQSZJURPMCDQ-WCBMZHEXSA-N	186.299	0.426	0	50	ACAA	
CC[C@@H](N)[C@]1(O)CCCSC1	958528723	SLQRHUVFNBMBHV-SFYZADRCSA-N	175.297	0.982	0	50	ACAA	
COc1ccc2no[n+]([O-])c2c1	155040	XCWFKHHSXPIDHN-UHFFFAOYSA-N	166.136	0.470	0	50	ACAA	
COc1cc(C)[n+]([O-])c(C)c1	392938	CMQDTHWXQUKRKA-UHFFFAOYSA-N	153.181	0.945	0	50	ACAA	
CCSc1ncc(CO)c(N)n1	399512	AKLCDMLJYNYRJK-UHFFFAOYSA-N	185.252	0.663	0	50	ACAA	in-vitro
CCn1ncc(C(=O)O)c1C	784470	YBGPNVREQFYRCD-UHFFFAOYSA-N	154.169	0.910	0	50	ACAA	in-vitro
NNc1nccc(C(F)(F)F)n1	1081192	XQCAINVUBSAUBJ-UHFFFAOYSA-N	178.117	0.781	0	50	ACAA	in-vitro
Cc1nc(N)c2nc[nH]c2n1	1628368	SMADWRYCYBUIKH-UHFFFAOYSA-N	149.157	0.244	0	50	ACAA	
CCOC(=O)C1(C(C)=O)CC1	1665827	DISZFIFAESWGBI-UHFFFAOYSA-N	156.181	0.919	0	50	ACAA	in-vitro
CC(=O)N[C@@H](C)C(C)=O	1689755	IRVPUNRJDRXQBL-BYPYZUCNSA-N	129.159	0.100	0	50	ACAA	
C[C@](O)(CN)c1ccccc1	2599330	BDNDQOCRJGGSJO-VIFPVBQESA-N	151.209	0.853	0	50	ACAA	in-vitro
NCCc1cscn1	3650900	VNRWRBJKPUBFDY-UHFFFAOYSA-N	128.200	0.644	0	50	ACAA	biogenic,in-vitro
N[C@H]1CC[C@H](C(=O)O)C1	4202466	MLLSSTJTARJLHK-WHFBIAKZSA-N	129.159	0.198	0	50	ACAA	in-vitro
O=C1N[C@@H]2CCCC[C@@H]12	4262582	SQHJLZVUXVHXKC-PHDIDXHHSA-N	125.171	0.675	0	50	ACAA	
CN(C)N=O	4658628	UMFJAHHVKNCGLG-UHFFFAOYSA-N	74.083	0.229	0	50	ACAA	endogenous,in-man
COC(=O)c1cc2[nH]cnc2cn1	27638232	PTZVKSLCCQTAJE-UHFFFAOYSA-N	177.163	0.745	0	50	ACAA	
O=C1CCC[C@@H]1Cn1cncn1	34276896	GPRWMSVIDJJDLK-SSDOTTSWSA-N	165.196	0.647	0	50	ACAA	
CCCC1=CC(=O)O[C@@H]1O	39319457	KQMCGGGTJKNIMC-ZETCQYMHSA-N	142.154	0.588	0	50	ACAA	in-vitro
Cc1cccc(CO)c1CO	113212118	JNLHTXWFICLYEY-UHFFFAOYSA-N	152.193	0.980	0	50	ACAA	
C1SC[C@H]2C[C@H]1N2	113484343	YLLQHWLPJVWHFL-RFZPGFLSSA-N	115.201	0.464	0	50	ACAA	
COC(=O)C[C@@H]1CCCNC1=O	139069338	ORIIOKDDSNXUNT-LURJTMIESA-N	171.196	0.076	0	50	ACAA	
CC(=O)c1nc(CO)c[nH]1	142759989	JXDVIQLWMKAZBS-UHFFFAOYSA-N	140.142	0.105	0	50	ACAA	
CN[C@@H]1CCN(C(=O)OC(C)C)C1	150127045	VYJKGRHBRIKLMJ-MRVPVSSYSA-N	186.255	0.825	0	50	ACAA	in-vitro
C[C@@H]1NCCN(CC2CC2)C1=O	205361905	LTXQTPXZBMQNJD-ZETCQYMHSA-N	168.240	0.217	0	50	ACAA	
C[C@@H]1C[C@@H](C)CN([C@H](C)C(N)=O)C1	217845133	NEMZPKYPNPZWHB-IWSPIJDZSA-N	184.283	0.838	0	50	ACAA	
O[C@H]1[C@H]2[C@@H]3C[C@H]4[C@@H]5[C@@H]([C@@H]1[C@@H]53)[C@H](O)[C@H]42	239403230	RQPANVDSQXLBNR-CPZIFFFESA-N	178.231	0.096	0	50	ACAA	
COC(=O)C1(CC(C)=O)CCNCC1	261334017	YHVPDDHDHNVKDL-UHFFFAOYSA-N	199.250	0.508	0	50	ACAA	
C[C@]1(C(F)(F)F)COCC(=O)N1	306640865	PXZLZYPFQHMUIC-RXMQYKEDSA-N	183.129	0.454	0	50	ACAA	
O=C(O)[C@H]1NCC12CCCC2	408525984	KPSWSDNHHBJSLK-ZCFIWIBFSA-N	155.197	0.603	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@H]2CCCCN2C1	885709460	DBFAMKTUFRFNTN-VHSXEESVSA-N	194.278	0.915	0	50	ACAA	
O=C1NCC[C@]12CC2(F)F	1535364346	ZGRRTNHXMZCFOF-YFKPBYRVSA-N	147.124	0.532	0	50	ACAA	
O=C(O)[C@@H]1CCNC12CC2	1772718137	RYONJUSLOZSKOV-YFKPBYRVSA-N	141.170	0.213	0	50	ACAA	
c1cncc(C2=NCCO2)c1	296976	FVASBRDDSBRETH-UHFFFAOYSA-N	148.165	0.858	0	50	ACAA	in-vitro
COc1cc[n+]([O-])cc1	389686	BOFAIBPJCWFJFT-UHFFFAOYSA-N	125.127	0.329	0	50	ACAA	in-vitro
CS(=O)(=O)c1cccc(CN)c1	1494941	DQFOSYRXEOWKOY-UHFFFAOYSA-N	185.248	0.549	0	50	ACAA	in-vitro
O=CNC1CCCC1	1702555	WYLHQTSQMKMTGM-UHFFFAOYSA-N	113.160	0.675	0	50	ACAA	
C1OCC12COC2	2040938	XQLZHIBLSSHZAL-UHFFFAOYSA-N	100.117	0.033	0	50	ACAA	
CC1(C)C[C@H](O)CO1	5454665	MPEYEQCMWJLKJQ-YFKPBYRVSA-N	116.160	0.546	0	50	ACAA	in-vitro
CN(C)c1ccc(C[C@@H](N)CO)cc1	13483639	ZTOHUVFPVDSUPB-SNVBAGLBSA-N	194.278	0.615	0	50	ACAA	in-vitro
Cn1ccnc1C(=O)[C@@H]1CCCNC1	19088750	MTHKDOTZRBJKEB-MRVPVSSYSA-N	193.250	0.602	0	50	ACAA	
c1cc([C@H]2CCCNC2)[nH]n1	19685962	DZMZZFAVAYXTJD-ZETCQYMHSA-N	151.213	0.877	0	50	ACAA	in-vitro
CCOC(=O)c1ccon1	26547637	RKXWKTOBQOSONL-UHFFFAOYSA-N	141.126	0.851	0	50	ACAA	
Nc1ncc(F)c(Cl)n1	31176453	JJSZXRDRSOBWAD-UHFFFAOYSA-N	147.540	0.851	0	50	ACAA	in-vitro
Nc1ccc2c(c1)CNC2=O	35635743	RGJCJWXNNDARPQ-UHFFFAOYSA-N	148.165	0.512	0	50	ACAA	in-vitro
CCN(C)c1c(C=O)c(C)nn1C	37079019	SUXOVPMYDFFLNL-UHFFFAOYSA-N	181.239	0.997	0	50	ACAA	
CCOC(=O)[C@@H]1NC1(C)C	39087473	FWOMVJBVDXIMDQ-YFKPBYRVSA-N	143.186	0.300	0	50	ACAA	in-vitro
CS(=O)(=O)c1ccnc(Cl)n1	63772348	YJIANTUNRFFGOK-UHFFFAOYSA-N	192.627	0.534	0	50	ACAA	
C[C@@H]1COC[C@H]1CO	66054518	QPINGVLALQINHU-PHDIDXHHSA-N	116.160	0.261	0	50	ACAA	in-vitro
O=Cc1nccnc1F	82077649	XVRMSFXTHCCTKS-UHFFFAOYSA-N	126.090	0.428	0	50	ACAA	
F[C@H]1CNC[C@@H]2C[C@H]12	110915717	MDUJFLHUXRIJHZ-ZLUOBGJFSA-N	115.151	0.564	0	50	ACAA	
CS(=O)(=O)NCc1cncs1	164750610	PVPKAMDJXLKQPB-UHFFFAOYSA-N	192.265	0.192	0	50	ACAA	
Cn1nccc1[C@H]1C[C@@H]1C(=O)O	164758357	BVLKCLWYBASUPG-WDSKDSINSA-N	166.180	0.608	0	50	ACAA	in-vitro
COC(=O)c1cc(C=O)n(C)c1C	238857181	YGNOHNHMCYGZMX-UHFFFAOYSA-N	181.191	0.933	0	50	ACAA	in-vitro
CN1C[C@@H]2CC[C@@H](O)C[C@H]2C1	238923836	PKBWQDVUWRDPSL-XHNCKOQMSA-N	155.241	0.709	0	50	ACAA	
C[C@](O)(C[C@H]1CO1)C1CC1	536949510	VUKPXJGFAMEIHP-YUMQZZPRSA-N	142.198	0.936	0	50	ACAA	in-vitro
C=CC(=O)Nc1nnc2ccccn12	820437410	CUXFEMACFRGABL-UHFFFAOYSA-N	188.190	0.854	0	50	ACAA	
CO[C@H]1C[C@@H](O)C12CCNCC2	1857529576	MQJGXIJAYPWQGX-SFYZADRCSA-N	171.240	0.136	0	50	ACAA	
C[C@H]1CC(=O)O1	2008398	GSCLMSFRWBPUSK-VKHMYHEASA-N	86.090	0.322	0	50	ACAA	in-vitro
COC(=O)CCCC(C)=O	2168324	AVVPOKSKJSJVIX-UHFFFAOYSA-N	144.170	0.919	0	50	ACAA	in-vitro
F[C@H]1CCNC1	2525425	CDDGNGVFPQRJJM-BYPYZUCNSA-N	89.113	0.318	0	50	ACAA	in-vitro
N#CNc1cccc(-n2cnnn2)c1	3163358	WTHIAUCZKUOLHQ-UHFFFAOYSA-N	186.178	0.555	0	50	ACAA	
O=C1NC[C@@H](C(F)(F)F)C(=O)N1	3875247	ACYJXCFDMOGNSM-UWTATZPHSA-N	182.101	0.004	0	50	ACAA	
Cc1cc(N2CCNCC2)ccn1	15079899	FIPQSNSVDULSJM-UHFFFAOYSA-N	177.251	0.800	0	50	ACAA	
CCOC(=O)c1coc(N)n1	17061541	NBABLVASYFPOEV-UHFFFAOYSA-N	156.141	0.434	0	50	ACAA	in-vitro
CC[C@H](CO)n1cccn1	19092723	HYXMEOVFOVGIPC-SSDOTTSWSA-N	140.186	0.827	0	50	ACAA	
Cc1ccnnc1N	21300847	WDTVJTBXOFGSJT-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
CN1CCNC(C)(C)C1	23093947	KVWMFPQRDKFZMP-UHFFFAOYSA-N	128.219	0.300	0	50	ACAA	in-vitro
C[C@@H](N)[C@@H]1CCCO1	43422324	WRDLTPMUGXTIAM-RITPCOANSA-N	115.176	0.513	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCCCN1	53151195	CXQTTWVBUDFUNO-ZCFIWIBFSA-N	143.186	0.302	0	50	ACAA	in-vitro
NC(=O)c1noc2c1CCCC2	57476740	VJCUMKTYSGYTGO-UHFFFAOYSA-N	166.180	0.652	0	50	ACAA	in-vitro
CO[C@H](C)[C@@H](O)C1CC1	86575576	ZSFCMPASETVXIA-IYSWYEEDSA-N	130.187	0.792	0	50	ACAA	
CN1CC[C@H](OC2CCNCC2)C1	117576117	LBNWKYKQUAGHLO-JTQLQIEISA-N	184.283	0.459	0	50	ACAA	
N[C@H]1Cc2ccc(C(=O)O)cc2C1	140908061	PEBKYBNPKNEMEF-VIFPVBQESA-N	177.203	0.811	0	50	ACAA	
FC(F)[C@]1(F)CCNC1	156412901	YYVRBTHOXCPLTR-YFKPBYRVSA-N	139.120	0.953	0	50	ACAA	
CC(C)N1C(=O)N[C@H]2CNCC[C@H]21	213085124	SUEQKDSLKSVKMR-JGVFFNPUSA-N	183.255	0.151	0	50	ACAA	
C[C@@H](N)C1(CO)CC1	259305125	IFKKEBDJRLRCKH-RXMQYKEDSA-N	115.176	0.106	0	50	ACAA	
CO[C@@H](C[C@@H](N)C(=O)O)C1CC1	334163768	DEJURHSAAQWQTN-RQJHMYQMSA-N	173.212	0.213	0	50	ACAA	
Cc1noc(C23CC(CN2)C3)n1	521399754	CHNGOFGRHYSJBV-UHFFFAOYSA-N	165.196	0.587	0	50	ACAA	
CC1(C)[C@H]2C[C@@H]3C(=O)N[C@@H]([C@H]2N)[C@H]31	601012697	ZJJYBQZJAGGNJJ-DMHSOCPYSA-N	180.251	0.104	0	50	ACAA	
CCc1cc(C(=O)N2CC=CC2)n[nH]1	910003619	JJCCKEFCJRCAOH-UHFFFAOYSA-N	191.234	0.984	0	50	ACAA	
CC[C@@H](N)C1(O)CCN(C)CC1	958528456	SSKVUYDZHUSOPX-MRVPVSSYSA-N	172.272	0.180	0	50	ACAA	
CC1CC(C(=O)O)(n2ccnn2)C1	1776004523	SVSDEOFGHKLRFT-UHFFFAOYSA-N	181.195	0.488	0	50	ACAA	
N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O	402657	LDSJMFGYNFIFRK-IUCAKERBSA-N	195.218	0.002	0	50	ACAA	in-vitro
NCCCCCCCN	1677577	PWSKHLMYTZNYKO-UHFFFAOYSA-N	130.235	0.854	0	50	ACAA	in-vitro
COC[C@@H](C)O	2039643	ARXJGSRGQADJSQ-SCSAIBSYSA-N	90.122	0.014	0	50	ACAA	in-vitro
Cc1cccnc1N1CCNCC1	2529843	VVBVRZMTWMATNG-UHFFFAOYSA-N	177.251	0.800	0	50	ACAA	in-vitro
O=Cc1cccnn1	2540094	YRUFRSUZZACWCW-UHFFFAOYSA-N	108.100	0.289	0	50	ACAA	in-vitro
CCOC(=O)c1c[nH]c(=S)nc1N	8476372	DKTWKRWWQKVQQB-UHFFFAOYSA-N	199.235	0.898	0	50	ACAA	in-vitro
C[C@@H]1O[C@H](O)CC[C@@H]1N(C)C	14420521	OSOMGRACWFYJNS-FXQIFTODSA-N	159.229	0.434	0	50	ACAA	
Nc1ccc2nc[nH]c2n1	18544386	WEJDQDKMUXUQJJ-UHFFFAOYSA-N	134.142	0.540	0	50	ACAA	in-vitro
CN1CCN(c2ccc(N)nc2)CC1	19868051	QDMPMBFLXOWHRY-UHFFFAOYSA-N	192.266	0.416	0	50	ACAA	in-vitro
Nc1cncc(CO)c1	21985268	RKQMHEDPXLDUJA-UHFFFAOYSA-N	124.143	0.156	0	50	ACAA	in-vitro
CSc1ncc(N)c(C(=O)O)n1	34537471	NTEPDMJNOBYJHJ-UHFFFAOYSA-N	185.208	0.479	0	50	ACAA	in-vitro
NCC[C@@H](O)C(F)(F)F	37179503	VRZHVYTYYVVFSE-GSVOUGTGSA-N	143.108	0.258	0	50	ACAA	in-vitro
CN(C)c1ccc(N)cc1C(N)=O	40292751	VSDBOHMWRRGWRP-UHFFFAOYSA-N	179.223	0.434	0	50	ACAA	in-vitro
COCC(=O)C1CC1	68901573	SRUHSAYUENORGE-UHFFFAOYSA-N	114.144	0.612	0	50	ACAA	in-vitro
Cn1cnc(C2(N)CC2)c1	82413770	JNESDSJCNNIMQA-UHFFFAOYSA-N	137.186	0.368	0	50	ACAA	
C1CNC2(C1)CCOCC2	83267707	FDDQZACIAJOJFY-UHFFFAOYSA-N	141.214	0.919	0	50	ACAA	in-vitro
CNCCN1CCCC1	95093693	GYGYDOOXVKDZCF-UHFFFAOYSA-N	128.219	0.302	0	50	ACAA	in-vitro
CC(=O)N1C[C@H]2[C@@H](N)CCC[C@H]2C1	163690041	NGEQCXDBQCJUKR-AEJSXWLSSA-N	182.267	0.592	0	50	ACAA	in-vitro
CS(=O)(=O)c1cccc(C=O)n1	166073913	IDQUTIILZUWXIF-UHFFFAOYSA-N	185.204	0.298	0	50	ACAA	
CC[C@@H]1CN(C)[C@@H]1C(=O)O	200619107	GIYAAEWDHLFROB-RITPCOANSA-N	143.186	0.411	0	50	ACAA	
O[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1	216486839	PKKMWSSDRQBNKG-HRDYMLBCSA-N	171.240	0.136	0	50	ACAA	in-vitro
OCCOc1cccnc1O	216706815	PDBCOLDKVRMJKW-UHFFFAOYSA-N	155.153	0.158	0	50	ACAA	
OCCN1CC[C@]2(CCCCO2)C1	409433414	YFCCMVUSVSRZNM-SNVBAGLBSA-N	185.267	0.624	0	50	ACAA	
O=C(O)[C@@H]1CC[C@H]2C[C@H]1CO2	685944692	POZHNRPZWVLIML-LYFYHCNISA-N	156.181	0.886	0	50	ACAA	
Nc1c[nH]nc1[C@H]1CCNC1	725343599	XMNCTKKZAFGKBV-YFKPBYRVSA-N	152.201	0.069	0	50	ACAA	
COC[C@H](N)C1(O)CCC(C)CC1	958528568	VDARGXKPJWOWBE-KYHHOPLUSA-N	187.283	0.901	0	50	ACAA	
N[C@@H](C1CCC1)C1(O)CCNCC1	958528893	XWNVKSLBXAEJSZ-VIFPVBQESA-N	184.283	0.228	0	50	ACAA	
O=C(O)c1cccc[n+]1[O-]	331776	FHYMLBVGNFVFBT-UHFFFAOYSA-N	139.110	0.018	0	50	ACAA	in-vitro
O=C(O)C(=O)NCc1ccccc1	1682608	GUZSZEGZZYGNJR-UHFFFAOYSA-N	179.175	0.387	0	50	ACAA	
COc1cccc(C(=O)O)n1	3880837	KSWBODXXZITTPO-UHFFFAOYSA-N	153.137	0.788	0	50	ACAA	in-vitro
CC(C)(CCN)C(=O)O	4202460	SBEOMMHBZTWQLR-UHFFFAOYSA-N	131.175	0.446	0	50	ACAA	in-vitro
OCCO[C@H]1CCCCO1	4521858	XDBZJXRPEKFIFR-ZETCQYMHSA-N	146.186	0.522	0	50	ACAA	in-vitro
CSC(=S)NN	5734507	ILAXBOIRSPXAMM-UHFFFAOYSA-N	122.218	0.098	0	50	ACAA	
C[C@H](N)C(=O)NCc1ccccc1	6520815	VRHPVAHXPQMOJZ-QMMMGPOBSA-N	178.235	0.650	0	50	ACAA	in-vitro
OCc1cnc(N2CCCC2)nc1	12370841	SJXXWSAQNABDEB-UHFFFAOYSA-N	179.223	0.569	0	50	ACAA	in-vitro
CNc1ccc(CO)cc1N	12370902	ZWGAKEBIGFXTSP-UHFFFAOYSA-N	152.197	0.803	0	50	ACAA	
COCCOCC1CCNCC1	14631376	ABYBCIRRPMEDIX-UHFFFAOYSA-N	173.256	0.649	0	50	ACAA	in-vitro
CCN1CCC[C@H](CO)C1	15635481	UFFXQKBVALLYQW-QMMMGPOBSA-N	143.230	0.711	0	50	ACAA	in-vitro
NCCc1nc(-c2cccnc2)no1	19089681	ZSIMAHFYFVMXDZ-UHFFFAOYSA-N	190.206	0.633	0	50	ACAA	in-vitro
CCCc1nc[nH]n1	32150836	ZFWJVKLPEZPKNL-UHFFFAOYSA-N	111.148	0.757	0	50	ACAA	in-vitro
CN(C)[C@@H]1CC[C@H](C(=O)O)C1	86686524	ZCZVRQGVVGUGAY-NKWVEPMBSA-N	157.213	0.801	0	50	ACAA	
CC[C@H](C)N1C[C@@H](C(=O)OC)CC1=O	90414424	RSYBWNDNXZMBNQ-YUMQZZPRSA-N	199.250	0.806	0	50	ACAA	in-vitro
CCOC(=O)[C@@]1(Cl)C[C@H]1C(=O)O	220405323	NVMKAMNKYMSYIQ-MHTLYPKNSA-N	192.598	0.632	0	50	ACAA	
C[C@@H](NC(=O)CC1CC1)c1nnc[nH]1	225065122	RRWLAWAYTNVWMQ-ZCFIWIBFSA-N	194.238	0.782	0	50	ACAA	
CC(=O)N1C[C@@H]2CCC[C@@H](N)[C@H]2C1	225575234	NGEQCXDBQCJUKR-LPEHRKFASA-N	182.267	0.592	0	50	ACAA	in-vitro
CC(=O)N1CCC[C@H](CC(N)=O)C1	306964680	MVMDMJLBLAJFFN-MRVPVSSYSA-N	184.239	0.120	0	50	ACAA	
C[C@H]1C[C@@H](SCCO)C(=O)O1	307357136	WBVYKAYJWNRBJA-NTSWFWBYSA-N	176.237	0.416	0	50	ACAA	
N[C@@H]1CC[C@@H]2C[C@H]2CC[C@@H]1O	536956500	XIRVPCRODSENPT-BGZDPUMWSA-N	155.241	0.885	0	50	ACAA	
CC(C)(C)n1cc(C(=N)N)cn1	575449834	WQJVMUZXNULGRO-UHFFFAOYSA-N	166.228	0.922	0	50	ACAA	
COc1cccc(O)c1OCCN	1857780724	IGERBVVQLXOBFO-UHFFFAOYSA-N	183.207	0.738	0	50	ACAA	
NC1=NC(=O)[C@H](c2ccccc2)O1	591	NRNCYVBFPDDJNE-ZETCQYMHSA-N	176.175	0.599	0	50	ACAA	world
Cc1ccccc1C[C@@H](N)C(=O)O	406142	NHBKDLSKDKUGSB-SECBINFHSA-N	179.219	0.949	0	50	ACAA	in-vitro
CC(C)(NO)C(C)(C)NO	2510042	INKQNCNEVLUBQP-UHFFFAOYSA-N	148.206	0.501	0	50	ACAA	in-vitro
CC(=O)c1ccn(C)n1	2536626	FSDAUKGXAFKQQP-UHFFFAOYSA-N	124.143	0.623	0	50	ACAA	in-vitro
CCN1CCC(NCCOC)CC1	2897674	GQQFGTMIAXRKCW-UHFFFAOYSA-N	186.299	0.707	0	50	ACAA	
C1=CCOCOC1	4411091	BAKUAUDFCNFLBX-UHFFFAOYSA-N	100.117	0.547	0	50	ACAA	
CN(C)c1ccc(N)c(N)c1	4823570	AEPYIICGYIUTCV-UHFFFAOYSA-N	151.213	0.917	0	50	ACAA	
Nc1nc(CO)cs1	8698497	FNXARVNPSVMCEY-UHFFFAOYSA-N	130.172	0.218	0	50	ACAA	in-vitro
CCCN1CC[C@@H](CN)C1	11891177	IPUBRBQHMVFXEW-QMMMGPOBSA-N	142.246	0.677	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC[C@@H](O)C1	17302422	ASZRODBLMORHAR-PHDIDXHHSA-N	144.170	0.320	0	50	ACAA	in-vitro
CCNCCN(C)C	19367503	WLNSKTSWPYTNLY-UHFFFAOYSA-N	116.208	0.158	0	50	ACAA	
COc1ccc(NN)cn1	21982254	SRQWKLIXHJRVSG-UHFFFAOYSA-N	139.158	0.376	0	50	ACAA	in-vitro
CCOCC(=O)CC(=O)OCC	33506595	RQCOPVYEHVOEMR-UHFFFAOYSA-N	174.196	0.545	0	50	ACAA	
CN(CCO)c1ccc(Cl)nn1	37374949	AGFLCLGTMCOTFP-UHFFFAOYSA-N	187.630	0.559	0	50	ACAA	in-vitro
COC(=O)c1nc(C)ccc1O	39206617	XUGRAUKXRVIKQU-UHFFFAOYSA-N	167.164	0.882	0	50	ACAA	
O=C1CCC2(CCNCC2)CCN1	59270568	IOFACBFNQDKXJM-UHFFFAOYSA-N	182.267	0.656	0	50	ACAA	
CCOC(=O)c1cc(C(C)=O)n[nH]1	60293549	DUGSTTIFTRKIBL-UHFFFAOYSA-N	182.179	0.789	0	50	ACAA	in-vitro
Cn1cc2cc(N)cnc2n1	82408744	VMXGQYXXAIDTMO-UHFFFAOYSA-N	148.169	0.551	0	50	ACAA	
O=C(O)c1cc2c(O)cnnc2[nH]1	116374745	AMYSDDVREWVHKF-UHFFFAOYSA-N	179.135	0.362	0	50	ACAA	
COC(=O)C[C@H]1C[C@H](N)C1(C)C	141355353	KAGAVYWDCRKZEB-RQJHMYQMSA-N	171.240	0.923	0	50	ACAA	
N[C@H]1C[C@H]2CC[C@@]1(CO)C2	145554837	PBXGADKSTZKJJF-CSMHCCOUSA-N	141.214	0.496	0	50	ACAA	
COC(C)(OC)c1nc(C)no1	170658260	YXDZEZWXPOWPPU-UHFFFAOYSA-N	172.184	0.844	0	50	ACAA	in-vitro
N[C@@H]1CO[C@@H]2CCCC[C@H]12	225520943	FYMJEFWEIOLRER-BWZBUEFSSA-N	141.214	0.903	0	50	ACAA	
CN1C[C@@]2(C)CNC[C@]2(C)C1	238349137	HUJAYOROWVAELT-RKDXNWHRSA-N	154.257	0.548	0	50	ACAA	
O=c1[nH]c2cc3oc(=O)[nH]c3cc2o1	238600562	ULMMKWQCKQBHSF-UHFFFAOYSA-N	192.130	0.556	0	50	ACAA	
NC1C[C@@H]2CC[C@H](C1)S2(=O)=O	306456942	XJQNABJSTACXGO-DGUCWDHESA-N	175.253	0.053	0	50	ACAA	
C=CC(=O)N1C[C@@H]2C[C@H]1CS2	863970874	YFKXWNVZHZBUNE-BQBZGAKWSA-N	169.249	0.889	0	50	ACAA	
N[C@H](C1CCC1)C1(O)CCNCC1	958528892	XWNVKSLBXAEJSZ-SECBINFHSA-N	184.283	0.228	0	50	ACAA	
CS(=O)(=O)c1ccc(N)cc1	153753	XJEVFFNOMKXBLU-UHFFFAOYSA-N	171.221	0.672	0	50	ACAA	in-vitro
NC(=O)c1ccc2c(c1)OCO2	158465	HUSYTLMIRXITQS-UHFFFAOYSA-N	165.148	0.514	0	50	ACAA	in-vitro
COC(=O)c1cccnc1C(=O)OC	392989	YLGIBCYHQZTFQL-UHFFFAOYSA-N	195.174	0.655	0	50	ACAA	
CNC[C@@H]1CCCO1	410310	VJUDVVHGQMPPEI-LURJTMIESA-N	115.176	0.385	0	50	ACAA	in-vitro
CCC(=O)N1CCOCC1	1653237	DLEWDCPFCNLJEY-UHFFFAOYSA-N	143.186	0.255	0	50	ACAA	
Cc1c(C=O)cnn1C	2531015	SGNRGSSHBKKIJR-UHFFFAOYSA-N	124.143	0.541	0	50	ACAA	in-vitro
O=C(O)c1cc(-n2ccnc2)ccn1	16124560	GFUFIDWOYDZIGB-UHFFFAOYSA-N	189.174	0.966	0	50	ACAA	in-vitro
N[C@@H]1C(=O)Nc2ccccc21	19089360	KOURBIFKJIEMRK-ZETCQYMHSA-N	148.165	0.639	0	50	ACAA	in-vitro
CCN(CC)[C@@H]1CCNC1	22029073	XHOADYKJSBCVBJ-MRVPVSSYSA-N	142.246	0.690	0	50	ACAA	in-vitro
C[C@@H](O)c1ncccn1	37465805	YTMHZXYXPHNWMA-RXMQYKEDSA-N	124.143	0.530	0	50	ACAA	in-vitro
NC(=S)c1ccc(N)cn1	72284513	DEIFFQUHWALUAJ-UHFFFAOYSA-N	153.210	0.298	0	50	ACAA	
CN(C)Cc1ccc(C(=O)O)cn1	83137593	CDFAQVRWSLLZSG-UHFFFAOYSA-N	180.207	0.841	0	50	ACAA	
COC(=O)[C@@H](N)c1ccncc1	83963064	MUTQTHFYLLEJCS-ZETCQYMHSA-N	166.180	0.254	0	50	ACAA	in-vitro
OCC1(F)CC1	95883621	UFEYSMRZZLYOCP-UHFFFAOYSA-N	90.097	0.481	0	50	ACAA	in-vitro
Cc1cccc(N)c1S(C)(=O)=O	125691345	GXEXAPQBWDKEFE-UHFFFAOYSA-N	185.248	0.981	0	50	ACAA	
CCOC(=O)c1cccnc1CO	238268242	KROQWMABGUAJFD-UHFFFAOYSA-N	181.191	0.751	0	50	ACAA	
CN(C)c1nc2ncnc(N)c2s1	1775955521	AVXXHLHBRIGHEY-UHFFFAOYSA-N	195.251	0.735	0	50	ACAA	
NC[C@@]12CC=CCN1CCC2	1875326940	MOSBNTVTFNTUEJ-VIFPVBQESA-N	152.241	0.740	0	50	ACAA	
O=C(O)[C@H](O)c1cccc(O)c1	395644	OLSDAJRAVOVKLG-SSDOTTSWSA-N	168.148	0.510	0	50	ACAA	endogenous,in-man
COc1cc(OC)nc(C(=O)O)n1	1502939	PRXXMEMJCXTHTP-UHFFFAOYSA-N	184.151	0.192	0	50	ACAA	in-vitro
CC[n+]1ccccc1	1668311	OIDIRWZVUWCCCO-UHFFFAOYSA-N	108.164	0.994	0	50	ACAA	in-vitro
CCN(C#N)CC	1688361	ZZTSQZQUWBFTAT-UHFFFAOYSA-N	98.149	0.809	0	50	ACAA	in-vitro
C/C=C/CO	1758744	WCASXYBKJHWFMY-NSCUHMNNSA-N	72.107	0.555	0	50	ACAA	in-vitro
O=C1NS(=O)(=O)c2ccsc21	2385406	XVCRMQNYJBQTPD-UHFFFAOYSA-N	189.217	0.180	0	50	ACAA	
Cc1cc(C)n(CCCN)n1	2489378	AFJVVHQSOQPLOC-UHFFFAOYSA-N	153.229	0.849	0	50	ACAA	in-vitro
CCOC(=O)Cn1ccc(C)n1	2565682	PPCZCRHUBFHKQG-UHFFFAOYSA-N	168.196	0.755	0	50	ACAA	in-vitro
Cc1cc(N)ncn1	3123182	LAERIBHKDNBVOO-UHFFFAOYSA-N	109.132	0.367	0	50	ACAA	in-vitro
Nn1c(S)nnc1[C@H]1CCCO1	5624791	KAULCNPWAXYWPX-SCSAIBSYSA-N	186.240	0.132	0	50	ACAA	in-vitro
Cc1c(C(=O)O)cnc2ncnn12	12321119	FWOKDIPFAIFLOF-UHFFFAOYSA-N	178.151	0.131	0	50	ACAA	in-vitro
CCn1c(N)cc(=O)[nH]c1=S	18217762	RGNSLWRZHTXPAB-UHFFFAOYSA-N	171.225	0.508	0	50	ACAA	
NCC1(CO)CCC1	19091062	ZDGSQIAVDXICTE-UHFFFAOYSA-N	115.176	0.108	0	50	ACAA	in-vitro
CNC(=O)n1ccnc1	32628641	CWUCFKUUTSQSSZ-UHFFFAOYSA-N	125.131	0.071	0	50	ACAA	in-vitro
Cn1ccnc1[C@@H]1CCCNC1	82522685	TVXNSQHRUUOLPT-MRVPVSSYSA-N	165.240	0.887	0	50	ACAA	
NCc1cnc2[nH]ncc2c1	82840027	JAZARHNKVZGLBJ-UHFFFAOYSA-N	148.169	0.417	0	50	ACAA	in-vitro
O=C1C=CC(=O)N1C1=CC=C[CH]1	100517344	GVMACHAGVIKMTK-UHFFFAOYSA-N	160.152	0.569	0	50	ACAA	
C[C@H]1C(=O)Nc2ccnn2C1=O	158753000	BJYSMYYDZUVTBN-BYPYZUCNSA-N	165.152	0.112	0	50	ACAA	
CN1CC(C)(C)C[C@@H]1C(=O)O	224969085	JEMJUABMNNBKBO-ZCFIWIBFSA-N	157.213	0.801	0	50	ACAA	
CO[C@@H]1CCC[C@@H]([C@@H](N)CO)C1	226935482	AWDCQDLJVRLGDA-HLTSFMKQSA-N	173.256	0.511	0	50	ACAA	
O=C1[C@H]2O[C@H]2C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	239030633	CDIVHOHRKOWDBQ-ZTHYRYGISA-N	190.198	0.344	0	50	ACAA	
CN1CCC(O)([C@H](N)C2CC2)CC1	958528460	SWUPEWCDUOJLOH-SECBINFHSA-N	184.283	0.180	0	50	ACAA	
NC[C@@H]1C[C@H](C(=O)O)C12CCC2	1857781203	WANCAGGUECTWFX-NKWVEPMBSA-N	169.224	0.836	0	50	ACAA	
NC(=O)N[C@H]1COCc2ccccc21	1875317288	TVRLQBDQJJHYIW-VIFPVBQESA-N	192.218	0.926	0	50	ACAA	
C=CC(=O)N1CC[C@H](n2ccnc2)C1	2325898863	ADOJEUCXIIMVBF-VIFPVBQESA-N	191.234	0.843	0	50	ACAA	
Cc1ccc(OCC(N)=O)cc1	142316	JFJODJVMRSQHPG-UHFFFAOYSA-N	165.192	0.859	0	50	ACAA	
O=C(O)c1ccncc1O	334931	JEHGATQUCUYHJL-UHFFFAOYSA-N	139.110	0.485	0	50	ACAA	biogenic,in-vitro
CC(=O)Nc1ncccn1	397441	UKKHWKNEQBGLMI-UHFFFAOYSA-N	137.142	0.435	0	50	ACAA	in-vitro
CNC(=O)C[C@H](O)c1ccccc1	409396	LIUQUIPHRFFOIE-VIFPVBQESA-N	179.219	0.856	0	50	ACAA	
CCN(CC)CCCNC=O	1649001	QBZJVZZUVFYRGB-UHFFFAOYSA-N	158.245	0.464	0	50	ACAA	
Nc1ncc(C(=O)O)s1	1762884	ZFMRDDYYJJCBKC-UHFFFAOYSA-N	144.155	0.424	0	50	ACAA	in-vitro
CCOC(=O)CN(CC)CC	1841122	ORRQJZMYQQDYDX-UHFFFAOYSA-N	159.229	0.891	0	50	ACAA	
C[C@@H](N)Cn1ccnc1	4343491	DFKZNFOZJHOROX-ZCFIWIBFSA-N	125.175	0.230	0	50	ACAA	in-vitro
O=c1[nH]cncc1Br	5425261	CLJIGLPOBRSBNU-UHFFFAOYSA-N	174.985	0.532	0	50	ACAA	in-vitro
OC[C@@H]1CN2CCC1CC2	6658105	GUAWHSHTXVVCLZ-QMMMGPOBSA-N	141.214	0.321	0	50	ACAA	in-vitro
N[C@@H](CO)c1ccccc1	6731691	IJXJGQCXFSSHNL-QMMMGPOBSA-N	137.182	0.679	0	50	ACAA	in-vitro
CN(C)C[C@@H]1CCCNC1	12481200	QOVQVKFKBHWTAA-MRVPVSSYSA-N	142.246	0.548	0	50	ACAA	in-vitro
CCC1(CC)C(=O)NC(=O)NC1=O	13545632	FTOAOBMCPZCFFF-UHFFFAOYSA-N	184.195	0.159	0	50	ACAA	world
c1cncc([C@H]2COCCN2)c1	15020773	RNOJNTZCFOIEMH-SECBINFHSA-N	164.208	0.743	0	50	ACAA	in-vitro
CC(=O)Nc1cc(C)cc[n+]1[O-]	15781913	MARKNUHRGHKVDX-UHFFFAOYSA-N	166.180	0.587	0	50	ACAA	
c1cc(CN2CCNCC2)ccn1	19369592	XZYLSJPLCLKCMR-UHFFFAOYSA-N	177.251	0.487	0	50	ACAA	in-vitro
Cn1nc(C(=O)O)c2cccnc21	26340377	WEZYUZRHWLFJDN-UHFFFAOYSA-N	177.163	0.667	0	50	ACAA	in-vitro
C[C@H](Cc1ncccn1)C(=O)O	26895790	MUBSMKHUHLQYNZ-ZCFIWIBFSA-N	166.180	0.740	0	50	ACAA	in-vitro
Cc1ccc(O)c(N)n1	50441038	WJRVHFJZHFWCMS-UHFFFAOYSA-N	124.143	0.678	0	50	ACAA	in-vitro
O=C1CCOC[C@H]1F	66055289	QORMSHMHGGKSSD-SCSAIBSYSA-N	118.107	0.314	0	50	ACAA	in-vitro
O=C(O)c1ncc2cc[nH]c2n1	82326630	GOKCPVRCLHGTJM-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
CC1(C)[C@@H]2CNC[C@H]21	100040045	BGOMFPZIMJCRDV-PHDIDXHHSA-N	111.188	0.862	0	50	ACAA	in-vitro
N[C@@H]1C[C@@H]2CC[C@H]21	143614162	GXYVVNBJMUBALU-KVQBGUIXSA-N	97.161	0.744	0	50	ACAA	
C[C@@H]1C[C@@]2(CCN1)CCO2	146417513	HEUQSKHIHHZLRW-HTQZYQBOSA-N	141.214	0.917	0	50	ACAA	
N=C(N)C1CSC1	211607708	ICEOZZNVJCJAQR-UHFFFAOYSA-N	116.189	0.285	0	50	ACAA	
C[C@H](N)C1(CO)CC1	259305126	IFKKEBDJRLRCKH-YFKPBYRVSA-N	115.176	0.106	0	50	ACAA	
O=C(O)[C@@H]1OCCC1(F)F	606301373	PLILKVHHFMIWOP-VKHMYHEASA-N	152.096	0.495	0	50	ACAA	
O=C(O)c1cccc(C2(O)COC2)c1	1536221775	BXTVJSAGISIPMZ-UHFFFAOYSA-N	194.186	0.603	0	50	ACAA	
C1CC2(CCN1)OC[C@H]1C[C@@H]12	1772717910	HZOLGCJWZKLHTP-SFYZADRCSA-N	153.225	0.775	0	50	ACAA	
O=C(O)c1c(C(F)(F)F)ncn1O	1857779962	LFUQQDWKPHLVQJ-UHFFFAOYSA-N	196.084	0.837	0	50	ACAA	
O=C1CCC[C@@H]2NCCC[C@H]2N1	1857783408	MGLUCFHHRLHSDQ-JGVFFNPUSA-N	168.240	0.407	0	50	ACAA	
NC(=O)NCc1ccccc1	157440	RJNJWHFSKNJCTB-UHFFFAOYSA-N	150.181	0.855	0	50	ACAA	in-vitro
CC1(C)C[C@H](CC(=O)O)C(=O)O1	178391	XDUMFQUFEARYLP-YFKPBYRVSA-N	172.180	0.803	0	50	ACAA	biogenic
CC(=O)Nc1nc(C(=O)O)cs1	368970	ZKINQVZUSLLCJY-UHFFFAOYSA-N	186.192	0.800	0	50	ACAA	in-vitro
CCCC[C@@H](O)C(=O)O	1757853	NYHNVHGFPZAZGA-RXMQYKEDSA-N	132.159	0.622	0	50	ACAA	endogenous,in-man
Cc1nn(C)cc1[C@@H](C)N	2558414	ZHCIXQMRFVTGGF-RXMQYKEDSA-N	139.202	0.748	0	50	ACAA	in-vitro
COC1=NCCC1	4268437	QYGNDKJRRNVSEC-UHFFFAOYSA-N	99.133	0.825	0	50	ACAA	
C[C@H]1CN(C[C@@H](C)O)C(=O)O1	12471001	HJXDCFUIDHJETK-RITPCOANSA-N	159.185	0.208	0	50	ACAA	in-vitro
CC[C@@H](C(=O)O)N1CCCC1	14001796	PVRBTQOCAOTJCZ-ZETCQYMHSA-N	157.213	0.945	0	50	ACAA	in-vitro
COc1c[nH]c(C(=O)O)cc1=O	16943042	ASXFTGFWMQJKMS-UHFFFAOYSA-N	169.136	0.082	0	50	ACAA	
Cc1nc(C)n([C@H](C)CO)n1	19092844	NMMHSVSXQKZFIU-RXMQYKEDSA-N	155.201	0.448	0	50	ACAA	in-vitro
C[C@@H](N)CCN(C)C	19260047	XFBCIULBTBLLOK-ZCFIWIBFSA-N	116.208	0.285	0	50	ACAA	in-vitro
COC(=O)[C@@H](N)c1ccccc1OC	20169293	FXXDFLDNKVTKOK-VIFPVBQESA-N	195.218	0.868	0	50	ACAA	biogenic
CCCOc1ccc(N)nn1	21300811	YXEDABZQSZKQKZ-UHFFFAOYSA-N	153.185	0.848	0	50	ACAA	in-vitro
O=C1Cc2c(Cl)ncnc2N1	35269871	PKKYYNMRPXEIFE-UHFFFAOYSA-N	169.571	0.625	0	50	ACAA	in-vitro
O[C@@H]1CCOC[C@H]2C[C@H]21	45070185	IQTOQSMCARQCRS-FSDSQADBSA-N	128.171	0.404	0	50	ACAA	
FC[C@H]1CCCNC1	71257514	XCFQIKQVRXAIEX-ZCFIWIBFSA-N	117.167	0.956	0	50	ACAA	in-vitro
CN(C)[C@H]1CCC[C@@H](O)C1	86601799	PYYBPWSWSPMKTL-JGVFFNPUSA-N	143.230	0.852	0	50	ACAA	
CCOC(=O)c1cnn2ccncc12	95835971	RVZNTDKYTGHBHW-UHFFFAOYSA-N	191.190	0.906	0	50	ACAA	in-vitro
CCOC(=N)CC(=O)OCC	100009319	ZAKAONRTRWRIJT-UHFFFAOYSA-N	159.185	0.953	0	50	ACAA	
CN[C@H]1CC1(F)F	142501751	WIJKOCMDIKYLKZ-VKHMYHEASA-N	107.103	0.613	0	50	ACAA	
COC(=O)c1ccc(N)c2c1CCO2	143047639	JBOBMHKYAWLBMJ-UHFFFAOYSA-N	193.202	0.990	0	50	ACAA	
O=C1CCC2(COC2)C1	143817072	CFNMFALMXPKZCQ-UHFFFAOYSA-N	126.155	0.756	0	50	ACAA	
Cn1cc([S@@](=O)O)cn1	162530402	RFISORAXUJCRFW-UHFFFAOYSA-N	146.171	0.001	0	50	ACAA	in-vitro
COC(=O)[C@H]1CNC(=O)C(C)(C)C1	200634689	FQRXAIHABNSXAI-ZCFIWIBFSA-N	185.223	0.322	0	50	ACAA	
CCC[C@H](N)C1(O)CCNCC1	958527984	KEDDGDITEDOHPF-QMMMGPOBSA-N	172.272	0.228	0	50	ACAA	
O=C(O)c1nc2ccccc2[nH]c1=O	119266	NMOWGWOAPRKWIR-UHFFFAOYSA-N	190.158	0.621	0	50	ACAA	biogenic,in-vitro
Nc1ccc2c(c1)COC2=O	122281	ISMUWQMUWFPFBZ-UHFFFAOYSA-N	149.149	0.939	0	50	ACAA	in-vitro
NCc1cccc(O)c1	153937	JNZYADHPGVZMQK-UHFFFAOYSA-N	123.155	0.851	0	50	ACAA	in-vitro
CCOC(=O)N(C)C	1592141	SUDHEDJJFGYYPL-UHFFFAOYSA-N	117.148	0.705	0	50	ACAA	
CCN1CCC(NCCCO)CC1	2511863	SYPMOOPAWNBBCE-UHFFFAOYSA-N	186.299	0.443	0	50	ACAA	
COC(=O)[C@H](CN)Cc1ccccc1	4312858	QOEALULCQUCMOP-JTQLQIEISA-N	193.246	0.977	0	50	ACAA	in-vitro
CC[C@H](N)COC	5923017	QAFODUGVXFNLBE-YFKPBYRVSA-N	103.165	0.370	0	50	ACAA	
CC[C@@](C)(O)CC(=O)O	12953982	KEGHVPSZIWXTPY-ZCFIWIBFSA-N	132.159	0.622	0	50	ACAA	in-vitro
CCOC(=O)C[C@H](N)C(F)(F)F	19594782	KGUOZZWGWBBRRF-BYPYZUCNSA-N	185.145	0.829	0	50	ACAA	in-vitro
CC(C)N1CCCS1(=O)=O	38537041	XVRXCPBNKJSGGJ-UHFFFAOYSA-N	163.242	0.430	0	50	ACAA	in-vitro
CC1(C)COC(CCCO)=N1	39212756	AGEYHSKKNVNHJX-UHFFFAOYSA-N	157.213	0.966	0	50	ACAA	
NC(=O)c1cc(Cl)ncc1N	40447837	CQOQWLJAPSRTMP-UHFFFAOYSA-N	171.587	0.416	0	50	ACAA	in-vitro
CN1C(=O)CN2C=CC=C[C@@H]21	45067989	JDBVNXPJSNHXNV-SSDOTTSWSA-N	150.181	0.170	0	50	ACAA	
C1CC2(CC2)N1	84303643	RBWVZFZPIWEEHW-UHFFFAOYSA-N	83.134	0.512	0	50	ACAA	
COC(=O)[C@@H]1CC[C@@H]2NC=N[C@@H]2C1	95495600	FBROKKUQGAKMFP-GJMOJQLCSA-N	182.223	0.328	0	50	ACAA	
CCn1nc(C(N)=O)cc1C	115619463	KHLHVDJWBMTGQY-UHFFFAOYSA-N	153.185	0.310	0	50	ACAA	
C[C@@H]1[C@H](O)CN1C(=O)OC(C)(C)C	169804450	OBLFUJCDADLZAJ-RNFRBKRXSA-N	187.239	0.987	0	50	ACAA	in-vitro
c1csc(N2CC[C@@H]3CNC[C@@H]32)n1	209505171	YSPIZOUVFAZFIE-SFYZADRCSA-N	195.291	0.941	0	50	ACAA	
C[C@H](NC(=O)NC1CC1)c1nnc[nH]1	223565528	LVCKVOOKZJWJDR-YFKPBYRVSA-N	195.226	0.327	0	50	ACAA	
NCc1ccc2ccc(=O)[nH]c2n1	230535863	OSSIWNYNJZMNCB-UHFFFAOYSA-N	175.191	0.382	0	50	ACAA	
CN(C)[C@H]1C[C@@H]2CC[C@H](C1)N2	238300420	AGVVQOUIPIRGNQ-AYMMMOKOSA-N	154.257	0.831	0	50	ACAA	
O=C(O)c1cc2nccn2cc1O	252509998	YZRMVIVQNZBZFG-UHFFFAOYSA-N	178.147	0.738	0	50	ACAA	
C[C@@]12[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@@H]([C@H]3[C@H]12)[C@H]4O	253595442	DKZNKEDWISFGRB-UDYURJRZSA-N	148.205	0.735	0	50	ACAA	
COC(=O)Cc1cnn(C)c1C	259813363	LOAOQSGPFMQMMV-UHFFFAOYSA-N	168.196	0.444	0	50	ACAA	
COC1(OC)CC(O)C1	307043821	SVJAHCCZKKZMMK-UHFFFAOYSA-N	132.159	0.130	0	50	ACAA	
O=C1NCC[C@H]1N1CCC=C(F)C1	335630374	RUTZAVWDJIMQQJ-MRVPVSSYSA-N	184.214	0.434	0	50	ACAA	
CC(C)(C)OC(=O)NN1CC(O)C1	498050857	IXKNHWHRGMSJFV-UHFFFAOYSA-N	188.227	0.103	0	50	ACAA	
N=c1ccc2c([nH]1)COCC2	1857783573	YXWBYDUXDQOHFN-UHFFFAOYSA-N	150.181	0.567	0	50	ACAA	
Nc1ccnn1Cc1cccnc1	819618	PXWHIPMNNBFUIO-UHFFFAOYSA-N	174.207	0.909	0	50	ACAA	in-vitro
Oc1cccnc1	967325	GRFNBEZIAWKNCO-UHFFFAOYSA-N	95.101	0.787	0	50	ACAA	in-vitro
CCN(CC)CCOCCO	1635602	VKBVRNHODPFVHK-UHFFFAOYSA-N	161.245	0.337	0	50	ACAA	in-vitro
COc1cc(C(=O)CCO)ccc1O	1841383	NXCPMSUBVRGTSE-UHFFFAOYSA-N	196.202	0.966	0	50	ACAA	biogenic,in-vitro
CC(C)CC(=O)NCC(=O)O	2527898	ZRQXMKMBBMNNQC-UHFFFAOYSA-N	159.185	0.233	0	50	ACAA	endogenous,in-man
C[C@H](O)CCCO	4528626	GLOBUAZSRIOKLN-YFKPBYRVSA-N	104.149	0.140	0	50	ACAA	
CC[C@H](C)[C@@H](O)C(=O)O	5925366	RILPIWOPNGRASR-CRCLSJGQSA-N	132.159	0.478	0	50	ACAA	in-vitro
Cc1ccn([C@@H](C)C(N)=O)n1	12398387	OUUDXUINKZDUKT-LURJTMIESA-N	153.185	0.238	0	50	ACAA	
CCCCO[N+](=O)[O-]	16054440	QQHZPQUHCAKSOL-UHFFFAOYSA-N	119.120	0.995	0	50	ACAA	in-vitro
CCOC(=O)[C@@H]1C[C@H]1CO	21984006	AOQBVPPEXCRXAW-NTSWFWBYSA-N	144.170	0.178	0	50	ACAA	biogenic,in-vitro
O=C(NCCO)c1cccc(O)c1	35100893	FUUOJLKDTDVFIJ-UHFFFAOYSA-N	181.191	0.114	0	50	ACAA	in-vitro
CN1CCC[C@H](CC(=O)O)C1	38973061	DRVBRICCCNVPBA-SSDOTTSWSA-N	157.213	0.803	0	50	ACAA	in-vitro
O=C(O)c1n[nH]c2ccncc12	40434492	JEFULTKTESMWLS-UHFFFAOYSA-N	163.136	0.656	0	50	ACAA	
Clc1ncnc2c1CCNC2	40448458	NJOMQJJBIYKCLG-UHFFFAOYSA-N	169.615	0.776	0	50	ACAA	
C[C@H](N)C(=O)OC(C)(C)C	55157329	TZHVYFBSLOMRCU-YFKPBYRVSA-N	145.202	0.675	0	50	ACAA	in-vitro
NC[C@@H]1CCC[C@@H](O)C1	70038095	WFTIZANRIDXCBN-RNFRBKRXSA-N	129.203	0.496	0	50	ACAA	
NC(=O)[C@@H](O)C(Cl)(Cl)Cl	71773035	HXOKXACLXYMLIT-PVQJCKRUSA-N	192.429	0.203	0	50	ACAA	
COc1cc(CO)ccc1N	79062287	RVYSKGNWKIIUIF-UHFFFAOYSA-N	153.181	0.770	0	50	ACAA	in-vitro
CC1(C)OCC(O)CO1	82410972	CGNOMSJAJQUXAT-UHFFFAOYSA-N	132.159	0.130	0	50	ACAA	in-vitro
O[C@H]1CCNCC12CC2	82411299	XFVIPNSXLIWOIR-LURJTMIESA-N	127.187	0.121	0	50	ACAA	
CC(C)[C@H](CN(C)C)C(=O)O	86685868	IJJLIOVDQBNHOU-ZETCQYMHSA-N	159.229	0.905	0	50	ACAA	
Oc1cnc(Cl)nc1	95616276	BOGPIHXNWPTGNH-UHFFFAOYSA-N	130.534	0.836	0	50	ACAA	
O=C1C[C@H]([C@H]2CCCO2)CN1	145465170	WBGBWRPLEQSZBQ-NKWVEPMBSA-N	155.197	0.302	0	50	ACAA	
N[C@@]1(C2CC2)CCOC1	162173892	GZINBEIPEVMYOJ-ZETCQYMHSA-N	127.187	0.514	0	50	ACAA	
C[C@H]1CNC(n2cccn2)=N1	169798790	ONBKIFLMBMJYFA-LURJTMIESA-N	150.185	0.079	0	50	ACAA	
O=C(O)Cn1cc(C(F)(F)F)nn1	219085688	LHKKVYVRJWNYNV-UHFFFAOYSA-N	195.100	0.382	0	50	ACAA	
C[C@@H]1NCC[C@H]1N1CCCC1	225747481	FALPABWKFRGRDL-DTWKUNHWSA-N	154.257	0.833	0	50	ACAA	in-vitro
O=C1[C@@H]2[C@@H]3[C@@H]4C(=O)[C@H]5[C@@H]([C@@H]14)[C@H]2[C@H]53	247714447	MLZTZTWAMUYKQH-DYXRAMCBSA-N	160.172	0.122	0	50	ACAA	
COC(=O)C[C@@H]1CNC[C@@H](C)C1	306587572	VAAAHZNZNFHBKO-JGVFFNPUSA-N	171.240	0.795	0	50	ACAA	
N[C@H]1CC[C@H](CCO)CC1	307068721	XLKSLYGRARRUJP-ZKCHVHJHSA-N	143.230	0.886	0	50	ACAA	
COc1ccc2[nH]nc(C(=O)O)c2n1	1857783859	BOHGRQJPQYKBMO-UHFFFAOYSA-N	193.162	0.665	0	50	ACAA	
O=C(O)c1cccnc1	1795	PVNIIMVLHYAWGP-UHFFFAOYSA-N	123.111	0.780	0	50	ACAA	endogenous,fda
CCOC(=O)Cc1nc(O)cs1	108928	ZZGSZEVDFGBFJX-UHFFFAOYSA-N	187.220	0.954	0	50	ACAA	in-vitro
NC[C@H](O)COCc1ccco1	249243	QRELYEUKSFYFRQ-ZETCQYMHSA-N	171.196	0.116	0	50	ACAA	in-vitro
O=C(O)C(=O)c1ccco1	1689496	IXVPCJUAKDVYKX-UHFFFAOYSA-N	140.094	0.547	0	50	ACAA	in-vitro
Cn1ccc(C=O)n1	2731920	QUYJEYSRBCLJIZ-UHFFFAOYSA-N	110.116	0.233	0	50	ACAA	in-vitro
CSC[S@](C)=O	4521681	OTKFCIVOVKCFHR-ZCFIWIBFSA-N	124.230	0.685	0	50	ACAA	in-vivo
O=C(O)[C@H]1CCCN(C(=O)C2CC2)C1	11891208	GIEHYCZYCZPMNY-QMMMGPOBSA-N	197.234	0.720	0	50	ACAA	in-vitro
O=Cc1cccn1CC(=O)O	12404606	VQNKRZLHJSBDGY-UHFFFAOYSA-N	153.137	0.385	0	50	ACAA	in-vitro
O=c1ccc2c([nH]1)CCC2	12505326	GXXRRIYKTZNCNC-UHFFFAOYSA-N	135.166	0.864	0	50	ACAA	
CCN1CC[C@H](C(=O)O)C1	19090496	PABPPMMBRRZHKA-LURJTMIESA-N	143.186	0.413	0	50	ACAA	in-vitro
CCN1CCC[C@H]1C(=O)O	19787914	YNXFKYXSWNIWGO-LURJTMIESA-N	143.186	0.555	0	50	ACAA	in-vitro
Nc1ccnn1C1COC1	23905325	XKHSVLAFKPJITN-UHFFFAOYSA-N	139.158	0.037	0	50	ACAA	in-vitro
Cc1cnc(CO)cn1	32150352	QYANNJBVADZUDN-UHFFFAOYSA-N	124.143	0.277	0	50	ACAA	in-vitro
CNCCCC(=O)OC	32627538	NCHRVWIOGHJADK-UHFFFAOYSA-N	131.175	0.159	0	50	ACAA	biogenic,in-vitro
COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O	34118292	JYZKYCYHXBQTCY-ULAWRXDQSA-N	196.202	0.682	0	50	ACAA	
CC(=O)N(C)C1CCNCC1	36283143	UGQXPTUMTGDBJJ-UHFFFAOYSA-N	156.229	0.217	0	50	ACAA	in-vitro
C1C[C@H]2CN[C@@H]1CO2	95743226	JNYWVERKQKRXSL-WDSKDSINSA-N	113.160	0.137	0	50	ACAA	
NC[C@@H]1CC(=O)c2ccccc2O1	138431440	UTIGGFSFSWUDIR-ZETCQYMHSA-N	177.203	0.979	0	50	ACAA	in-vitro
CCCNCc1cn(C)cn1	233087663	JWXOKRZXDFWPJN-UHFFFAOYSA-N	153.229	0.920	0	50	ACAA	
CN(C)C(=O)c1cccnc1	393422	FJEVKYZLIRAAKE-UHFFFAOYSA-N	150.181	0.783	0	50	ACAA	in-vitro
CC(=O)NC(C)C	394093	PDUSWJORWQPNRP-UHFFFAOYSA-N	101.149	0.531	0	50	ACAA	in-vitro
CCCCS(N)(=O)=O	1634127	OVIZSQRQYWEGON-UHFFFAOYSA-N	137.204	0.075	0	50	ACAA	
O=C(NCCO)OCc1ccccc1	1719541	SAGINAGERRNGGV-UHFFFAOYSA-N	195.218	0.905	0	50	ACAA	in-vitro
C[C@H]1C[C@H]1C(=O)O	1766068	AYEGPMGNMOIHDL-IUYQGCFVSA-N	100.117	0.727	0	50	ACAA	in-vitro
NC(=O)Cc1noc2ccccc12	1865719	WAOWHBKLGGZHMR-UHFFFAOYSA-N	176.175	0.856	0	50	ACAA	in-vitro
CNCCc1cccnc1	2576555	WKRUEUNOCVALAM-UHFFFAOYSA-N	136.198	0.844	0	50	ACAA	in-vitro
CC[C@@H](C)N1C[C@@H](C(=O)O)CC1=O	4235137	HHAITVSZLBIGMQ-RQJHMYQMSA-N	185.223	0.718	0	50	ACAA	in-vitro
CCc1oncc1C(=O)O	8700121	YGUUMRJFLRVBOD-UHFFFAOYSA-N	141.126	0.935	0	50	ACAA	in-vitro
NC[C@H]1CCN(C2CC2)C1	11891196	SEWUODUTOWYMCK-SSDOTTSWSA-N	140.230	0.429	0	50	ACAA	in-vitro
COc1cc2cn[nH]c2cn1	15021188	YLHHBXAFEMTGOY-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	in-vitro
CCCCN1CCNCC1	19365428	YKSVXVKIYYQWBB-UHFFFAOYSA-N	142.246	0.692	0	50	ACAA	in-vitro
C[C@H]1CCC[C@]2(C1)NC(=O)NC2=O	22170124	VSQWPALSLHNNLG-IMTBSYHQSA-N	182.223	0.775	0	50	ACAA	
CNCc1ncc[nH]1	22861350	FXNGQGIWLUWGBV-UHFFFAOYSA-N	111.148	0.129	0	50	ACAA	in-vitro
Cc1c([C@@H](C)O)cnn1C	26546650	XTDMIVDJHBYFPN-ZCFIWIBFSA-N	140.186	0.782	0	50	ACAA	
CC1(C)C[C@@H](O)CCO1	33558988	BONHKCQIMVZXBV-LURJTMIESA-N	130.187	0.936	0	50	ACAA	in-vitro
CC1(C)C[C@H](CO)CO1	34540054	CNVRALIOWLIHEP-ZCFIWIBFSA-N	130.187	0.794	0	50	ACAA	in-vitro
COC(=O)c1cccnn1	39369434	ITMAHDJHOXDZEL-UHFFFAOYSA-N	138.126	0.263	0	50	ACAA	in-vitro
C1CN[C@H]2C[C@H]2C1	40449193	RMLNAEPKTRCSRH-RITPCOANSA-N	97.161	0.758	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@]12CCNC2	84238843	UQPSRHCDEVLDQQ-VDTYLAMSSA-N	141.170	0.071	0	50	ACAA	in-vitro
O=C(O)[C@H](O)CC1CC1	91692723	URABTPLPEKSFHH-RXMQYKEDSA-N	130.143	0.232	0	50	ACAA	in-vitro
O=[S@@](O)C1CCOCC1	95884056	MEDKVMNFEUHPIK-UHFFFAOYSA-N	150.199	0.387	0	50	ACAA	
O=C(O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O	100042249	NIDNOXCRFUCAKQ-DBRKOABJSA-N	182.175	0.594	0	50	ACAA	in-vitro
CCOC(=O)c1noc(N)c1C	168945615	JWQHWEVODFTXEJ-UHFFFAOYSA-N	170.168	0.742	0	50	ACAA	
COC(=O)c1nc(CCN)oc1C	230500794	BUOZIIHSGLEKOH-UHFFFAOYSA-N	184.195	0.271	0	50	ACAA	
O=C(O)[C@]12[C@H]3[C@@H]4C[C@H]5[C@H]([C@H]1[C@H]53)[C@@H]42	247397608	MOOVPWJLDNIYBR-LFXLBYPRSA-N	162.188	0.829	0	50	ACAA	
C[C@@H]1CN[C@@H](C(=O)O)[C@@H](C)C1	306950857	CZAMZRBOJUAGTO-LYFYHCNISA-N	157.213	0.705	0	50	ACAA	
O=C(O)c1ccco1	158555	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	112.084	0.978	0	50	ACAA	endogenous,in-man
N=C(N)NCCN1CCCCCCC1	1530648	ACGDKVXYNVEAGU-UHFFFAOYSA-N	198.314	0.736	0	50	ACAA	world
CC(C)=C1NC(=O)NC1=O	1581674	GHKHZJHMIBYCPG-UHFFFAOYSA-N	140.142	0.120	0	50	ACAA	
COC(=O)CCCC(=O)O	1609498	IBMRTYCHDPMBFN-UHFFFAOYSA-N	146.142	0.414	0	50	ACAA	endogenous,in-man
OCC1CC1	1760657	GUDMZGLFZNLYEY-UHFFFAOYSA-N	72.107	0.389	0	50	ACAA	in-vitro
C=CC(=O)NCOCC(C)C	2018334	KCTMTGOHHMRJHZ-UHFFFAOYSA-N	157.213	0.919	0	50	ACAA	
CCC[C@@H](O)CCCO	2173503	OGRCRHSHBFQRKO-SSDOTTSWSA-N	132.203	0.920	0	50	ACAA	
CC(C)NC[C@@H](C)O	5455503	RNFDZDMIFOFNMC-ZCFIWIBFSA-N	117.192	0.365	0	50	ACAA	in-vitro
CCn1ccc(C(=O)OC)n1	12396632	UABQZEKVWCGESC-UHFFFAOYSA-N	154.169	0.690	0	50	ACAA	in-vitro
CCS(=O)(=O)n1cccc1	14218691	JUXSQWRYNQTZII-UHFFFAOYSA-N	159.210	0.686	0	50	ACAA	
O=S(=O)(O)CCC1CCNCC1	15781547	INJQIICGBFJDKK-UHFFFAOYSA-N	193.268	0.264	0	50	ACAA	
CCC[C@H](N)C(=O)OCC	32219020	DPBOUPADTRCCIH-LURJTMIESA-N	145.202	0.677	0	50	ACAA	in-vitro
O=C1CNCC(=O)N1c1ccccc1	39234813	KADYWLYFLFQIQJ-UHFFFAOYSA-N	190.202	0.149	0	50	ACAA	
CC[C@]1(C(=O)OC)CCCNC1	59270603	AQMVNIAPISYBIJ-VIFPVBQESA-N	171.240	0.939	0	50	ACAA	in-vitro
C[C@]1(Cl)[C@@H](O)[C@@H]2CCC[C@@]21O	71786048	ZQBKPEOCHLPYOW-DKXJUACHSA-N	176.643	0.890	0	50	ACAA	
CC[C@H](C)[C@H](N)C(=N)O	82077250	JDAMFKGXSUOWBV-WHFBIAKZSA-N	130.191	0.895	0	50	ACAA	in-vitro
OCC1(O)Cc2ccccc2C1	95626739	BZOHHLMTCXVRJE-UHFFFAOYSA-N	164.204	0.509	0	50	ACAA	in-vitro
CC(C)N1N=CCC1=O	116880524	LKBZGAMPDBETSM-UHFFFAOYSA-N	126.159	0.613	0	50	ACAA	
Cn1ccnc1C1(F)CNC1	156391738	ZUBSUBWUMCXFOA-UHFFFAOYSA-N	155.176	0.188	0	50	ACAA	
CC1(C)NCC[C@@H]1N1CCC(O)CC1	205361265	YLLOCDJMWLKIBA-JTQLQIEISA-N	198.310	0.584	0	50	ACAA	
CC1(C)[C@@H]2OCCC[C@@H]2[C@@]1(N)C(=O)O	216579773	KFBWPOWJKBRHNJ-NYNCVSEMSA-N	199.250	0.604	0	50	ACAA	
O[C@@H]1CCN(CC[C@H]2CCCNC2)C1	251093714	ITCKZTXYVNOKOQ-GHMZBOCLSA-N	198.310	0.443	0	50	ACAA	in-vitro
Nc1ncnn1CC(F)(F)F	306186366	SBVNWNNSNCLESU-UHFFFAOYSA-N	166.106	0.423	0	50	ACAA	
CCNC(=O)[C@H]1CCCNCC1	653056434	GHBJGUZXMBUALS-QMMMGPOBSA-N	170.256	0.512	0	50	ACAA	
C=CC(=O)N[C@H]1CCn2ccnc21	1331856228	QMQQUGDWTJQMHO-ZETCQYMHSA-N	177.207	0.630	0	50	ACAA	
CONC1(CC(=O)OC)CCC1	1535513419	ONQGYTLDGLWJLL-UHFFFAOYSA-N	173.212	0.623	0	50	ACAA	
C[C@H](O)CN1CCCCC1	154439	UCASFSAKVJTSET-QMMMGPOBSA-N	143.230	0.853	0	50	ACAA	in-vitro
NC(=S)c1ccncc1	154867	KPIIGXWUNXGGCP-UHFFFAOYSA-N	138.195	0.716	0	50	ACAA	in-vitro
CCn1ccc(C(=O)O)n1	392140	YRKRPSDCHZQNDF-UHFFFAOYSA-N	140.142	0.601	0	50	ACAA	in-vitro
C[S@@](=O)c1ccc(CCO)cc1	393367	LXMXFBFAHOYNFG-LBPRGKRZSA-N	184.260	0.959	0	50	ACAA	
Nc1nccnc1Cl	1101989	AEVSSZHXGJAPIE-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
NCCSCCC(=O)O	1712016	TYHCDJLUIHDEDF-UHFFFAOYSA-N	149.215	0.153	0	50	ACAA	in-vitro
O=C(O)Cc1cc(O)cc(O)c1	2586006	IOVOJJDSFSXJQN-UHFFFAOYSA-N	168.148	0.725	0	50	ACAA	biogenic,in-vitro
O=S(=O)(O)c1ccc2[nH]cnc2c1	4343551	VXLKZBRLFFGAQT-UHFFFAOYSA-N	198.203	0.810	0	50	ACAA	in-vitro
O=C(O)c1ccns1	4344245	GGYXPOOZYZHPLB-UHFFFAOYSA-N	129.140	0.841	0	50	ACAA	in-vitro
O=C1COc2cc(C(=O)O)ccc2N1	12504846	JUPRMLOKNXQWDA-UHFFFAOYSA-N	193.158	0.716	0	50	ACAA	in-vitro
CCN(CC)CCCN1CCNCC1	20270248	GNKLMCASMJQZKH-UHFFFAOYSA-N	199.342	0.624	0	50	ACAA	in-vitro
COC(=O)C(C)(C)C(=O)O	22010954	ZFYWXMJNWOVLMZ-UHFFFAOYSA-N	146.142	0.270	0	50	ACAA	in-vitro
c1cc([C@H]2CNCCN2)cs1	22113713	CNCNNYFNOXHYAC-MRVPVSSYSA-N	168.265	0.982	0	50	ACAA	in-vitro
Cn1ccc(C(=O)O)c1	34327586	OONDRKVHFCQDCG-UHFFFAOYSA-N	125.127	0.723	0	50	ACAA	in-vitro
CC1(C)OC[C@H](C(=O)O)O1	38540338	OZPFVBLDYBXHAF-SCSAIBSYSA-N	146.142	0.223	0	50	ACAA	biogenic,in-vitro
CC(=O)c1ncco1	39067134	QCDUAXSWPGEYBB-UHFFFAOYSA-N	111.100	0.877	0	50	ACAA	endogenous,in-man
CC[C@H](C)[C@H](NC)C(=O)OC	59167848	LAWYTLVUHMZCFE-BQBZGAKWSA-N	159.229	0.794	0	50	ACAA	in-vitro
COC(=O)c1c(N)ccc2c[nH]nc12	75580085	QHEAFURFKCHXJW-UHFFFAOYSA-N	191.190	0.932	0	50	ACAA	
N[C@@H]1C[C@H]2CC[C@H]1O2	100447570	DZOONCSMZVPSHJ-HSUXUTPPSA-N	113.160	0.265	0	50	ACAA	in-vitro
O=c1[nH]cnn2ccc(Cl)c12	141714829	HRJQMAIKMCZVAD-UHFFFAOYSA-N	169.571	0.676	0	50	ACAA	
C[C@@H]1CO[C@H](C(=O)O)C1	165194690	GZPNKUJXGUXJMW-WHFBIAKZSA-N	130.143	0.496	0	50	ACAA	
O=C1[C@@H]2C[C@H]3[C@H](CO[C@@H]13)C2	238855171	QRFFKYMDZIKTTG-VUBPFVNUSA-N	138.166	0.610	0	50	ACAA	
Cc1nn(C)c(C)c1C=O	158804	HMTUBXVXHHITGO-UHFFFAOYSA-N	138.170	0.849	0	50	ACAA	in-vitro
O=C(O)CCCC(=O)CCC(=O)O	4664699	KWBLTEWTGCLJAW-UHFFFAOYSA-N	188.179	0.675	0	50	ACAA	
O=C1CCC(=O)N1C[C@@H]1CS1	5282733	OJBYQQZPMRAOPF-RXMQYKEDSA-N	171.221	0.251	0	50	ACAA	
Nc1cc(-c2nnn[nH]2)ccc1O	12428581	IUSKMTQDKVIDPS-UHFFFAOYSA-N	177.167	0.155	0	50	ACAA	
C[C@@H](N)C(=O)NCc1ccccc1	13551866	VRHPVAHXPQMOJZ-MRVPVSSYSA-N	178.235	0.650	0	50	ACAA	in-vitro
C[C@@H](N)CN1CCCC1	19358820	ZLGZKMHJXLDWSP-SSDOTTSWSA-N	128.219	0.429	0	50	ACAA	in-vitro
CN(C)C(=O)[C@H]1CCCNC1	19409664	KLSDFCJMDZZDKK-ZETCQYMHSA-N	156.229	0.074	0	50	ACAA	in-vitro
CC(C)(CN)N1CCCC1	19795795	GVGRFFLFCVMJOH-UHFFFAOYSA-N	142.246	0.820	0	50	ACAA	in-vitro
Cc1n[nH]c(O)c1C=O	34926204	OGYBCDIZEJNBIV-UHFFFAOYSA-N	126.115	0.236	0	50	ACAA	in-vitro
c1nc2c(s1)CNC2	39134788	ZPBHXVTULFEOTN-UHFFFAOYSA-N	126.184	0.746	0	50	ACAA	in-vitro
CCOc1ccc(N)c(C(N)=O)c1	41046149	PQNHPVCPFBUZRI-UHFFFAOYSA-N	180.207	0.766	0	50	ACAA	
Brc1cnc2nncn2c1	82384068	HAYLPNXOVCMIOG-UHFFFAOYSA-N	199.011	0.887	0	50	ACAA	in-vitro
O=C1N[C@@H](C(F)(F)F)CO1	166806126	AOOOOLXZRHYHCP-UWTATZPHSA-N	155.075	0.657	0	50	ACAA	
CC(=O)N[C@H]1CCn2ccnc2C1	169798140	XWOMMRWUNNXVKP-QMMMGPOBSA-N	179.223	0.334	0	50	ACAA	
CN1CCN=C1C1(N)CCC1	685944137	PFSVKVUCDJUIHP-UHFFFAOYSA-N	153.229	0.212	0	50	ACAA	
CN1C[C@@H]2CC[C@H](C1)NC2	713759254	GQXWVMNELXHICP-HTQZYQBOSA-N	140.230	0.300	0	50	ACAA	
C=CC(=O)N[C@H]1C[C@@H]1OCC	1875367380	XPHTXGRQHJMYIW-BQBZGAKWSA-N	155.197	0.466	0	50	ACAA	
CC1(C)CN=C(N2CCNCC2)S1	333023	BKUDSGWZPKYESY-UHFFFAOYSA-N	199.323	0.773	0	50	ACAA	in-vitro
Nc1cc(Cl)ncn1	1675006	DUKKRSPKJMHASP-UHFFFAOYSA-N	129.550	0.712	0	50	ACAA	in-vitro
CC1(C)CC(=O)NC(=O)C1	1688944	YUJCWMGBRDBPDL-UHFFFAOYSA-N	141.170	0.449	0	50	ACAA	in-vitro
O=S(=O)(O)C1(O)CCCC1	1693040	QTBDUQHJPASSJZ-UHFFFAOYSA-N	166.198	0.137	0	50	ACAA	
O=C(O)CC1CC1	2390294	KVVDRQDTODKIJD-UHFFFAOYSA-N	100.117	0.871	0	50	ACAA	in-vitro
O=c1[nH]c2ccccc2n1CCO	2581466	ZONXBNQBUCKCLU-UHFFFAOYSA-N	178.191	0.322	0	50	ACAA	in-vitro
CC(=O)c1cc[nH]n1	5386998	BHTZCIGVYSJBQB-UHFFFAOYSA-N	110.116	0.612	0	50	ACAA	in-vitro
Nc1ncc(Br)c(=O)[nH]1	16698778	PDLZQTZTKDRRAP-UHFFFAOYSA-N	190.000	0.115	0	50	ACAA	in-vitro
COc1ccccc1CNCC(=O)O	19088245	GZWRFKISPFGGPQ-UHFFFAOYSA-N	195.218	0.869	0	50	ACAA	in-vitro
CCOC(=O)c1cn(C)cn1	32134909	CYPCWFKNFJRMQN-UHFFFAOYSA-N	154.169	0.597	0	50	ACAA	in-vitro
O=CNCCc1ccc(O)cc1	32143186	ZRAJFHFOIYKZPF-UHFFFAOYSA-N	165.192	0.681	0	50	ACAA	
NNc1cnc(Br)cn1	40448190	KFOQSLQZMLPTIX-UHFFFAOYSA-N	189.016	0.525	0	50	ACAA	in-vitro
O=C(O)[C@H]1CNC[C@@H]1c1ccco1	70184871	KMTSLALPZKTAJM-BQBZGAKWSA-N	181.191	0.667	0	50	ACAA	
Nc1cc2ccccn2n1	84312700	GHTCDIMLJVTPEP-UHFFFAOYSA-N	133.154	0.917	0	50	ACAA	in-vitro
O=C(O)[C@H]1C[C@H]2CC(=O)[C@H]1C2	101645652	RUOYCLYBCGDWPG-ZLUOBGJFSA-N	154.165	0.686	0	50	ACAA	
CC1(C)OCC[C@@H]1C(=O)O	104706631	UMNSNBRDICMZHL-RXMQYKEDSA-N	144.170	0.886	0	50	ACAA	in-vitro
C[C@@H](N)CCC(=O)N[C@H](C)CCO	133262986	IZPAZPHKMZRUNP-HTQZYQBOSA-N	188.271	0.001	0	50	ACAA	
O=C(O)[C@H]1COc2ccc(O)cc2O1	135890564	UHFWGCAZLOZOPK-MRVPVSSYSA-N	196.158	0.617	0	50	ACAA	in-vitro
Cn1nccc1[C@H]1C[C@H]1C(=O)O	164758603	BVLKCLWYBASUPG-NTSWFWBYSA-N	166.180	0.608	0	50	ACAA	in-vitro
OCCC1(CCO)CSC1	306145591	JQUNLCJEEIFLSJ-UHFFFAOYSA-N	162.254	0.484	0	50	ACAA	
N[C@@H](C(=O)O)C12CC(C1)C2	307177852	IPZOLHVNGOSCLN-DGLNKRQFSA-N	141.170	0.198	0	50	ACAA	
N[C@]1(c2ccccc2)C[C@H](O)C1	536957176	CLUVMSCHJKPZJM-AOOOYVTPSA-N	163.220	0.995	0	50	ACAA	
O=C(O)C1(Cc2cnn[nH]2)CCC1	958719541	NEDVHASXYGNSEK-UHFFFAOYSA-N	181.195	0.602	0	50	ACAA	
N[C@@H]1c2ccccc2C[C@H]1O	154812	LOPKSXMQWBYUOI-RKDXNWHRSA-N	149.193	0.603	0	50	ACAA	in-vitro
Nc1ccc2c(c1)OCO2	164370	XGNXYCFREOZBOL-UHFFFAOYSA-N	137.138	0.998	0	50	ACAA	in-vitro
C[C@H](CO)CC[C@@](C)(O)CO	1631198	ZLCKVFFTASJQTA-JGVFFNPUSA-N	162.229	0.138	0	50	ACAA	
CCS(=O)CC	2041298	CCAFPWNGIUBUSD-UHFFFAOYSA-N	106.190	0.775	0	50	ACAA	
CSc1ncc(C(=O)O)c(=O)[nH]1	5012407	MOAJQWKFKCJUKP-UHFFFAOYSA-N	186.192	0.190	0	50	ACAA	in-vitro
NC[C@@H](CO)Cc1ccco1	11978321	YJBJHOJKHDSICH-ZETCQYMHSA-N	155.197	0.389	0	50	ACAA	in-vitro
Nc1nnc(C(F)(F)F)o1	16382873	VMBAPDLMDFSJBH-UHFFFAOYSA-N	153.063	0.671	0	50	ACAA	in-vitro
COC(=O)N1CCC[C@@H](O)C1	19093100	WTXSKBFLNOWQNF-ZCFIWIBFSA-N	159.185	0.210	0	50	ACAA	in-vitro
COC(=O)C[C@@H]1CC[C@H](O)C1	32223446	JKYJDPCEVAGWBX-RQJHMYQMSA-N	158.197	0.711	0	50	ACAA	in-vitro
[O-][n+]1ccc(F)cc1	39051656	FJRXJYYAEVHIDK-UHFFFAOYSA-N	113.091	0.459	0	50	ACAA	in-vitro
c1[nH]cc2c1OCCO2	39351827	IJAMAMPVPZBIQX-UHFFFAOYSA-N	125.127	0.786	0	50	ACAA	
NCc1nnc2ccc(Cl)nn12	66323535	RYFLXHQVAMDHHM-UHFFFAOYSA-N	183.602	0.236	0	50	ACAA	
CCNC(=O)CC1CCN(C)CC1	71375682	ARCSZCZDWXHSOR-UHFFFAOYSA-N	184.283	0.854	0	50	ACAA	
NCC1CSC1	71788841	RIJUAJZTROUSRH-UHFFFAOYSA-N	103.190	0.308	0	50	ACAA	in-vitro
C1CSC[C@H](c2nnn[nH]2)O1	86986082	YULIKEGKEKAMCN-SCSAIBSYSA-N	172.213	0.004	0	50	ACAA	
C[C@H](N)c1ncc(F)cn1	91302202	AHCHUPFJXHQIRC-BYPYZUCNSA-N	141.149	0.635	0	50	ACAA	in-vitro
Nc1cc(F)n[nH]1	104594875	NHAGRTARAUTNOB-UHFFFAOYSA-N	101.084	0.131	0	50	ACAA	in-vitro
NC[C@@]1(C(=O)O)C[C@H]2CC[C@H]1C2	168112256	VWPLJPXIUWWIAJ-ZKWXMUAHSA-N	169.224	0.836	0	50	ACAA	
Nc1cc(C(=O)O)c2nc[nH]c2c1	212689386	WVWFECYRTRIBIG-UHFFFAOYSA-N	177.163	0.843	0	50	ACAA	
Cn1nc(CO)nc1Br	238540982	DKUZUVOTZCWKJO-UHFFFAOYSA-N	192.016	0.070	0	50	ACAA	
O=Cc1nccc2c1OCCO2	238698336	GLSFTEHWRXUJBK-UHFFFAOYSA-N	165.148	0.665	0	50	ACAA	
CO[C@@H]1CNCC1(C)C	259437462	ULABXABPWDXDFQ-ZCFIWIBFSA-N	129.203	0.631	0	50	ACAA	
Cc1nc(S(N)(=O)=O)cs1	306422546	FJYJUFUPGOFJGV-UHFFFAOYSA-N	178.238	0.099	0	50	ACAA	
O=C(O)[C@@H]1CCCC2(CCNCC2)O1	1857781212	WQCHOCXAJWNKCC-QMMMGPOBSA-N	199.250	0.762	0	50	ACAA	
O=C(O)c1ccncn1	81626	YPOXGDJGKBXRFP-UHFFFAOYSA-N	124.099	0.175	0	50	ACAA	in-vitro
COc1ccc(-[n+]2cc(=O)o[nH]2)cc1	389309	MDXSZGJOBTZROY-UHFFFAOYSA-O	193.182	0.253	0	50	ACAA	
Nc1cccc(-n2cnnn2)c1	419318	YXWXLBHIUVBLIH-UHFFFAOYSA-N	161.168	0.245	0	50	ACAA	in-vitro
CCCC[C@H](N)C(=O)O	1529322	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	131.175	0.589	0	50	ACAA	endogenous,in-man
O=C1C[C@H]2C[C@@H]1CC2=O	1709044	RVFBNLMXCXFOET-RFZPGFLSSA-N	124.139	0.555	0	50	ACAA	
Nc1ccc(N)c(S(=O)(=O)O)c1	1848606	HEAHMJLHQCESBZ-UHFFFAOYSA-N	188.208	0.098	0	50	ACAA	in-vitro
COC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2	2534434	JYZKYCYHXBQTCY-VGRMVHKJSA-N	196.202	0.682	0	50	ACAA	
Cc1cccnc1CCO	8701029	LNJRCXUOOQZWRD-UHFFFAOYSA-N	137.182	0.925	0	50	ACAA	in-vitro
Cc1nc2c(O)ncnc2o1	16951413	VHNKDSNYFRHJMK-UHFFFAOYSA-N	151.125	0.632	0	50	ACAA	in-vitro
CCN1CCCC[C@H]1CN	32445514	LEKNBLYGRWKNSE-QMMMGPOBSA-N	142.246	0.820	0	50	ACAA	in-vitro
C[C@@H](C(=O)O)C1CCNCC1	33487593	ZSFHGXOMOOJAGZ-ZCFIWIBFSA-N	157.213	0.707	0	50	ACAA	in-vitro
COC(=O)[C@H](N)Cc1cccs1	34198554	PNFKFTGEDLBMPB-SSDOTTSWSA-N	185.248	0.791	0	50	ACAA	
CNCC1CCNCC1	34342590	RNUCZCMDLWNCFD-UHFFFAOYSA-N	128.219	0.205	0	50	ACAA	in-vitro
NC1CCN(C2CCOCC2)CC1	36305027	BFEWWTCNTUFKDX-UHFFFAOYSA-N	184.283	0.589	0	50	ACAA	in-vitro
OC[C@]12CC=CC[C@@]1(CO)COC2	43761781	ORPPPJDJZMSFHZ-AOOOYVTPSA-N	184.235	0.324	0	50	ACAA	
CC(C)[C@H](CN)CO	72210241	JUZQUSSFETVSOF-ZCFIWIBFSA-N	117.192	0.210	0	50	ACAA	in-vitro
CO[C@H]1C[C@@H](O)C1(C)C	85508492	KPEQWKNUQXHLHA-RITPCOANSA-N	130.187	0.792	0	50	ACAA	
CNC[C@H]1CCCCN1C	85588041	WXCNRPZWUCFNHZ-MRVPVSSYSA-N	142.246	0.690	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@H]2NC[C@@H]21	95630792	WFUBKOZDTGFCJO-SFYZADRCSA-N	198.266	0.968	0	50	ACAA	in-vitro
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2	100291403	GPCOICWXCKOIEM-JIGDXULJSA-N	141.214	0.916	0	50	ACAA	in-vitro
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1N	216637950	LZNKBIFLXUQUBU-WPRPVWTQSA-N	195.266	0.826	0	50	ACAA	
O=Cc1ccn(CCC(=O)O)n1	218519367	WWPVOTSMTUONHB-UHFFFAOYSA-N	168.152	0.170	0	50	ACAA	
CCOC(=O)Cc1ccc(=O)[nH]c1	224379329	WIOFHNGYXYCOHQ-UHFFFAOYSA-N	181.191	0.481	0	50	ACAA	
C[C@@H]1CN(C[C@H]2CCCO2)CC[C@H]1N	238857282	YPBOFUPYTPWEQK-GMTAPVOTSA-N	198.310	0.835	0	50	ACAA	in-vitro
NC(=O)c1nc2cc(O)ccc2o1	306907677	FEBHKYIZQGVRMW-UHFFFAOYSA-N	178.147	0.632	0	50	ACAA	
CC1(C)OCC[C@@]1(O)[C@@H](N)C1CC1	958527970	JVOGMLAVYOABQR-WCBMZHEXSA-N	185.267	0.654	0	50	ACAA	
CN1C=C(C(N)=O)C=CC1=CN=O	1857524724	VZRNDBIOLOQBGL-UHFFFAOYSA-N	179.179	0.465	0	50	ACAA	
NC(=S)NC1CCCC1	162729	VEJCUYXHMQFYGE-UHFFFAOYSA-N	144.243	0.762	0	50	ACAA	
COc1ccccc1Cc1nn[nH]n1	197840	GOKMCYWOYBMUJR-UHFFFAOYSA-N	190.206	0.799	0	50	ACAA	
CC(C)(CC(=O)O)C(=O)O	388596	GOHPTLYPQCTZSE-UHFFFAOYSA-N	146.142	0.572	0	50	ACAA	endogenous,in-man
C[C@H]1CC(C)(C)C(=O)N1	402323	UIHSTNXWLQMGGF-YFKPBYRVSA-N	127.187	0.921	0	50	ACAA	
CCOC(=O)c1cnc(N)nc1	1644962	GCGQBUJYXVSZBS-UHFFFAOYSA-N	167.168	0.236	0	50	ACAA	
CCCCS(=O)(=O)O	1666660	QDHFHIQKOVNCNC-UHFFFAOYSA-N	138.188	0.674	0	50	ACAA	in-vitro
O=C1CN2C=CC=CC2=N1	3013985	VOPVTPADXCIVEE-UHFFFAOYSA-N	134.138	0.311	0	50	ACAA	in-vitro
NCc1nccnc1Cl	4202799	PODCTQRYFHFTPT-UHFFFAOYSA-N	143.577	0.589	0	50	ACAA	in-vitro
CN1CCN(C(=O)NC(C)(C)C)CC1	4765399	GRJHSMCBNVYXAC-UHFFFAOYSA-N	199.298	0.742	0	50	ACAA	
NNc1cc(Cl)ncn1	8615712	NYXYZCSAJZLFEH-UHFFFAOYSA-N	144.565	0.416	0	50	ACAA	in-vitro
CC(C)C(=O)N1CCC[C@H]1C(=O)O	11890641	WKQUFVTUGGLNNO-ZETCQYMHSA-N	185.223	0.718	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2CN[C@H]2C1	16697160	YKGWXZRHRQUYTA-SFYZADRCSA-N	198.266	0.825	0	50	ACAA	in-vitro
OC[C@H]1CCCN(C2CCNCC2)C1	19093425	PEQIEMJCOKSLBT-JTQLQIEISA-N	198.310	0.443	0	50	ACAA	
CN1CSC(=S)N(C)C1	19300079	QAYICIQNSGETAS-UHFFFAOYSA-N	162.283	0.797	0	50	ACAA	in-vitro
O=C(O)c1cnc(Cl)nc1	20357817	DUCXUPKLVVSJKA-UHFFFAOYSA-N	158.544	0.828	0	50	ACAA	in-vitro
COc1cc(C(=O)O)c(N)cc1O	34750522	IEVFOUHGGVWJJD-UHFFFAOYSA-N	183.163	0.681	0	50	ACAA	
COC(=O)[C@@H]1CC[C@H](N)C1	38915904	MLVGJFMHFIQWQZ-RITPCOANSA-N	143.186	0.287	0	50	ACAA	in-vitro
COC(=O)c1cnc(C=O)cn1	39058500	KNAAFIKYVYERNG-UHFFFAOYSA-N	166.136	0.076	0	50	ACAA	in-vitro
Cc1cnccc1CCN	44397054	IXHBXKYOKXXAGF-UHFFFAOYSA-N	136.198	0.891	0	50	ACAA	in-vitro
CN(C)N1C(=O)[C@H]2CCCC[C@H]2C1=O	100670156	JBWVPLWWGVPADG-OCAPTIKFSA-N	196.250	0.638	0	50	ACAA	
O=Cc1cc(CN2CCOCC2)c[nH]1	113423275	PHQUVWAXOLMNRU-UHFFFAOYSA-N	194.234	0.659	0	50	ACAA	
O=c1[nH]nnc2c(Cl)cccc12	117286844	RRLGSAHSYQVYED-UHFFFAOYSA-N	181.582	0.972	0	50	ACAA	
O=C1C[C@H]2[C@H](C[C@H]3O[C@@H]23)O1	169514914	MUIDESAARNCREM-HHJANIIPSA-N	140.138	0.089	0	50	ACAA	
NC1=Nc2cncnc2SC1	221046583	BIFPONIOPVYPAQ-UHFFFAOYSA-N	166.209	0.571	0	50	ACAA	
CC1(C)NCC[C@H]1N1CCC[C@@H](O)C1	226620584	IWPLPUHCKYAKQK-NXEZZACHSA-N	198.310	0.584	0	50	ACAA	
O=C1CCCc2onc(CO)c21	521401896	QRQHBODUPRDJQO-UHFFFAOYSA-N	167.164	0.686	0	50	ACAA	
CON(C)C(=O)n1cccc1	526058546	NLSJGNBOCVXWHS-UHFFFAOYSA-N	154.169	0.949	0	50	ACAA	
N=c1cc[nH]cc1-c1cc[nH]n1	725272374	CECTUNFRIKJVQN-UHFFFAOYSA-N	160.180	0.884	0	50	ACAA	
NS(=O)(=O)c1cscc1C=O	1772716382	LYSLKRYAMRSPQH-UHFFFAOYSA-N	191.233	0.208	0	50	ACAA	
CCOC(=O)c1ncnc2[nH]ncc12	1848351655	JTAZRCHRCYPFTE-UHFFFAOYSA-N	192.178	0.530	0	50	ACAA	
CC12CC(C1)[C@@H](N)CO2	1875388908	VGXUJPLZZFLGKF-HUDPQJTASA-N	127.187	0.513	0	50	ACAA	
O=C(O)Cc1nnc(-c2ccco2)o1	409468	YUQFQLXURCQMBI-UHFFFAOYSA-N	194.146	0.957	0	50	ACAA	
COC(=O)c1ccncn1	1718778	GXZQHMHLHHUHAM-UHFFFAOYSA-N	138.126	0.263	0	50	ACAA	in-vitro
c1cc2c(cn1)CNC2	4203918	HIACNNDCIUUION-UHFFFAOYSA-N	120.155	0.685	0	50	ACAA	in-vitro
COC(=O)c1cnc(O)cc1O	8649708	YRIXOKHFULWNHE-UHFFFAOYSA-N	169.136	0.279	0	50	ACAA	in-vitro
NCCCN1CCC(CO)CC1	11953146	PPNKMBNATNQODW-UHFFFAOYSA-N	172.272	0.040	0	50	ACAA	in-vitro
Sc1nnnn1-c1ccccc1	17284974	GGZHVNZHFYCSEV-UHFFFAOYSA-N	178.220	0.951	0	50	ACAA	in-vitro
COCc1cc(=O)[nH]c(SC)n1	18058777	OWIFCBBLFPQMSJ-UHFFFAOYSA-N	186.236	0.638	0	50	ACAA	in-vitro
O=C(O)C1(Cn2ccnc2)CC1	19093180	HPXJEMDSJYIVRG-UHFFFAOYSA-N	166.180	0.748	0	50	ACAA	
Cc1nccn1C[C@@H](C)C(=O)O	19702105	BJAINAMYPIMBFX-ZCFIWIBFSA-N	168.196	0.912	0	50	ACAA	in-vitro
O=C(O)[C@@H](O)c1ccoc1	22204565	PYJAFSHQNRCHNR-YFKPBYRVSA-N	142.110	0.398	0	50	ACAA	
CN(C)CCNC[C@H]1CCCO1	22930443	DZWHKPBYGVOUGS-SECBINFHSA-N	172.272	0.317	0	50	ACAA	
NCCC1CCS(=O)(=O)CC1	43559445	HLAOHLRNYLAIDS-UHFFFAOYSA-N	177.269	0.160	0	50	ACAA	in-vitro
COC(=O)[C@H]1CCOCCCC1=O	45027769	PAMBANAYCUZYGQ-ZETCQYMHSA-N	186.207	0.545	0	50	ACAA	
COc1ccc2[nH]ncc2n1	51971029	UIANJOQZAUCZCR-UHFFFAOYSA-N	149.153	0.967	0	50	ACAA	in-vitro
CC(C)(C)OC(=O)CS(C)(=O)=O	59297942	YJEWKWKAXZRQJE-UHFFFAOYSA-N	194.252	0.373	0	50	ACAA	
COC(=O)[C@]1(C)CCNC1	62919801	NDFMJADIWGFRLL-SSDOTTSWSA-N	143.186	0.159	0	50	ACAA	in-vitro
COC(=O)[C@H]1C[C@H]2CC(=O)[C@H]1C2	100887424	XHNOTHJTHRGVSI-ACZMJKKPSA-N	168.192	0.775	0	50	ACAA	
O=C(O)/C=C/NC1CC1	102266266	RMBZGFRPRFOSCD-ONEGZZNKSA-N	127.143	0.337	0	50	ACAA	
CC1(S(=O)(=O)NC2CC2)CC1	238239740	WGFVFTJZWAVPOZ-UHFFFAOYSA-N	175.253	0.621	0	50	ACAA	
CN(C)C(=O)N[C@H]1CC[C@H](O)CC1	244095789	UGIISPDSWGWEDS-ZKCHVHJHSA-N	186.255	0.561	0	50	ACAA	
CC1(C)CNC(=O)c2c[nH]nc2C1	536952230	OWGZQLBPFZABQE-UHFFFAOYSA-N	179.223	0.722	0	50	ACAA	in-vitro
NC[C@H]1OC(=O)CC12CCC2	675053592	OUSBPYXSXBTWAX-ZCFIWIBFSA-N	155.197	0.431	0	50	ACAA	
C=CC(=O)N1CCC2(COC2)C1	863970204	FGWZPNAAHKBHSH-UHFFFAOYSA-N	167.208	0.421	0	50	ACAA	
O=C(O)C[C@H]1CC2(CCOCC2)CN1	1535646130	XROYSPDTTOASKZ-QMMMGPOBSA-N	199.250	0.620	0	50	ACAA	
O=C(O)[C@H]1CCCC2(CCNCC2)O1	1857781211	WQCHOCXAJWNKCC-MRVPVSSYSA-N	199.250	0.762	0	50	ACAA	
COc1ccc(P(=O)(O)O)cc1	2146581	SCMAYTUWDLAAAO-UHFFFAOYSA-N	188.119	0.498	0	50	ACAA	in-vitro
COCCOCC(C)(C)O	2384184	SIUWDFVMEASCRP-UHFFFAOYSA-N	148.202	0.420	0	50	ACAA	
COC[C@@H]1CCCCN1	2582615	IBPHVNKZLOQXAX-ZETCQYMHSA-N	129.203	0.775	0	50	ACAA	in-vitro
COC(=O)N[C@@H](C(=O)OC)C(C)C	3105867	QWGFBSMKDNXREL-ZCFIWIBFSA-N	189.211	0.540	0	50	ACAA	in-vitro
C[C@@H]1CCN(C)C1=O	3622941	BCNBMSZKALBQEF-RXMQYKEDSA-N	113.160	0.485	0	50	ACAA	in-vitro
Cc1cnc(C)c(N2CCNCC2)n1	3716149	WFPZOAOJEXDUGP-UHFFFAOYSA-N	192.266	0.503	0	50	ACAA	in-vitro
O=C(O)c1cc2n(n1)CCCC2	32918415	GWQKXBKREDPLAS-UHFFFAOYSA-N	166.180	0.918	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CCN(C)C1	34085380	ZWWOGQHZGYEOFM-ZCFIWIBFSA-N	143.186	0.111	0	50	ACAA	
CCOC(=O)C(=O)OC(C)(C)C	34334819	ZFGBGKKWENABEC-UHFFFAOYSA-N	174.196	0.891	0	50	ACAA	in-vitro
NC(=O)c1ccc2c(c1)CCO2	37390053	VTEQYJQTGAESHZ-UHFFFAOYSA-N	163.176	0.720	0	50	ACAA	
COc1cc(C(=O)O)n(C)n1	39057902	SFSQKEJNNYYLKZ-UHFFFAOYSA-N	156.141	0.127	0	50	ACAA	in-vitro
CN1CCc2ccccc2[C@H](N)C1=O	40435031	RETLCOJLSHBJEZ-JTQLQIEISA-N	190.246	0.701	0	50	ACAA	in-vitro
NC(=O)c1cc(F)cnc1Cl	85224371	KHRZSLCUROLAAR-UHFFFAOYSA-N	174.562	0.973	0	50	ACAA	in-vitro
CC(C)(C)C1=NNC(=O)C1	100005887	VDNOHRWEOSDGQX-UHFFFAOYSA-N	140.186	0.908	0	50	ACAA	in-vitro
COC(=O)C1C[C@H]2O[C@@H]2C1	100237474	VQWDWFRQNVCVBK-PHDIDXHHSA-N	142.154	0.337	0	50	ACAA	in-vitro
COC(=O)[C@@H]1CC[C@H]2O[C@H]2C1	118840487	QCGKUFZYSPBMAY-QYNIQEEDSA-N	156.181	0.727	0	50	ACAA	in-vitro
O=S1(=O)CCN[C@@H](C2CCC2)C1	257818952	FGWCVIWKQRVKPQ-MRVPVSSYSA-N	189.280	0.173	0	50	ACAA	
OC[C@]12CCCCN1CCC2	258072609	USIZGVKOXLXUNM-SECBINFHSA-N	155.241	0.997	0	50	ACAA