smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
OC[C@@H]1CCCNC1	388342	VUNPWIPIOOMCPT-ZCFIWIBFSA-N	115.176	-0.022	0	50	ABAA	in-vitro
C[C@@H](O)C(CO)[C@@H](C)O	410291	WPTUDAOQIXOMIQ-RFZPGFLSSA-N	134.175	-0.644	0	50	ABAA	
NCC1(O)CC1	2540025	JXJORHGRCCODBV-UHFFFAOYSA-N	87.122	-0.530	0	50	ABAA	in-vitro
CN1CCN=C1N	3075393	LVZDYZBGDSGSCR-UHFFFAOYSA-N	99.137	-0.754	0	50	ABAA	in-vitro
O=Cc1cn(CC(=O)O)cn1	59724508	XCCISDPUPNBLOF-UHFFFAOYSA-N	154.125	-0.220	0	50	ABAA	in-vitro
CS[C@H]1NC(=O)C=C(N)N1	209091993	XXGBLBXTTBHTJE-RXMQYKEDSA-N	159.214	-0.848	0	50	ABAA	
C[C@@H](N)Cn1cc(C(=O)O)cn1	1772716178	VQKFSRTUCZOVOM-RXMQYKEDSA-N	169.184	-0.072	0	50	ABAA	
NC(=O)c1ccc[n+](CCO)c1	267461	BSLCTFNGYUSKJX-UHFFFAOYSA-O	167.188	-0.935	0	50	ABAA	
O=C(O)CCC(=O)NCC(=O)O	13590074	HQESMQVYRAJTEA-UHFFFAOYSA-N	175.140	-0.948	0	50	ABAA	endogenous,in-vitro
COC(=O)C[C@@](C)(O)CC(=O)O	14491032	UNHGPASVFNKZNR-ZETCQYMHSA-N	176.168	-0.225	0	50	ABAA	biogenic,in-vitro
Cn1cc(-c2nnc(S)n2N)cn1	26516623	BSUKBYRTJFEECC-UHFFFAOYSA-N	196.239	-0.319	0	50	ABAA	
CCOC(=O)[C@H](O)[C@H]1CCOC1	50975689	ZLHNHDYYRVHBSP-NKWVEPMBSA-N	174.196	-0.053	0	50	ABAA	in-vitro
Nc1nc2[nH]ccc2c(=O)[nH]1	100004527	OLAFFPNXVJANFR-UHFFFAOYSA-N	150.141	-0.167	0	50	ABAA	in-vitro
CNC1(C(=O)OC)CC(OC)C1	234348892	AALGIULTEOIQIU-UHFFFAOYSA-N	173.212	-0.074	0	50	ABAA	
CC1([C@@H](N)C(=O)O)COC1	238177765	QPPGRHORBRRJSX-BYPYZUCNSA-N	145.158	-0.565	0	50	ABAA	in-vitro
COC(=O)[C@H](N)C1(O)CCC1	1775956435	AZXZNECPMZXJBK-YFKPBYRVSA-N	159.185	-0.598	0	50	ABAA	
CCNC(=O)CC[C@H](N)C(=O)O	1532828	DATAGRPVKZEWHA-YFKPBYRVSA-N	174.200	-0.685	0	50	ABAA	endogenous,investigational
OCc1ccncn1	2511466	OEYVFRVNVPKHQQ-UHFFFAOYSA-N	110.116	-0.031	0	50	ABAA	in-vitro
CN(C)CCOCCN(C)CCO	2567315	NCUPDIHWMQEDPR-UHFFFAOYSA-N	190.287	-0.511	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CC(=O)N(CCO)C1	4769027	WOMNOMAETAVDMH-ZCFIWIBFSA-N	187.195	-1.000	0	50	ABAA	in-vitro
CC(C)N1CCN(CCN)CC1	19688072	AIGDWIXUUOVPGQ-UHFFFAOYSA-N	171.288	-0.029	0	50	ABAA	in-vitro
Nc1ncncc1C=O	26894937	PDZKNPQAPGGAFJ-UHFFFAOYSA-N	123.115	-0.129	0	50	ABAA	in-vitro
CN1C[C@]2(CCNC2)OCC1=O	95929145	OJTKEOATCNOGGW-MRVPVSSYSA-N	170.212	-0.793	0	50	ABAA	in-vitro
C1O[C@H]2CN[C@H]1C2	100009822	DIQOUXNTSMWQSA-CRCLSJGQSA-N	99.133	-0.253	0	50	ABAA	in-vitro
C[C@@H]1NC[C@H]1C(=O)O	139104399	FOHVBSWLQDUYRK-IUYQGCFVSA-N	115.132	-0.321	0	50	ABAA	in-vitro
CO[C@@H]1CCNC[C@H]1C(=O)O	213780084	MVZVSBABUWKGOC-PHDIDXHHSA-N	159.185	-0.305	0	50	ABAA	
CN(CCO)[C@H]1[C@H]2CC[C@H]1NC2	601012546	JPHXBXAIGPNZSX-YIZRAAEISA-N	170.256	-0.339	0	50	ABAA	
C=CC(=O)NC[C@H]1CC(=O)N(C)C1	687824549	WBHBMUXFNYUYIF-SSDOTTSWSA-N	182.223	-0.233	0	50	ABAA	
COC(=O)C1=NO[C@](C)(CN)C1	1772717312	RJKRPQBWDFWDPC-ZETCQYMHSA-N	172.184	-0.347	0	50	ABAA	
COCCC(=N)N	2547501	GOLODWMXGLKPFT-UHFFFAOYSA-N	102.137	-0.041	0	50	ABAA	in-vitro
N[C@H]1CCC[C@@H]1N	19366145	MYJQGGALXPHWLV-WHFBIAKZSA-N	100.165	-0.175	0	50	ABAA	in-vitro
NCCc1ccncn1	20417455	SQMGXCMBLRNMIB-UHFFFAOYSA-N	123.159	-0.022	0	50	ABAA	in-vitro
C1CNC[C@@H](NC2COC2)C1	71791878	BRRHUVVCEWRMCS-ZETCQYMHSA-N	156.229	-0.273	0	50	ABAA	
OCCCc1ncn[nH]1	117755561	AJPUELKLBWJYKX-UHFFFAOYSA-N	127.147	-0.270	0	50	ABAA	
N#CN1CCC[C@H](C(N)=O)C1	168156276	GZKORYYCVLHOFP-LURJTMIESA-N	153.185	-0.335	0	50	ABAA	
O=C1NC[C@@H]2OCC[C@H]12	238663813	JXCCFDYYNWVOGQ-WHFBIAKZSA-N	127.143	-0.479	0	50	ABAA	
COC(=O)C(C)(C(=O)OC)[C@H](C)N	1857782906	AXJGDDGLPRTEIX-YFKPBYRVSA-N	189.211	-0.314	0	50	ABAA	
N[C@H](C(=O)O)C(F)(F)F	2242761	HMJQKIDUCWWIBW-PVQJCKRUSA-N	143.064	-0.039	0	50	ABAA	in-vivo
O=C1OCCN1CCO	4726868	GOXNUYXRIQJIEF-UHFFFAOYSA-N	131.131	-0.569	0	50	ABAA	in-vitro
CN1C[C@@H](O)C[C@H]1C(=O)O	33995324	FMIPNAUMSPFTHK-WHFBIAKZSA-N	145.158	-0.864	0	50	ABAA	in-vitro
C[C@@]1(C2CCNCC2)NC(=O)NC1=O	67817640	PUMKMANHZZWGMY-VIFPVBQESA-N	197.238	-0.416	0	50	ABAA	in-vitro
Cn1nc([C@H]2CCCNC2)nc1N	128382073	NKHSMTSHUKRNEY-LURJTMIESA-N	181.243	-0.136	0	50	ABAA	
OCc1nc2ncccn2n1	142102747	JAIZOBKZHWGSMJ-UHFFFAOYSA-N	150.141	-0.383	0	50	ABAA	in-vitro
O=C(O)Cn1cnc(O)n1	217043264	UVDHKCKGFQOYAM-UHFFFAOYSA-N	143.102	-0.932	0	50	ABAA	
O=C1OCCC[C@H]1O	4972696	FHSAZOGISLHXPK-SCSAIBSYSA-N	116.116	-0.316	0	50	ABAA	
OCCc1cnc2ncnn2c1	12397993	QQRXAPDUQYJTJO-UHFFFAOYSA-N	164.168	-0.341	0	50	ABAA	in-vitro
CN1CCNC[C@H]1CCO	19735735	PPUMKKKFXCWRNH-SSDOTTSWSA-N	144.218	-0.728	0	50	ABAA	in-vitro
CN1C[C@@]2(CCNC2)OCC1=O	95929144	OJTKEOATCNOGGW-QMMMGPOBSA-N	170.212	-0.793	0	50	ABAA	in-vitro
O[C@H]1C[C@H]2C[C@H]1CN2	107267328	XQDSUPZEXMHXIE-JKUQZMGJSA-N	113.160	-0.271	0	50	ABAA	in-vitro
NC(=O)c1ccc(CO)cn1	149081268	NORTZMDIRWCHKY-UHFFFAOYSA-N	152.153	-0.327	0	50	ABAA	
CCOC(=O)[C@H](OC)C(=O)O	169279166	AHHOEWMSBSEQAQ-SCSAIBSYSA-N	162.141	-0.351	0	50	ABAA	
O=C(O)[C@@H]1CC1(CO)CO	218813384	MJJQMSWWMWATLI-BYPYZUCNSA-N	146.142	-0.938	0	50	ABAA	
CN(C)[C@H](CCC(=O)O)C(=O)O	2044000	JCHFXGIXHDRBFU-RXMQYKEDSA-N	175.184	-0.134	0	50	ABAA	
CC(=O)N[C@@H](CC(=O)O)C(=O)O	2446417	OTCCIMWXFLJLIA-BYPYZUCNSA-N	175.140	-0.950	0	50	ABAA	endogenous,in-man
O=C1CCCN1CO	3865396	PJEXUIKBGBSHBS-UHFFFAOYSA-N	115.132	-0.441	0	50	ABAA	
CC1=NN(CC(=O)O)C(=O)C1	19089046	ZWFRIMXKUMZUJJ-UHFFFAOYSA-N	156.141	-0.321	0	50	ABAA	
CN1CCCNC(=O)C12CCNCC2	59270558	GZQPNYYGULUSCJ-UHFFFAOYSA-N	197.282	-0.440	0	50	ABAA	
O[C@@H]1C[C@H]2CNC[C@@H]12	80587203	XFBQQBXIYXFYKY-KVQBGUIXSA-N	113.160	-0.413	0	50	ABAA	
COC(=O)C1CN(S(C)(=O)=O)C1	90513639	XCGXPHCGRNPFKK-UHFFFAOYSA-N	193.224	-0.949	0	50	ABAA	
CN1CCC(=O)C1	5966305	SLPUTJFVMJPMKV-UHFFFAOYSA-N	99.133	-0.109	0	50	ABAA	in-vitro
NC(=O)c1cccc(CO)n1	20358118	UMCXCEKIEZBYHD-UHFFFAOYSA-N	152.153	-0.327	0	50	ABAA	in-vitro
NC(=O)c1ccncc1N	30678199	MRZUGOPPUMNHGA-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
C#C[C@H]1CNCCN1C	116586079	HPWDCQKPRSXAMU-ZETCQYMHSA-N	124.187	-0.477	0	50	ABAA	
O=C1Cn2nccc2C(=O)N1	201367023	PIVBMIYDGXNDJN-UHFFFAOYSA-N	151.125	-0.847	0	50	ABAA	
C[C@@H]1NC(=O)OC12CNC2	211945880	KZJNHBYSDHVIIL-BYPYZUCNSA-N	142.158	-0.543	0	50	ABAA	
COC(=O)[C@]1(CO)CCNC1	306635911	AMZVQWDXDUKRMP-SSDOTTSWSA-N	159.185	-0.869	0	50	ABAA	
C=CC(=O)NC[C@@H]1CC(=O)N(C)C1	687824550	WBHBMUXFNYUYIF-ZETCQYMHSA-N	182.223	-0.233	0	50	ABAA	
CO[C@H]1CCNC1	14632028	BWRWNUQAQPAYCK-YFKPBYRVSA-N	101.149	-0.005	0	50	ABAA	in-vitro
CNC(=O)[C@H]1CCCCN1	19412751	OHSDIYRKGMNZBC-ZCFIWIBFSA-N	142.202	-0.126	0	50	ABAA	in-vitro
CC1(N)CNC1	34384380	PYBBRDLRXFWWFU-UHFFFAOYSA-N	86.138	-0.693	0	50	ABAA	in-vitro
NC(=O)c1cnc(N)cn1	39063659	JAVGJSUOZDZWBY-UHFFFAOYSA-N	138.130	-0.842	0	50	ABAA	in-vitro
CCOC(=O)Cc1nnc(NC)n1C	159048202	RMYHUDOJGRBHHT-UHFFFAOYSA-N	198.226	-0.038	0	50	ABAA	
OC[C@@H]1C[C@@H]2CNC[C@@H]21	257815837	BINFFXLFEOUHQZ-VQVTYTSYSA-N	127.187	-0.166	0	50	ABAA	
O=C(O)c1cc2c(=O)[nH]ccn2n1	409428530	MYRMFNNBUSOPDR-UHFFFAOYSA-N	179.135	-0.279	0	50	ABAA	
CN1CC(F)(CO)C1	616569564	WEJYLNBSCVQUMF-UHFFFAOYSA-N	119.139	-0.368	0	50	ABAA	
NCc1cc(C(N)=O)c2n1CCOC2	950756199	WFYFEKCWNZIPBQ-UHFFFAOYSA-N	195.222	-0.424	0	50	ABAA	
C=CC(=O)N1CC(=O)N(C)C[C@@H]1C	1120460599	SPBGZCSWGTYUSR-ZETCQYMHSA-N	182.223	-0.139	0	50	ABAA	
COC(=O)[C@H]1CNC(=N)C1	1775955231	JDKWIVKPHXHYBQ-SCSAIBSYSA-N	142.158	-0.254	0	50	ABAA	
CCOC(=O)CNC=O	1653017	GMBCCEOJUWMBPF-UHFFFAOYSA-N	131.131	-0.705	0	50	ABAA	in-vitro
O=C(O)[C@H]1C[C@@H](F)CN1	2583797	ZIWHMENIDGOELV-QWWZWVQMSA-N	133.122	-0.229	0	50	ABAA	
CCOC(=O)[C@@H](C)N1CCNCC1	22029054	LWPINFVZIFEBEG-MRVPVSSYSA-N	186.255	-0.157	0	50	ABAA	in-vitro
COC[C@H]1CCN1	95708142	VNRCXZBQRIAHFW-RXMQYKEDSA-N	101.149	-0.005	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCNC[C@@H]1C(=O)O	215523111	HBFJONFOVAQJER-WDSKDSINSA-N	187.195	-0.530	0	50	ABAA	
CC1(C)C(=O)NC(=O)N1CO	156245	SIQZJFKTROUNPI-UHFFFAOYSA-N	158.157	-0.733	0	50	ABAA	endogenous,in-man
C[C@@]1(CO)COC(=O)N1	398882	JKUDHKGYEHJGQR-RXMQYKEDSA-N	131.131	-0.523	0	50	ABAA	in-vitro
NC(=O)[C@H]1CC=CC[C@@H]1N	2387043	JXMUPIBGRUPBHN-WDSKDSINSA-N	140.186	-0.235	0	50	ABAA	
O=CNC1CC1	13779478	AWQVKAURKXXOCG-UHFFFAOYSA-N	85.106	-0.105	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)[C@H]1CCNC1	66055338	AFCSEXJCAXIMJK-CRCLSJGQSA-N	144.174	-0.992	0	50	ABAA	in-vitro
O[C@H]1C[C@@H]2C[C@@H](O)[C@@H]3C[C@@H](O)[C@H]1[C@H]23	71785622	MNZFUOWFUBYBIH-ZZLJBNKDSA-N	184.235	-0.255	0	50	ABAA	
CN1CC(CO)C1	82828793	MFYXNTFIFHINFW-UHFFFAOYSA-N	101.149	-0.460	0	50	ABAA	in-vitro
N[C@@H]1[C@H]2CCOC[C@H]21	110748935	MYEVPQZYCDHYFJ-KVQBGUIXSA-N	113.160	-0.020	0	50	ABAA	
O=C(O)Cc1cccc2c1B(O)OC2	201306018	GBGBSYWSOCTLKI-UHFFFAOYSA-N	191.979	-0.469	0	50	ABAA	
C[C@@H]1NC(=O)[C@@H](C)NC1=O	39525	WWISPHBAYBECQZ-ZXZARUISSA-N	142.158	-0.991	0	50	ABAA	biogenic,in-vitro
COC(=O)C[C@@H](C(C)=O)C(=O)OC	2166856	XREKLQOUFWBSFH-LURJTMIESA-N	188.179	-0.072	0	50	ABAA	in-vitro
COC(=O)c1nc[nH]c1CO	6482598	RRNBWPNDHRAYBV-UHFFFAOYSA-N	156.141	-0.311	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCC(=O)N1C	14620165	ABAOXDQXQHQRFA-RXMQYKEDSA-N	157.169	-0.220	0	50	ABAA	in-vitro
NCc1cc[nH]c(=O)c1	20443026	ZYOSFZHXYZSRMA-UHFFFAOYSA-N	124.143	-0.166	0	50	ABAA	in-vitro
CCOC(=O)Cn1cc[nH]c(=O)c1=O	26894064	YQIWYZDBGDASKD-UHFFFAOYSA-N	198.178	-0.900	0	50	ABAA	in-vitro
C1CN[C@@H]2CNC[C@@H]2C1	38338210	KSCPLKVBWDOSAI-NKWVEPMBSA-N	126.203	-0.042	0	50	ABAA	in-vitro
O=c1c2c(c1=O)OCCCO2	43199126	UENHXZSHDQINTN-UHFFFAOYSA-N	154.121	-0.556	0	50	ABAA	
OC1(Cn2cccn2)CCNCC1	87969737	RLUBSCJFEWVJQF-UHFFFAOYSA-N	181.239	-0.002	0	50	ABAA	
COC(=O)[C@@]12CNC[C@H]1C2	100855944	KODMVBNBYCYIFV-VDTYLAMSSA-N	141.170	-0.231	0	50	ABAA	
CS(=O)(=O)N1CC[C@H]1C(=O)O	211565753	HCJBRRQJOBSBBR-BYPYZUCNSA-N	179.197	-0.895	0	50	ABAA	
N[C@H]1CCOC[C@@H]1CC(=O)O	259896129	OFIIHBDCVJEGKC-WDSKDSINSA-N	159.185	-0.175	0	50	ABAA	
O=C(O)[C@@H]1CNCC2(CCC2)O1	1772717974	NNSINUBLLVXPST-LURJTMIESA-N	171.196	-0.018	0	50	ABAA	
CCC(=O)N1C[C@H](CO)C2(COC2)C1	1875279263	KJPKRGPEOJKMGH-MRVPVSSYSA-N	199.250	-0.136	0	50	ABAA	
CNC(=O)C(=O)Nc1nccs1	2208271	PDWVIGQTPPFITL-UHFFFAOYSA-N	185.208	-0.172	0	50	ABAA	
COC[C@H](O)[C@@H](O)COC	2555243	QPXJVYUZWDGUBO-WDSKDSINSA-N	150.174	-0.999	0	50	ABAA	
Cn1nccc1CN	2559428	XNTFQMKXUFFUQO-UHFFFAOYSA-N	111.148	-0.121	0	50	ABAA	in-vitro
O=C(O)[C@H]1NC[C@H]2C[C@H]21	3884558	JBDOTWVUXVXVDR-WDCZJNDASA-N	127.143	-0.321	0	50	ABAA	
COCCNC(=N)N	20134821	XNPSFFSMEXSPKL-UHFFFAOYSA-N	117.152	-0.884	0	50	ABAA	
OC[C@@H]1CC[C@@H]2CNCCN2C1	34049689	IUKDDYAECHPPRM-RKDXNWHRSA-N	170.256	-0.338	0	50	ABAA	
O=c1[nH]nc([C@H]2CCCN2)[nH]1	42040502	IVIHAAAPBFQIIS-SCSAIBSYSA-N	154.173	-0.478	0	50	ABAA	
C[S@](=O)CCN1CCNCC1	49478761	MFYAUHMFEPQTJO-LLVKDONJSA-N	176.285	-0.730	0	50	ABAA	in-vitro
Nc1ncon1	82411898	XWESVPXIDGLPNX-UHFFFAOYSA-N	85.066	-0.348	0	50	ABAA	in-vitro
Oc1ncnn2ccnc12	95496320	QMFPURRPZZSJPF-UHFFFAOYSA-N	136.114	-0.170	0	50	ABAA	in-vitro
NCCC(=O)N1CCC[C@@H](N)C1	306890323	YRLSMDJSTRNSFC-SSDOTTSWSA-N	171.244	-0.715	0	50	ABAA	
CCn1c(C)nn(CC(=O)O)c1=O	1536221950	PWFDXPAAUFJSSA-UHFFFAOYSA-N	185.183	-0.542	0	50	ABAA	
O=C1[C@@H]2CCCN2C(=O)[C@@H]2CCCN12	161231	BKASXWPLSXFART-YUMQZZPRSA-N	194.234	-0.018	0	50	ABAA	biogenic,in-vitro
C1OCC2(CO1)COCOC2	405322	BGCSUUSPRCDKBQ-UHFFFAOYSA-N	160.169	-0.019	0	50	ABAA	
CC(C)NC(=O)CN	4206884	LKCKUYRPMPUHTD-UHFFFAOYSA-N	116.164	-0.530	0	50	ABAA	biogenic,in-vitro
CN1CCC(O)(CCN)CC1	19090876	DXBAGIYZNRUVOM-UHFFFAOYSA-N	158.245	-0.208	0	50	ABAA	in-vitro
COCC1CNC1	44559986	YUBXINNQKJTNES-UHFFFAOYSA-N	101.149	-0.148	0	50	ABAA	in-vitro
CC1=NNC(=O)[C@@H]1CN	100285960	SLRAMJQVDAKORR-SCSAIBSYSA-N	127.147	-0.933	0	50	ABAA	
NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1N	247660965	SCQSHSJVMGGQKR-ZTYPAOSTSA-N	152.197	-0.379	0	50	ABAA	
O=C1C[C@H]2CS(=O)(=O)C[C@H]2CN1	1775955910	VKWJYGKXLQEJSF-NTSWFWBYSA-N	189.236	-0.833	0	50	ABAA	
Cn1cc(S(C)(=O)=O)c(CN)n1	1857783019	JFAYKMVCGPOHFE-UHFFFAOYSA-N	189.240	-0.718	0	50	ABAA	
Cc1nonc1N	1295959	QIEJLLIYONRHBH-UHFFFAOYSA-N	99.093	-0.040	0	50	ABAA	in-vitro
OCC1=CCN2CC[C@H](O)[C@@H]12	4098661	HJSJELVDQOXCHO-JGVFFNPUSA-N	155.197	-0.646	0	50	ABAA	biogenic,in-vitro
O=CNCC1CCN(C=O)CC1	15442212	YEIFKXXQSPPYNJ-UHFFFAOYSA-N	170.212	-0.399	0	50	ABAA	
Cc1nc(CN)cc(=O)[nH]1	19093399	HCGRHCRDJSCKKN-UHFFFAOYSA-N	139.158	-0.463	0	50	ABAA	
NC1(CN2CCOCC2)CC1	74934380	IUJBLIDRTLWUBI-UHFFFAOYSA-N	156.229	-0.190	0	50	ABAA	
C#CCOCCOCC(=O)O	142347434	OFHMCWOCIIQXLU-UHFFFAOYSA-N	158.153	-0.263	0	50	ABAA	
CN(C)C[C@@H](C#N)C=O	221701987	ZOCALYOQOPXAKQ-ZCFIWIBFSA-N	126.159	-0.113	0	50	ABAA	
C[C@@H](O)CN(CCO)C[C@@H](C)O	393564	HHKUQCFQGCCLGA-HTQZYQBOSA-N	177.244	-0.958	0	50	ABAA	
C[C@@H](C(=O)O)[C@H](N)C(=O)O	1677331	LXRUAYBIUSUULX-GBXIJSLDSA-N	147.130	-0.881	0	50	ABAA	endogenous,in-vitro
CN1CCC(O)(CN)CC1	6677816	JUHFGHWNBYGKCW-UHFFFAOYSA-N	144.218	-0.598	0	50	ABAA	in-vitro
NN1CCCC1=O	13550143	LSROBYZLBGODRN-UHFFFAOYSA-N	100.121	-0.518	0	50	ABAA	in-vitro
CC(=O)N1CCN(CCO)CC1	20356070	MRGOMLFEVPNISR-UHFFFAOYSA-N	172.228	-0.857	0	50	ABAA	in-vitro
O=C1N[C@H](CO)CO1	33992078	MEXGFDVEUOGVFI-GSVOUGTGSA-N	117.104	-0.913	0	50	ABAA	in-vitro
COC(=O)[C@]12C[C@H]1COC2=O	71773959	GLYZNWSIEZCYDE-FFWSUHOLSA-N	156.137	-0.278	0	50	ABAA	
N[C@H]1C[C@@H](N)C[C@@H](N)C1	250532675	UYAUGHKQCCCFDK-FPFOFBBKSA-N	129.207	-0.848	0	50	ABAA	
CCOC(OCC)[C@@H](N)C(=O)O	2042206	SMOZTBWWVOUSOG-YFKPBYRVSA-N	177.200	-0.203	0	50	ABAA	
CCNc1nc(N)nc(=O)[nH]1	13542454	XRVCXZWINJOORX-UHFFFAOYSA-N	155.161	-0.821	0	50	ABAA	in-vitro
O=C1CCNC[C@H]1F	31176432	GYCGAPQMEYPDIJ-SCSAIBSYSA-N	117.123	-0.113	0	50	ABAA	in-vitro
C[C@H](O)CON	36436737	NDJYVTLJWDGQGL-VKHMYHEASA-N	91.110	-0.743	0	50	ABAA	in-vitro
C[C@]1(O)CNCCOC1	219154373	LQIHMRZYVBLDLB-LURJTMIESA-N	131.175	-0.643	0	50	ABAA	
CN1CC[C@H]2OCCN[C@H]2C1	250662146	YYCQWPUGLXCXGU-JGVFFNPUSA-N	156.229	-0.321	0	50	ABAA	in-vitro
OC[C@H]1CNCC12CCOCC2	1535642237	BIISFEDNPFAAKS-MRVPVSSYSA-N	171.240	-0.005	0	50	ABAA	
CC(C)[C@@H]1NC(=O)CNC1=O	162725	IULFBTHVPRNQCG-LURJTMIESA-N	156.185	-0.743	0	50	ABAA	in-vitro
COCCOCCOCCO	1632619	JLGLQAWTXXGVEM-UHFFFAOYSA-N	164.201	-0.342	0	50	ABAA	in-vitro
C[C@]12CS(=O)(=O)C[C@H]1O2	5105553	YXKGOIYIAHKTKS-UHNVWZDZSA-N	148.183	-0.428	0	50	ABAA	
Nc1ccc(-n2cnnn2)cc1N	8418172	GVEGLPUNQUIOEO-UHFFFAOYSA-N	176.183	-0.173	0	50	ABAA	in-vitro
OCCNC1CC1	19402542	GOYFAIZCVVGXNK-UHFFFAOYSA-N	101.149	-0.269	0	50	ABAA	in-vitro
O=C(O)CN1CCC(=O)C1	22015613	IJCHFUFLWTYEBM-UHFFFAOYSA-N	143.142	-0.654	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNC[C@H](OC)C1	83963586	BPBNOXOFPXLREH-NKWVEPMBSA-N	173.212	-0.216	0	50	ABAA	
O[C@@H]1CC[C@@H]2CNC[C@H]21	112992550	ZOBDURRZNGBULZ-FSDSQADBSA-N	127.187	-0.023	0	50	ABAA	in-vitro
NC(=O)C12C3C4C1C1C2C3C41C(=O)O	169460848	PUMKYUWWHVLNNS-UHFFFAOYSA-N	191.186	-0.706	0	50	ABAA	
Cc1nnc(S)n1-n1cnnc1	252494278	NQOUKDGRBQJFLD-UHFFFAOYSA-N	182.212	-0.222	0	50	ABAA	
COC[C@@H](N)[C@]1(O)CCOC1	958527680	DMHTWWHAODYEQD-RQJHMYQMSA-N	161.201	-0.889	0	50	ABAA	
Cc1nnc(N)o1	2510357	XPXWYVCQCNFIIJ-UHFFFAOYSA-N	99.093	-0.040	0	50	ABAA	in-vitro
COC(=O)[C@H](C)NC(=O)[C@H](C)N	2560923	LNLRCQQTGATDQI-WHFBIAKZSA-N	174.200	-0.989	0	50	ABAA	
CN1C[C@@H](C(=O)O)CC1=O	3643329	YHDZDIPQCVCIJS-BYPYZUCNSA-N	143.142	-0.451	0	50	ABAA	in-vitro
CC(C)NCC(N)=O	3887688	BKDSFWIFBDVZHY-UHFFFAOYSA-N	116.164	-0.530	0	50	ABAA	in-vitro
CCOC(=O)c1[nH]c(=O)[nH]c1C=O	9193504	YGHAVQHYGSCQPL-UHFFFAOYSA-N	184.151	-0.308	0	50	ABAA	in-vitro
COC(=O)c1cc(CO)nc(CO)c1	60034478	PGWLYZSVSSOHMO-UHFFFAOYSA-N	197.190	-0.147	0	50	ABAA	in-vitro
OC[C@H]1CCc2nncn2C1	162623012	BKJNIVRIXZEFNI-LURJTMIESA-N	153.185	-0.167	0	50	ABAA	
O=C1C[C@@H]2CN[C@H](C(=O)O)[C@H]2C1	238662602	GYVMVZUBLHDJPJ-PIYBLCFFSA-N	169.180	-0.362	0	50	ABAA	
O[C@H]1C[C@H]2NCC[C@@H]12	307670837	VQIILGJJJQKLPC-PBXRRBTRSA-N	113.160	-0.271	0	50	ABAA	
O=S1(=O)C=CC1	1674465	SYHFISYHXDUGDV-UHFFFAOYSA-N	104.130	-0.072	0	50	ABAA	
OCCC1(CCO)OCCO1	32137497	OQISMXPUYQRVLR-UHFFFAOYSA-N	162.185	-0.506	0	50	ABAA	in-vitro
N[C@H]1COCC[C@H]1C(=O)O	44137487	XUEHMQSNKIZXQK-UHNVWZDZSA-N	145.158	-0.565	0	50	ABAA	in-vitro
O=C(O)[C@@H]1NCCc2nc[nH]c21	45793030	BELXZXRNDYMDFT-ZCFIWIBFSA-N	167.168	-0.319	0	50	ABAA	
C[C@H](CNC(=N)O)C(=O)O	94437771	PHENTZNALBMCQD-GSVOUGTGSA-N	146.146	-0.211	0	50	ABAA	endogenous,in-man
O=C1NCC[C@H]1CCN1CCOCC1	133869030	ADPCHVWVQYYJQM-VIFPVBQESA-N	198.266	-0.155	0	50	ABAA	
Cc1nc([C@@H](N)C2(O)CNC2)cn1C	958528637	XXLHKTSUKRRMRM-MRVPVSSYSA-N	196.254	-0.937	0	50	ABAA	
CC(C)(C)OC(=O)NC[C@@H](O)CO	4977651	OWAMQHJPVUGZSB-ZCFIWIBFSA-N	191.227	-0.136	0	50	ABAA	in-vitro
Cc1nc(C2CNC2)cc(=O)[nH]1	19686138	UQWBUHRZFPLXGM-UHFFFAOYSA-N	165.196	-0.235	0	50	ABAA	
COC(=O)[C@@H]1CCc2nc(N)nn2C1	257851834	PAUMHMUNCLTBDI-RXMQYKEDSA-N	196.210	-0.404	0	50	ABAA	
OC[C@H]1CCc2nnnn2CC1	307359277	CYLRMVXIQZFBIV-LURJTMIESA-N	168.200	-0.382	0	50	ABAA	
Cc1[nH]nc(C(N)=O)c1N	399494	DJMPBOHREJSJTB-UHFFFAOYSA-N	140.146	-0.601	0	50	ABAA	in-vitro
O=C1COC(=O)C1	5187742	JCGNDDUYTRNOFT-UHFFFAOYSA-N	100.073	-0.498	0	50	ABAA	in-vitro
CN1CCOCC1	19230118	SJRJJKPEHAURKC-UHFFFAOYSA-N	101.149	-0.052	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC[C@@H](N)C1	19874264	POTVOTFGDLUIQC-ZCFIWIBFSA-N	178.257	-0.631	0	50	ABAA	in-vitro
CCS(=O)(=O)CCCO	32005712	JEQIUOSLBOSOPN-UHFFFAOYSA-N	152.215	-0.197	0	50	ABAA	
C[C@H]1CN(C)CCN1	39409370	FMMUNDXXVADKHS-LURJTMIESA-N	114.192	-0.090	0	50	ABAA	in-vitro
O=C(O)Cc1c(O)ncnc1O	146105400	PFKVTVXWMUQRQN-UHFFFAOYSA-N	170.124	-0.485	0	50	ABAA	
Cc1noc([C@H]2CNCCN2C)n1	201917365	QCKHOKPTNJHFEH-SSDOTTSWSA-N	182.227	-0.046	0	50	ABAA	
C[C@H]1CCNC(=O)[C@H]1CN	217545027	JLTBFWJFUPCCMJ-WDSKDSINSA-N	142.202	-0.283	0	50	ABAA	
CS(=O)(=O)C1CC2(CNC2)C1	1772801633	SDWZYMHFYOGPQX-UHFFFAOYSA-N	175.253	-0.217	0	50	ABAA	
CC1(C)NC(=O)NC1=O	391024	YIROYDNZEPTFOL-UHFFFAOYSA-N	128.131	-0.396	0	50	ABAA	
N[C@@H](Cc1c[nH]cn1)C(=O)O	6661227	HNDVDQJCIGZPNO-YFKPBYRVSA-N	155.157	-0.636	0	50	ABAA	aggregator,endogenous,fda
COC1(OC)CCOCC1=O	36475538	VSYYQDBTLGSLRK-UHFFFAOYSA-N	160.169	-0.035	0	50	ABAA	in-vitro
NC[C@H]1CCNC(=O)C1	77031585	BSSUPYKXVPAKLX-YFKPBYRVSA-N	128.175	-0.529	0	50	ABAA	in-vitro
O=C(O)c1cc2n(n1)C[C@H](O)CO2	1875376095	ZMHWSEBRJCEKOO-BYPYZUCNSA-N	184.151	-0.665	0	50	ABAA	
CCOC(=O)CN(C)C(=N)N	35635604	UFUWQSYRGLMLKP-UHFFFAOYSA-N	159.189	-0.625	0	50	ABAA	
CN1CCOS1(=O)=O	72267079	OCZXFIROFFBMQI-UHFFFAOYSA-N	137.160	-0.807	0	50	ABAA	in-vitro
CNC(=O)C[C@@H]1SCCNC1=O	95117689	KCSUOOPBDLROMU-YFKPBYRVSA-N	188.252	-0.646	0	50	ABAA	
CNC1(CO)CC1	113795864	HKFABBUJPSDLPI-UHFFFAOYSA-N	101.149	-0.269	0	50	ABAA	
O=C(O)[C@H]1CCN2CCOC[C@H]12	250835442	KRIGRMPEZXRRPX-NKWVEPMBSA-N	171.196	-0.208	0	50	ABAA	
Cn1ncnc1C1(O)CCNCC1	306688525	JLNGHOSDXPAGAH-UHFFFAOYSA-N	182.227	-0.614	0	50	ABAA	
CC(=O)Nc1nonc1C(=O)O	1072664	SFFOZUNRRFANMP-UHFFFAOYSA-N	171.112	-0.274	0	50	ABAA	in-vitro
OCCc1cnc[nH]1	4533393	HEEACTTWORLLPM-UHFFFAOYSA-N	112.132	-0.056	0	50	ABAA	in-vitro
C[C@@H](CN)N1CCOCC1	19735757	PKTHUBCDDJVKKA-ZETCQYMHSA-N	144.218	-0.334	0	50	ABAA	in-vitro
C[C@@H]1CCN(C[C@H](O)CO)C1	133736586	NEXLUSYEEUHEHJ-SFYZADRCSA-N	159.229	-0.319	0	50	ABAA	
Cc1nn(CC(=O)O)cc1N	223249049	VYGDYOPXQZSPLF-UHFFFAOYSA-N	155.157	-0.142	0	50	ABAA	
COC(=O)C(C)(C)[N@]1C[C@@H]1C(N)=O	1857524875	KDUDNOIYTNFAET-GPXNAGAYSA-N	186.211	-0.893	0	50	ABAA	
C[C@]1(CO)COC(=O)N1	398883	JKUDHKGYEHJGQR-YFKPBYRVSA-N	131.131	-0.523	0	50	ABAA	in-vitro
OCC[n+]1ccccc1	1646569	KGWNHXCBHOVEOM-UHFFFAOYSA-N	124.163	-0.034	0	50	ABAA	
CN1CCNC1=O	2570113	JTPZTKBRUCILQD-UHFFFAOYSA-N	100.121	-0.359	0	50	ABAA	in-vitro
COC(=O)[C@H](O)OC	2584561	OVJJVYHDJVQFSF-GSVOUGTGSA-N	120.104	-0.876	0	50	ABAA	
CC(C)CNC(=O)CN1CCNCC1	19976553	KZOJMUSNCXUPRF-UHFFFAOYSA-N	199.298	-0.336	0	50	ABAA	in-vitro
O=C1CNCCCN1	20216293	DRRVROVYLJHJIV-UHFFFAOYSA-N	114.148	-0.904	0	50	ABAA	in-vitro
NCCC1(O)COC1	107395541	PQIKHRFVWQGSGF-UHFFFAOYSA-N	117.148	-0.904	0	50	ABAA	
CC1(C)CNCC[C@@]12NC(=O)NC2=O	300860875	PCOHJPXAIKNOPY-VIFPVBQESA-N	197.238	-0.416	0	50	ABAA	
CC(=O)N[C@@H](CCC(=O)O)C(=O)O	1532704	RFMMMVDNIPUKGG-YFKPBYRVSA-N	189.167	-0.560	0	50	ABAA	endogenous,in-man
CCN(CCO)C(C)=O	11638225	CBDNNCJLOPUXRE-UHFFFAOYSA-N	131.175	-0.153	0	50	ABAA	
CN1C(=O)CC[C@@H]1C(=O)O	39650537	SHLYZEAOVWVTSW-SCSAIBSYSA-N	143.142	-0.308	0	50	ABAA	in-vitro
CCS(=O)(=O)C1CNC1	88189847	ALDSPYQVTRTULI-UHFFFAOYSA-N	149.215	-0.607	0	50	ABAA	
C[n+]1ccccc1NN	197960959	AGQSTVBBSLABBN-UHFFFAOYSA-O	124.167	-0.203	0	50	ABAA	
C[C@H]1SCC(=O)NC1=O	536949378	IJWWBNUPPWIYGQ-GSVOUGTGSA-N	145.183	-0.236	0	50	ABAA	
CN1CCOC[C@@H]1c1n[nH]c(CN)n1	606272165	BAYVQAMWESYJHW-ZCFIWIBFSA-N	197.242	-0.734	0	50	ABAA	
CC(C)[C@@H](N)CO	392016	NWYYWIJOWOLJNR-YFKPBYRVSA-N	103.165	-0.038	0	50	ABAA	biogenic,in-vitro
CC(=O)NCCCC(=O)O	1529559	UZTFMUBKZQVKLK-UHFFFAOYSA-N	145.158	-0.013	0	50	ABAA	endogenous,in-man
COCC(N)=O	1592381	MTEZLAATISORQK-UHFFFAOYSA-N	89.094	-0.882	0	50	ABAA	
C[C@@H]1CNC(=S)N1	5763779	NGZJXCFNBVJLQN-GSVOUGTGSA-N	116.189	-0.147	0	50	ABAA	in-vitro
NC(=O)c1cnccc1N	13547475	OFDXXPVRNNRMHI-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
CN(CCO)C1CCNCC1	19091077	JLIYHWHUFAHROT-UHFFFAOYSA-N	158.245	-0.338	0	50	ABAA	in-vitro
O=C1CCNC[C@@H]1F	31176434	GYCGAPQMEYPDIJ-BYPYZUCNSA-N	117.123	-0.113	0	50	ABAA	in-vitro
COC(=O)[C@H]1COCCC1=O	34342763	SOWMVLQIMWETEK-YFKPBYRVSA-N	158.153	-0.235	0	50	ABAA	in-vitro
CN(C)C[C@H](C#N)C=O	221701935	ZOCALYOQOPXAKQ-LURJTMIESA-N	126.159	-0.113	0	50	ABAA	
C=CC(=O)N[C@@H]1CC(=O)N(CC)C1	307186530	MDZBZHINYUKIQT-SSDOTTSWSA-N	182.223	-0.091	0	50	ABAA	
OCCN(CCO)[C@H]1CCSC1	227165	JGRUAIOTVLKHQX-QMMMGPOBSA-N	191.296	-0.222	0	50	ABAA	
Cc1nc(C)n(CC(=O)O)n1	2559699	HUUAJCXSNXEPAE-UHFFFAOYSA-N	155.157	-0.020	0	50	ABAA	in-vitro
O=C1N[C@H](C(=O)O)CS1	3787577	BMLMGCPTLHPWPY-REOHCLBHSA-N	147.155	-0.104	0	50	ABAA	investigational
OC[C@H](O)C(F)(F)F	14611451	QMASYWGIMXQPEJ-REOHCLBHSA-N	130.065	-0.098	0	50	ABAA	in-vitro
Nc1nc(O)cc(=O)[nH]1	17780109	AUFJTVGCSJNQIF-UHFFFAOYSA-N	127.103	-0.942	0	50	ABAA	in-vitro
O=C1C[C@@]2(CCCNC2)CN1	71790719	BBJZOKHHRARXIG-MRVPVSSYSA-N	154.213	-0.124	0	50	ABAA	in-vitro
COc1cn(C)c(CO)cc1=O	104766388	HUSRFMARJNTFIZ-UHFFFAOYSA-N	169.180	-0.114	0	50	ABAA	
O=C1NCC[C@@H]2CCCN[C@@H]12	242437312	BYGHYWQSVZRMPD-NKWVEPMBSA-N	154.213	-0.126	0	50	ABAA	
Cn1cc(C(=O)NCC(F)F)nn1	307135312	QNHUZLWYYPMRTP-UHFFFAOYSA-N	190.153	-0.190	0	50	ABAA	
C[C@H](O)[C@@H](C)[C@H](N)C(=O)O	5759723	OSCCDBFHNMXNME-WISUUJSJSA-N	147.174	-0.585	0	50	ABAA	endogenous,in-man
COC(=O)[C@H]1CC(=O)N(C)C1	5967065	JFZRRXGXEHUJCI-YFKPBYRVSA-N	157.169	-0.362	0	50	ABAA	in-vitro
COCCN1C[C@@H](CO)CC1=O	11893197	KYIDEFFZCCGIET-ZETCQYMHSA-N	173.212	-0.526	0	50	ABAA	in-vitro
CC(C)(ON)C(=O)O	21992471	LYSXGALUCNQSQO-UHFFFAOYSA-N	119.120	-0.260	0	50	ABAA	in-vitro
O=C(O)[C@H]1CCCN(CCO)C1	35084033	JJKYOTBAUFASAX-ZETCQYMHSA-N	173.212	-0.225	0	50	ABAA	in-vitro
NC[C@@H]1CNC(=O)O1	38995456	HUHZAMBLEKHDBP-GSVOUGTGSA-N	116.120	-0.947	0	50	ABAA	in-vitro
N[C@H]1CC[C@H](N)C1	39118066	ZQWRZCZEOLZBQF-WHFBIAKZSA-N	100.165	-0.175	0	50	ABAA	
OC[C@@H](O)CN1CCSCC1	133701281	SYJWYBSRQACTQW-ZETCQYMHSA-N	177.269	-0.612	0	50	ABAA	
COC(=O)C1=CC(=O)NCCC1	146839197	STUSTCSHPCPDSJ-UHFFFAOYSA-N	169.180	-0.004	0	50	ABAA	
CCOC1(CC(=O)O)CNC1	225689461	JRVYRYVMXLQYBI-UHFFFAOYSA-N	159.185	-0.160	0	50	ABAA	
O[C@@H]1[C@H]2C[C@@H]3CN[C@H]1[C@H]3C2	238856671	WUBFQEYKZRPUHJ-GWVFRZDISA-N	139.198	-0.025	0	50	ABAA	in-vitro
C[C@@]1(CO)C[C@@H](O)CN1	521399307	DGVZHQWAYUDJNR-RITPCOANSA-N	131.175	-0.908	0	50	ABAA	
COC(=O)C(C)(C)[N@@]1C[C@H]1C(N)=O	1857524876	KDUDNOIYTNFAET-RRAGMBSWSA-N	186.211	-0.893	0	50	ABAA	
Cc1nc(=O)[nH]cc1C(=O)O	1040517	CUECEAQETPETQR-UHFFFAOYSA-N	154.125	-0.223	0	50	ABAA	in-vitro
C[C@H](N)[C@@H](C)O	1759050	FERWBXLFSBWTDE-IUYQGCFVSA-N	89.138	-0.286	0	50	ABAA	
O=C1C[C@@H]2[C@@H](CO)[C@@H](O)C[C@H]2O1	4529628	VYTZWRCSPHQSFX-MVIOUDGNSA-N	172.180	-0.709	0	50	ABAA	in-vitro
CCN1CCN([C@@H](C)CN)CC1	19794311	CMCWUFRQQNSYGL-VIFPVBQESA-N	171.288	-0.029	0	50	ABAA	in-vitro
FC1(F)CNCCNC1	38523125	QETGEMJXBQDLPF-UHFFFAOYSA-N	136.145	-0.186	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C[C@H](O)CCN1	53277609	XYDFSCGFCFYWNY-RITPCOANSA-N	159.185	-0.728	0	50	ABAA	in-vitro
O[C@@H]1[C@@H]2C[C@H]3[C@@H]4C[C@@H]([C@H](N2)[C@@H]4O)[C@H]13	238855670	SMBLQMUYHKLTGT-JWNOJTOJSA-N	181.235	-0.666	0	50	ABAA	in-vitro
COc1cc(S(C)(=O)=O)ncn1	307561772	TZMGYJUEMIXLKD-UHFFFAOYSA-N	188.208	-0.111	0	50	ABAA	
COC1=NCCS(=O)(=O)CC1	536947999	YEZRLTXFNFURLT-UHFFFAOYSA-N	177.225	-0.150	0	50	ABAA	
Cc1nc[nH]c1C[C@H](O)C(=O)O	1535839940	ZSBOFVOCWVDIAK-LURJTMIESA-N	170.168	-0.294	0	50	ABAA	
O=S1(=O)CCC[C@@H]1CCO	1857782944	FAQAIVBTGNCEAW-ZCFIWIBFSA-N	164.226	-0.054	0	50	ABAA	
CN(C)[C@@H](Cc1cnc[nH]1)C(=O)O	5887755	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	183.211	-0.033	0	50	ABAA	in-vitro
Nc1c(O)nc[nH]c1=O	16981804	YKHPWCZPESTMRF-UHFFFAOYSA-N	127.103	-0.942	0	50	ABAA	in-vitro
O=c1cc(O)nc[nH]1	18165139	DUFGYCAXVIUXIP-UHFFFAOYSA-N	112.088	-0.525	0	50	ABAA	in-vitro
COC(=O)c1cc(N)n(C)n1	39601655	WUIXVASZWOGVEU-UHFFFAOYSA-N	155.157	-0.211	0	50	ABAA	in-vitro
O=[N+]([O-])Nc1nc[nH]n1	18082053	JKMRKVRTECEDPV-UHFFFAOYSA-N	129.079	-0.592	0	50	ABAA	
OCCN1CCOCC1	19230121	KKFDCBRMNNSAAW-UHFFFAOYSA-N	131.175	-0.689	0	50	ABAA	world
CC[C@@](O)(CN)CCCO	42384217	MHIVVBANGQHOKC-ZETCQYMHSA-N	147.218	-0.141	0	50	ABAA	in-vitro
C1OCC1NC1COC1	87195231	FVMLCWCGBGGOLK-UHFFFAOYSA-N	129.159	-0.626	0	50	ABAA	in-vitro
CN1CCN(C(=N)N)CC1	2236368	JJAQEBBJCVBCKC-UHFFFAOYSA-N	142.206	-0.873	0	50	ABAA	in-vitro
N[C@H]1C=C[C@@H](C(=O)O)C1	2558241	VTCHZFWYUPZZKL-UHNVWZDZSA-N	127.143	-0.026	0	50	ABAA	in-vitro
CC(=O)CN	4658570	BCDGQXUMWHRQCB-UHFFFAOYSA-N	73.095	-0.466	0	50	ABAA	endogenous,in-man
CN1C[C@@H](c2n[nH]c(N)n2)CC1=O	72323971	DOXBGYKSORFFFI-BYPYZUCNSA-N	181.199	-0.667	0	50	ABAA	
O=C(NCn1cncn1)C1CC1	263619725	HGKWNBGYJCOCEL-UHFFFAOYSA-N	166.184	-0.238	0	50	ABAA	
OC[C@@H](O)[C@H]1CCCCN1	1562150	XRAQFAXRTAWZCA-RNFRBKRXSA-N	145.202	-0.518	0	50	ABAA	
O=C1NC(=O)[C@@]2(CCSC2)N1	3434819	MDNCSTBDLRSGIJ-LURJTMIESA-N	172.209	-0.299	0	50	ABAA	in-vitro
O=c1ncc(O)c[nH]1	5116975	QIPKQEKUQASMNI-UHFFFAOYSA-N	112.088	-0.525	0	50	ABAA	
NCc1nnc2n1CCC2	9256639	URJJLLGHIBAONS-UHFFFAOYSA-N	138.174	-0.317	0	50	ABAA	in-vitro
O=C1NCCN[C@@H]1c1ccccn1	20441581	ADYXBLPHBPSVKO-MRVPVSSYSA-N	177.207	-0.158	0	50	ABAA	
CN[C@H]1COC(=O)C1	38339205	XWYSLGXNXZYUGI-SCSAIBSYSA-N	115.132	-0.479	0	50	ABAA	
CCn1cc([C@@H]2COCCN2)nn1	214304184	PJEOXMUJDNXTDR-QMMMGPOBSA-N	182.227	-0.041	0	50	ABAA	
CN1[C@H]2CC[C@H]1CC(=O)NC2	242750517	ZPLMTUXXQQUKDH-BQBZGAKWSA-N	154.213	-0.031	0	50	ABAA	
COC(=O)[C@@]1(CN)C[C@@]12CCOC2	261001599	SUGCGZIAVKKJIF-BDAKNGLRSA-N	185.223	-0.085	0	50	ABAA	
CC1(C)NC(=O)NC[C@@H]1O	1857783399	LPERGLUHHTWJJC-BYPYZUCNSA-N	144.174	-0.561	0	50	ABAA	
Cn1cc2c(n1)C[C@@H](C(=O)O)NC2=O	1857783470	SDCHZRUHNSRAMK-LURJTMIESA-N	195.178	-0.841	0	50	ABAA	
CCn1ncc(C(=O)NC)c1N	29865938	BLZNWFKLYACPNF-UHFFFAOYSA-N	168.200	-0.155	0	50	ABAA	in-vitro
COC(=O)[C@]12CCO[C@H]1CNC2	215524268	AXQXLXSIFGUDBL-XPUUQOCRSA-N	171.196	-0.462	0	50	ABAA	
O=C1NC[C@@H]2CCO[C@H]12	238663148	VJKXIXOYJUBUMN-WHFBIAKZSA-N	127.143	-0.479	0	50	ABAA	
NC1CC2(CNC(=O)C2)C1	606301325	FFUAHMGHJOMGLT-UHFFFAOYSA-N	140.186	-0.386	0	50	ABAA	
N[C@@H]1CC12CC(O)C2	669371514	BWKHTRYJANAUCO-INWUZDNDSA-N	113.160	-0.142	0	50	ABAA	
N#CN=S1(=O)CCNCC1	712164448	BZGIJDMAEYRQQK-UHFFFAOYSA-N	159.214	-0.461	0	50	ABAA	
NCCCOCCOCCO	1847856	DCZMLYRQHBZWLZ-UHFFFAOYSA-N	163.217	-0.639	0	50	ABAA	
CO[C@H]1C[C@H](C(=O)O)N(C)C1	14507968	LCRFCICIBIZKQT-NTSWFWBYSA-N	159.185	-0.210	0	50	ABAA	
Cc1nn(C)c(=O)cc1O	35287401	KYKZWYYOWMTZNJ-UHFFFAOYSA-N	140.142	-0.206	0	50	ABAA	in-vitro
CN(C)[C@@H]1CN[C@H](C(=O)O)C1	96904838	TYSMGLNAVKBLPB-WDSKDSINSA-N	158.201	-0.637	0	50	ABAA	in-vitro
NC12CC(CO)(C1)C2	238609755	UHSSZVLSEAEFTI-UHFFFAOYSA-N	113.160	-0.140	0	50	ABAA	
CCOC(=O)[C@]1(C)NC(=O)NC1=O	2518833	GWFSZBDZZNQAHY-SSDOTTSWSA-N	186.167	-0.852	0	50	ABAA	
N[C@H](C(=O)O)[C@@H]1CCNC1	26896520	AFCSEXJCAXIMJK-UHNVWZDZSA-N	144.174	-0.992	0	50	ABAA	in-vitro
CC1=NC(=O)C2(CCNCC2)N1	54956960	LIHYKPPYVODWRY-UHFFFAOYSA-N	167.212	-0.343	0	50	ABAA	
C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)NC(=O)[C@@H]12	135761952	YZJOSRRYPNJSTL-HOCYRETQSA-N	179.175	-0.398	0	50	ABAA	
C[C@@H](O)Cn1cnc2c(N)ncnc21	2046906	MJZYTEBKXLVLMY-RXMQYKEDSA-N	193.210	-0.211	0	50	ABAA	in-vivo
CCC(=O)N1CCNCC1	2540620	YEQAMPOYHLICPF-UHFFFAOYSA-N	142.202	-0.172	0	50	ABAA	in-vitro
COC(=O)CCCNC(=N)N	3200631	ITPJUJKUKRFQHQ-UHFFFAOYSA-N	159.189	-0.577	0	50	ABAA	
CN1CCC(=O)[C@@H](CCO)C1	19088815	HJYNMCPPXMFGLQ-ZETCQYMHSA-N	157.213	-0.110	0	50	ABAA	in-vitro
NCC1(O)CCC1	19669805	QMRGVILFWQUZKR-UHFFFAOYSA-N	101.149	-0.140	0	50	ABAA	in-vitro
O[C@@H]1COC2(CCNCC2)C1	39059883	JQNSUWHWLBLHQL-ZETCQYMHSA-N	157.213	-0.110	0	50	ABAA	in-vitro
CN1[C@H]2C[C@H](O)C[C@@H]1[C@H]1O[C@@H]21	100009342	FIMXSEMBHGTNKT-RZVDLVGDSA-N	155.197	-0.409	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CNCC12COC2	238265826	QCQPYEGWJXOVLA-SSDOTTSWSA-N	185.223	-0.215	0	50	ABAA	
Cc1nc(-c2c[nH]c(=O)[nH]c2=O)no1	238531691	DOPZJDIHXCCCEM-UHFFFAOYSA-N	194.150	-0.578	0	50	ABAA	
CCS(=O)(=O)N1CCC(=O)C1	307643301	ONCJPDVTIMCMGT-UHFFFAOYSA-N	177.225	-0.389	0	50	ABAA	
CC(C)OC[C@H](N)C1(O)CNC1	958527561	CUJPDHQHRWYUGC-ZETCQYMHSA-N	174.244	-0.927	0	50	ABAA	
NC(=O)[C@@H]1NCc2n[nH]cc21	1535640396	CKLWSXJFKSQZSM-RXMQYKEDSA-N	152.157	-0.961	0	50	ABAA	
Cn1ncc(S(C)(=O)=O)c1CN	1857780796	PQMWDQWXQNGSIH-UHFFFAOYSA-N	189.240	-0.718	0	50	ABAA	
CCC[C@@H](NC(=O)CN)C(=O)O	1707739	JXIQKLAZYWZTRA-RXMQYKEDSA-N	174.200	-0.685	0	50	ABAA	biogenic,in-vitro
O=C1O[C@@H]2[C@H]3C[C@@H]4[C@H](C(=O)O[C@@H]42)[C@@H]13	4694698	VJZJOLDRMXASMW-IFGBLCKLSA-N	180.159	-0.281	0	50	ABAA	
Nc1nnc(N)s1	17002872	DXVLLEIKCNQUQH-UHFFFAOYSA-N	116.149	-0.298	0	50	ABAA	in-vitro
COCCN1C[C@@H](CN)CC1=O	19088177	BZVCHJSYUWBMBO-SSDOTTSWSA-N	172.228	-0.560	0	50	ABAA	in-vitro
CCNC[C@@H](C)O	32005322	UCYJVNBJCIZMTJ-RXMQYKEDSA-N	103.165	-0.023	0	50	ABAA	in-vitro
CN1CC[C@H]2CNC[C@H]21	42684226	PFZIWBWEHFZIMT-NKWVEPMBSA-N	126.203	-0.090	0	50	ABAA	in-vitro
C1COCC2(COC2)N1	82411173	JVRAGOCQIKGTJF-UHFFFAOYSA-N	129.159	-0.625	0	50	ABAA	in-vitro
C1CN[C@@H]2CC[C@H]2N1	166797048	YHUBPQNUZGPHRQ-PHDIDXHHSA-N	112.176	-0.290	0	50	ABAA	
NS(=O)(=O)c1ncc(Cl)cn1	168090036	TZHICOZZSDYQDD-UHFFFAOYSA-N	193.615	-0.223	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1NN=C(N)S1	238796618	QOOISGUUIQUJBX-GSVOUGTGSA-N	175.213	-0.558	0	50	ABAA	
CC1(C)NC(=O)O[C@H]1CN	1537963333	NFLLGMDAPXLFLY-BYPYZUCNSA-N	144.174	-0.168	0	50	ABAA	
O=C(O)c1c(O)nnc2c1COCC2	1775954730	CYZQSEJPBNMHKG-UHFFFAOYSA-N	196.162	-0.047	0	50	ABAA	
O=C(O)[C@@H]1C[C@H]1C(=O)O	390964	RLWFMZKPPHHHCB-PWNYCUMCSA-N	130.099	-0.208	0	50	ABAA	in-vitro
O=C(O)COc1ccc2nncn2n1	4384389	KCCUGNPBQXGXGB-UHFFFAOYSA-N	194.150	-0.412	0	50	ABAA	in-vitro
CNC(=O)c1nonc1N	6679794	NIKIVUSRYOJGHV-UHFFFAOYSA-N	142.118	-0.989	0	50	ABAA	in-vitro
CNC1OCCO1	12953391	VHMAJOQMWXRUNK-UHFFFAOYSA-N	103.121	-0.464	0	50	ABAA	
N[C@@H]1CCC(=O)NC1	35571206	APDCFRUAEFSNPV-SCSAIBSYSA-N	114.148	-0.776	0	50	ABAA	biogenic,in-vitro
Cn1cnc(CO)n1	38582180	WEDYTSQNYJKOPC-UHFFFAOYSA-N	113.120	-0.693	0	50	ABAA	in-vitro
O=C1C[C@]2(CCCNC2)CN1	71790720	BBJZOKHHRARXIG-QMMMGPOBSA-N	154.213	-0.124	0	50	ABAA	in-vitro
CO[C@H]1CCOC[C@H]1N	82411053	CAPZKZHBGFNBHL-RITPCOANSA-N	131.175	-0.251	0	50	ABAA	
COC(=O)[C@@H]1CNCCOC1	219331005	NABSICLZLAXRSZ-ZCFIWIBFSA-N	159.185	-0.605	0	50	ABAA	
CN1C[C@@]2(CCNC2=O)CC1=O	601014790	KBNXKXRHCGNHEF-MRVPVSSYSA-N	168.196	-0.645	0	50	ABAA	
Cn1c(N)c(N=O)c(O)nc1=O	4284506	AHOWVSJPUQTRNN-UHFFFAOYSA-N	170.128	-0.534	0	50	ABAA	in-vitro
CN1CCO[C@H](C(=O)O)C1	19686076	LJIYTRWQOOXPCZ-YFKPBYRVSA-N	145.158	-0.598	0	50	ABAA	
CCOC(=O)[C@@H]1CC=NN1	82049870	UVWBRBQHQMCEGW-YFKPBYRVSA-N	142.158	-0.103	0	50	ABAA	
CC[C@@H](N)[C@@]1(O)CCOC1	958527796	DRYXAMDKBAMSAT-RNFRBKRXSA-N	145.202	-0.125	0	50	ABAA	
CN1CC[C@@](O)([C@H](N)C2CC2)C1	958528363	NVKPRJQLOJYFSM-BDAKNGLRSA-N	170.256	-0.210	0	50	ABAA	
CNC(=O)[C@@H](c1cncn1C)N(C)C	1256486636	RJLTZQBVHGMVIX-MRVPVSSYSA-N	196.254	-0.231	0	50	ABAA	
CC(C)[C@H](N)C(=O)NCC(=O)O	1605643	IOUPEELXVYPCPG-LURJTMIESA-N	174.200	-0.830	0	50	ABAA	endogenous,in-man
N[C@H](C[C@@H](F)C(=O)O)C(=O)O	2169445	JPSHPWJJSVEEAX-PWNYCUMCSA-N	165.120	-0.789	0	50	ABAA	in-vitro
CC[C@@H](C[C@H](N)C(=O)O)C(=O)O	3200678	JPMICTZIAZZHCD-WHFBIAKZSA-N	175.184	-0.101	0	50	ABAA	
NCCSC[C@H](N)C(=O)O	5828978	GHSJKUNUIHUPDF-BYPYZUCNSA-N	164.230	-0.910	0	50	ABAA	endogenous,in-man
C[C@@H](OC=O)C(=O)O	6442660	SMNIQIAQJNNYPC-GSVOUGTGSA-N	118.088	-0.368	0	50	ABAA	
O=C1OC[C@H]2CNCCN12	16697982	SWKVQJQPSGTEBD-RXMQYKEDSA-N	142.158	-0.590	0	50	ABAA	in-vitro
CCN(CC)C(=O)CN1CCNCC1	19976668	FNQIGZCNEFCPID-UHFFFAOYSA-N	199.298	-0.240	0	50	ABAA	in-vitro
C1CN[C@H](c2nn[nH]n2)C1	32625204	XUHYQIQIENDJER-BYPYZUCNSA-N	139.162	-0.376	0	50	ABAA	in-vitro
CO[C@@H]1COC[C@@H]1N	62712727	NMZQNYFRBOGYLM-CRCLSJGQSA-N	117.148	-0.641	0	50	ABAA	
O=C(O)c1ccc2c(c1)COB2O	170019948	MUTBROCBAAOFTH-UHFFFAOYSA-N	177.952	-0.398	0	50	ABAA	in-vitro
NC[C@H]1CN2CCCN1CC2	225388275	XHAUNLNGFVMFRR-QMMMGPOBSA-N	155.245	-0.665	0	50	ABAA	in-vitro
CN1C[C@@H]2NCCC[C@@H]2C1=O	232285642	UOYAAMWAJPWIIL-BQBZGAKWSA-N	154.213	-0.173	0	50	ABAA	
O[C@H]1CC2(CCC2)NC[C@H]1O	1775955097	PWWIAQPHMZFVSX-NKWVEPMBSA-N	157.213	-0.376	0	50	ABAA	
COC(=O)C(C)(C)[N@@]1C[C@@H]1C(N)=O	1857524874	KDUDNOIYTNFAET-FWOIEVBISA-N	186.211	-0.893	0	50	ABAA	
O=C(O)[C@@H]1Cc2c[nH]nc2CN1	1857779305	CLWUEIOXYFIWMG-YFKPBYRVSA-N	167.168	-0.491	0	50	ABAA	
N[C@H](C(=O)O)C1CCC(O)CC1	1869	IMYYCZADDHYKLF-AHXFUIDQSA-N	173.212	-0.051	0	50	ABAA	
C[C@@H]1NC(=O)C2(CCCC2)NC1=O	347870	LTRSPDHUDXWHRY-LURJTMIESA-N	182.223	-0.066	0	50	ABAA	
CCNC(=O)C(C)(C)O	410149	DIZHGPJWAFTWBG-UHFFFAOYSA-N	131.175	-0.107	0	50	ABAA	
O=S(O)O	8383181	LSNNMFCWUKXFEE-UHFFFAOYSA-N	82.080	-0.319	0	50	ABAA	endogenous,world
CCS(=O)(=O)[C@H](C)C(=O)O	19092836	XJHWXYSBAFKSCW-SCSAIBSYSA-N	166.198	-0.106	0	50	ABAA	in-vitro
Nc1cnn(CCO)c1	19966592	AXQLNAAVMSWBEQ-UHFFFAOYSA-N	127.147	-0.542	0	50	ABAA	
COC(=O)[C@@]1(F)CCNC1	72266423	VQPLTCRXZJGCLO-ZCFIWIBFSA-N	147.149	-0.139	0	50	ABAA	in-vitro
Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2C1	100210581	QWJZPXDTVSNMNS-WDSKDSINSA-N	179.179	-0.596	0	50	ABAA	
C[S@]1(=O)=NC(=O)NCC1	1772716996	LLTGSRAOFMKWDV-SECBINFHSA-N	148.187	-0.193	0	50	ABAA	
O=Cc1cnc2ncnn2c1O	1857778134	GOUUXTJBYVWXQO-UHFFFAOYSA-N	164.124	-0.358	0	50	ABAA	
COC(=O)/C=C/C(=O)OC	3843378	LDCRTTXIJACKKU-ONEGZZNKSA-N	144.126	-0.111	0	50	ABAA	biogenic,fda
OC[C@@H]1C=CCN1	54956883	KCJCTHAQPCGMBB-YFKPBYRVSA-N	99.133	-0.493	0	50	ABAA	in-vitro
COC[C@@]1(C(=O)O)CCCN1	160588965	QUQIHHCEASFDHL-SSDOTTSWSA-N	159.185	-0.160	0	50	ABAA	in-vitro
Cc1nnc2n1C[C@H](C(=O)O)N(C)C2	307198891	WBNZLEUKQIIYGA-ZCFIWIBFSA-N	196.210	-0.515	0	50	ABAA	
C[C@H]1CC[C@@H](C(N)=O)CN1	19422592	WGGFJKKCAFNBGH-NTSWFWBYSA-N	142.202	-0.140	0	50	ABAA	in-vitro
CCOC(=O)CS(=O)(=O)O	21984161	YVPPWLBQPPBIGX-UHFFFAOYSA-N	168.170	-0.563	0	50	ABAA	
OCC[C@@H]1COCCO1	28714551	UIJPWDSKPZLJAN-ZCFIWIBFSA-N	132.159	-0.216	0	50	ABAA	
N=C(N)NOCCN1CCCC1	45069073	NLIKADDDDWOYEP-UHFFFAOYSA-N	172.232	-0.503	0	50	ABAA	
O=C(O)[C@H]1NCCc2[nH]cnc21	45793033	BELXZXRNDYMDFT-LURJTMIESA-N	167.168	-0.319	0	50	ABAA	
CN(C)CC(N)=S	54965167	GQGHFSJGSKEKJZ-UHFFFAOYSA-N	118.205	-0.166	0	50	ABAA	in-vitro
O=c1[nH]c(O)nc2n[nH]cc12	84462581	HXNFUBHNUDHIGC-UHFFFAOYSA-N	152.113	-0.648	0	50	ABAA	endogenous,world
N[C@@H]1CCc2nnc(O)cc2C1	409423110	OVHSCOGWMFVMOJ-ZCFIWIBFSA-N	165.196	-0.002	0	50	ABAA	
N[C@@H]1COC[C@@H]1Oc1cn[nH]c1	675050866	VLSXEFLLQFEFFM-RQJHMYQMSA-N	169.184	-0.485	0	50	ABAA	
O=C(O)[C@@H]1CNC[C@@H]1c1csnn1	757188516	FWJQRDYXLZZQPD-CRCLSJGQSA-N	199.235	-0.074	0	50	ABAA	
CN1CCNCC1=O	2146064	KJCIMSSFGUGTGA-UHFFFAOYSA-N	114.148	-0.952	0	50	ABAA	in-vitro
CC(=O)N1CCOC1=O	4533462	COCHMAAUXSQMED-UHFFFAOYSA-N	129.115	-0.015	0	50	ABAA	
Nn1c(S)nnc1CCCO	12395581	NUUWIPRZVITIBW-UHFFFAOYSA-N	174.229	-0.795	0	50	ABAA	
N[C@H]1CCCS(=O)(=O)C1	57218781	JIYSTEFWPNREEV-YFKPBYRVSA-N	149.215	-0.478	0	50	ABAA	in-vitro
NC[C@@H]1CCO1	59709815	QDEFNAHLCTUWAH-BYPYZUCNSA-N	87.122	-0.266	0	50	ABAA	in-vitro
O=c1cc(O)nc2n1CCN2	135901458	WFYOIPDVMIXNSA-UHFFFAOYSA-N	153.141	-0.626	0	50	ABAA	
CCNC(=O)CCN1CCN(C)CC1	223246912	JXKMFFMZWHDOIZ-UHFFFAOYSA-N	199.298	-0.240	0	50	ABAA	
O=C1CN[C@]2(CCCNC2)CCN1	2325712117	PSMGGTNNAXRVLO-SECBINFHSA-N	183.255	-0.782	0	50	ABAA	
Cc1ncc(S(C)(=O)=O)c(O)n1	394091	LOEFVJGHANFJTC-UHFFFAOYSA-N	188.208	-0.106	0	50	ABAA	in-vitro
Nc1ncnc2c1ncn2CO	731163	RRSMDINEEZCXNV-UHFFFAOYSA-N	165.156	-0.642	0	50	ABAA	
CCC[C@@H](C(=O)O)[C@H](O)C(=O)O	901273	LOLHYFQEDPGSHZ-UHNVWZDZSA-N	176.168	-0.067	0	50	ABAA	in-vitro
CCOC(=O)C(=O)N(C)C	1603528	HMALWDVRMHVUAW-UHFFFAOYSA-N	145.158	-0.362	0	50	ABAA	
O=C(O)Cn1nn[nH]c1=S	4533855	UOTQEHLQKASWQO-UHFFFAOYSA-N	160.158	-0.580	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNC(=O)C1	8698452	FJRTVLWHONLTLA-BYPYZUCNSA-N	143.142	-0.705	0	50	ABAA	in-vitro
O=c1nccc[nH]1	8737706	VTGOHKSTWXHQJK-UHFFFAOYSA-N	96.089	-0.230	0	50	ABAA	in-vitro
C[C@H](N)CCO	19092057	AGMZSYQMSHMXLT-BYPYZUCNSA-N	89.138	-0.284	0	50	ABAA	in-vitro
CCS(=O)(=O)CCC(=O)O	19476040	JAHSNQRETVXCRC-UHFFFAOYSA-N	166.198	-0.104	0	50	ABAA	in-vitro
CN1CCN(C)CCN(C)CC1	19735929	WLDGDTPNAKWAIR-UHFFFAOYSA-N	171.288	-0.205	0	50	ABAA	
C[C@H]1NC[C@H]1O	34625758	QIFJASJJDSEUFV-QWWZWVQMSA-N	87.122	-0.661	0	50	ABAA	in-vitro
O=C(O)[C@H]1Cc2c[nH]nc2CN1	1857779304	CLWUEIOXYFIWMG-RXMQYKEDSA-N	167.168	-0.491	0	50	ABAA	
O=C(O)CC[C@H]1NC(=S)NC1=O	290134	KUXWRHDAVRASKI-GSVOUGTGSA-N	188.208	-0.776	0	50	ABAA	in-vitro
C[C@@H]1OCC[C@@H](O)[C@@H]1O	13546687	UXUFMKFUJJLWKM-KVQBGUIXSA-N	132.159	-0.483	0	50	ABAA	
CNC[C@H](C)N1CCOCC1	23093835	OURPSTJIJGVVIU-QMMMGPOBSA-N	158.245	-0.074	0	50	ABAA	in-vitro
NC(=O)[C@@H]1C[C@@H]1C(=O)O	37461418	WYCFAOQMGVSOAG-GBXIJSLDSA-N	129.115	-0.808	0	50	ABAA	in-vitro
OC[C@H]1CCC[C@@H]2CNCCN12	141420162	ITBZIIRMASQCRM-RKDXNWHRSA-N	170.256	-0.195	0	50	ABAA	
COC1(OC)CC[C@H]1S(N)(=O)=O	1875347857	UKWJSJZXYSEBPC-RXMQYKEDSA-N	195.240	-0.574	0	50	ABAA	
CC(=O)[C@@H](C)O	895240	ROWKJAVDOGWPAT-GSVOUGTGSA-N	88.106	-0.044	0	50	ABAA	in-man,metabolite
Cn1ccc(CN)n1	2559427	SSXDUSOCSNXBPO-UHFFFAOYSA-N	111.148	-0.121	0	50	ABAA	in-vitro
CC(C)N1CCNCC1=O	15015288	WAWBBMSQWUPYOW-UHFFFAOYSA-N	142.202	-0.173	0	50	ABAA	in-vitro
Nc1cnc[nH]c1=O	20387781	XWLBYEBHQNSCKA-UHFFFAOYSA-N	111.104	-0.648	0	50	ABAA	in-vitro
COC(=O)C(=O)N[C@H]1CCCNC1	238358349	VPKCGFJPQRCMEG-LURJTMIESA-N	186.211	-0.972	0	50	ABAA	
CC(C)(C)[C@@H](N)C1(O)CNC1	958528467	SYJKKUGPVILWBB-ZCFIWIBFSA-N	158.245	-0.306	0	50	ABAA	
COC(=O)C1CC2(CC(=O)N2)C1	1775956557	NJWWEPHAHUEGHT-UHFFFAOYSA-N	169.180	-0.172	0	50	ABAA	
O=C1NC2(CCC2)C(=O)N[C@H]1C1CC1	1875319410	BEEHBAHEWYDACD-ZETCQYMHSA-N	194.234	-0.066	0	50	ABAA	
CC(=O)CN(C)CCO	19092813	GRTIEUQWLHMBFD-UHFFFAOYSA-N	131.175	-0.501	0	50	ABAA	in-vitro
O[C@H]1CCNC[C@@H]1F	96372354	BZSUXEBLJMWFSV-WHFBIAKZSA-N	119.139	-0.321	0	50	ABAA	in-vitro
Nc1nc2cc[nH]c2c(=O)[nH]1	100004977	FFYPRJYSJODFFD-UHFFFAOYSA-N	150.141	-0.167	0	50	ABAA	in-vivo
C[C@@H]1CCCN1C[C@H](O)CO	133731387	FXUMWWZELSQCKV-SFYZADRCSA-N	159.229	-0.176	0	50	ABAA	
NCCS(=O)(=O)C1CC1	200898981	WGECBUPYZQXSNV-UHFFFAOYSA-N	149.215	-0.478	0	50	ABAA	
N[C@@H](C1CC1)[C@@]1(O)CCOC1	958528870	XGMUOPBSULUKNA-JGVFFNPUSA-N	157.213	-0.125	0	50	ABAA	
Nc1ccnc2ncnn12	167784	QOXCEADXSTZKHA-UHFFFAOYSA-N	135.130	-0.294	0	50	ABAA	in-vitro
CSC[C@H](N)C(=O)O	3861771	IDIDJDIHTAOVLG-VKHMYHEASA-N	135.188	-0.239	0	50	ABAA	endogenous,in-man
CCOC(=O)[C@@H]1CCS(=O)(=O)N1	16697900	DOQNCFXSMXIUGB-YFKPBYRVSA-N	193.224	-0.759	0	50	ABAA	in-vitro
O=C(O)c1cc2c(nn1)CCNC2	1772795308	IJKBKFWIFZWRCS-UHFFFAOYSA-N	179.179	-0.180	0	50	ABAA	
COC(=O)[C@H](C)O	1599068	LPEKGGXMPWTOCB-VKHMYHEASA-N	104.105	-0.460	0	50	ABAA	biogenic,in-vitro
COC(=O)CCNC(C)=O	2560011	FDIFXCFYMLCGNA-UHFFFAOYSA-N	145.158	-0.314	0	50	ABAA	
O=C(O)CC[C@@H]1NC(=S)NC1=O	2573360	KUXWRHDAVRASKI-VKHMYHEASA-N	188.208	-0.776	0	50	ABAA	in-vitro
O=C1C[C@H](C(=O)O)CN1	19088164	GZVHQYZRBCSHAI-VKHMYHEASA-N	129.115	-0.793	0	50	ABAA	in-vitro
NC(=O)Nc1ncccn1	20153867	DNENQQPLJPZMGZ-UHFFFAOYSA-N	138.130	-0.033	0	50	ABAA	
O=c1[nH]cnn2cncc12	22013543	NIHUZJPITMUICY-UHFFFAOYSA-N	136.114	-0.582	0	50	ABAA	in-vitro
CC1(C)OC[C@@H](O)[C@H](CCO)O1	43763585	CGZUCGXGIZOJAJ-RQJHMYQMSA-N	176.212	-0.119	0	50	ABAA	
O[C@@H]1CCN(C2CNC2)C1	78675885	WPHKSKAWLZGADW-SSDOTTSWSA-N	142.202	-0.975	0	50	ABAA	in-vitro
N[C@]1(C(=O)O)C[C@@H](C(=O)O)C1	100453228	GGMYWPBNZXRMME-MYNUVTBMSA-N	159.141	-0.737	0	50	ABAA	in-vitro
O[C@H]1[C@@H]2[C@H]3[C@H]4[C@H]1[C@H]1[C@H]2[C@H]3[C@H]1[C@H]4O	247777247	XPRBZRUGYHJOGG-JEOYLDHBSA-N	164.204	-0.294	0	50	ABAA	
C[C@H]1CN(C)C[C@@H](C(=O)O)O1	251638846	IYZPBYMVNRKYGI-WDSKDSINSA-N	159.185	-0.210	0	50	ABAA	
N[C@@H]1C[C@@H]2COC[C@@H]21	306473462	ILYYOUOYMCOHSN-NGJCXOISSA-N	113.160	-0.020	0	50	ABAA	
NC[C@@H]1COCCO1	874074	PREOONMJIVUPMI-RXMQYKEDSA-N	117.148	-0.640	0	50	ABAA	in-vitro
N[C@H]1CSC[C@@H]1O	1204688	LNYNSKJTNYTLNL-IMJSIDKUSA-N	119.189	-0.579	0	50	ABAA	in-vitro
CC(C)NS(=O)(=O)O	2020156	JWQSOOZHYMZRBT-UHFFFAOYSA-N	139.176	-0.213	0	50	ABAA	
CCOC(=O)[C@@H]1O[C@H]1C(=O)OCC	2382901	LDFQMMUIJQDSAB-PHDIDXHHSA-N	188.179	-0.120	0	50	ABAA	in-vitro
O=C1NCC[C@@]12CCCNC2	23508756	KIMWNWBXVWTJDT-MRVPVSSYSA-N	154.213	-0.124	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CC[C@@H](CN)O1	87044865	MBSKYHMHHOPMFX-WDSKDSINSA-N	159.185	-0.334	0	50	ABAA	in-vitro
O=C1C[C@@H](N2CCCC2)C(=O)N1	100616435	MJCFVTJYDSSDSE-ZCFIWIBFSA-N	168.196	-0.503	0	50	ABAA	in-vitro
Cn1ncc2c1CCNC2=O	215582638	OVCOCHYEGUQEPI-UHFFFAOYSA-N	151.169	-0.294	0	50	ABAA	
O=C1NCC[C@H]2CCCN[C@@H]12	242437313	BYGHYWQSVZRMPD-RNFRBKRXSA-N	154.213	-0.126	0	50	ABAA	
C[C@]1(CN)CN(C2CC2)C1=O	1535646107	WERPWDPNKREKHO-QMMMGPOBSA-N	154.213	-0.044	0	50	ABAA	
c1nnnn1C[C@H]1CCOCO1	227240	YOGCLMNFUGZTMS-ZCFIWIBFSA-N	170.172	-0.564	0	50	ABAA	
Cn1ccc(=O)[nH]c1=O	409298	XBCXJKGHPABGSD-UHFFFAOYSA-N	126.115	-0.926	0	50	ABAA	in-vitro
NC(=O)c1nc[nH]c1O	1559082	UEWSIIBPZOBMBL-UHFFFAOYSA-N	127.103	-0.786	0	50	ABAA	in-vitro
O=C1NC[C@@]2(CCNC2)O1	141375570	OHCSTNUNQFZQJN-LURJTMIESA-N	142.158	-0.542	0	50	ABAA	in-vitro
CN[C@@H](C)C(=O)O	901468	GDFAOVXKHJXLEI-VKHMYHEASA-N	103.121	-0.321	0	50	ABAA	biogenic,in-vitro
CNC1(C(=O)O)CC1	1647034	ZCLBLSZZIRMCLZ-UHFFFAOYSA-N	115.132	-0.177	0	50	ABAA	
CC(C)NS(C)(=O)=O	1756723	DWGXVIXKIPFBJB-UHFFFAOYSA-N	137.204	-0.056	0	50	ABAA	in-vitro
C=CC(=O)OCCO	1850233	OMIGHNLMNHATMP-UHFFFAOYSA-N	116.116	-0.292	0	50	ABAA	in-vitro
N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)O	2558026	GZOVEPYOCJWRFC-NUNKFHFFSA-N	159.141	-0.881	0	50	ABAA	endogenous,in-man
NS(=O)(=O)CCCC(=O)O	2572488	OMPGKWICGUBROA-UHFFFAOYSA-N	167.186	-0.860	0	50	ABAA	in-vitro
Nc1nnc(N2CCOCC2)o1	2576103	GJEQVWNRKBMEHO-UHFFFAOYSA-N	170.172	-0.512	0	50	ABAA	
O[C@@H]1CCCNC1	3880808	BIWOSRSKDCZIFM-RXMQYKEDSA-N	101.149	-0.269	0	50	ABAA	in-vitro
CC(C)[C@@H]1NCCNC1=O	15015300	CMYZSPVNMZJMRZ-LURJTMIESA-N	142.202	-0.270	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNC[C@@H](O)C1	40845036	ZAUFCVXOKIPCKG-RITPCOANSA-N	159.185	-0.870	0	50	ABAA	
O=c1[nH]ccnc1N1CCNCC1	67425349	BBWVWTCMUVBTEQ-UHFFFAOYSA-N	180.211	-0.821	0	50	ABAA	
OCc1cn([C@@H]2CCCNC2)nn1	169726539	QEHBKIRYKVJAAQ-MRVPVSSYSA-N	182.227	-0.305	0	50	ABAA	in-vitro
CC(=O)O[BH-](OC(C)=O)OC(C)=O	169743140	JVCCMXQDRZDLSY-UHFFFAOYSA-N	188.952	-0.607	0	50	ABAA	in-vitro
O[C@@H]1[C@@H]2OC[C@@H](O2)[C@H]2C[C@H]21	252444025	SNRXIASLFSQJDB-CXNFULCWSA-N	142.154	-0.262	0	50	ABAA	
OC[C@H]1CN2CC3CC2(CO1)C3	642882299	QKGJVBWKKRXHMW-QJAFJHJLSA-N	169.224	-0.158	0	50	ABAA	
NC[C@@H]1C[C@H](CC(N)=O)CO1	1772717359	VVVWRPPGCFDFNY-RITPCOANSA-N	158.201	-0.774	0	50	ABAA	
O=C1NC(=O)N2CSC[C@@H]12	170582	VSHNGALPNIMBCM-VKHMYHEASA-N	158.182	-0.389	0	50	ABAA	in-vitro
CC12NC(=O)NC1(C)NC(=O)N2	172139	HTMUAOILEIFUNM-UHFFFAOYSA-N	170.172	-0.956	0	50	ABAA	
CC[C@@](C)(O)N1CNC(=S)NC1	396722	XXNXAVVVTBJDSW-SSDOTTSWSA-N	189.284	-0.200	0	50	ABAA	
[O-][n+]1ccncc1	967393	RUIZBQQGWNBRFH-UHFFFAOYSA-N	96.089	-0.285	0	50	ABAA	in-vitro
O=C(O)C[C@H]1CCS(=O)(=O)C1	3132508	BWWAVFYRWZYKFE-RXMQYKEDSA-N	178.209	-0.104	0	50	ABAA	in-vitro
CC(=O)N[C@H]1CCOC1=O	5663337	XGSXMDQVYYCSDA-YFKPBYRVSA-N	143.142	-0.562	0	50	ABAA	biogenic,in-vitro
Nc1ccc[nH]c1=O	8698104	VTSFNCCQCOEPKF-UHFFFAOYSA-N	110.116	-0.043	0	50	ABAA	in-vitro
CN1C[C@H](C(=O)O)CCC1=O	12396578	FMLCUICPLLRLEU-RXMQYKEDSA-N	157.169	-0.061	0	50	ABAA	in-vitro
COc1nccc(=O)[nH]1	14825801	PDJZKZLISQIEOC-UHFFFAOYSA-N	126.115	-0.222	0	50	ABAA	
CN1CCC(N)(C(=O)O)CC1	19506588	PRROBIIYGSUPNR-UHFFFAOYSA-N	158.201	-0.506	0	50	ABAA	in-vitro
CN1C[C@H]2NCC[C@@H]2C1	22921641	DLUDAUJQMXTXGQ-RNFRBKRXSA-N	126.203	-0.090	0	50	ABAA	in-vitro
C[C@H](O)CNCc1cnc(N)nc1	46085434	ADGLVWKHERYJAW-LURJTMIESA-N	182.227	-0.471	0	50	ABAA	
NCCCOC1COC1	108366070	LQKMBSKMRNVNQE-UHFFFAOYSA-N	131.175	-0.249	0	50	ABAA	
NCCCN1CCC(O)CC1	6667699	BNUCAKHAFXRILR-UHFFFAOYSA-N	158.245	-0.208	0	50	ABAA	in-vitro
CCCN1C[C@@H](C(N)=O)CC1=O	12138130	UAGIFRXEAHYONI-LURJTMIESA-N	170.212	-0.270	0	50	ABAA	
NCCCN1CCC[C@H]1CO	57394904	DKZYZXCBFQTPCF-QMMMGPOBSA-N	158.245	-0.208	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNC[C@H](C)O1	219330907	HRHYRCUGGGPZNL-WDSKDSINSA-N	159.185	-0.464	0	50	ABAA	
O=C(O)CCP(=O)(O)O	2008858	NLBSQHGCGGFVJW-UHFFFAOYSA-N	154.058	-0.361	0	50	ABAA	in-vivo
C[C@@H]1NC(=O)C(=O)O[C@H]1C	2167986	RVXHYESVPAJQTO-IMJSIDKUSA-N	143.142	-0.564	0	50	ABAA	
C[C@H](CN)N(C)C	19794304	WNLWBCIUNCAMPH-RXMQYKEDSA-N	102.181	-0.105	0	50	ABAA	in-vitro
COCCN1CNC(=S)NC1	22173378	KCHYAXRDVJEDQF-UHFFFAOYSA-N	175.257	-0.673	0	50	ABAA	
C[C@H](CO)NCC(=O)NC(C)(C)C	35604369	ZSKPPNNKKAMGEU-SSDOTTSWSA-N	188.271	-0.129	0	50	ABAA	
OC[C@H]1CNC[C@H](F)C1	79036444	GDKQYYMTEINYRT-PHDIDXHHSA-N	133.166	-0.074	0	50	ABAA	in-vitro
OC1[C@@H]2CC[C@@H]1CNC2	100476029	XPZYBFOYRKOKPL-PHDIDXHHSA-N	127.187	-0.023	0	50	ABAA	
CC(=O)N1CC2(CNC2)C1	139794391	RMZXKKRADUUSOZ-UHFFFAOYSA-N	140.186	-0.562	0	50	ABAA	in-vitro
COCCC(=O)N1CCC(=O)N1	675069521	HWMCFXJNRMRPLI-UHFFFAOYSA-N	172.184	-0.714	0	50	ABAA	
COC(=O)[C@@]1(O)CN2CCC1CC2	172620	DZIUKONHUZHETE-SECBINFHSA-N	185.223	-0.384	0	50	ABAA	biogenic
COCC(=N)N	1439400	XMSFMNAYWPDMBJ-UHFFFAOYSA-N	88.110	-0.431	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1C[C@@H](O)CN1	1583321	JMHQESARJMGVCZ-PHDIDXHHSA-N	159.185	-0.728	0	50	ABAA	
O=C(O)Cn1nccn1	2513905	AUEJAOKPOPOGHM-UHFFFAOYSA-N	127.103	-0.637	0	50	ABAA	in-vitro
C[C@@H](N)CCO	2530278	AGMZSYQMSHMXLT-SCSAIBSYSA-N	89.138	-0.284	0	50	ABAA	in-vitro
O=C1CCCNC(=O)C1	59360148	IRSLHFZTRANCOL-UHFFFAOYSA-N	127.143	-0.144	0	50	ABAA	in-vitro
O=C1C[C@@H]2COC[C@@H](C1)N2	100085078	NZOXKWYNXYBVGD-PHDIDXHHSA-N	141.170	-0.294	0	50	ABAA	
CCOC(=O)[C@@H]1C(C)=NN=C1N	100348141	MWBSCVAEBMHDOT-RXMQYKEDSA-N	169.184	-0.088	0	50	ABAA	
N[C@H]1COC[C@H](O)C1	204718638	SCCVKSIEMVHVOG-RFZPGFLSSA-N	117.148	-0.905	0	50	ABAA	
CC(C)(C(=O)O)[N@]1C[C@@H]1C(=O)O	1857525010	YVAZAZKBSOHSTO-SPGJFGJESA-N	173.168	-0.382	0	50	ABAA	
O=C(O)[C@H]1CCN1	897437	IADUEWIQBXOCDZ-GSVOUGTGSA-N	101.105	-0.567	0	50	ABAA	endogenous,in-man
C=C(NC(C)=O)C(=O)O	1596730	UFDFFEMHDKXMBG-UHFFFAOYSA-N	129.115	-0.279	0	50	ABAA	in-vitro
Nc1n[n+]([O-])c2ccccc2[n+]1[O-]	1607808	ORYDPOVDJJZGHQ-UHFFFAOYSA-N	178.151	-0.916	0	50	ABAA	investigational
O=C(O)/C=C/CO	3995631	RMQJECWPWQIIPW-OWOJBTEDSA-N	102.089	-0.381	0	50	ABAA	endogenous,in-man
O=C(CO)N1CCCCC1	11638822	ZEGFTEOLGHYWAY-UHFFFAOYSA-N	143.186	-0.009	0	50	ABAA	in-vitro
CCCN1CCN(CCN)CC1	19933467	ATEODQJDWRKKOG-UHFFFAOYSA-N	171.288	-0.027	0	50	ABAA	
CN1CCC2(CC1)CNCCN2C	20381079	OZZWRQIYSVCVKL-UHFFFAOYSA-N	183.299	-0.014	0	50	ABAA	in-vitro
COC[C@@H](C)N1CCNCC1	22029039	NNFUHFBTNNTORE-MRVPVSSYSA-N	158.245	-0.074	0	50	ABAA	in-vitro
CNC[C@@H]1CCO1	200297321	MAGZNHJEXBGQOM-YFKPBYRVSA-N	101.149	-0.005	0	50	ABAA	
O=C1N[C@H]2CNC[C@H]1C2	700721419	ALXAOCUIZADSIB-RFZPGFLSSA-N	126.159	-0.906	0	50	ABAA	
O=C1O[C@H]2CONC[C@H]2O1	1772715691	QFAXDBSUMTYDOE-DMTCNVIQSA-N	145.114	-0.575	0	50	ABAA	
CC(=O)[C@H](C)O	895238	ROWKJAVDOGWPAT-VKHMYHEASA-N	88.106	-0.044	0	50	ABAA	in-man,metabolite
O=[S@@](O)CO	8214674	SBGKURINHGJRFN-UHFFFAOYSA-N	96.107	-0.842	0	50	ABAA	in-man
CNC(=O)[C@@H]1CCCCN1	19412749	OHSDIYRKGMNZBC-LURJTMIESA-N	142.202	-0.126	0	50	ABAA	in-vitro
NC(=O)CSCCC(=O)O	19687427	NPYLQGLCFWKKQV-UHFFFAOYSA-N	163.198	-0.320	0	50	ABAA	in-vitro
NC1CC(N)C1	21989369	UYLSVYARXBFEKV-UHFFFAOYSA-N	86.138	-0.565	0	50	ABAA	
N[C@H]1CCN(CCN2CCOCC2)C1	31992600	YSJBORPQZDYBPC-JTQLQIEISA-N	199.298	-0.648	0	50	ABAA	in-vitro
O=C(O)C1[C@H]2COC[C@@H]12	38887530	JVRUZPDYVLRYQT-NGQZWQHPSA-N	128.127	-0.037	0	50	ABAA	
C[C@H]1CN(CCO)C[C@@H](C)N1	70543217	IFDQXBVXNPTBNP-OCAPTIKFSA-N	158.245	-0.339	0	50	ABAA	
O=C(O)c1ccc(=O)n(O)c1	169717402	NJMYRICYRDFLBY-UHFFFAOYSA-N	155.109	-0.216	0	50	ABAA	
N#CN1CC[C@@H](CN)C1	575459497	SPHPWNVHFXFYGT-LURJTMIESA-N	125.175	-0.252	0	50	ABAA	
N[C@]1(C(=O)O)C[C@@H](O)C12CCC2	1857529572	FPRKZYXRXCWICT-XRGYYRRGSA-N	171.196	-0.297	0	50	ABAA	
Nc1cccc[n+]1[O-]	2169566	NNDASDMUUQRZKG-UHFFFAOYSA-N	110.116	-0.098	0	50	ABAA	in-vitro
NCC(F)(F)C(=O)O	2559539	OEXAUVBPMONLBF-UHFFFAOYSA-N	125.074	-0.335	0	50	ABAA	in-vitro
Cc1c(O)[nH]cnc1=O	12654380	OREVOAMPEBWISR-UHFFFAOYSA-N	126.115	-0.216	0	50	ABAA	in-vitro
COCC(N)=S	19479038	DGESBPSZKAQEOE-UHFFFAOYSA-N	105.162	-0.081	0	50	ABAA	in-vitro
NC1=NC(=O)C2=NN=NC2=N1	36378581	DIOJRWLGOYZDED-UHFFFAOYSA-N	150.101	-0.938	0	50	ABAA	endogenous
COC(=O)[C@@H]1CNCC[C@H]1O	38532506	KQOGWNKGUKQZHP-PHDIDXHHSA-N	159.185	-0.870	0	50	ABAA	in-vitro
O=C(O)C1[C@@H]2COC[C@@H]12	100008582	JVRUZPDYVLRYQT-QWWZWVQMSA-N	128.127	-0.037	0	50	ABAA	
CCN1C(=O)C[C@@]2(CCNC2)C1=O	212996093	ABUTYZMHVNPNBW-SECBINFHSA-N	182.223	-0.255	0	50	ABAA	
OC[C@H]1[C@H]2CNC[C@]23CC[C@H]1O3	1800414620	VJTBGJYVILVIJA-JQCXWYLXSA-N	169.224	-0.254	0	50	ABAA	
CN1C[C@H](N)CC[C@H]1C(=O)O	1857780408	DFMMBSNLMWRFHB-RITPCOANSA-N	158.201	-0.508	0	50	ABAA	
NCCS(=O)(=O)N1CCCC1	874606	JRFULQLOOJLLNB-UHFFFAOYSA-N	178.257	-0.629	0	50	ABAA	in-vitro
CC(=O)c1c[nH]c(=O)[nH]c1=O	2517158	YNYDWEIQSDFDLK-UHFFFAOYSA-N	154.125	-0.734	0	50	ABAA	biogenic,in-vitro
Nc1cc(C[C@H](N)C(=O)O)ccc1O	2560352	POGSZHUEECCEAP-ZETCQYMHSA-N	196.206	-0.071	0	50	ABAA	biogenic,in-vitro
COC(=O)COCC(=O)OC	3636722	KUCRTUQUAYLJDC-UHFFFAOYSA-N	162.141	-0.651	0	50	ABAA	
N[C@H]1CCN(C(=O)C2CC2)C1	50228370	QTYGXDUXIZLHGI-ZETCQYMHSA-N	154.213	-0.044	0	50	ABAA	
C[S@@](=O)CC[S@](C)=O	71773776	JHKDMTXEOGSFBK-OCAPTIKFSA-N	154.256	-0.257	0	50	ABAA	
C[C@@]1(CO)CNCC[C@H]1O	97759086	JETNLMBQHVFICJ-RQJHMYQMSA-N	145.202	-0.661	0	50	ABAA	
CNC(=[N])NCCCCC(=O)O	100015381	ZOZLVKOGGPHBPX-UHFFFAOYSA-N	172.208	-0.794	0	50	ABAA	in-vitro
CCNC(=O)/C=C\C(=O)O	100025276	HBQGCOWNLUOCBU-ARJAWSKDSA-N	143.142	-0.237	0	50	ABAA	
O=C(O)[C@H]1NC[C@@H]2C[C@H]12	2506779	JBDOTWVUXVXVDR-YUPRTTJUSA-N	127.143	-0.321	0	50	ABAA	in-vitro
NC1=CC(=O)N=N1	4582838	ACOIYJJFAXRSHM-UHFFFAOYSA-N	97.077	-0.221	0	50	ABAA	
COC(=O)[C@@H]1C[C@@H](N)CN1C	22026870	WWDRZXVUQYMTLY-RITPCOANSA-N	158.201	-0.809	0	50	ABAA	in-vitro
O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2	100030817	GXEKYRXVRROBEV-KVTDHHQDSA-N	186.163	-0.051	0	50	ABAA	biogenic,in-vitro
CC(C)[C@@H](NC(=O)CCN)C(=O)O	1575562	DVIZUEAPVZZYCO-SSDOTTSWSA-N	188.227	-0.439	0	50	ABAA	
CC1=CC(=O)NC1=O	1676456	ZLPORNPZJNRGCO-UHFFFAOYSA-N	111.100	-0.411	0	50	ABAA	in-vitro
O=C1COC(=O)N1	1709820	COWNFYYYZFRNOY-UHFFFAOYSA-N	101.061	-0.747	0	50	ABAA	in-vitro
O=C(O)C1=COCCO1	3884641	ZZHGJPGNSHXDJV-UHFFFAOYSA-N	130.099	-0.041	0	50	ABAA	biogenic,in-vitro
Cc1cc(N)n(CC(=O)O)n1	19958011	HHWFOORIDAKLNX-UHFFFAOYSA-N	155.157	-0.142	0	50	ABAA	
CN(C)[C@H]1COC[C@@H]1O	22002047	AGZUJWAKYFHDAV-WDSKDSINSA-N	131.175	-0.692	0	50	ABAA	
NC1CC(CO)C1	34364117	BMCBDSKJVXYMJF-UHFFFAOYSA-N	101.149	-0.284	0	50	ABAA	
CS(=O)(=O)C1CNC1	44682100	CUSQXAPAQNXLMS-UHFFFAOYSA-N	135.188	-0.997	0	50	ABAA	in-vitro
CC(=O)OCCN1C(=O)C=CC1=O	71772955	RKLMLLIRTFSJRR-UHFFFAOYSA-N	183.163	-0.526	0	50	ABAA	
OCC1COCCOC1	166720095	GASNYJSTLHYBCX-UHFFFAOYSA-N	132.159	-0.358	0	50	ABAA	
O=C(O)[C@@H]1CC2(CC2)C(=O)N1	606303165	LFYFIPUSMXSACI-BYPYZUCNSA-N	155.153	-0.260	0	50	ABAA	
C=CC(=O)N1CN(C)C(=O)[C@H]1C	1346090499	JFFWDNMLLGHDGQ-ZCFIWIBFSA-N	168.196	-0.181	0	50	ABAA	
NC(=O)C1CCC(C(N)=O)CC1	1728279	ZWUNKULTLYLLTH-UHFFFAOYSA-N	170.212	-0.237	0	50	ABAA	
COC(=O)c1nonc1N	2473576	PNFAQDARRSPFKS-UHFFFAOYSA-N	143.102	-0.562	0	50	ABAA	in-vitro
Cn1[nH]ccc1=O	2559583	JMARSTSWTFXHMC-UHFFFAOYSA-N	98.105	-0.287	0	50	ABAA	
O=C(O)c1c[n+]([O-])ccn1	2559863	ACHIKYKJUATOBT-UHFFFAOYSA-N	140.098	-0.587	0	50	ABAA	in-vitro
NCCCN(CCCN)N(O)N=O	5113418	OHUBVPQNFCHIBG-UHFFFAOYSA-N	191.235	-0.726	0	50	ABAA	in-vitro
CC[C@H](NN)C(=O)O	19167259	AJYLWDRNNNHBEV-VKHMYHEASA-N	118.136	-0.687	0	50	ABAA	in-vitro
Cn1nncc1C=O	20443600	VFAQDMYUCHBIJL-UHFFFAOYSA-N	111.104	-0.372	0	50	ABAA	in-vitro
Cc1ncc(CC(=O)O)c(=O)[nH]1	22123961	GTHYWOWXFDJYIT-UHFFFAOYSA-N	168.152	-0.295	0	50	ABAA	
NC(=O)N1CCC[C@H]1CO	34333546	DLKMVGSBOOTVRL-YFKPBYRVSA-N	144.174	-0.478	0	50	ABAA	in-vitro
NNC1CC1	82046551	GPSINNCBFURFNQ-UHFFFAOYSA-N	72.111	-0.388	0	50	ABAA	in-vitro
COC(=O)c1ncc(=O)[nH]c1N	88189370	JYUKXBXGBDQLMK-UHFFFAOYSA-N	169.140	-0.861	0	50	ABAA	in-vitro
N[C@H](C1CC1)C1(O)CCNCC1	958528575	QTZHAYRAOIRRLK-MRVPVSSYSA-N	170.256	-0.162	0	50	ABAA	
O=S1(=O)CCCNCC1	38343230	MFLNNERJBPIKMN-UHFFFAOYSA-N	149.215	-0.606	0	50	ABAA	in-vitro
COc1cncc(S(N)(=O)=O)c1	124448258	ROJVYTDXWIAKRX-UHFFFAOYSA-N	188.208	-0.262	0	50	ABAA	
C=CC(=O)NCC(=O)N1CCOCC1	379420668	YJFPYCOJSYDWSS-UHFFFAOYSA-N	198.222	-0.853	0	50	ABAA	
COCc1nc2[nH]c(=O)cc(N)n2n1	36047719	GWCGCPVCCIOWSQ-UHFFFAOYSA-N	195.182	-0.854	0	50	ABAA	
CN(C)C(=O)CO	36757553	JNQVLKWNKVMFBN-UHFFFAOYSA-N	103.121	-0.933	0	50	ABAA	in-vitro
C[C@H]1CNCC(=O)N1	81991103	ASFOHWKEKBODLZ-BYPYZUCNSA-N	114.148	-0.906	0	50	ABAA	in-vitro
O[C@@]1(CN2CCCC2)CCNC1	147395773	UWLDLJLDBFRFMO-VIFPVBQESA-N	170.256	-0.193	0	50	ABAA	
COC(=O)[C@H]1COC[C@@H](O)C1	167047447	TVDGYINOOUKBLT-RITPCOANSA-N	160.169	-0.443	0	50	ABAA	
CN1C(C)(C)C(=O)CS1(=O)=O	196466651	CSHINLDQYIQLGP-UHFFFAOYSA-N	177.225	-0.391	0	50	ABAA	
C[C@]1(CO)CCNC1=O	215122979	OBVUYDLKWAXYGV-ZCFIWIBFSA-N	129.159	-0.495	0	50	ABAA	
O=C(O)c1cnn2c1OC[C@H](O)C2	256052587	NXTQIIKFYZZFAR-SCSAIBSYSA-N	184.151	-0.665	0	50	ABAA	
CNC(=O)[C@@]1(COC)CCCN1	307449727	RDGPLOSFKOCUTM-QMMMGPOBSA-N	172.228	-0.499	0	50	ABAA	
N[C@H]1CC[C@H](O)[C@H](O)CC1	585139561	ZSOWXFYHFROVET-POBXSPIYSA-N	145.202	-0.391	0	50	ABAA	
CC1(C)OC[C@@H](N)[C@@H]1O	1857782000	CVKNGYMKYPBOHL-UHNVWZDZSA-N	131.175	-0.517	0	50	ABAA	
C[C@@H]1OC(=O)[C@H](C)OC1=O	389770	JJTUDXZGHPGLLC-IMJSIDKUSA-N	144.126	-0.137	0	50	ABAA	in-man
Cn1cc(C(N)=O)ccc1=O	895928	JLQSXXWTCJPCBC-UHFFFAOYSA-N	152.153	-0.516	0	50	ABAA	endogenous,in-man
CS(=O)(=O)[C@@H]1CCNC1	2386734	XCEGFNRUBBVHJT-RXMQYKEDSA-N	149.215	-0.607	0	50	ABAA	in-vitro
COC(=O)[C@H](N)Cc1cnc[nH]1	5888214	BXRMEWOQUXOLDH-ZCFIWIBFSA-N	169.184	-0.548	0	50	ABAA	biogenic,in-vitro
Cn1nc(Cl)[nH]c1=O	54956984	JQGIWFHUNHSWAC-UHFFFAOYSA-N	133.538	-0.238	0	50	ABAA	in-vitro
C[C@@H]1OCC[C@H](O)[C@H]1O	81915480	UXUFMKFUJJLWKM-ZLUOBGJFSA-N	132.159	-0.483	0	50	ABAA	
COC(=O)[C@H]1CC[C@H](CN)O1	87044863	MBSKYHMHHOPMFX-PHDIDXHHSA-N	159.185	-0.334	0	50	ABAA	in-vitro
CC(=O)O[C@@H]1CCNC1=O	95933659	KBIUKOHCESPDKY-RXMQYKEDSA-N	143.142	-0.562	0	50	ABAA	
CC1(C)NC(=O)CO[C@H]1CO	1531876539	GGSWBXKNZJPIKT-YFKPBYRVSA-N	159.185	-0.728	0	50	ABAA	
O=C1NC2(CCC2)C(=O)N[C@@H]1C1CC1	1875319409	BEEHBAHEWYDACD-SSDOTTSWSA-N	194.234	-0.066	0	50	ABAA	
CC(C)OC(=O)CO	1592140	AZKIQQBSVTWCGY-UHFFFAOYSA-N	118.132	-0.070	0	50	ABAA	in-vitro
CC(C)CC(=O)N1CC(=O)NC(=O)C1	2495087	ZLCKRAIPDUOERW-UHFFFAOYSA-N	198.222	-0.483	0	50	ABAA	
Cn1ncc(N)c1C(=O)O	2534273	KMLOGBKLHVLMHE-UHFFFAOYSA-N	141.130	-0.300	0	50	ABAA	in-vitro
NS(=O)(=O)[C@@H]1CCCNC1	19489142	RYMQXPUHFWFSSQ-RXMQYKEDSA-N	164.230	-0.973	0	50	ABAA	in-vitro
NC(=O)CCN1CCCC1=O	22016454	JDDJFIQBAIVYFJ-UHFFFAOYSA-N	156.185	-0.516	0	50	ABAA	
NC(=O)[C@H]1CCOC1	44676085	DUXPFRRFZLRICX-BYPYZUCNSA-N	115.132	-0.492	0	50	ABAA	in-vitro
CS(=O)(=O)NC1CCNCC1	88240338	NAEICDPYHCEZMG-UHFFFAOYSA-N	178.257	-0.712	0	50	ABAA	in-vitro
CN1CC[C@H](C(=O)O)C1=O	100055496	LRQXSOWYUQJAOH-BYPYZUCNSA-N	143.142	-0.451	0	50	ABAA	in-vitro
O=C(O)C(F)(F)[S@](=O)O	148254082	ISRVBNNYDZWNKZ-UHFFFAOYSA-N	160.097	-0.115	0	50	ABAA	
COC(=O)c1cn(C)nc1C(=O)O	408716234	KGSSRKJNMQRGBL-UHFFFAOYSA-N	184.151	-0.095	0	50	ABAA	
COC(=O)[C@@H](N)Cc1nccc(O)n1	1772770447	JSYQJNQXNPHGLO-YFKPBYRVSA-N	197.194	-0.775	0	50	ABAA	
C[C@@H]1O[C@@H]1CO	1666447	QQHZNUPEBVRUFO-IUYQGCFVSA-N	88.106	-0.234	0	50	ABAA	in-vitro
CO[C@H]1CO[C@@H]2[C@H](OC)CO[C@H]12	1849546	MEJYDZQQVZJMPP-ULAWRXDQSA-N	174.196	-0.186	0	50	ABAA	biogenic,in-vitro
N[C@H]1CCNC(=O)C1	16697991	SLZBOFGNZPNOOK-BYPYZUCNSA-N	114.148	-0.776	0	50	ABAA	in-vitro
Nc1nc(N)c(C(=O)O)nc1Cl	21298040	OCSQJDAUOOHJEI-UHFFFAOYSA-N	188.574	-0.007	0	50	ABAA	in-vitro
CN(C)[C@H]1COC[C@H]1O	26894012	AGZUJWAKYFHDAV-NTSWFWBYSA-N	131.175	-0.692	0	50	ABAA	
CCOC(=O)C(=O)CC(=O)OC	86657934	LNXWFFFSXOEROP-UHFFFAOYSA-N	174.152	-0.318	0	50	ABAA	
O=C(O)[C@@H]1NCc2n[nH]cc21	757079722	CAJHCZALIIWAFI-RXMQYKEDSA-N	153.141	-0.361	0	50	ABAA	
CN1C[C@@](C)(CN)C1=O	958648216	JQMJNDWWWBGGHL-ZCFIWIBFSA-N	128.175	-0.577	0	50	ABAA	
N=C(N)c1cnn2c1NCCC2	1772715784	OJTHDRILYKZPON-UHFFFAOYSA-N	165.200	-0.017	0	50	ABAA	
COC[C@]1(C(=O)O)C=CCN1	1875388285	UWZLEOLKGBOONP-ZETCQYMHSA-N	157.169	-0.384	0	50	ABAA	
CON(C)C(=O)C(=O)N(C)OC	2581603	OXSWGKZLVLVHIS-UHFFFAOYSA-N	176.172	-0.974	0	50	ABAA	in-vitro
CC[C@H](O)CNN	19168215	UIQGJTTVVCHBCQ-BYPYZUCNSA-N	104.153	-0.779	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNC[C@@H](OC)C1	83963589	BPBNOXOFPXLREH-RQJHMYQMSA-N	173.212	-0.216	0	50	ABAA	
COc1cnnc(CO)c1	143665870	XYIKKXJOYQGEJH-UHFFFAOYSA-N	140.142	-0.023	0	50	ABAA	
COC(=O)[C@@H]1CCc2n[nH]c(=O)n21	165480184	ISNSDYAWZYNNHY-BYPYZUCNSA-N	183.167	-0.768	0	50	ABAA	
NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	215699138	JVBMCNHIFPWAOF-AXMZGBSTSA-N	181.191	-0.005	0	50	ABAA	
Nc1cc(N)ncn1	967323	MISVBCMQSJUHMH-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
COCC(=O)O	1683467	RMIODHQZRUFFFF-UHFFFAOYSA-N	90.078	-0.283	0	50	ABAA	endogenous,in-man
COC(CN)OC	1699265	QKWWDTYDYOFRJL-UHFFFAOYSA-N	105.137	-0.436	0	50	ABAA	in-vitro
CCC(=O)[C@](C)(O)C(=O)OC	2170316	AJRQGSQUNHFICN-ZETCQYMHSA-N	160.169	-0.111	0	50	ABAA	
N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1	2530680	YFYNOWXBIBKGHB-MHTLYPKNSA-N	173.168	-0.347	0	50	ABAA	in-vitro
O=S(=O)(O)c1ncccn1	3070079	BYBCSHJGFWTWAB-UHFFFAOYSA-N	160.154	-0.277	0	50	ABAA	
C1CN[C@H]2CNC[C@H]2C1	38339070	KSCPLKVBWDOSAI-RQJHMYQMSA-N	126.203	-0.042	0	50	ABAA	in-vitro
CC1(CN)CNC1	38864192	LCRGNSQMMQEGPA-UHFFFAOYSA-N	100.165	-0.445	0	50	ABAA	in-vitro
NCC1(C(N)=O)CC1	83893206	IIRWPRRQZRCXBZ-UHFFFAOYSA-N	114.148	-0.789	0	50	ABAA	
C[C@H]1[C@H](C(N)=O)CCN1C	118153925	YCBWYLNEBYIMOF-NTSWFWBYSA-N	142.202	-0.188	0	50	ABAA	
Nc1cnn2c1OCC2	585164337	ZDPVZZOOMJEYRO-UHFFFAOYSA-N	125.131	-0.142	0	50	ABAA	
N[C@@H]1C[C@H](Cn2cccn2)C[C@H]1O	1775956042	KUMULZXUKWXJTP-DJLDLDEBSA-N	181.239	-0.019	0	50	ABAA	
COCc1c[nH]c(=O)[nH]c1=O	334157	RZEXJHGIEXQMTI-UHFFFAOYSA-N	156.141	-0.790	0	50	ABAA	
COC(=O)CS(C)(=O)=O	2169195	RQKDASVRZONLNQ-UHFFFAOYSA-N	152.171	-0.796	0	50	ABAA	in-vitro
O=C1C=C2C(=CCO[C@@H]2O)O1	3874616	ZRWPUFFVAOMMNM-ZETCQYMHSA-N	154.121	-0.298	0	50	ABAA	endogenous,in-man
NCCN1CCSCC1	19850640	ZMBVBAVBXVSHER-UHFFFAOYSA-N	146.259	-0.006	0	50	ABAA	in-vitro
CN(C)CCN1CCC(N)CC1	22143915	AZYRNUFWKGIZLZ-UHFFFAOYSA-N	171.288	-0.029	0	50	ABAA	
O=C1N=CN=C2CNCC[C@H]12	38538011	XFAWCWOVCBASHZ-YFKPBYRVSA-N	151.169	-0.395	0	50	ABAA	in-vitro
O[C@@H]1COCC12CCNCC2	39059869	TUXFSVNDVGOMQY-SSDOTTSWSA-N	157.213	-0.253	0	50	ABAA	
CCOC(=O)[C@H]1CCNCC1=O	50888564	QPXNWTGYAKMATA-LURJTMIESA-N	171.196	-0.272	0	50	ABAA	in-vitro
NC[C@H]1C[C@@H](CN)C[C@@H](CN)C1	307202602	FUIFPVKJGLFULI-AYMMMOKOSA-N	171.288	-0.105	0	50	ABAA	
O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1	391121	UKZDIMBDWHZXOK-ZAFYKAAXSA-N	174.108	-0.913	0	50	ABAA	in-vitro
Cc1noc(CO)n1	29866029	OQKJMIGPYYWVKU-UHFFFAOYSA-N	114.104	-0.130	0	50	ABAA	in-vitro
Cc1cc(CC(=O)O)n[nH]c1=O	95742977	BOUCOHOJTKZQRY-UHFFFAOYSA-N	168.152	-0.295	0	50	ABAA	
O=c1[nH]ncc(Cl)c1CCO	238681339	ATNDPLLNKNMMIJ-UHFFFAOYSA-N	174.587	-0.042	0	50	ABAA	
CC[C@H](N)[C@]1(O)CCS(=O)(=O)C1	958527682	DMKMSVACZOFQQE-BQBZGAKWSA-N	193.268	-0.727	0	50	ABAA	
C[C@@H]1OC2(CN)CC1(C(=O)O)C2	1535648316	LYSWUMTXDAQWQR-JADALISFSA-N	171.196	-0.033	0	50	ABAA	
OC1CC(O)CC(O)C1	388461	FSDSKERRNURGGO-UHFFFAOYSA-N	132.159	-0.747	0	50	ABAA	in-vitro
C[C@@H]1C=NNC1=O	100114728	GWYFIIHULJCWMO-GSVOUGTGSA-N	98.105	-0.262	0	50	ABAA	in-vitro
C=CC(=O)N1CC[C@@H](NC(C)=O)C1	160225648	TUZXABWWKWLQBQ-MRVPVSSYSA-N	182.223	-0.091	0	50	ABAA	
C=CC(=O)NC[C@@H]1CN(C)C(=O)O1	166297521	GIGVBBJWVUKSHU-ZCFIWIBFSA-N	184.195	-0.261	0	50	ABAA	
C[C@]1([C@H]2CCCO2)NC(=O)NC1=O	168248675	HGXBGKGIQWSQNS-SVGQVSJJSA-N	184.195	-0.237	0	50	ABAA	
O=C(O)/C=C/C(=O)NCCC(=O)O	1732827	JYXLDXBKFBWKOV-OWOJBTEDSA-N	187.151	-0.782	0	50	ABAA	
NC[C@@H]1CCCNC1	2506576	IPOVLZSJBYKHHU-LURJTMIESA-N	114.192	-0.055	0	50	ABAA	in-vitro
CC1(C)NCCNC1=O	3617595	ZBFIRYWCOIYJDA-UHFFFAOYSA-N	128.175	-0.516	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNCCN1C	21984059	XJZSEVGWLANZJK-ZCFIWIBFSA-N	158.201	-0.937	0	50	ABAA	
O=C(O)[C@H]1[C@H]2COC[C@H]21	100145351	JVRUZPDYVLRYQT-ZXFHETKHSA-N	128.127	-0.037	0	50	ABAA	
CN1C[C@H]2C[C@H]1CN2	102237150	YFDRYBUJCGOYCQ-RITPCOANSA-N	112.176	-0.338	0	50	ABAA	in-vitro
CCN1C[C@@H](N)C1=O	149226885	AHMLETHNIVPEBE-SCSAIBSYSA-N	114.148	-0.824	0	50	ABAA	
CN(C)S(=O)(=O)C1(CN)CC1	259841183	VQXHBKINGYZHCL-UHFFFAOYSA-N	178.257	-0.631	0	50	ABAA	
O[C@H]1[C@H]2CC[C@@H](NC2)[C@H]1O	601012587	PFJYNTUGONXYSQ-BNHYGAARSA-N	143.186	-0.910	0	50	ABAA	
O=S(=O)(O)C1CCNCC1	2516028	UGBJGGRINDTHIH-UHFFFAOYSA-N	165.214	-0.374	0	50	ABAA	in-vitro
C[n+]1cccc(S(C)(=O)=O)c1	8299379	DGDJOHWMRLRGJT-UHFFFAOYSA-N	172.229	-0.085	0	50	ABAA	
CC1(C)CNCCN1	23292456	PIPWSBOFSUJCCO-UHFFFAOYSA-N	114.192	-0.042	0	50	ABAA	in-vitro
Nc1ncc(C(=O)O)o1	38537161	VHGLIMPSBPUNSX-UHFFFAOYSA-N	128.087	-0.045	0	50	ABAA	in-vitro
O=c1[nH]c(=O)c2cc(O)ccc2[nH]1	91692785	MOTVHUMFMLEKPA-UHFFFAOYSA-N	178.147	-0.078	0	50	ABAA	in-vitro
OC[C@@H]1COCC2(CCNCC2)O1	1857783478	SOGLFLYFJHDFMI-MRVPVSSYSA-N	187.239	-0.484	0	50	ABAA	
CC(C)[C@@](O)(CC(=O)O)C(=O)O	389562	BITYXLXUCSKTJS-ZETCQYMHSA-N	176.168	-0.067	0	50	ABAA	in-man,metabolite
CC(C)NCCN	19366727	KDRUIMNNZBMLJR-UHFFFAOYSA-N	102.181	-0.057	0	50	ABAA	in-vitro
C[C@@H](CN)N(C)C	19794303	WNLWBCIUNCAMPH-YFKPBYRVSA-N	102.181	-0.105	0	50	ABAA	in-vitro
CNCCN1CCN(C)CC1	23093809	LZEBHQQBLHMJOG-UHFFFAOYSA-N	157.261	-0.547	0	50	ABAA	in-vitro
O=C(CO)N1CCC[C@]2(CCNC2)C1	67490101	WLLKNEWSSQFMDI-SNVBAGLBSA-N	198.266	-0.419	0	50	ABAA	
O=C(O)c1ccc(=O)n(CCF)n1	129591330	RESGRANGLYHDSL-UHFFFAOYSA-N	186.142	-0.089	0	50	ABAA	
OC1(c2nnn[nH]2)CCOCC1	170617744	ODAWDOIITYAMQO-UHFFFAOYSA-N	170.172	-0.802	0	50	ABAA	in-vitro
O=C1CNCC1(F)F	601013390	QSHXGBXZTMLJHU-UHFFFAOYSA-N	121.086	-0.206	0	50	ABAA	
CC(=O)N[C@H](C)C(=O)O	114138	KTHDTJVBEPMMGL-GSVOUGTGSA-N	131.131	-0.404	0	50	ABAA	endogenous,in-vivo
O=C(O)C/C=C(\CC(=O)O)C(=O)O	13380318	PQFOLJLIMNNJQY-DAFODLJHSA-N	188.135	-0.053	0	50	ABAA	
Cc1nc2c(cnn2C)c(=O)[nH]1	17130308	DMJHUIQXUFMHBF-UHFFFAOYSA-N	164.168	-0.035	0	50	ABAA	
CN(C)C1CNC1	38592878	IRQWCOFOSMREBQ-UHFFFAOYSA-N	100.165	-0.480	0	50	ABAA	in-vitro
C[C@H](N)c1ncnn1C	42383647	OCXIKYJPCILJLE-BYPYZUCNSA-N	126.163	-0.165	0	50	ABAA	in-vitro
O[C@H]1[C@H]2CCC[C@@H](N2)[C@H]1O	208671357	FLWOVMCUSAOPBJ-GBNDHIKLSA-N	143.186	-0.768	0	50	ABAA	
O=C(O)c1cc(C(=O)O)[nH]n1	2597098	YDMVPJZBYSWOOP-UHFFFAOYSA-N	156.097	-0.194	0	50	ABAA	in-vitro
CC(=O)NCCOC(C)=O	4280499	SKPWGBMKZNVXFF-UHFFFAOYSA-N	145.158	-0.314	0	50	ABAA	
COCCc1nn[nH]n1	6385402	UCWIZNWZRQEACB-UHFFFAOYSA-N	128.135	-0.611	0	50	ABAA	in-vitro
NCc1nnc(-c2cnccn2)[nH]1	61843847	BEUATCVZCHWXGR-UHFFFAOYSA-N	176.183	-0.280	0	50	ABAA	
NC[C@@H]1CNCCC12OCCO2	95644178	KUBWCLFVLBAPIE-SSDOTTSWSA-N	172.228	-0.702	0	50	ABAA	
OC[C@@H]1Cn2ccnc2CO1	218374861	RCJCMJGBSTUODK-LURJTMIESA-N	154.169	-0.226	0	50	ABAA	
C[C@H](N)c1nc([C@@H](C)O)n[nH]1	1772771448	DQHIEWSGKAPKBS-IUYQGCFVSA-N	156.189	-0.122	0	50	ABAA	
O=C(O)[C@@]12CCCN1C[C@@H](O)C2	1875307492	NMORVEDBGXFGRD-XPUUQOCRSA-N	171.196	-0.330	0	50	ABAA	
CCc1n[nH]c(N)n1	6820881	ZVWFWIXWMIMWEU-UHFFFAOYSA-N	112.136	-0.051	0	50	ABAA	in-vitro
O[C@@H]1C[C@@H]2CNCCN2C1	39645570	VLVMRQREBYGIBY-RNFRBKRXSA-N	142.202	-0.975	0	50	ABAA	
O=CN1CCC(CO)CC1	50607503	YODDVECJLGSPDW-UHFFFAOYSA-N	143.186	-0.153	0	50	ABAA	
OC[C@@H]1CNCC1(F)F	215135266	KZCQPDDTALRRBM-BYPYZUCNSA-N	137.129	-0.167	0	50	ABAA	
O[C@@H]1[C@@H](O)[C@H]2CCC[C@H]1N2	306234535	FLWOVMCUSAOPBJ-JWXFUTCRSA-N	143.186	-0.768	0	50	ABAA	
Cn1c(C2CC2)nn(CC(=O)O)c1=O	1536221934	NPDUWKVNLWKEBE-UHFFFAOYSA-N	197.194	-0.456	0	50	ABAA	
CNC(=O)NC(C)=O	1683662	XRVHSOXXNQTWAW-UHFFFAOYSA-N	116.120	-0.538	0	50	ABAA	
NC(=O)CCCN1CCCC1=O	4578547	KQLVAZDDYFIGGO-UHFFFAOYSA-N	170.212	-0.126	0	50	ABAA	in-vitro
Cn1cc(N)ccc1=O	19268390	OQHLYZTVUZZSRR-UHFFFAOYSA-N	124.143	-0.033	0	50	ABAA	in-vitro
C[C@]12CCC(=O)N1CCN2	20029325	MMWGHXITWAALJO-SSDOTTSWSA-N	140.186	-0.072	0	50	ABAA	biogenic
Nc1cnc(N2CCOCC2)nc1	20357597	LBLBLSPGRFRXOF-UHFFFAOYSA-N	180.211	-0.105	0	50	ABAA	in-vitro
CSCC(N)=O	21298682	OBENGAMZEGRSIC-UHFFFAOYSA-N	105.162	-0.165	0	50	ABAA	in-vitro
C1C[C@H]2CNC[C@H]2O1	76570258	KUQSQOIIMSDGFF-NTSWFWBYSA-N	113.160	-0.005	0	50	ABAA	in-vitro
CCN1C(=O)C=CC1=O	901367	HDFGOPSGAURCEO-UHFFFAOYSA-N	125.127	-0.069	0	50	ABAA	in-vivo
CCn1cc(N)c(C(N)=O)n1	2558394	KOKWBJQUPVMWDJ-UHFFFAOYSA-N	154.173	-0.416	0	50	ABAA	in-vitro
CCCNC(=O)C(=O)O	19092275	HHQMZOFGKZVJDE-UHFFFAOYSA-N	131.131	-0.403	0	50	ABAA	
CNC1CCS(=O)(=O)CC1	35652058	GZCQKWYJTWFNEX-UHFFFAOYSA-N	163.242	-0.217	0	50	ABAA	in-vitro
O=C1N[C@@H](O)c2ncccc21	39051825	BFURQWSCFPJMCA-ZETCQYMHSA-N	150.137	-0.184	0	50	ABAA	
CCOC(=O)[C@H](C)N	54954749	ROBXZHNBBCHEIQ-BYPYZUCNSA-N	117.148	-0.103	0	50	ABAA	in-vitro
C=CC(=O)N1CC[C@H](NC(C)=O)C1	160225771	TUZXABWWKWLQBQ-QMMMGPOBSA-N	182.223	-0.091	0	50	ABAA	
Cc1cnc2c(n1)C(=O)NC2=O	238489647	KHKIDNHBRDOFOB-UHFFFAOYSA-N	163.136	-0.331	0	50	ABAA	
CC[C@@H](C(=O)O)[C@H](O)C(=O)O	901202	JUCRENBZZQKFGK-DMTCNVIQSA-N	162.141	-0.457	0	50	ABAA	in-vitro
C[C@@H]1NCCN(C)C1=O	15015302	YQJJLFIFLZHBSB-YFKPBYRVSA-N	128.175	-0.564	0	50	ABAA	in-vitro
CNC(=O)[C@H]1C=CCN1	140327686	BALLEEZOOLVFQV-RXMQYKEDSA-N	126.159	-0.740	0	50	ABAA	
Cc1n[nH]c(=O)c2ncn(C)c12	391342	IDKBZYLVJGKYAJ-UHFFFAOYSA-N	164.168	-0.035	0	50	ABAA	
O=C(O)[C@H]1CNC[C@H](O)C1	4202625	OKNUJKFLEDJRTR-RFZPGFLSSA-N	145.158	-0.959	0	50	ABAA	in-vitro
NC[C@H]1CCOC1	12953733	CINJIXGRSTYIHP-RXMQYKEDSA-N	101.149	-0.018	0	50	ABAA	in-vitro
O=S1(=O)CCC(O)CC1	37461734	JABSMKPYEZTJTE-UHFFFAOYSA-N	150.199	-0.444	0	50	ABAA	in-vitro
CN1CCNC(=O)C12CCNCC2	59270556	FNMHSKGSFHEPIN-UHFFFAOYSA-N	183.255	-0.830	0	50	ABAA	
CN1CC[C@]2(CCNC2)C1=O	104453484	MNGHKFUPDAFHRO-QMMMGPOBSA-N	154.213	-0.172	0	50	ABAA	
C[C@@H](C(=O)O)[C@@H]1CCC(=O)N1	146588117	JLIAUXQHFQGOGT-UHNVWZDZSA-N	157.169	-0.014	0	50	ABAA	
C#CC[C@H]1OC(=O)[C@H](C)OC1=O	167308731	RUCSPYCHQRRDIK-NTSWFWBYSA-N	168.148	-0.133	0	50	ABAA	
CCOC(=O)[C@@H]1C(=O)CN(C)C1=O	211310821	TXXLDAVOLUBWFN-ZCFIWIBFSA-N	185.179	-0.793	0	50	ABAA	
NS(=O)(=O)CC[C@@H]1COCCO1	1772715645	CPYBYQOBYNQYJW-ZCFIWIBFSA-N	195.240	-0.920	0	50	ABAA	
COC(=O)[C@H]1CN1	12650100	ZWCVDRJTYFIPIV-GSVOUGTGSA-N	101.105	-0.869	0	50	ABAA	in-vitro
CN1COCN(C)C1=O	34156511	YMJRQFJZXNOLQX-UHFFFAOYSA-N	130.147	-0.085	0	50	ABAA	
N[C@@H](C(=O)O)[C@H]1CCCCN1	39058058	ORPZZYZKWRXDCT-PHDIDXHHSA-N	158.201	-0.460	0	50	ABAA	in-vitro
Nc1cnncc1C(=O)O	39083039	AKPRYFURIIOSPV-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
C1CC(NC2COC2)CCN1	71791876	PMMYTYCNLMSWMU-UHFFFAOYSA-N	156.229	-0.273	0	50	ABAA	
CN[C@@H]1CCN1	75824140	ZGEDXBQLCIFDFK-BYPYZUCNSA-N	86.138	-0.475	0	50	ABAA	
O=C(O)[C@H]1CN2CCC[C@H]2CO1	156118656	NRYMHFYVXHFGIL-NKWVEPMBSA-N	171.196	-0.066	0	50	ABAA	
O=C(O)[C@H]1C[C@H]1C(=O)O	134528	RLWFMZKPPHHHCB-WSOKHJQSSA-N	130.099	-0.208	0	50	ABAA	in-vitro
COC(=O)C(OC)C(=O)OC	164434	ORXJMBXYSGGCHG-UHFFFAOYSA-N	162.141	-0.653	0	50	ABAA	in-vitro
CCNC[C@@H]1CNCCO1	34336353	DLNHSNNDIIJVDE-SSDOTTSWSA-N	144.218	-0.416	0	50	ABAA	
CCOC(=O)c1cncn1N	44560060	LERIOFHGELUHFG-UHFFFAOYSA-N	155.157	-0.226	0	50	ABAA	in-vitro
CNC(=O)c1nc(Cl)n[nH]1	44891240	KAVCFTFVLRFCHM-UHFFFAOYSA-N	160.564	-0.182	0	50	ABAA	in-vitro
C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	100649866	SLINHMUFWFWBMU-CIUDSAMLSA-N	191.271	-0.569	0	50	ABAA	
O=C(O)[C@H]1CCCNS1(=O)=O	950756050	FUDBYCNICNCULO-SCSAIBSYSA-N	179.197	-0.847	0	50	ABAA	
O=C1CC(=O)C2(CCNCC2)N1	1384882309	SAJYQUUZGHZYOU-UHFFFAOYSA-N	168.196	-0.802	0	50	ABAA	
CC1(C)C[C@@H](O)[C@@H](O)CN1	1857779806	NHQSTQLXIVFAEZ-RITPCOANSA-N	145.202	-0.520	0	50	ABAA	
CNC(=O)C(C)C(=O)NC	408028	PRMCBQFBVZGCIA-UHFFFAOYSA-N	144.174	-0.886	0	50	ABAA	
Nn1c(=O)[nH]c2ccccc2c1=O	17744450	NMGODFWGUBLTTA-UHFFFAOYSA-N	177.163	-0.596	0	50	ABAA	in-vitro
CNCc1nncn1C	19090507	VXKNGTCDCIRERB-UHFFFAOYSA-N	126.163	-0.466	0	50	ABAA	in-vitro
COCCNCCN	19732662	FMIQDBOZNIIQMO-UHFFFAOYSA-N	118.180	-0.819	0	50	ABAA	
COC(=O)Cn1cccc(N)c1=O	50445514	AVTCVMQZWVXNJF-UHFFFAOYSA-N	182.179	-0.397	0	50	ABAA	
CC1(C)C(=O)NC[C@H]1N	76572139	SDMORDSHKGMDJC-SCSAIBSYSA-N	128.175	-0.530	0	50	ABAA	in-vitro
C[C@@H]1CO[C@H](CN)CO1	226022228	AWOYJKOKZPRPQJ-PHDIDXHHSA-N	131.175	-0.251	0	50	ABAA	
C[C@@H]1C[C@H](CN)CC(=O)N1	258570134	ROEYHJMEZOXRDA-RITPCOANSA-N	142.202	-0.140	0	50	ABAA	
O=[S@](O)[C@@H]1CCS(=O)(=O)C1	307410178	GOVNUMDIGVKHNW-SCSAIBSYSA-N	184.238	-0.605	0	50	ABAA	
CN1C[C@H]2[C@H](C(=O)O)[C@H]3C[C@H]2[C@H]1[C@H]3N	601012386	DJRITJRETGLJOR-JTMCIWCCSA-N	196.250	-0.406	0	50	ABAA	
CCOC[C@H](O)CO	1757830	LOSWWGJGSSQDKH-RXMQYKEDSA-N	120.148	-0.624	0	50	ABAA	
Cn1cc(CNCCO)cn1	2025585	PNYUPJKMGKFHDO-UHFFFAOYSA-N	155.201	-0.498	0	50	ABAA	
NC(=O)C[C@@H](O)C(F)(F)F	8698324	BISBCYIQXZYLBB-UWTATZPHSA-N	157.091	-0.215	0	50	ABAA	in-vitro
COC(=O)/C=C1\NC(=O)CS1	100282191	YERBFSSSKXIGIJ-GORDUTHDSA-N	173.193	-0.136	0	50	ABAA	
COC(=O)/C=C(/N)C(=O)OC	137776636	OIYDMGCIAJUICI-ONEGZZNKSA-N	159.141	-0.825	0	50	ABAA	
CC1(CO)CNC1	145266635	SOYCFNZZDDLHII-UHFFFAOYSA-N	101.149	-0.412	0	50	ABAA	in-vitro
Cc1nc([C@@H]2CNCCN2)n[nH]1	241301054	LPYSMDISJSPQKL-LURJTMIESA-N	167.216	-0.653	0	50	ABAA	
NCCN1CC(F)C1	606303476	ZVOBAJVTRLDBGM-UHFFFAOYSA-N	118.155	-0.401	0	50	ABAA	
OCCN(CCO)[C@@H]1CCSC1	227168	JGRUAIOTVLKHQX-MRVPVSSYSA-N	191.296	-0.222	0	50	ABAA	
NC(=O)N1CCOCC1	394092	ZKWFSTHEYLJLEL-UHFFFAOYSA-N	130.147	-0.603	0	50	ABAA	
Cn1[nH]c(=O)n(-c2ccccc2)c1=O	6072219	RJNRHWZMHWQLBU-UHFFFAOYSA-N	191.190	-0.136	0	50	ABAA	
CCOCC(=N)N	19090912	TXJURWDJHWXLSC-UHFFFAOYSA-N	102.137	-0.041	0	50	ABAA	in-vitro
CC12CN3CN(C1)CC(C)(C3)C2N	19330046	BUCSFUAMLHKDLP-UHFFFAOYSA-N	181.283	-0.071	0	50	ABAA	biogenic
O[C@H]1C=CC[C@@H]1O	32226586	VQWAZBMRMSMLPG-WHFBIAKZSA-N	100.117	-0.332	0	50	ABAA	
N[C@H]1CCCNC(=O)C1	59563152	VTQGYRVGBASLDF-YFKPBYRVSA-N	128.175	-0.386	0	50	ABAA	in-vitro
OC[C@H]1CC[C@@H]2CNCCN2C1	82228477	IUKDDYAECHPPRM-DTWKUNHWSA-N	170.256	-0.338	0	50	ABAA	
NCCc1cn([C@@H]2CCOC2)nn1	125360030	UZHUSXZEVKJTBC-MRVPVSSYSA-N	182.227	-0.259	0	50	ABAA	
OC1([C@H]2CNCCO2)CC1	211782270	LXMVGQIPGCKDHT-ZCFIWIBFSA-N	143.186	-0.500	0	50	ABAA	
COC(=O)C12C3C4C1C1C2C3C41N	306145637	LIOSPLWZMZDFCM-UHFFFAOYSA-N	177.203	-0.392	0	50	ABAA	
O=C1NCCC2(CNC2)O1	685939376	BIDDAHMNEKGQJD-UHFFFAOYSA-N	142.158	-0.542	0	50	ABAA	
CN1C[C@H](O)CCO1	2325879083	HEWREPBVECMEOC-RXMQYKEDSA-N	117.148	-0.386	0	50	ABAA	
COCCOP(=O)(O)O	3075444	CKIDCAPNNGWMCC-UHFFFAOYSA-N	156.074	-0.258	0	50	ABAA	
CS(=O)(=O)c1nc[nH]n1	6928586	OKDRQEKCXPQPPJ-UHFFFAOYSA-N	147.159	-0.792	0	50	ABAA	
C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1	13508949	HWOZEJJVUCALGB-GSVOUGTGSA-N	181.199	-0.422	0	50	ABAA	endogenous,in-man
COC(=O)C[C@H](N)C(=O)OC	19943560	BYHXBBOSJKPUJL-BYPYZUCNSA-N	161.157	-0.950	0	50	ABAA	in-vitro
CCN[C@@H](C)C(N)=O	20308068	ABRZPTWMDNJLMD-BYPYZUCNSA-N	116.164	-0.530	0	50	ABAA	in-vitro
N[C@@H](C[C@H]1CCOC1)C(=O)O	49688645	OTUZUAJROYEUAS-RITPCOANSA-N	159.185	-0.175	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CCN[C@H]1C(=O)O	169794989	NAUCURGOLKRMOT-NTSWFWBYSA-N	187.195	-0.388	0	50	ABAA	
COC(=O)CNC(C)=O	399511	RFNODQARGNZURK-UHFFFAOYSA-N	131.131	-0.705	0	50	ABAA	in-vitro
CC[C@H](NC(N)=O)C(=O)O	402799	YZKPZSDKMUSSHE-VKHMYHEASA-N	146.146	-0.482	0	50	ABAA	in-vitro
CCC(=O)N[C@H](C)C(=O)O	2030276	INPGLFHHFHOGRM-SCSAIBSYSA-N	145.158	-0.014	0	50	ABAA	in-vitro
CS(=O)(=O)N1CC=CC1	34551439	MYAFMESORGRBTJ-UHFFFAOYSA-N	147.199	-0.182	0	50	ABAA	in-vitro
CN(C)C[C@@]1(O)CCCNC1	67425196	PFNNMDIHGDEFDN-MRVPVSSYSA-N	158.245	-0.338	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1COCC1=O	85223876	BNXOKRMYIMMSKY-YFKPBYRVSA-N	158.153	-0.235	0	50	ABAA	in-vitro
OC[C@@H](O)Cn1cccn1	96868724	VYTMREOTGDDMJC-LURJTMIESA-N	142.158	-0.764	0	50	ABAA	
NC(=O)C1CCS(=O)(=O)CC1	146191361	XJVCBQQIEWBUJL-UHFFFAOYSA-N	177.225	-0.704	0	50	ABAA	
COC(=O)COC1CN(C(C)=O)C1	212079951	YOBGVHDNOUVKLT-UHFFFAOYSA-N	187.195	-0.593	0	50	ABAA	
C[C@@]1(O)CNCCOC1	219154454	LQIHMRZYVBLDLB-ZCFIWIBFSA-N	131.175	-0.643	0	50	ABAA	
C=CC(=O)N1CC[C@@H](O)[C@@H](O)C1	1776005015	XICIBJJNHNIQMD-RQJHMYQMSA-N	171.196	-0.874	0	50	ABAA	
O=C1NC[C@@H](O)C[C@]12CCOC2	1875358795	KFYZSKFCUOZUOU-XPUUQOCRSA-N	171.196	-0.726	0	50	ABAA	
COC(=O)c1nccnc1N	108965	INCSQLZZXBPATR-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	biogenic,in-vitro
O=C(O)c1nsnc1C(=O)O	1231760	CCKODBHYAPROLJ-UHFFFAOYSA-N	174.137	-0.066	0	50	ABAA	in-vitro
COC(=O)CCC(=O)C(=O)OC	2019783	TXIXSLPEABAEHP-UHFFFAOYSA-N	174.152	-0.318	0	50	ABAA	in-man
COC(=O)[C@@H](NC(=O)CN)C(C)C	5963149	PIYGLVXTSVUKQN-ZETCQYMHSA-N	188.227	-0.741	0	50	ABAA	
N=C1NC(=O)[C@@H](CC(=O)O)S1	9329420	IFUXBSJTQXUMSX-UWTATZPHSA-N	174.181	-0.373	0	50	ABAA	in-vitro
O=C1C[C@@H](CO)CO1	34049572	PVQRPRXBBGDUMX-BYPYZUCNSA-N	116.116	-0.458	0	50	ABAA	in-vitro
O=C1N[C@H]2C=C[C@H]1[C@H]1C=C[C@H]2C(=O)N1	100966306	WYMWYRQOKYYHPS-KVFPUHGPSA-N	190.202	-0.658	0	50	ABAA	
C[C@@H]1C[C@@H](CN)CC(=O)N1	258570126	ROEYHJMEZOXRDA-PHDIDXHHSA-N	142.202	-0.140	0	50	ABAA	
O[C@H]1CNCC2(CCNCC2)C1	1800408392	DSBBXLVLFYTESI-MRVPVSSYSA-N	170.256	-0.290	0	50	ABAA	
C[C@H](O)C(=O)N(C)C	330225	YEBLAXBYYVCOLT-BYPYZUCNSA-N	117.148	-0.545	0	50	ABAA	in-vitro
OCC(F)(F)CO	1665099	AMCKYDINHDOOCB-UHFFFAOYSA-N	112.075	-0.394	0	50	ABAA	in-vitro
N[C@@H](CCCP(=O)(O)O)C(=O)O	1854168	VOROEQBFPPIACJ-BYPYZUCNSA-N	197.127	-0.644	0	50	ABAA	biogenic,in-vivo
N[C@@H](CSCCO)C(=O)O	2525397	MWFRVMDVLYIXJF-BYPYZUCNSA-N	165.214	-0.876	0	50	ABAA	in-vivo
CN1C(=O)[C@@H](CC(=O)O)N(C)C1=O	4312747	QFSPGSOZBQHXNU-SCSAIBSYSA-N	186.167	-0.647	0	50	ABAA	in-vitro
CS(=O)(=O)CC(=O)[C@H]1CCNC1	259769162	PQOZKPSEUQSRAZ-LURJTMIESA-N	191.252	-0.790	0	50	ABAA	
CC(C)[C@@H]1CCN1S(N)(=O)=O	306544479	YGIROUWGBXRIIS-LURJTMIESA-N	178.257	-0.080	0	50	ABAA	
COC(=O)c1cn(C)c(CC(=O)O)n1	670429244	LXDCMBYXTJVMRU-UHFFFAOYSA-N	198.178	-0.166	0	50	ABAA	
N=c1[nH]nc(C(=O)NCC2CC2)o1	1875309624	FTTVQQQCEPYTMD-UHFFFAOYSA-N	182.183	-0.378	0	50	ABAA	
C=CC(=O)N[C@H](CO)c1ccnn1C	1875375319	ZMDYFRQNKQJTJE-SSDOTTSWSA-N	195.222	-0.244	0	50	ABAA	
CCCn1nnnc1N	1462461	RUCUYFVAKOESSN-UHFFFAOYSA-N	127.151	-0.335	0	50	ABAA	
CN1CCN(C(=O)[C@@H]2CCCN2)CC1	4298634	FXYNRDLXGBFSTB-VIFPVBQESA-N	197.282	-0.488	0	50	ABAA	
O=c1[nH]c(O)nc2cc[nH]c12	23529029	BSRITDQWGPSXPQ-UHFFFAOYSA-N	151.125	-0.043	0	50	ABAA	in-vitro
c1nc2n(n1)CCNC2	26894602	DXJKRLHHCGXHMB-UHFFFAOYSA-N	124.147	-0.619	0	50	ABAA	in-vitro
CNc1ncccc1S(N)(=O)=O	39054030	FBNCTODTRBQOIA-UHFFFAOYSA-N	187.224	-0.229	0	50	ABAA	
O=C(O)[C@H]1CCCNC1=O	39218873	HQSIETYOWKHBCH-BYPYZUCNSA-N	143.142	-0.403	0	50	ABAA	in-vitro
OCc1c[nH]nc1CO	78685024	ARAOJJZYLIJJKT-UHFFFAOYSA-N	128.131	-0.606	0	50	ABAA	
CCn1c(N)c(Cl)c(=O)[nH]c1=O	167731408	VTKHDTVLCWWNAE-UHFFFAOYSA-N	189.602	-0.208	0	50	ABAA	
CC(C)OC(=O)c1nc(N)n[nH]1	143184	AJAVMVQLHPWYBA-UHFFFAOYSA-N	170.172	-0.048	0	50	ABAA	
COC(=O)C[C@@H](C)O	164685	LDLDJEAVRNAEBW-SCSAIBSYSA-N	118.132	-0.070	0	50	ABAA	endogenous,in-man
OC[C@H]1CC[C@@H]1CO	1721654	GAADRFVRUBFCML-PHDIDXHHSA-N	116.160	-0.003	0	50	ABAA	
CN(C)C(=S)NN	6371802	FCPHVJQWZFNNKD-UHFFFAOYSA-N	119.193	-0.704	0	50	ABAA	in-vitro
OC[C@@H]1CCC[C@@H]2CNCCN12	39113803	ITBZIIRMASQCRM-BDAKNGLRSA-N	170.256	-0.195	0	50	ABAA	
COC(=O)c1cc2n(n1)CCNC2=O	72194382	CGSWPPZECJHSON-UHFFFAOYSA-N	195.178	-0.587	0	50	ABAA	in-vitro
OCC1[C@H]2CNC[C@H]1C2	101715493	FXHPICDADPQABN-PHDIDXHHSA-N	127.187	-0.166	0	50	ABAA	
COC(=O)C[C@H]1CN(C)CCN1C	144689232	XLMYHYKCLLWTGH-QMMMGPOBSA-N	186.255	-0.205	0	50	ABAA	
CO[C@@H]1COC[C@H]1n1cc(CN)nn1	225520009	DIFOQOVHIIKTLT-HTQZYQBOSA-N	198.226	-0.677	0	50	ABAA	
O[C@@H]1[C@@H]2C[C@@H]3[C@@H]4C[C@@H]([C@H](N2)[C@@H]4O)[C@H]13	238855672	SMBLQMUYHKLTGT-XZMUKCQDSA-N	181.235	-0.666	0	50	ABAA	in-vitro
Nc1nnc(C2CNC2)o1	258558320	QEAMIJXJRCJVDF-UHFFFAOYSA-N	140.146	-0.661	0	50	ABAA	
O=C1CC[C@H](CO)O1	389635	NSISJFFVIMQBRN-SCSAIBSYSA-N	116.116	-0.316	0	50	ABAA	in-vitro
CNC(=O)C[C@H](C)NC	33414672	ZPVCSLQZDVRAPF-YFKPBYRVSA-N	130.191	-0.270	0	50	ABAA	
CC1(C)C[C@@H](CO)NC1=O	34742090	LAPMHIATPBRNHT-YFKPBYRVSA-N	143.186	-0.107	0	50	ABAA	
Nc1n[nH]c(/C=C\C(=O)O)n1	74934363	HVRJDTMDBMALKV-UPHRSURJSA-N	154.129	-0.515	0	50	ABAA	
OC[C@@H]1CC[C@H]1O	147085990	VSYWGNKHUGJYOX-CRCLSJGQSA-N	102.133	-0.250	0	50	ABAA	
OCCN1CC2(COC2)C1	205335683	BYZTUEFZDFUKGN-UHFFFAOYSA-N	143.186	-0.689	0	50	ABAA	
CCOC(=O)[C@@H]1CNC[C@H]1OC	261129839	LFWULXIJRFIGSH-RNFRBKRXSA-N	173.212	-0.216	0	50	ABAA	
C[C@@H]1NCC[C@H]1N1CC[C@H](O)C1	601012659	XGFYCSJPRILFPG-XHNCKOQMSA-N	170.256	-0.197	0	50	ABAA	
O=C1CSC[C@@H](C(=O)O)N1	259584	ZCITVSIKDJSWSS-VKHMYHEASA-N	161.182	-0.697	0	50	ABAA	in-vitro
OCCCOCCCO	1585029	SZXQTJUDPRGNJN-UHFFFAOYSA-N	134.175	-0.232	0	50	ABAA	in-vitro
O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1	1728796	CJSMOECOKYPHSC-RFZPGFLSSA-N	172.136	-0.249	0	50	ABAA	in-vitro
O=C1C=CCC(=O)NC(=S)N1	5612767	FWIBCIZSSDQPBR-UHFFFAOYSA-N	170.193	-0.536	0	50	ABAA	
NC(=S)NNC(=S)S	16911639	WGXQCZBJLRYCHG-UHFFFAOYSA-N	167.284	-0.461	0	50	ABAA	
O=C(O)CCn1cccnc1=O	22219108	PDNNEAGDLZTHOG-UHFFFAOYSA-N	168.152	-0.282	0	50	ABAA	in-vitro
CC[C@@H](N)C(=O)NC	33414667	ZHOQLXVRCKUUQZ-SCSAIBSYSA-N	116.164	-0.530	0	50	ABAA	in-vitro
Cn1ccnc1CNN	40539529	LQXHNBIVLOIELR-UHFFFAOYSA-N	126.163	-0.617	0	50	ABAA	in-vitro
OC[C@@H]1C[C@@H](F)CN1	72208624	GDLHZOVMBZPGEL-UHNVWZDZSA-N	119.139	-0.321	0	50	ABAA	
O=S1(=O)OC[C@H]2CCCN21	81135561	WFFHPXGNIIMFHE-RXMQYKEDSA-N	163.198	-0.274	0	50	ABAA	
C[C@H](C(N)=O)N1C[C@@H]2CN(C)C[C@@H]2C1	705626378	PYWAYCWAMGOWRO-HLTSFMKQSA-N	197.282	-0.646	0	50	ABAA	
COC(=O)C1=NO[C@@](C)(CN)C1	1772717311	RJKRPQBWDFWDPC-SSDOTTSWSA-N	172.184	-0.347	0	50	ABAA	
CC1(CS(C)(=O)=O)CNC1	1775955564	FOTZHUMXRQTIDJ-UHFFFAOYSA-N	163.242	-0.360	0	50	ABAA	
CC(=O)NCCCO	2556034	LEICDYOVJNQLTN-UHFFFAOYSA-N	117.148	-0.495	0	50	ABAA	in-vitro
COC(OC)[C@H](C)O	32223725	PRAYXKGWSGUXQK-BYPYZUCNSA-N	120.148	-0.014	0	50	ABAA	
c1cn([C@H]2CCNC2)nn1	34501361	WKTIBPHCHGGVEN-LURJTMIESA-N	138.174	-0.188	0	50	ABAA	in-vitro
CN([C@H]1CCNC1)S(C)(=O)=O	37469652	LBWOLXIOYYVGSI-LURJTMIESA-N	178.257	-0.760	0	50	ABAA	in-vitro
CN1C[C@@H]2C[C@@]2(N)C1	113099718	MNDNHUQXXUMNKO-NTSWFWBYSA-N	112.176	-0.351	0	50	ABAA	
COC(=O)[C@H]1COCC(=O)C1	116531644	AUIRKSUBTADDBW-RXMQYKEDSA-N	158.153	-0.235	0	50	ABAA	
O=C1NCCOC12CC2	200353317	CBPNRBBOXIDXPW-UHFFFAOYSA-N	127.143	-0.335	0	50	ABAA	
O[C@@H]1CC[C@H]2CO[C@H]1O2	307575269	IJPZEVCAPJUVHC-JKUQZMGJSA-N	130.143	-0.117	0	50	ABAA	
O=C(O)[C@@H]1CO[C@@H]2COC[C@@H]21	1772715920	AFUXPHITRMPTGF-HSUXUTPPSA-N	158.153	-0.268	0	50	ABAA	
C[C@@H]1CCN[C@@H]2C(=O)NC[C@H]21	1775955541	CDQYHMRHMXOXPD-VQVTYTSYSA-N	154.213	-0.270	0	50	ABAA	
CN(C)Cc1nnc2n1CCOCC2	2100556707	PVLGPGFEVVWLRJ-UHFFFAOYSA-N	196.254	-0.088	0	50	ABAA	
C[C@H](O)CC(=O)O	901665	WHBMMWSBFZVSSR-VKHMYHEASA-N	104.105	-0.158	0	50	ABAA	endogenous,in-man
Cc1nonc1OCCN	19089725	JKTYRPZDJXJTJT-UHFFFAOYSA-N	143.146	-0.284	0	50	ABAA	in-vitro
O=C(O)CN1C[C@@H](C(=O)O)CC1=O	33506689	OQUYXNFDGIIAES-BYPYZUCNSA-N	187.151	-0.996	0	50	ABAA	
Cn1cnc(C(N)=O)c1	34310940	AWDCMXSTPBEJMX-UHFFFAOYSA-N	125.131	-0.481	0	50	ABAA	in-vitro
Nc1cc(N)c(N)cn1	38530091	CZIIDUIQNLSXOJ-UHFFFAOYSA-N	124.147	-0.172	0	50	ABAA	in-vitro
CS(=O)(=O)n1cc2c(n1)CNC2	114658275	BUJWKBIFOTURDW-UHFFFAOYSA-N	187.224	-0.706	0	50	ABAA	in-vitro
C[C@]1(CO)COC(=O)C1	145241492	QYXNYUCNIBVLMH-LURJTMIESA-N	130.143	-0.068	0	50	ABAA	
C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)NC(=O)[C@H]12	239434103	YZJOSRRYPNJSTL-SPPFEBNGSA-N	179.175	-0.398	0	50	ABAA	
N=c1nc(CCNC(=O)C2CC2)o[nH]1	379574101	JRFDYZCQYZALPL-UHFFFAOYSA-N	196.210	-0.449	0	50	ABAA	
Cc1cc(N)ncc1S(N)(=O)=O	1535543577	CEPVXDPIISDOLL-UHFFFAOYSA-N	187.224	-0.380	0	50	ABAA	
OC[C@H]1CNCC2(CCC2)O1	1772718143	TZDSVBNICIXARE-SSDOTTSWSA-N	157.213	-0.110	0	50	ABAA	
CCOC(=O)[C@H]1C[C@H]1C(=O)NC	1775965283	RAMJKPYBMNXMTN-RITPCOANSA-N	171.196	-0.068	0	50	ABAA	
NNS(=O)(=O)c1ccc(F)cc1	67361	UZSHFUWBHXJQAR-UHFFFAOYSA-N	190.199	-0.022	0	50	ABAA	in-vitro
O=C1O[C@@H]2C=CO[C@H](CO)[C@@H]2O1	4977413	WFLPBXPPOHMBIT-HSUXUTPPSA-N	172.136	-0.205	0	50	ABAA	
C[C@@H]1CS(=O)(=O)C[C@@H]1N	5275398	YYGNWYCWJLWHCR-UHNVWZDZSA-N	149.215	-0.622	0	50	ABAA	
[O-][n+]1cccnc1	6119154	OQZGLXOADHKTDN-UHFFFAOYSA-N	96.089	-0.285	0	50	ABAA	
O=c1cc(N2CCOCC2)cn[nH]1	19093039	ZWPTWKSYFNUPFR-UHFFFAOYSA-N	181.195	-0.394	0	50	ABAA	in-vitro
OCCCCN1CCNCC1	20064320	RTZVLCNTVAXFMJ-UHFFFAOYSA-N	158.245	-0.336	0	50	ABAA	in-vitro
O=S1CCN(CCCO)CC1	21983467	KEFJALLCPHUFNP-UHFFFAOYSA-N	177.269	-0.567	0	50	ABAA	in-vitro
c1n[nH]c(N2CCNCC2)n1	39113436	AAWXOGAYHSEQKR-UHFFFAOYSA-N	153.189	-0.786	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CC[C@H](C(=O)O)NC1	113758777	ZDAGAXAGFIRGGV-PHDIDXHHSA-N	187.195	-0.388	0	50	ABAA	
Cn1nnc2c1NCC[C@H]2C(=O)O	170619271	JFQNURHEPZHBEY-SCSAIBSYSA-N	182.183	-0.201	0	50	ABAA	
O=C1CS(=O)(=O)N2CCCC[C@H]12	1857779470	WSOVXOYOGYNWOX-ZCFIWIBFSA-N	189.236	-0.247	0	50	ABAA	
OC[C@H]1C[C@H]1CO	34255811	SWXDNKVUVKMURJ-SYDPRGILSA-N	102.133	-0.393	0	50	ABAA	
Cn1cnnc1CO	34723020	CIFUFRVSHZKBEO-UHFFFAOYSA-N	113.120	-0.693	0	50	ABAA	in-vitro
NC(=O)c1cc(CCO)[nH]n1	64038045	YEKUHERXGBMWRD-UHFFFAOYSA-N	155.157	-0.957	0	50	ABAA	
OCCCC1CNC1	71863984	BFNCRQNQIOVYBQ-UHFFFAOYSA-N	115.176	-0.022	0	50	ABAA	
CCOC(=O)[C@H]1COCC[C@H]1N	91691990	WMJOASBTWYDSDT-NKWVEPMBSA-N	173.212	-0.087	0	50	ABAA	in-vitro
CN(CC(=O)O)[C@@H]1CCC[C@H]1O	238854285	NIBNFCCQFBSUJN-RNFRBKRXSA-N	173.212	-0.084	0	50	ABAA	in-vitro
Cn1c(CCCO)nc2c1CCNC2	258849772	SLUCERKHKJNXDI-UHFFFAOYSA-N	195.266	-0.009	0	50	ABAA	
Cc1c(N)o[nH][n+]1=O	334157889	CZFBVIQAGJNIDJ-UHFFFAOYSA-N	116.100	-0.587	0	50	ABAA	
NCCCCO	2019709	BLFRQYKZFKYQLO-UHFFFAOYSA-N	89.138	-0.282	0	50	ABAA	in-vivo
COC(=O)C(=O)CC(C)=O	3882590	OMHOEQINEXASKE-UHFFFAOYSA-N	144.126	-0.292	0	50	ABAA	in-vitro
CCOC(=O)c1cnc(N)nc1N	12344004	MANFWSKJPOXKJZ-UHFFFAOYSA-N	182.183	-0.182	0	50	ABAA	in-vitro
COC(=O)c1c(N)ncn1C	95803905	NCLPYUXHVLFESG-UHFFFAOYSA-N	155.157	-0.211	0	50	ABAA	in-vitro
OC[C@H](O)Cn1cccn1	96868725	VYTMREOTGDDMJC-ZCFIWIBFSA-N	142.158	-0.764	0	50	ABAA	
CCn1cnc(CO)n1	142664103	FAGMHKIJASRQSE-UHFFFAOYSA-N	127.147	-0.210	0	50	ABAA	
C1CN[C@H]2CC[C@@H]2N1	166796850	YHUBPQNUZGPHRQ-WDSKDSINSA-N	112.176	-0.290	0	50	ABAA	
OC[C@H]1CNCc2ccnn2C1	307006159	KPXJYSYAKLUERI-ZETCQYMHSA-N	167.212	-0.405	0	50	ABAA	
Cc1nc(CO)ncc1N	1772717890	GEIKFRHQRPSOCN-UHFFFAOYSA-N	139.158	-0.140	0	50	ABAA	
Cc1ncc(CNCC(=O)O)c(=N)[nH]1	2325871034	ZJEQCDJBHCUJJN-UHFFFAOYSA-N	196.210	-0.628	0	50	ABAA	
O[C@H]1CSc2ncnn2C1	219956	NNHMIDOBNAGCQL-SCSAIBSYSA-N	157.198	-0.255	0	50	ABAA	
CN(C)c1ncnc(N)n1	394205	MLIWWBOLVXREMI-UHFFFAOYSA-N	139.162	-0.480	0	50	ABAA	in-vitro
NC[C@@H]1CCNC1	4682893	OQCUGPQOZNYIMV-YFKPBYRVSA-N	100.165	-0.445	0	50	ABAA	
O=C(NC1CC1)c1nc[nH]n1	6865164	FAJGIZOUEWEFOL-UHFFFAOYSA-N	152.157	-0.303	0	50	ABAA	
C[C@H](O)[C@@H](C)[C@@H](N)C(=O)O	14419734	OSCCDBFHNMXNME-MROZADKFSA-N	147.174	-0.585	0	50	ABAA	endogenous,in-man
CCOC(=O)C(N)C(=O)OCC	54009851	WLTCKEHCTUYJGI-UHFFFAOYSA-N	175.184	-0.560	0	50	ABAA	biogenic,in-vitro
COC(=O)c1cnc(CN)nc1	138561672	MGVGTZFTJWPERP-UHFFFAOYSA-N	167.168	-0.278	0	50	ABAA	
O=C1O[B-](F)(F)OC1=O	170177059	CKSNGRFEJKNBMU-UHFFFAOYSA-N	136.826	-0.539	0	50	ABAA	
COC(=O)[C@H]1NCc2ncncc21	718986244	ZUSCOTLANNLYPY-ZETCQYMHSA-N	179.179	-0.206	0	50	ABAA	
COC[C@@H](N)[C@]1(O)CCOC1(C)C	958527699	DXFKFWJHTZFENG-VXNVDRBHSA-N	189.255	-0.110	0	50	ABAA	
Cc1nc(CCN)n[nH]1	51185	FZSOHMVWLBLDDI-UHFFFAOYSA-N	126.163	-0.386	0	50	ABAA	in-vitro
C[C@H](O)CN(C)C[C@H](C)O	1641417	XKQMKMVTDKYWOX-BQBZGAKWSA-N	147.218	-0.320	0	50	ABAA	
C[C@@H](C(=O)O)[C@@H](N)C(=O)O	1677333	LXRUAYBIUSUULX-PWNYCUMCSA-N	147.130	-0.881	0	50	ABAA	endogenous,in-vitro
N[C@H]1CCS(=O)(=O)C1	3865122	OVKIDXBGVUQFFC-BYPYZUCNSA-N	135.188	-0.868	0	50	ABAA	in-vitro
CNC(=O)NCCN1CCCC1=O	4009057	RHLDHAUSBAYWCB-UHFFFAOYSA-N	185.227	-0.462	0	50	ABAA	biogenic
Nc1nc2ncc(C=O)nc2c(=O)[nH]1	13525580	LLJAQDVNMGLRBD-UHFFFAOYSA-N	191.150	-0.892	0	50	ABAA	in-vitro,metabolite
Nc1n[nH]c(N2CCOCC2)n1	13545053	BPOWERXZKXCBFE-UHFFFAOYSA-N	169.188	-0.777	0	50	ABAA	in-vitro
COC(=O)C1CNC1	21297168	WGEYNHXHVVYOSK-UHFFFAOYSA-N	115.132	-0.621	0	50	ABAA	in-vitro
N=C(N)SCCS(=O)(=O)O	22198851	LTHWZZOUNJCHES-UHFFFAOYSA-N	184.242	-0.499	0	50	ABAA	in-vitro
O=C1NC[C@@H]2CNCC[C@@H]12	25877708	XLHNWTSCXPCOMK-NTSWFWBYSA-N	140.186	-0.658	0	50	ABAA	
CC(C)(C)OC(=O)NC[C@H](O)CN	38973814	LZNOKWJGNPKUSE-ZCFIWIBFSA-N	190.243	-0.169	0	50	ABAA	
Nc1nc(C(=O)NC2CC2)n[nH]1	55163873	JQLPBNDUSPMBCQ-UHFFFAOYSA-N	167.172	-0.721	0	50	ABAA	in-vitro
Cc1nn(-c2nnn[nH]2)c(C)c1N	67425328	QNWQRSZSZSQRJK-UHFFFAOYSA-N	179.187	-0.416	0	50	ABAA	
CN(C)C(=N)N	100020027	SWSQBOPZIKWTGO-UHFFFAOYSA-N	87.126	-0.559	0	50	ABAA	in-vitro
NC(=O)[C@H]1CCCCN1O	206267317	DATNNHYYNQOZPN-RXMQYKEDSA-N	144.174	-0.285	0	50	ABAA	
O[C@H]1CNCC1(F)F	220106360	BYLFAFMPLXFJDF-VKHMYHEASA-N	123.102	-0.414	0	50	ABAA	in-vitro
O=C1NN[C@@H]2C=C([N+](=O)[O-])C=C[C@@H]12	252492239	MGKCSCRXZRIECA-PHDIDXHHSA-N	181.151	-0.664	0	50	ABAA	
NCCn1nnc2ccsc2c1=O	307671670	ULQSUGQPQVHCFU-UHFFFAOYSA-N	196.235	-0.188	0	50	ABAA	
CNS(=O)(=O)N(C)C	8205046	BKJVBHJVNBHTTA-UHFFFAOYSA-N	138.192	-0.988	0	50	ABAA	in-vitro
Nc1cc(N)nc(N2CCOCC2)n1	8733482	LFNINLGZOWXWNB-UHFFFAOYSA-N	195.226	-0.522	0	50	ABAA	in-vitro
NCCCCC[C@H](N)C(=O)O	13507038	NMDDZEVVQDPECF-LURJTMIESA-N	160.217	-0.083	0	50	ABAA	
CC(C)NC(=O)CN[C@@H](C)CCO	65386224	VMZYZECKJXGCBF-QMMMGPOBSA-N	188.271	-0.129	0	50	ABAA	
COC(=O)c1nc(C)n(C)n1	202386581	BSJWCRCBCVCTAG-UHFFFAOYSA-N	155.157	-0.090	0	50	ABAA	
CC(C)OC[C@H](N)[C@@]1(O)CCOC1	958528298	LXUZBAUMAUPFAB-DTWKUNHWSA-N	189.255	-0.110	0	50	ABAA	
N=S1(=O)CCN(CC(=O)O)CC1	1857783676	OKIBLGSQJLJEOP-UHFFFAOYSA-N	192.240	-0.567	0	50	ABAA	
O=C1CC[C@H](C(=O)O)CN1	12343438	LWZUSLUUMWDITR-BYPYZUCNSA-N	143.142	-0.403	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CNC(=O)C1	12650388	QWMPXTNXXREMCK-RXMQYKEDSA-N	157.169	-0.314	0	50	ABAA	
CCS(=O)(=O)CC(=O)O	19092487	XTKCDFOXCDJUGE-UHFFFAOYSA-N	152.171	-0.494	0	50	ABAA	in-vitro
OC[C@@H](O)[C@H]1CCCCO1	118490773	WACNBTTVEACMTI-RNFRBKRXSA-N	146.186	-0.091	0	50	ABAA	
O[C@H]1C[C@H]2CNC[C@H]2C[C@H]1O	211108137	DRMYYXZTYHVCSQ-KVFPUHGPSA-N	157.213	-0.662	0	50	ABAA	
COC(=O)C1=C(N)C(C)(C)OC1=O	225521421	UDDPIFFEEBTGCP-UHFFFAOYSA-N	185.179	-0.292	0	50	ABAA	
CSCC[C@H](NC=O)C(=O)O	1529464	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	177.225	-0.061	0	50	ABAA	endogenous,in-vivo
CCC[C@H]1NC(=O)NC1=O	2169633	BIFASJFFCIDWDC-SCSAIBSYSA-N	142.158	-0.006	0	50	ABAA	in-vitro
O=C(O)[C@H]1COCCN1	4202319	JUNOWSHJELIDQP-SCSAIBSYSA-N	131.131	-0.941	0	50	ABAA	in-vitro
O=C(O)[C@H]1CNCCO1	4204043	FYCRNRZIEVLZDO-SCSAIBSYSA-N	131.131	-0.941	0	50	ABAA	in-vitro
C[C@H]1CNc2[nH]c(N)nc(=O)c2N1	13508950	HWOZEJJVUCALGB-VKHMYHEASA-N	181.199	-0.422	0	50	ABAA	endogenous,in-man
O=C(O)[C@]12CNC[C@H]1C2	32629512	QQIIAWMFVLXMES-INEUFUBQSA-N	127.143	-0.320	0	50	ABAA	in-vitro
N[C@@H]1CCN(C(=O)C2CCOCC2)C1	50228266	DWEFNCDGSDYVGA-SECBINFHSA-N	198.266	-0.027	0	50	ABAA	
NCc1cc(N)ncn1	72267026	HPZBMZFZIAACAU-UHFFFAOYSA-N	124.147	-0.483	0	50	ABAA	in-vitro
O=C1OCc2nonc21	116085382	HTBHBWVPYXTMLM-UHFFFAOYSA-N	126.071	-0.260	0	50	ABAA	
N[C@@]12CCC[C@@H]1CS(=O)(=O)C2	1857782179	UFBOUFAWKIWYGP-RNFRBKRXSA-N	175.253	-0.088	0	50	ABAA	
O=C(O)CCO	895452	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	90.078	-0.547	0	50	ABAA	endogenous,in-man
CNCC(=O)N1CCOCC1	3399169	BHUKCEYZKFAGEY-UHFFFAOYSA-N	158.201	-0.935	0	50	ABAA	in-vitro
COC(=O)/C=C(\N)CC(=O)OC	16022335	CIDSYVVJNVVERM-HYXAFXHYSA-N	173.168	-0.435	0	50	ABAA	
Cn1ncc(C(=O)O)c1N	19850925	NVRCXLPKLCKSSN-UHFFFAOYSA-N	141.130	-0.300	0	50	ABAA	in-vitro
NC1=NN=C(C(=O)O)CS1	25173253	LKJUCGFYGSUJQN-UHFFFAOYSA-N	159.170	-0.512	0	50	ABAA	in-vitro
CN1CC[C@H]1CN	95743184	QVSTZIIJZBVKNK-YFKPBYRVSA-N	100.165	-0.351	0	50	ABAA	
Cn1c(N)nc2c(N)ncnc21	168470498	CZBCMULDJNWWIY-UHFFFAOYSA-N	164.172	-0.472	0	50	ABAA	
CC(=O)NCCC(=O)O	399128	LJLLAWRMBZNPMO-UHFFFAOYSA-N	131.131	-0.403	0	50	ABAA	in-vitro
C=CC(N)=O	901075	HRPVXLWXLXDGHG-UHFFFAOYSA-N	71.079	-0.342	0	50	ABAA	endogenous,in-man
CC[C@@H](O)C(=O)O	1693559	AFENDNXGAFYKQO-GSVOUGTGSA-N	104.105	-0.158	0	50	ABAA	endogenous,in-man
N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21	3824390	VTAARTQTOOYTES-RGDLXGNYSA-N	185.179	-0.491	0	50	ABAA	investigational
COc1cn(CCO)c(CO)cc1=O	71773987	NIMMBITVCKIYNM-UHFFFAOYSA-N	199.206	-0.659	0	50	ABAA	
CC1(C)COC(=O)[C@H]1O	155362	SERHXTVXHNVDKA-SCSAIBSYSA-N	130.143	-0.070	0	50	ABAA	biogenic,in-man
O=C(O)CC(O)CC(=O)O	2556454	ZQHYXNSQOIDNTL-UHFFFAOYSA-N	148.114	-0.703	0	50	ABAA	endogenous,in-man
NCCNC(=S)S	22911737	NJGRNRAXMBFJJY-UHFFFAOYSA-N	136.245	-0.251	0	50	ABAA	in-vitro
CN1CC[C@H](O)[C@H](C(=O)O)C1	39060281	MHUFHLAYWGDGHK-RITPCOANSA-N	159.185	-0.616	0	50	ABAA	
c1nc(CN2CCNCC2)n[nH]1	51658946	SZIIDHOJJHWLHH-UHFFFAOYSA-N	167.216	-0.790	0	50	ABAA	
COC(=O)c1cn(C)nc1N	82406771	BQKHGDZEUNUQCP-UHFFFAOYSA-N	155.157	-0.211	0	50	ABAA	
CC1(C)CN2C[C@H](O)C[C@H]2CN1	96675736	GSRJXURYOCRQJO-JGVFFNPUSA-N	170.256	-0.197	0	50	ABAA	
CC1=NNC(=O)[C@H]1CCC(=O)O	100002188	QXCDEFDXIXQKDJ-YFKPBYRVSA-N	170.168	-0.027	0	50	ABAA	in-vitro
O=S1(=O)CC[C@@H]1CO	211689753	CWXOPOOCNNCTQQ-SCSAIBSYSA-N	136.172	-0.834	0	50	ABAA	
O=C1NCCCNC12CC2	685944053	BOCOYDXESPMHEG-UHFFFAOYSA-N	140.186	-0.372	0	50	ABAA	
CC(=O)N1C[C@H]2CNC[C@@]2(CO)C1	1772711798	GFKRCUNGVWSUJM-BDAKNGLRSA-N	184.239	-0.953	0	50	ABAA	
CC(=O)NC1CCNCC1	1346172	YLWUSMHZABTZGP-UHFFFAOYSA-N	142.202	-0.126	0	50	ABAA	in-vitro
C[S@](=O)CC[C@H](N)C(=O)O	1529567	QEFRNWWLZKMPFJ-ZXPFJRLXSA-N	165.214	-0.833	0	50	ABAA	endogenous,in-man
CN1C(=O)CC[C@@H]1O	2526864	RMBHYULORNYSOB-BYPYZUCNSA-N	115.132	-0.443	0	50	ABAA	in-vitro
O=c1cn[nH]c(=S)[nH]1	8100917	HZPZCLDCTLLJTF-UHFFFAOYSA-N	129.144	-0.173	0	50	ABAA	in-vitro
O=C(CO)NC1CC1	11638813	CDMWWSWVOOAADG-UHFFFAOYSA-N	115.132	-0.743	0	50	ABAA	
O=S1(=O)CC[C@@H](NO)C1	19087770	NHXXQVLCEBOADI-SCSAIBSYSA-N	151.187	-0.848	0	50	ABAA	
CN1CC[C@H](N)C1	19737037	UNHOPMIDKWXFMF-YFKPBYRVSA-N	100.165	-0.351	0	50	ABAA	in-vitro
C[C@@H](C(=O)O)N1CCN(C)CC1	19822133	LZRLSYGKEOASIP-ZETCQYMHSA-N	172.228	-0.293	0	50	ABAA	in-vitro
O=C(O)C[C@H]1COCCO1	28714545	FWFUSMMVFVVERM-YFKPBYRVSA-N	146.142	-0.124	0	50	ABAA	in-vitro
O=C1NCC[C@@H]1CO	39269932	PMVLHRHRTOBBHS-SCSAIBSYSA-N	115.132	-0.885	0	50	ABAA	
COC(=O)c1ccc(=O)n(C)n1	88191183	MLOCOCULIFZPTB-UHFFFAOYSA-N	168.152	-0.433	0	50	ABAA	in-vitro
N[C@H]1C[C@H](CO)C1	101787541	BMCBDSKJVXYMJF-SYDPRGILSA-N	101.149	-0.284	0	50	ABAA	
O=S(O)OS(=O)O	238882203	CSABAZBYIWDIDE-UHFFFAOYSA-N	146.145	-0.724	0	50	ABAA	
CC(=O)n1cc(C)c(=O)[nH]c1=O	11019	YBXJEAPQVULNKE-UHFFFAOYSA-N	168.152	-0.495	0	50	ABAA	biogenic
CCN1C(=O)N[C@H]2[C@H]1N(C)C(=O)N2C	184463	VPXVBQVDLDSKPV-RITPCOANSA-N	198.226	-0.319	0	50	ABAA	
OCc1ncc[nH]1	2509361	ZOMATQMEHRJKLO-UHFFFAOYSA-N	98.105	-0.098	0	50	ABAA	in-vitro
CS(=O)(=O)N[C@H]1CCCNC1	19265864	DHGIQFYIIZOGKF-LURJTMIESA-N	178.257	-0.712	0	50	ABAA	in-vitro
CCc1n[nH]c(=O)o1	34283408	FOOOCOAXYKESPO-UHFFFAOYSA-N	114.104	-0.075	0	50	ABAA	in-vitro
COC[C@H]1CNCCO1	34410862	ZPELJYYPPKJKBE-ZCFIWIBFSA-N	131.175	-0.379	0	50	ABAA	in-vitro
C[C@H]1CNC[C@@H]1CO	66339078	YOUDCFZQKXTNCC-NTSWFWBYSA-N	115.176	-0.166	0	50	ABAA	
O=C1NC2(CCC2)C2(CNC2)O1	1535644618	JNVLXVNESVAOAU-UHFFFAOYSA-N	168.196	-0.009	0	50	ABAA	
COC(=O)[C@@H](N)Cc1cn(C)cn1	2561049	PQEAVIKJSKOOHN-ZETCQYMHSA-N	183.211	-0.537	0	50	ABAA	in-vitro
COC(=O)C1(CN)CCOCC1	12650248	VJTUCQHBOFWNQT-UHFFFAOYSA-N	173.212	-0.085	0	50	ABAA	
O=C1CCN[C@H](C(=O)O)C1	14620026	UAISREBYDOFHJY-YFKPBYRVSA-N	143.142	-0.608	0	50	ABAA	in-vitro
N[C@H](CO)[C@@H]1CCOC1	26896516	BYHDMZFKZJRAOH-PHDIDXHHSA-N	131.175	-0.658	0	50	ABAA	in-vitro
COC(=O)[C@]12CNC[C@H]1COC2	110915826	ZTNCDZHEPMKBIQ-XPUUQOCRSA-N	171.196	-0.605	0	50	ABAA	
CC(O)(CC(=O)O)CC(=O)O	1669	NPOAOTPXWNWTSH-UHFFFAOYSA-N	162.141	-0.313	0	50	ABAA	endogenous,in-man
O=S(=O)(O)[C@H](O)c1ccncc1	6500241	LQGYKYJLWSWUAR-LURJTMIESA-N	189.192	-0.040	0	50	ABAA	
N[C@H](CO)[C@H]1CCOC1	26896518	BYHDMZFKZJRAOH-NTSWFWBYSA-N	131.175	-0.658	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C[C@H]1C(=O)O	39240023	IRRAJLZEAOBJIV-QWWZWVQMSA-N	144.126	-0.120	0	50	ABAA	in-vitro
NNCc1ncccn1	54458745	ZHDAAYNONOJQLC-UHFFFAOYSA-N	124.147	-0.560	0	50	ABAA	
COC(=O)[C@@H]1CC[C@H](CN)O1	87044862	MBSKYHMHHOPMFX-RITPCOANSA-N	159.185	-0.334	0	50	ABAA	in-vitro
N[C@H]1C[C@@H](O)C1	100025497	JLUZCHOYSPEHES-JPYJGEKTSA-N	87.122	-0.532	0	50	ABAA	
O=S1(=O)CCC2(CNC2)C1	212119117	KSMLNAGILMYLTP-UHFFFAOYSA-N	161.226	-0.606	0	50	ABAA	
O=C1C[C@H](CO)C2(CCOCC2)CN1	307510537	WBGWDHOMJHNFKE-MRVPVSSYSA-N	199.250	-0.088	0	50	ABAA	
CC(=O)N1C[C@@H]2CNC[C@@]2(CO)C1	1772711814	GFKRCUNGVWSUJM-IUCAKERBSA-N	184.239	-0.953	0	50	ABAA	
NC[C@@H]1C[C@H](CC(=O)O)CO1	1772716914	GVPBPGUPXLOORE-RITPCOANSA-N	159.185	-0.175	0	50	ABAA	
CN(C)C=O	901648	ZMXDDKWLCZADIW-UHFFFAOYSA-N	73.095	-0.296	0	50	ABAA	in-man,metabolite
CCOC(=O)[C@H](C)S(=O)(=O)O	1711565	UMCNPUBGDLSUEW-BYPYZUCNSA-N	182.197	-0.174	0	50	ABAA	
O=C1CCCN1	14684428	HNJBEVLQSNELDL-UHFFFAOYSA-N	85.106	-0.104	0	50	ABAA	endogenous,in-man
Cn1cnnc1N	16977393	UQUDZKOREXYFDJ-UHFFFAOYSA-N	98.109	-0.603	0	50	ABAA	in-vitro
CCNC(=O)C(=O)O	20204737	DXRIITVFSTUKPW-UHFFFAOYSA-N	117.104	-0.793	0	50	ABAA	
C[C@H]1CNC[C@@H](C)N1	38193751	IFNWESYYDINUHV-OLQVQODUSA-N	114.192	-0.044	0	50	ABAA	in-vitro
O=C1CC=NN1	100003530	ZRHUHDUEXWHZMA-UHFFFAOYSA-N	84.078	-0.508	0	50	ABAA	
O=C(O)COc1ccc[nH]c1=O	231146914	DZXNMWJYTCLDJA-UHFFFAOYSA-N	169.136	-0.162	0	50	ABAA	
C=CC(=O)NC1CN(C(C)=O)C1	307211240	SMGSNTJOAKBWGB-UHFFFAOYSA-N	168.196	-0.481	0	50	ABAA	
COC[C@H](N)C1(O)CCOCC1	958528379	QKKIQNJAYZXSDK-ZETCQYMHSA-N	175.228	-0.498	0	50	ABAA	
O=C1CCNC1	1663841	QGKLPGKXAVVPOJ-UHFFFAOYSA-N	85.106	-0.451	0	50	ABAA	in-vitro
CC(=O)N[C@H](C(N)=O)C(C)C	2572078	WEHJKQHCMGQEEF-LURJTMIESA-N	158.201	-0.368	0	50	ABAA	in-vitro
NC(=S)CN1CCOC1=O	3615983	WHJKRMRYZLBIRT-UHFFFAOYSA-N	160.198	-0.275	0	50	ABAA	
NCCOCCC(=O)O	34302607	ZCQVVSMJNBNDAQ-UHFFFAOYSA-N	133.147	-0.564	0	50	ABAA	
O=C1CN2CC[C@H]1C2	34539557	VZPRMKOCTSUHCR-YFKPBYRVSA-N	111.144	-0.109	0	50	ABAA	in-vitro
C[C@@H](O)CON	66345665	NDJYVTLJWDGQGL-GSVOUGTGSA-N	91.110	-0.743	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNCCCN1C	67425143	WZFVSCWQYVPHQO-ZETCQYMHSA-N	172.228	-0.547	0	50	ABAA	
CC(C)(O)[C@H]1COCCN1	211301175	YVDRXWWGPUDHIF-ZCFIWIBFSA-N	145.202	-0.254	0	50	ABAA	
CN1C(=O)N[C@H](C2CCNCC2)C1=O	307655271	WUKOPLAKXLVZJD-SSDOTTSWSA-N	197.238	-0.464	0	50	ABAA	
O=C1NC[C@]12CCCOC2	675050301	OWUAAJPDYLEQLJ-ZETCQYMHSA-N	141.170	-0.087	0	50	ABAA	
COCCN1C(=O)N(C)CC12CNC2	1384881672	DQFOXYNXXYNSRE-UHFFFAOYSA-N	199.254	-0.658	0	50	ABAA	
CC(C)[C@H](NC(=O)CN)C(=O)O	1730674	STKYPAFSDFAEPH-LURJTMIESA-N	174.200	-0.830	0	50	ABAA	endogenous,in-man
OCCn1ccnc1	8294942	AMSDWLOANMAILF-UHFFFAOYSA-N	112.132	-0.125	0	50	ABAA	in-vitro
O[C@H]1CNC[C@H]1N1CCCCC1	82524065	PPWZAEGLDMHZFI-BDAKNGLRSA-N	170.256	-0.195	0	50	ABAA	
CN1C(=O)CCC[C@@H]1CN	84426329	UZROTGQLNCFZQP-ZCFIWIBFSA-N	142.202	-0.044	0	50	ABAA	in-vitro
[O-][n+]1cccc(CO)c1	1683	LQYJAVWWKTWWKN-UHFFFAOYSA-N	125.127	-0.188	0	50	ABAA	world
CCC[C@@H](O)[C@H](O)CO	388722	XYXCXCJKZRDVPU-PHDIDXHHSA-N	134.175	-0.499	0	50	ABAA	
CC(=O)N1CCOCC1	404270	KYWXRBNOYGGPIZ-UHFFFAOYSA-N	129.159	-0.135	0	50	ABAA	in-vitro
O=Cc1cc(=O)nc[nH]1	17301481	NHCWPYTVOAKGHW-UHFFFAOYSA-N	124.099	-0.418	0	50	ABAA	in-vitro
CC(=O)N1CCC(=O)C1	79436774	QKDFXHZLODLGER-UHFFFAOYSA-N	127.143	-0.192	0	50	ABAA	in-vitro
CN1C[C@@H]2CCCN2C(=O)C1=O	225502579	YYMOBDGJJPHORV-LURJTMIESA-N	168.196	-0.551	0	50	ABAA	
C[C@H](C(=O)O)[C@H](N)C(=O)O	901781	LXRUAYBIUSUULX-HRFVKAFMSA-N	147.130	-0.881	0	50	ABAA	endogenous,in-vivo
O=C(NCCO)c1cccnc1	1665473	SJZLOWYUGKIWAK-UHFFFAOYSA-N	166.180	-0.196	0	50	ABAA	in-vitro
CCC[C@H](N)C(N)=O	2047540	UZRUKLJLGXLGDM-BYPYZUCNSA-N	116.164	-0.401	0	50	ABAA	
N[C@@H]1C=C[C@H](CO)C1	2382589	UXKZFJDNFBNQHE-NTSWFWBYSA-N	113.160	-0.118	0	50	ABAA	
C[C@H](CO)CN1CCOCC1	12383498	YZQLKGGGHTXJDE-QMMMGPOBSA-N	159.229	-0.053	0	50	ABAA	in-vitro
CN1CCC[C@@H](N)C1=O	34425126	PSQIHNMCKXPRQQ-RXMQYKEDSA-N	128.175	-0.434	0	50	ABAA	in-vitro
CO[C@@H]1C[C@H]2CNCCN2C1	39080927	ATHHKQMHRWUULC-JGVFFNPUSA-N	156.229	-0.321	0	50	ABAA	
CN1C[C@H]2CN[C@H]2C1	95743004	VQUMPQLXULUHIT-RITPCOANSA-N	112.176	-0.480	0	50	ABAA	
Cn1c(N)c(N=O)c(=O)n(C)c1=O	100018473	MGBDANYXBKROBW-UHFFFAOYSA-N	184.155	-0.936	0	50	ABAA	in-vitro
O=C1C[C@@]2(CCCNC2)N1	133004320	UWHZBGWQPZJOSL-SSDOTTSWSA-N	140.186	-0.372	0	50	ABAA	
COC(=O)[C@@H]1CCNC[C@H]1C(=O)O	215523155	HBFJONFOVAQJER-PHDIDXHHSA-N	187.195	-0.530	0	50	ABAA	
O=C(O)[C@]12CCOC[C@@H]1CNC2	307183985	QESITGGBKKRCDP-XPUUQOCRSA-N	171.196	-0.303	0	50	ABAA	
COC(=O)[C@@]1(C)CO1	4975998	OSYXXQUUGMLSGE-RXMQYKEDSA-N	116.116	-0.052	0	50	ABAA	
NCC(=O)N1CCCC1	8700980	SJNAQBNIUKINQH-UHFFFAOYSA-N	128.175	-0.433	0	50	ABAA	in-vitro
NN1CCOCC1	84403363	MKQLBNJQQZRQJU-UHFFFAOYSA-N	102.137	-0.808	0	50	ABAA	in-vitro
CO[C@@H]1CN[C@@](C)(CO)C1	536948300	YLAJHFVYSMCSJP-NKWVEPMBSA-N	145.202	-0.254	0	50	ABAA	in-vitro
O=C1N[C@@H]2CCCC[C@H]2N2CNN[C@H]12	605596849	OMRLPBIRGUWCRT-PRJMDXOYSA-N	196.254	-0.879	0	50	ABAA	
O=C(O)c1ccc2nnnn2c1	1597535	WIUSYICWELGOHK-UHFFFAOYSA-N	164.124	-0.178	0	50	ABAA	in-vitro
CC(C)(CO)NC=O	1761526	DLFOIXQOODRPPX-UHFFFAOYSA-N	117.148	-0.497	0	50	ABAA	
O=C1C[C@@H](O)CO1	3880788	FUDDLSHBRSNCBV-GSVOUGTGSA-N	102.089	-0.706	0	50	ABAA	in-vitro
NS(=O)(=O)c1cnc2cccnn12	117928813	BZFKHPWXOXGGCH-UHFFFAOYSA-N	198.207	-0.623	0	50	ABAA	
CS(=O)(=O)Cc1cc[nH]n1	142716504	UMAOEOPCSCXTLY-UHFFFAOYSA-N	160.198	-0.046	0	50	ABAA	
OC[C@H]1CC[C@H]1O	147086210	VSYWGNKHUGJYOX-RFZPGFLSSA-N	102.133	-0.250	0	50	ABAA	
COC(=O)C(=O)N1CCC[C@@H](N)C1	157680892	OHSRBIKPBHHRGZ-ZCFIWIBFSA-N	186.211	-0.891	0	50	ABAA	
O=C(O)C1=NO[C@]2(CCCNC2)C1	222331020	IRQWDBYSNIERRH-MRVPVSSYSA-N	184.195	-0.031	0	50	ABAA	
O=C1N[C@@]2(C(=O)O)C[C@H]3C[C@H]1[C@H]2C3	255993839	PBJDFNRYWNIDJL-CRBZEHORSA-N	181.191	-0.014	0	50	ABAA	
C=CC(=O)N1CN(C)C(=O)[C@@H]1C	1346090474	JFFWDNMLLGHDGQ-LURJTMIESA-N	168.196	-0.181	0	50	ABAA	
C[C@@]1(C2CC2)NC(=O)NC1=O	129248	NSJNDFMJXLKSSR-ZETCQYMHSA-N	154.169	-0.006	0	50	ABAA	in-vitro
COC1CNC1	2547923	AVPAYFOQPGPSCC-UHFFFAOYSA-N	87.122	-0.395	0	50	ABAA	in-vitro
COCCNN	19387498	IBELBRDFPCFICX-UHFFFAOYSA-N	90.126	-0.904	0	50	ABAA	in-vitro
NC[C@H](O)CN1CCCC1	19685111	DEORKGOOAYZFNO-ZETCQYMHSA-N	144.218	-0.598	0	50	ABAA	in-vitro
CCOn1cc[n+](OCC)c1	43215011	VSTNJXMWIRGZOX-UHFFFAOYSA-N	157.193	-0.327	0	50	ABAA	
O[C@@H]1C[C@H]2CNCCN2C1	95093298	VLVMRQREBYGIBY-NKWVEPMBSA-N	142.202	-0.975	0	50	ABAA	in-vitro
COC(=O)[C@H]1CC[C@@H](C(=O)O)NC1	113758781	ZDAGAXAGFIRGGV-WDSKDSINSA-N	187.195	-0.388	0	50	ABAA	
O=C1O[C@@H]2C=CC[C@@H]2[C@H]1O	138494946	LOTRXPYWDQSASJ-KVQBGUIXSA-N	140.138	-0.151	0	50	ABAA	
C1CN(C2COC2)CC2(CC2)N1	167481486	VELDAPGMNRUVDW-UHFFFAOYSA-N	168.240	-0.177	0	50	ABAA	
CN1CC[C@@H](C(=O)O)S1(=O)=O	306714604	FHUFIMQTQRKPRH-BYPYZUCNSA-N	179.197	-0.895	0	50	ABAA	
C[n+]1ccc(C(N)=O)cc1	331024	BCTLSNNPGPZRTC-UHFFFAOYSA-O	137.162	-0.390	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CCC[C@@H](C(=O)O)N1	14657941	SOOPBZRXJMNXTF-WHFBIAKZSA-N	173.168	-0.334	0	50	ABAA	in-vitro
COCCn1cnnc1CN	19090043	UIPCVPREWZXGAE-UHFFFAOYSA-N	156.189	-0.617	0	50	ABAA	
CCCCO[C@@H]1NC(=O)NC1=O	34310506	WGPCENSZJMNIQD-LURJTMIESA-N	172.184	-0.031	0	50	ABAA	
Cn1c(CO)nnc1[C@H]1CCCNC1	72362049	UWCBIITVPHFKRE-ZETCQYMHSA-N	196.254	-0.226	0	50	ABAA	
CCNC(=O)N1CC(n2ccnn2)C1	335818049	FMAIZCZHZYDIPX-UHFFFAOYSA-N	195.226	-0.136	0	50	ABAA	
CN(C)C(=O)/C=C/C(=O)N(C)C	1763860	KBRJTGNCPIFGFI-AATRIKPKSA-N	170.212	-0.281	0	50	ABAA	
CN(C)C(=O)CC(=O)N(C)C	2506665	AOXCXILUIVQCHH-UHFFFAOYSA-N	158.201	-0.447	0	50	ABAA	
CCOC(=O)CC1(CN)COC1	71766866	WFUSHFQXCHYDIH-UHFFFAOYSA-N	173.212	-0.085	0	50	ABAA	
O[C@H]1CCNCC1(F)F	79065805	JUQGDOXIAAIQGK-BYPYZUCNSA-N	137.129	-0.024	0	50	ABAA	in-vitro
COC(=O)[C@@H](N)C1CC1	95618945	NZIFONPEUDXXJV-YFKPBYRVSA-N	129.159	-0.103	0	50	ABAA	in-vitro
O=C(O)c1ncn2c1C(=O)NCC2	110066329	MXSAZOUHWXWQEK-UHFFFAOYSA-N	181.151	-0.675	0	50	ABAA	
Cn1ncc(CO)n1	166371483	RTCYUGLJCAPLPD-UHFFFAOYSA-N	113.120	-0.693	0	50	ABAA	in-vitro
N[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	169619940	YKLWNGBAMDGQQX-ARQDHWQXSA-N	155.153	-0.648	0	50	ABAA	
O[C@@H]1[C@H]2CCC[C@@H](N2)[C@H]1O	208671400	FLWOVMCUSAOPBJ-DBRKOABJSA-N	143.186	-0.768	0	50	ABAA	
C[S@@](=O)C1CNC1	306489229	LJILJXHAHZLBPY-SSDOTTSWSA-N	119.189	-0.663	0	50	ABAA	
O=C(O)C1(n2cnnn2)CCOCC1	307061480	LGCQKANVRBTYFG-UHFFFAOYSA-N	198.182	-0.737	0	50	ABAA	
CC1(C)[C@@H](O)C[C@@]1(N)CO	1857780347	RVZYHWLJDPPMFS-CAHLUQPWSA-N	145.202	-0.533	0	50	ABAA	
Nc1nc(C(F)(F)F)cc(=O)n1N	1399966	RXJGGWLLRAKHDL-UHFFFAOYSA-N	194.116	-0.442	0	50	ABAA	in-vitro
CNCCCN1CCOCC1	19088552	UKYSWWLKULEJFA-UHFFFAOYSA-N	158.245	-0.072	0	50	ABAA	in-vitro
C[C@H]1CN[C@@H](C)CN1	89221484	NSMWYRLQHIXVAP-WDSKDSINSA-N	114.192	-0.044	0	50	ABAA	in-vitro
OC[C@]1(F)CCNC1	118153849	RWOGZQDBFUFMSJ-YFKPBYRVSA-N	119.139	-0.320	0	50	ABAA	in-vitro
Cc1nc2nc(N)nc(N)c2[nH]1	147002547	OFIKBTBTNDDTJK-UHFFFAOYSA-N	164.172	-0.174	0	50	ABAA	
CNS(=O)(=O)c1cnc(N)s1	149570669	MZMFEJWZHIUPSC-UHFFFAOYSA-N	193.253	-0.367	0	50	ABAA	
Cc1nc([C@@H]2OCC[C@@H]2N)n[nH]1	575586174	ZULMMDLXYSXGFK-NTSWFWBYSA-N	168.200	-0.098	0	50	ABAA	
CC[C@@H](N)[C@]1(O)CCOC1	958527797	DRYXAMDKBAMSAT-RQJHMYQMSA-N	145.202	-0.125	0	50	ABAA	
C[C@H](N)[C@H](C)O	1759053	FERWBXLFSBWTDE-IMJSIDKUSA-N	89.138	-0.286	0	50	ABAA	
Cc1ncc(C(=O)O)c(=O)[nH]1	5012340	CYCCXSJJYXCULN-UHFFFAOYSA-N	154.125	-0.223	0	50	ABAA	
O=C(O)c1cn[nH]c(=O)c1	20357820	PSMIHCDKMNXTAY-UHFFFAOYSA-N	140.098	-0.532	0	50	ABAA	in-vitro
NCCN1CCC[C@@H](C(N)=O)C1	23093679	QYHIPQYZJBJCQN-SSDOTTSWSA-N	171.244	-0.858	0	50	ABAA	in-vitro
CC1(C)O[C@@H]2[C@@H](C=C[C@@H](O)[C@H]2O)O1	25721022	VCIXQRISGLSULF-WCTZXXKLSA-N	186.207	-0.202	0	50	ABAA	
CNC(=O)C[C@H](C)N	37475650	AMELKRLHOQGFSI-BYPYZUCNSA-N	116.164	-0.530	0	50	ABAA	in-vitro
CN(C)S(=O)(=O)C1CCNCC1	40449863	VEKJGNCAFNCLJJ-UHFFFAOYSA-N	192.284	-0.370	0	50	ABAA	in-vitro
CCOC(=O)C[S@@](=O)O	149495945	YYZGTGGYZPBDLU-UHFFFAOYSA-N	152.171	-0.229	0	50	ABAA	
CN1C[C@@H](CO)CCC1=O	211780925	RBAIZUMEBMLVSK-LURJTMIESA-N	143.186	-0.153	0	50	ABAA	
CC(=O)N(C)[C@@H]1[C@H]2CN3CC[C@H](O2)[C@@H]13	252441485	YIZSKLHCDNIMHK-JLIMGVALSA-N	196.250	-0.311	0	50	ABAA	biogenic
COC(=O)C[C@H](O)C(=O)OC	2031458	YSEKNCXYRGKTBJ-BYPYZUCNSA-N	162.141	-0.917	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CCS(=O)(=O)C1	4218304	ASRQWTBGINUTIX-SCSAIBSYSA-N	164.182	-0.494	0	50	ABAA	in-vitro
CCN[C@H](C)C(N)=O	20308070	ABRZPTWMDNJLMD-SCSAIBSYSA-N	116.164	-0.530	0	50	ABAA	in-vitro
COC1(CO)CCNCC1	43220618	DPBSQLYPDQHIBL-UHFFFAOYSA-N	145.202	-0.253	0	50	ABAA	in-vitro
CN(C1CNC1)[C@H]1CCOC1	85257359	AYDQLBCXZWITRE-ZETCQYMHSA-N	156.229	-0.321	0	50	ABAA	in-vitro
OC[C@H](O)[C@@H]1CCCCO1	118490771	WACNBTTVEACMTI-BQBZGAKWSA-N	146.186	-0.091	0	50	ABAA	
F[C@@H]1CNCCOC1	142311770	NJTSFYYLJREPBC-RXMQYKEDSA-N	119.139	-0.056	0	50	ABAA	
NC1CCN(c2n[nH]c(O)n2)CC1	227290889	QQJKCXROQBSSTL-UHFFFAOYSA-N	183.215	-0.562	0	50	ABAA	
NC(=O)c1ccc(C(=O)O)[nH]1	238854445	NRZWDKZETVFCFU-UHFFFAOYSA-N	154.125	-0.188	0	50	ABAA	
CC(=O)CO	895664	XLSMFKSTNGKWQX-UHFFFAOYSA-N	74.079	-0.432	0	50	ABAA	endogenous,in-man
C[P@](=O)(O)CC(=O)O	1229896	OPUAUEHUWLKKIV-UHFFFAOYSA-N	138.059	-0.029	0	50	ABAA	
NC(=O)C(F)(F)C(F)(F)C(N)=O	1590783	MYWRUVWOYAPWLT-UHFFFAOYSA-N	188.080	-0.772	0	50	ABAA	in-vitro
OC/C=C\CO	5225095	ORTVZLZNOYNASJ-UPHRSURJSA-N	88.106	-0.473	0	50	ABAA	in-vitro
Nc1c[nH]cn1	12958660	QRZMXADUXZADTF-UHFFFAOYSA-N	83.094	-0.008	0	50	ABAA	endogenous,in-man
O=C(O)CN1CCC(O)CC1	19089931	OMWHXJYPAIQNIX-UHFFFAOYSA-N	159.185	-0.472	0	50	ABAA	in-vitro
NNC[C@@H]1CCOC1	19398301	QNSWVOXQANTIEO-YFKPBYRVSA-N	116.164	-0.514	0	50	ABAA	
O=C1CCNC(=O)C1	38530209	RDNZDMDLRIQQAX-UHFFFAOYSA-N	113.116	-0.535	0	50	ABAA	in-vitro
COCc1cc(=O)[nH]c(NN)n1	38700824	BVYDZIDHXDONCH-UHFFFAOYSA-N	170.172	-0.798	0	50	ABAA	
COC(=O)c1n[nH]c(O)cc1=O	39058823	SHJHUIKJFYHTDY-UHFFFAOYSA-N	170.124	-0.738	0	50	ABAA	in-vitro
C[C@H]1CNC(=O)[C@@H](C(=O)O)C1	238468100	ZGOIULMLGDHBPV-UHNVWZDZSA-N	157.169	-0.157	0	50	ABAA	
CCNC(=O)NC[C@@]1(N)CCOC1	688495560	RQJKDACCBJQEPW-QMMMGPOBSA-N	187.243	-0.577	0	50	ABAA	
Nc1cccn2nnnc12	1683864	NZHYYAOTWXQBJL-UHFFFAOYSA-N	135.130	-0.294	0	50	ABAA	in-vitro
NCCCCN	5828633	KIDHWZJUCRJVML-UHFFFAOYSA-N	88.154	-0.316	0	50	ABAA	endogenous,in-man
NC1=NC(=O)CCS1	12651529	YSHYSAKBZQCSQY-UHFFFAOYSA-N	130.172	-0.035	0	50	ABAA	
CCN1CCN(CC(=O)O)CC1	19735657	WUEHSFSWKSCHCK-UHFFFAOYSA-N	172.228	-0.292	0	50	ABAA	in-vitro
COC(CN1CCNCC1)OC	23093984	UEOCHFHHZPPAPA-UHFFFAOYSA-N	174.244	-0.490	0	50	ABAA	in-vitro
CCOC(=O)CNCC(=O)OCC	25720474	LJDNMOCAQVXVKY-UHFFFAOYSA-N	189.211	-0.298	0	50	ABAA	
N[C@@H]1COC[C@H]1N1CCOCC1	96361352	LVRARYPUYXXYIN-HTQZYQBOSA-N	172.228	-0.955	0	50	ABAA	
O=C(O)/C(O)=C(\O)C(=O)O	100067143	BZCOSCNPHJNQBP-OWOJBTEDSA-N	148.070	-0.517	0	50	ABAA	in-vitro
Nc1ncc(C=O)c(O)n1	1775937659	BBHKKABSLSRNKR-UHFFFAOYSA-N	139.114	-0.423	0	50	ABAA	
N[C@H]1C[C@H](n2ccnn2)C1	1857779624	QPFCSNUKZKFEKT-IZLXSQMJSA-N	138.174	-0.060	0	50	ABAA	
O=C(O)CC(CC(=O)O)C(=O)O	334493	KQTIIICEAUMSDG-UHFFFAOYSA-N	176.124	-0.363	0	50	ABAA	endogenous,in-man
CC(C)[C@H](N)C(N)=O	399376	XDEHMKQLKPZERH-BYPYZUCNSA-N	116.164	-0.545	0	50	ABAA	in-vitro
NC(=O)c1cc[n+]([O-])cc1	1769158	NZUWTGHVOISMHN-UHFFFAOYSA-N	138.126	-0.581	0	50	ABAA	in-vitro
NCCCn1cnnc1	2598092	IQVSUNIKPGWHEJ-UHFFFAOYSA-N	126.163	-0.373	0	50	ABAA	in-vitro
CC(=O)OP(=O)(O)O	3869379	LIPOUNRJVLNBCD-UHFFFAOYSA-N	140.031	-0.358	0	50	ABAA	endogenous,in-man
CC[C@@H](O)CNN	19168218	UIQGJTTVVCHBCQ-SCSAIBSYSA-N	104.153	-0.779	0	50	ABAA	in-vitro
CN1CCCNCC1=O	36377982	UCVJSGPCVKPWLY-UHFFFAOYSA-N	128.175	-0.562	0	50	ABAA	in-vitro
COC(=O)[C@@]12CNC[C@@H]1C2	95532017	KODMVBNBYCYIFV-FSPLSTOPSA-N	141.170	-0.231	0	50	ABAA	
COC(=O)[C@@]1(C)COCCN1	95831165	VZLBGQIGWJURGL-SSDOTTSWSA-N	159.185	-0.462	0	50	ABAA	in-vitro
O=C1CCC12CNC2	230823618	MULHFIDPZFSUPT-UHFFFAOYSA-N	111.144	-0.061	0	50	ABAA	
C=CC(=O)N1CC[C@]2(CNC(=O)C2)C1	863970454	LFHAXVBAWMMLGS-JTQLQIEISA-N	194.234	-0.089	0	50	ABAA	
COC(=O)[C@@]12COC3(CNC3)[C@@H]1C2	1535644747	NPKXHDCRFQIRLF-SVRRBLITSA-N	183.207	-0.462	0	50	ABAA	
O[C@H]1C[C@H](O)C12CCNCC2	1857778080	AUUKVEYQOPPTPL-BQBZGAKWSA-N	157.213	-0.518	0	50	ABAA	
C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O	1637975	WPWUFUBLGADILS-RITPCOANSA-N	186.211	-0.591	0	50	ABAA	endogenous,in-man
C[C@@H]1NC(=O)C(=O)O[C@@H]1C	2167983	RVXHYESVPAJQTO-IUYQGCFVSA-N	143.142	-0.564	0	50	ABAA	
COC(=O)C[C@H]1CNCCO1	2527105	PVCYXJXAUBLSJG-LURJTMIESA-N	159.185	-0.462	0	50	ABAA	in-vitro
N[C@@H]1C[C@H]1N	19364577	DQSBSLFFVASXRY-PWNYCUMCSA-N	72.111	-0.955	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNCCCN1C	67425141	WZFVSCWQYVPHQO-SSDOTTSWSA-N	172.228	-0.547	0	50	ABAA	
C1CN([C@@H]2CCOC2)CCN1	90397022	MATFCJCLWXMWKB-MRVPVSSYSA-N	156.229	-0.320	0	50	ABAA	in-vitro
C[C@@H](N)P(=O)(O)O	4038018	UIQSKEDQPSEGAU-REOHCLBHSA-N	125.064	-0.531	0	50	ABAA	biogenic,in-vitro
O=C(O)c1n[nH]c(O)n1	4343380	KNSPHEMRHVERJM-UHFFFAOYSA-N	129.075	-0.792	0	50	ABAA	in-vitro
C[C@@H]1CNC(=O)CC1=O	77028038	MZUKNEQMBPDXHO-SCSAIBSYSA-N	127.143	-0.289	0	50	ABAA	in-vitro
CO[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1	97973231	UIWJWFKPPXKEJV-JRTVQGFMSA-N	161.201	-0.544	0	50	ABAA	
COCc1nc2[nH]c(C)cc(=O)n2n1	100434922	JFBKNFMIZLCQGZ-UHFFFAOYSA-N	194.194	-0.128	0	50	ABAA	
CN(C)c1nccn(CC(=O)O)c1=O	199710030	GAMMNZPCIMRJDP-UHFFFAOYSA-N	197.194	-0.606	0	50	ABAA	
C1CN(C2=N[C@H]3COC[C@H]3N2)CCO1	1776004774	XGASETBYLGJLTP-OCAPTIKFSA-N	197.238	-0.955	0	50	ABAA	
O=C(O)C[C@@H]1Cn2ccnc2NC1=O	1857780300	GJVGAZWYIJMPMZ-RXMQYKEDSA-N	195.178	-0.074	0	50	ABAA	
CN1CCO[C@H](CN)C1	1296009	SOBFKNVNVLNAJQ-ZCFIWIBFSA-N	130.191	-0.724	0	50	ABAA	in-vitro
NC[C@H](F)C(=O)O	2040271	OJQNRNQELNLWHH-REOHCLBHSA-N	107.084	-0.632	0	50	ABAA	in-man
CCS(=O)(=O)N1CCN[C@H](C)C1	78675656	LTMHYXIOUFANLF-SSDOTTSWSA-N	192.284	-0.370	0	50	ABAA	in-vitro
COC(=O)C1COC1	95627431	KIKBCVAAHVENQY-UHFFFAOYSA-N	116.116	-0.194	0	50	ABAA	in-vitro
CC1CNNC1	141090539	SPPFMFXKGYNRER-UHFFFAOYSA-N	86.138	-0.270	0	50	ABAA	
C[C@H]1CNC[C@@H]1C(=O)O	4202765	FLYSYPZJEXSTBV-WHFBIAKZSA-N	129.159	-0.074	0	50	ABAA	
Cc1nc2nc(O)cc(N)n2n1	16994414	VOSRESBYHLVUSD-UHFFFAOYSA-N	165.156	-0.279	0	50	ABAA	in-vitro
O=C1CNCC(=O)N1C1CC1	18334954	XHHWVFALQDJNCC-UHFFFAOYSA-N	154.169	-0.893	0	50	ABAA	in-vitro
C1CN2CC[C@H]2CN1	85344976	TUZPCJDZJHLWMX-LURJTMIESA-N	112.176	-0.336	0	50	ABAA	in-vitro
O=c1cc(O)c2c([nH]1)CNCC2	225740233	GMAIDQQVCWZJFM-UHFFFAOYSA-N	166.180	-0.274	0	50	ABAA	
C=CC(=O)NC[C@@H]1COC(=O)N1	820437543	TUPBGTHEEYPSBY-RXMQYKEDSA-N	170.168	-0.603	0	50	ABAA	
NC1(C(=O)O)CC(CO)C1	1616554	URCBHRLIPUAWTF-UHFFFAOYSA-N	145.158	-0.829	0	50	ABAA	
CON1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1	100697655	KBKABFPEBVAROK-DBRKOABJSA-N	195.174	-0.514	0	50	ABAA	
NS(=O)(=O)c1cc(C=O)co1	196743084	IUGZCJSZBZEAGL-UHFFFAOYSA-N	175.165	-0.261	0	50	ABAA	
O=C(N1CCNCC1)N1CCOCC1	79633	QRFWUPFGDJAVNO-UHFFFAOYSA-N	199.254	-0.656	0	50	ABAA	in-vitro
CCN1C[C@@H](CN)CC1=O	19088170	IOGQMMMEYZCTCM-ZCFIWIBFSA-N	142.202	-0.187	0	50	ABAA	in-vitro
NC(=O)CCC[C@H]1CNC(=O)C1	25669555	MBNZVPVYWIDTTH-ZCFIWIBFSA-N	170.212	-0.222	0	50	ABAA	
COCc1noc(CCN)n1	45894246	CWQVVAYZULRJMR-UHFFFAOYSA-N	157.173	-0.283	0	50	ABAA	in-vitro
COC(=O)c1cnc2n1CCNC2	212906648	HJPBHWOGRKHPBX-UHFFFAOYSA-N	181.195	-0.227	0	50	ABAA	
N[C@H](C1CC1)[C@]1(O)CCOC1	958528871	XGMUOPBSULUKNA-SFYZADRCSA-N	157.213	-0.125	0	50	ABAA	
NC(=O)c1ncoc1[C@@H]1[C@H]2CN[C@H]1C2	1775954745	FGNYECCTJUOKRQ-NGJCXOISSA-N	193.206	-0.151	0	50	ABAA	
N#CN1CCOCC1	407026	BOQOXLAQTDFJKU-UHFFFAOYSA-N	112.132	-0.200	0	50	ABAA	
CS(C)(=O)=O	4658606	HHVIBTZHLRERCL-UHFFFAOYSA-N	94.135	-0.339	0	50	ABAA	endogenous,world
NCCOCCN1CCOCC1	5190885	XXNWGSSVJMXOTP-UHFFFAOYSA-N	174.244	-0.706	0	50	ABAA	in-vitro
NNc1ncc(F)c(N)n1	9189735	CMEFKTADURQXGN-UHFFFAOYSA-N	143.125	-0.517	0	50	ABAA	
CCOC(=O)C[C@H]1NCCNC1=O	34781188	HNYRNJAZRKCHSC-ZCFIWIBFSA-N	186.211	-0.972	0	50	ABAA	in-vitro
CN1CNC(=O)[C@]12CCCNC2	95743358	PEYTVQLGZBLYLS-MRVPVSSYSA-N	169.228	-0.872	0	50	ABAA	
COC1CC(N)(C(=O)O)C1	144087713	CGIAXGVVNPJGHH-UHFFFAOYSA-N	145.158	-0.423	0	50	ABAA	
O=C1N=CN=C2NN=C[C@H]12	206018211	BWJZAYVZOXTOOE-VKHMYHEASA-N	136.114	-0.841	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CCCN1[N+](=O)NO	207532017	IKQCYFPBZQFMMN-BYPYZUCNSA-O	176.152	-0.877	0	50	ABAA	in-vitro
O=C(NC1CC1)[C@H](O)C1CCNCC1	216639457	NLHQBVOUTJLAMC-SECBINFHSA-N	198.266	-0.375	0	50	ABAA	
COC[C@@H](N)[C@@]1(O)CCCOCC1	958527541	CBLLEUBKDMPXEX-RKDXNWHRSA-N	189.255	-0.108	0	50	ABAA	
C[C@H](O)C(CO)[C@H](C)O	410292	WPTUDAOQIXOMIQ-WHFBIAKZSA-N	134.175	-0.644	0	50	ABAA	
C1CNC1	14951819	HONIICLYMWZJFZ-UHFFFAOYSA-N	57.096	-0.020	0	50	ABAA	in-vitro
CN(C)S(=O)(=O)[C@@H]1CCNC1	40449770	YQDAMPMHGDNPED-ZCFIWIBFSA-N	178.257	-0.760	0	50	ABAA	
CN(C)Cc1noc(N)n1	85791867	VPDPXEAVKADMLW-UHFFFAOYSA-N	142.162	-0.287	0	50	ABAA	
O=C(NC1CC1)[C@@H](O)C1CCNCC1	216639415	NLHQBVOUTJLAMC-VIFPVBQESA-N	198.266	-0.375	0	50	ABAA	
O[C@@H]1CCCN([C@H]2CCNC2)C1	252619329	SXWSRYWTQMDIJY-DTWKUNHWSA-N	170.256	-0.195	0	50	ABAA	
OC[C@@H]1C[C@H]2CNC[C@H]2O1	307243196	JZNOGSSWLBJOSW-LYFYHCNISA-N	143.186	-0.644	0	50	ABAA	
NCc1cn2cnnc2cn1	575483426	OQPIMMJZXHBSMU-UHFFFAOYSA-N	149.157	-0.417	0	50	ABAA	
C[C@@H]1CNC[C@H]1C(=O)O	4202766	FLYSYPZJEXSTBV-RFZPGFLSSA-N	129.159	-0.074	0	50	ABAA	
O=C(O)CNc1ccc2nncn2n1	4384952	BRJOTBPWJLHRNN-UHFFFAOYSA-N	193.166	-0.379	0	50	ABAA	
CO[C@@H]1C[C@@H](C(=O)O)N(C)C1	14507959	LCRFCICIBIZKQT-RITPCOANSA-N	159.185	-0.210	0	50	ABAA	
Nc1ccc(N2CCOCC2)nn1	15443541	IEUHTZVAUDMKQJ-UHFFFAOYSA-N	180.211	-0.105	0	50	ABAA	in-vitro
OC[C@H]1CCc2ncnn21	24307190	OKLMNNIODAMXJU-RXMQYKEDSA-N	139.158	-0.242	0	50	ABAA	
NCCn1ccnn1	42383997	CHEYEJGXQSHSFE-UHFFFAOYSA-N	112.136	-0.763	0	50	ABAA	in-vitro
CN(C)C[C@@]1(CO)CCCNC1	67425150	WAZPGEFNWMLEJN-SECBINFHSA-N	172.272	-0.090	0	50	ABAA	in-vitro
N[C@@H]1C[C@H](C(=O)O)CC[C@H]1O	166489992	GBGCAQRUXKMXQQ-HSUXUTPPSA-N	159.185	-0.441	0	50	ABAA	
O[C@@H]1COC[C@H]1n1ccnn1	238855241	QXQDFQFXIUKBNM-PHDIDXHHSA-N	155.157	-0.790	0	50	ABAA	
C=CC(=O)N[C@H]1COC[C@H]1CO	1776005055	ZAJRBTKEELZYAS-RQJHMYQMSA-N	171.196	-0.704	0	50	ABAA	
NC[C@@H]1CCN(c2cnnc(O)c2)C1	1800409717	KFGXJZWXIOXPID-ZETCQYMHSA-N	194.238	-0.033	0	50	ABAA	
O[C@@H]1C[C@@H](O)C12CCCNC2	1857778223	PMZUNTLQNWWDHQ-RNFRBKRXSA-N	157.213	-0.518	0	50	ABAA	
Cn1nnnc1SCC(=O)O	2578557	SAKPCQKTTXWGQA-UHFFFAOYSA-N	174.185	-0.613	0	50	ABAA	in-vitro
CN(N=O)C(=N)N[N+](=O)[O-]	4416378	VZUNGTLZRAYYDE-UHFFFAOYSA-N	147.094	-0.684	0	50	ABAA	in-vitro
CCc1c(O)nc(N)[nH]c1=O	4992588	GJIYTJHETGATKF-UHFFFAOYSA-N	155.157	-0.380	0	50	ABAA	
N[C@H]1C=CS(=O)(=O)C1	19702051	YQYVLIKFODWGAV-BYPYZUCNSA-N	133.172	-0.744	0	50	ABAA	in-vitro
NC(=O)c1ccnc(N)c1	19735566	AGSDASDGMNDAIE-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
c1cn([C@@H]2CCNC2)nn1	34501358	WKTIBPHCHGGVEN-ZCFIWIBFSA-N	138.174	-0.188	0	50	ABAA	in-vitro
CN1C(=O)C[C@@]2(CCNC2)C1=O	212324558	AESIAMMWTXHWFH-MRVPVSSYSA-N	168.196	-0.645	0	50	ABAA	
NC1=NCCCN1	1728936	PEHDFSFYZKSKGH-UHFFFAOYSA-N	99.137	-0.706	0	50	ABAA	in-vivo
O=C(O)c1nnc(=S)[nH]c1O	16382849	FNIWYYXBXXNBTQ-UHFFFAOYSA-N	173.153	-0.062	0	50	ABAA	
Cn1cc(N)nn1	19089902	SHCBWIXMCAIFMC-UHFFFAOYSA-N	98.109	-0.603	0	50	ABAA	in-vitro
OCC[C@@H]1CCNC1	26898452	NKRLLPCWCPIQPL-LURJTMIESA-N	115.176	-0.022	0	50	ABAA	in-vitro
CC(=O)N(C)C1CNC1	66340130	IEZPZICUISHPCM-UHFFFAOYSA-N	128.175	-0.564	0	50	ABAA	in-vitro
OC[C@@H](O)COc1cccnc1	71774103	PKHYDHVBJNKGAX-SSDOTTSWSA-N	169.180	-0.186	0	50	ABAA	
OC1([C@@H]2CNCCO2)CC1	211782193	LXMVGQIPGCKDHT-LURJTMIESA-N	143.186	-0.500	0	50	ABAA	
CC(=O)N1CC[C@@]2(O)CCNC[C@H]2C1	253495642	MFCWCVADLJASLV-UWVGGRQHSA-N	198.266	-0.421	0	50	ABAA	
C=CC(=O)N[C@H]1CCN(C)C(=O)C1	952884397	BFZYLKHOCZJVER-ZETCQYMHSA-N	182.223	-0.091	0	50	ABAA	
COC(=O)Nn1cnnc1	1437193	ZZGNQCDQUPNXAZ-UHFFFAOYSA-N	142.118	-0.412	0	50	ABAA	
CC(=O)NCNC(C)=O	1509931	RRSCVDMNAXVDSV-UHFFFAOYSA-N	130.147	-0.784	0	50	ABAA	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O	1575505	LIWMQSWFLXEGMA-WDSKDSINSA-N	188.227	-0.441	0	50	ABAA	endogenous,in-man
CC(C)N1CCN(C(=O)CCN)CC1	2599534	NSIJPXZTZFRONL-UHFFFAOYSA-N	199.298	-0.112	0	50	ABAA	in-vitro
O=C1C[C@H](O)CO1	4521573	FUDDLSHBRSNCBV-VKHMYHEASA-N	102.089	-0.706	0	50	ABAA	in-vitro
C[S@@](=O)c1nc[nH]n1	57218719	UOMCXNNOJBMXTJ-QMMMGPOBSA-N	131.160	-0.458	0	50	ABAA	in-vitro
C[C@H](NC(=N)O)C(=O)O	82071076	LUSWEUMSEVLFEQ-REOHCLBHSA-N	132.119	-0.458	0	50	ABAA	endogenous,in-vitro
COc1cc(CN)ncn1	83267585	GAQOJPOWNPLPHR-UHFFFAOYSA-N	139.158	-0.056	0	50	ABAA	
Oc1cnc(OC2COC2)nc1	96299625	VMAKPVWDLNURJQ-UHFFFAOYSA-N	168.152	-0.040	0	50	ABAA	
C[C@@H]1C[C@@H]1N1C[C@@H](N)CC1=O	169617315	OHDQVLZIGDAWBM-VQVTYTSYSA-N	154.213	-0.046	0	50	ABAA	in-vitro
O=C1C[C@@H]2CN[C@@H](C(=O)O)[C@H]2C1	238638170	GYVMVZUBLHDJPJ-PRMYIZFSSA-N	169.180	-0.362	0	50	ABAA	
O=C1NC2(CCO1)CNC2	306940650	POWKHZMPWGZCCD-UHFFFAOYSA-N	142.158	-0.542	0	50	ABAA	
Nc1cnn([C@H]2CCOC2)n1	685951226	POEWWNYXSJOPSR-YFKPBYRVSA-N	154.173	-0.178	0	50	ABAA	
CO[C@H]1CNS(=O)(=O)C2(CC2)C1	1857783324	CBYBZSLCGAYPBV-ZCFIWIBFSA-N	191.252	-0.143	0	50	ABAA	
CC(=O)NCc1cnn(CCO)c1	1875278535	ILSVZNYUOAFQQZ-UHFFFAOYSA-N	183.211	-0.489	0	50	ABAA	
N[C@@H]1C=CS(=O)(=O)C1	19702053	YQYVLIKFODWGAV-SCSAIBSYSA-N	133.172	-0.744	0	50	ABAA	in-vitro
C[C@@H]1CC(=O)O[C@@H]1O	39319462	RNTLRVJXDJIIDY-WUJLRWPWSA-N	116.116	-0.112	0	50	ABAA	
O=C(O)c1n[nH]c(-n2cnnc2)n1	40538072	GRTDCIJKOJDFER-UHFFFAOYSA-N	180.127	-0.916	0	50	ABAA	
C[C@@H]1[C@@H](C(N)=O)CCN1C	118153926	YCBWYLNEBYIMOF-RITPCOANSA-N	142.202	-0.188	0	50	ABAA	
CCN(C#N)CCO	168170651	RGXSLKZSGRSYIX-UHFFFAOYSA-N	114.148	-0.218	0	50	ABAA	
C[C@@H](CN)C(=O)O	895531	QCHPKSFMDHPSNR-VKHMYHEASA-N	103.121	-0.334	0	50	ABAA	endogenous,in-man
NC(=O)CCCCO	1569114	UYOWQFWKDDJSLV-UHFFFAOYSA-N	117.148	-0.366	0	50	ABAA	in-vitro
CC[C@@H](CO)NC(C)=O	1695285	YITXTRUIAQZVFJ-LURJTMIESA-N	131.175	-0.107	0	50	ABAA	
CN[C@@H](CCCN)C(=O)O	1717854	OZRWQPFBXDVLAH-YFKPBYRVSA-N	146.190	-0.602	0	50	ABAA	
O=C1NC(=O)[C@@H](C2CCC(O)CC2)N1	2518805	HBYQRGOBVAFPPQ-KPGICGJXSA-N	198.222	-0.255	0	50	ABAA	
CC(=O)N[C@H]1CCNC1	2572185	HDCCJUCOIKLZNM-LURJTMIESA-N	128.175	-0.516	0	50	ABAA	in-vitro
NC(=O)c1cnc(N)s1	10037209	NQXGKSIKPATTNC-UHFFFAOYSA-N	143.171	-0.176	0	50	ABAA	in-vitro
NCCCN1CCC[C@@H](C(N)=O)C1	19089348	UBWWRWUDJJAJCY-MRVPVSSYSA-N	185.271	-0.468	0	50	ABAA	in-vitro
CC(=O)CN1CCN(C)CC1	23094201	RJFFVAGYPXHKIN-UHFFFAOYSA-N	156.229	-0.177	0	50	ABAA	in-vitro
C[C@H]1OCCN[C@@H]1C(=O)O	71478197	FTVXLBDGIPTBCP-UHNVWZDZSA-N	145.158	-0.552	0	50	ABAA	in-vitro
O=[S@](O)[C@H]1CCOC1	144069618	CWERJIIKHKCLSE-BYPYZUCNSA-N	136.172	-0.003	0	50	ABAA	
CCOC(=O)[C@H]1CCN[C@@H]1C(=O)O	169794987	NAUCURGOLKRMOT-WDSKDSINSA-N	187.195	-0.388	0	50	ABAA	
COC(=O)[C@@]12CCOC[C@@H]1CNC2	216634983	AYUVCHHHSGKOEH-IONNQARKSA-N	185.223	-0.215	0	50	ABAA	
CC1=NS(=O)(=O)NC=C1C(=O)O	669371741	XDLGFGBYKAFZJZ-UHFFFAOYSA-N	190.180	-0.736	0	50	ABAA	
Cc1nn2c(nc1=O)SC[C@@]2(C)O	4017759	VXPNGSWKQDHVLP-SSDOTTSWSA-N	199.235	-0.283	0	50	ABAA	
CCc1nc2ncnc(N)n2n1	20213761	ZFOLTTPVKKDIBZ-UHFFFAOYSA-N	164.172	-0.336	0	50	ABAA	
O=C(O)[C@@H]1CCNC1=O	34067194	HPQCENXKIPSQSA-GSVOUGTGSA-N	129.115	-0.793	0	50	ABAA	in-vitro
OC[C@@H]1CNCCCO1	42684543	NOMOXHNWEMMVCR-LURJTMIESA-N	131.175	-0.643	0	50	ABAA	in-vitro
COC[C@@H]1COCCN1	67172976	JSKYPBXAHHTFRT-ZCFIWIBFSA-N	131.175	-0.379	0	50	ABAA	in-vitro
NCC1[C@@H]2OCCO[C@@H]12	146827653	SGESIQXCZHNBNR-WDSKDSINSA-N	129.159	-0.641	0	50	ABAA	
COc1nccnc1CO	167457958	DRIMCBOBSGYTDW-UHFFFAOYSA-N	140.142	-0.023	0	50	ABAA	
NCCS(=O)(=O)c1cn[nH]c1	1857787157	KIBPAKMVKOKHHK-UHFFFAOYSA-N	175.213	-0.858	0	50	ABAA	
C1COCCN1	1699948	YNAVUWVOSKDBBP-UHFFFAOYSA-N	87.122	-0.394	0	50	ABAA	endogenous,in-man
COC(CNC(C)=O)OC	34517557	YGEAEJNJEVNVLG-UHFFFAOYSA-N	147.174	-0.259	0	50	ABAA	in-vitro
COC(=O)c1cc(O)cnn1	238373499	ZLBGBLXBGQAQPS-UHFFFAOYSA-N	154.125	-0.031	0	50	ABAA	
C=CC(=O)N[C@H](C)Cn1cncn1	848979256	ROPXDCKOILCDCE-SSDOTTSWSA-N	180.211	-0.031	0	50	ABAA	
O[C@@H]1CC[C@@H](O)[C@H]2CC[C@H]1N2	1772717093	WESSPZSCCXLTAW-WCTZXXKLSA-N	157.213	-0.377	0	50	ABAA	
C[C@H](O)C(=N)N	1439101	HLGDWKWUYZNZIF-REOHCLBHSA-N	88.110	-0.697	0	50	ABAA	in-vitro
CN(C)CCC(N)=O	8091109	NIXQLMVKRBUSPF-UHFFFAOYSA-N	116.164	-0.577	0	50	ABAA	in-vitro
CC[C@]1(CO)COCCN1	215161994	IBBDVTUHPWLVFA-ZETCQYMHSA-N	145.202	-0.253	0	50	ABAA	
N[C@@H]1Cc2cc(C(=O)O)nn2C1	1775972983	IJWYFBYFXPSGPY-SCSAIBSYSA-N	167.168	-0.535	0	50	ABAA	
c1cnc(N2CCNCC2)cn1	2168455	HCGFLVDMFDHYJD-UHFFFAOYSA-N	164.212	-0.114	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC[C@@H]1C(=O)O	2626435	OGVCJOXRWBEJDW-RXMQYKEDSA-N	193.224	-0.505	0	50	ABAA	
O[C@@H]1C=C[C@@H](O)C1	4761434	IGRLIBJHDBWKNA-RFZPGFLSSA-N	100.117	-0.332	0	50	ABAA	
C[C@H](CN)CO	15446041	FVXBTPGZQMNAEZ-SCSAIBSYSA-N	89.138	-0.427	0	50	ABAA	in-vitro
O=C1C[C@]2(CCNC2)CN1	59570421	WIGUNJUDINBXPD-ZETCQYMHSA-N	140.186	-0.514	0	50	ABAA	in-vitro
CC(C)N(CC(=O)O)C(=O)C(=O)O	71780996	MXUPRIUYPRKGHX-UHFFFAOYSA-N	189.167	-0.607	0	50	ABAA	
O[C@]1(CN2CCOCC2)CCNC1	72344059	NNQNRPPUOSTLSY-SECBINFHSA-N	186.255	-0.957	0	50	ABAA	
C1NC[C@H]2C[C@H]1O2	100055104	WDJAQSJMDRFZIX-RFZPGFLSSA-N	99.133	-0.253	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCNC[C@H]1C(=O)O	215523196	HBFJONFOVAQJER-NTSWFWBYSA-N	187.195	-0.530	0	50	ABAA	
O[C@@H]1CCONC1	223525842	PQZDVIDTPXBOCJ-SCSAIBSYSA-N	103.121	-0.728	0	50	ABAA	
Nc1cnn2c1C(=O)NCC2	585164291	OQPWAHKPHINQSM-UHFFFAOYSA-N	152.157	-0.791	0	50	ABAA	
N[C@@H]1C[C@@H](Cn2ccnc2)C[C@H]1O	1775956465	DYNMRBMPTPILKM-IWSPIJDZSA-N	181.239	-0.019	0	50	ABAA	
C=C(OP(=O)(O)O)C(=O)O	3870145	DTBNBXWJWCWCIK-UHFFFAOYSA-N	168.041	-0.306	0	50	ABAA	endogenous,in-man
Nc1nc2[nH]ncc2c(=O)[nH]1	8579359	BZUZJVLPAKJIBP-UHFFFAOYSA-N	151.129	-0.772	0	50	ABAA	
CC(C)=CCn1ncc(=O)n(C)c1=O	71773849	SYLVLXZKUJFFIW-UHFFFAOYSA-N	195.222	-0.092	0	50	ABAA	
CNCCOCCOCCO	114704027	OJIGMRILIXVTEA-UHFFFAOYSA-N	163.217	-0.769	0	50	ABAA	
C[C@H]1COC2(COC2)N1	169804196	NMEFMCNLHJBILB-YFKPBYRVSA-N	129.159	-0.279	0	50	ABAA	
O[C@H]1CC2(CNC2)n2ccnc21	1772716209	YLMUZOIREUMILU-LURJTMIESA-N	165.196	-0.381	0	50	ABAA	
C=CC(=O)NC1CC(CO)(CO)C1	1776004260	ITHZMEYGDQUAHF-UHFFFAOYSA-N	185.223	-0.578	0	50	ABAA	
C[C@H]1NC(=O)NC2NC(=O)N[C@H](C)C21	375261	NCQXUQTTXWOALT-GQNXIQCSSA-N	198.226	-0.669	0	50	ABAA	
CC[C@H](O)[C@@H](N)C(=O)O	2020210	LGVJIYCMHMKTPB-IUYQGCFVSA-N	133.147	-0.831	0	50	ABAA	in-vitro
CCCCN1CCNC(=O)C1=O	3639480	WKOPXCHXDQPBAO-UHFFFAOYSA-N	170.212	-0.255	0	50	ABAA	
NCCS(=O)(=O)c1ccccn1	6057243	LIROHSCPXXKMMR-UHFFFAOYSA-N	186.236	-0.186	0	50	ABAA	
NNC1=NS(=O)(=O)c2ccccc21	6927953	UIIBWSCDDIBUHB-UHFFFAOYSA-N	197.219	-0.401	0	50	ABAA	in-vitro
Cn1ccc(CO)cc1=O	39078594	ZBAXPNQGKAJZAZ-UHFFFAOYSA-N	139.154	-0.122	0	50	ABAA	in-vitro
NC(=O)[C@H](O)[C@H](N)CC1CCC1	72232746	UTALHROEBHXMFG-RNFRBKRXSA-N	172.228	-0.650	0	50	ABAA	in-vitro
C[C@@]1(N)CNC(=O)C12CC2	95835776	KWOBDSMVETWCFR-ZCFIWIBFSA-N	140.186	-0.386	0	50	ABAA	in-vitro
C[C@H]1COC(=O)[C@@H]1N	141373750	YLIQTTWMBBEIEB-IUYQGCFVSA-N	115.132	-0.493	0	50	ABAA	
OC[C@@H]1CNC[C@H]1F	146983690	LZZQPVPSXYIRLU-CRCLSJGQSA-N	119.139	-0.464	0	50	ABAA	
O=C1C[C@H](CO)CCCN1	215123691	OUSRNAOYMMGUOO-ZCFIWIBFSA-N	143.186	-0.105	0	50	ABAA	
COC(=O)[C@@H]1NC[C@@H]2C[C@@H]21	227315633	XRILGDCLXWSSHU-HCWXCVPCSA-N	141.170	-0.233	0	50	ABAA	
O=C1N[C@@H]2CCNC[C@H]2CO1	238853762	KTIJFWWTOYADKJ-NTSWFWBYSA-N	156.185	-0.296	0	50	ABAA	
CN1[C@H](C(N)=O)CC[C@@H]1C(=O)O	306453695	YFCZYOCQNRXIGT-CRCLSJGQSA-N	172.184	-0.981	0	50	ABAA	
O=C1NCC2(CCOCC2)C1=O	307033009	QVLQURKZOFQCSC-UHFFFAOYSA-N	169.180	-0.518	0	50	ABAA	
CC[C@@H](O)CN	2019576	KODLUXHSIZOKTG-SCSAIBSYSA-N	89.138	-0.284	0	50	ABAA	
C[C@H](O)CC(=O)N[C@H]1CCOC1=O	4102233	FIXDIFPJOFIIEC-WDSKDSINSA-N	187.195	-0.811	0	50	ABAA	in-vitro
O=C1O[C@H]2CC[C@@H]1NC2	14506120	AOGNCOPYAHGUOS-WHFBIAKZSA-N	127.143	-0.336	0	50	ABAA	
NCc1nc(-c2ncccn2)no1	29866015	XIHCCFHPOUDIPQ-UHFFFAOYSA-N	177.167	-0.015	0	50	ABAA	in-vitro
COC(=O)C1(O)CCN(C)CC1	43220726	TWKGNGYMVZKLCJ-UHFFFAOYSA-N	173.212	-0.384	0	50	ABAA	in-vitro
CN1CC[C@H]2CN[C@H]2C1	90504885	FKLSALOSNKEZRE-BQBZGAKWSA-N	126.203	-0.090	0	50	ABAA	
O=C1NN[C@H]2C=C([N+](=O)[O-])C=C[C@@H]12	252492240	MGKCSCRXZRIECA-RITPCOANSA-N	181.151	-0.664	0	50	ABAA	
O=C(O)CCC[C@@H](O)C(=O)O	1529421	OTTXIFWBPRRYOG-SCSAIBSYSA-N	162.141	-0.313	0	50	ABAA	endogenous,in-man
N[n+]1ccccc1	1681440	PFZCOWLKXHIVII-UHFFFAOYSA-N	95.125	-0.312	0	50	ABAA	in-vitro
C[C@H](N)CN1CCOCC1	19201691	SWZKXIPDGAAYKE-ZETCQYMHSA-N	144.218	-0.334	0	50	ABAA	in-vitro
C[C@@]1(C(N)=O)CCCN1	19749513	KYJNYMVMZKFIKI-LURJTMIESA-N	128.175	-0.386	0	50	ABAA	in-vitro
N[C@H]1CCN(c2ncc[nH]c2=O)C1	165505591	VMJCDHRUHCFCCP-LURJTMIESA-N	180.211	-0.693	0	50	ABAA	
NCc1nnc2n1CCOCC2	253185987	QTGVOUYXCJAQDA-UHFFFAOYSA-N	168.200	-0.691	0	50	ABAA	
COCC1(C(=O)N2CCC2)COC1	2325811610	DVHHRXGSMMLJFN-UHFFFAOYSA-N	185.223	-0.118	0	50	ABAA	
CCNC(=O)C(=O)NCC	1764601	FFYAVOJIYAAUNX-UHFFFAOYSA-N	144.174	-0.741	0	50	ABAA	in-vitro
CNCC(=O)NCCCOC	4218743	ZALYRJSCQYOHRT-UHFFFAOYSA-N	160.217	-0.642	0	50	ABAA	
CCOC(=O)[C@H]1NCCCC1=O	16698080	GZKXDXWQRWCIEG-ZETCQYMHSA-N	171.196	-0.129	0	50	ABAA	in-vitro
CC1N[C@H](C)N[C@H](C)N1	19318966	MZSSRMMSFLVKPK-UHFFFAOYSA-N	129.207	-0.193	0	50	ABAA	
CC(C)(C)NC(=O)CN1CCNCC1	19976678	ZMEAITXOZDERTM-UHFFFAOYSA-N	199.298	-0.194	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CNCCO1	20358003	PTWKMUDNOPBYJO-LURJTMIESA-N	159.185	-0.462	0	50	ABAA	in-vitro
CN1CCN(CC2(CN)CC2)CC1	23094189	FORGGLWHUSAYED-UHFFFAOYSA-N	183.299	-0.027	0	50	ABAA	in-vitro
COC(=O)C[S@@](=O)O	196255940	RSJMDRYLAYPKGX-UHFFFAOYSA-N	138.144	-0.619	0	50	ABAA	
CO[C@]1(CO)CCCNC1	390822009	FZIUENXNKJDWGV-SSDOTTSWSA-N	145.202	-0.253	0	50	ABAA	
OCCN1CC(F)(F)C1	409422097	AQRJOZMYXFMCHQ-UHFFFAOYSA-N	137.129	-0.070	0	50	ABAA	
N[C@@]1(CO)C[C@@H](O)C12CCC2	1857780494	KVVUJNLAWXARNO-HTRCEHHLSA-N	157.213	-0.389	0	50	ABAA	
C=CC(=O)N[C@@H](CO)c1ccnn1C	1875375320	ZMDYFRQNKQJTJE-ZETCQYMHSA-N	195.222	-0.244	0	50	ABAA	
O=C(O)CCN1CCOCC1	1235155	YUYHRSGXZZVNMS-UHFFFAOYSA-N	159.185	-0.207	0	50	ABAA	in-vitro
Cc1nc(N)nc(N)n1	1555389	NJYZCEFQAIUHSD-UHFFFAOYSA-N	125.135	-0.656	0	50	ABAA	in-vitro
CC(=O)NCO	1845925	HWJHZLJIIWOTGZ-UHFFFAOYSA-N	89.094	-0.928	0	50	ABAA	in-vitro
NC1(C(=O)O)CCC1	3995578	FVTVMQPGKVHSEY-UHFFFAOYSA-N	115.132	-0.048	0	50	ABAA	in-vitro
O=c1[nH]cnc2c1CCNC2	24625259	DVHCRTQZUZFLAY-UHFFFAOYSA-N	151.169	-0.584	0	50	ABAA	in-vitro
CN(C)CCOS(=O)(=O)O	25503505	WYVFVMUROJPJSS-UHFFFAOYSA-N	169.202	-0.633	0	50	ABAA	
NC[C@@H]1CCN1	38540398	MRYNEEIGLSDRKH-BYPYZUCNSA-N	86.138	-0.693	0	50	ABAA	in-vitro
C[C@]1(CO)CNCC[C@@H]1O	97759083	JETNLMBQHVFICJ-NKWVEPMBSA-N	145.202	-0.661	0	50	ABAA	
O=C1CC2(C1)CS(=O)(=O)C2	242722814	XVLHJMGDFVPZRU-UHFFFAOYSA-N	160.194	-0.236	0	50	ABAA	
CN1C[C@@H]2[C@H]3C[C@@H]([C@H](N)[C@H]31)[C@@H]2C(=O)O	601012387	DJRITJRETGLJOR-NUJDXYNKSA-N	196.250	-0.406	0	50	ABAA	
COC(=O)c1cc2nc[nH]c(=N)n2n1	1875391480	AGAQNBYCQXLVCX-UHFFFAOYSA-N	193.166	-0.677	0	50	ABAA	
CN1C(=O)NC(=O)C1(C)C	393448	ZNYIPTYJBRGSSL-UHFFFAOYSA-N	142.158	-0.053	0	50	ABAA	in-vitro
CN1C[C@H](C(=O)O)CC1=O	3643331	YHDZDIPQCVCIJS-SCSAIBSYSA-N	143.142	-0.451	0	50	ABAA	in-vitro
C[C@@H]1CNC[C@@H]1C(=O)O	4202764	FLYSYPZJEXSTBV-UHNVWZDZSA-N	129.159	-0.074	0	50	ABAA	
CNC(=O)[C@@H](C)NC	13309787	GFQCCPONSFHKMZ-SCSAIBSYSA-N	116.164	-0.660	0	50	ABAA	in-vitro
O=C(O)C1CS(=O)(=O)C1	19801332	YRWVDUXZQYVBJF-UHFFFAOYSA-N	150.155	-0.884	0	50	ABAA	
O=C1C[C@H](CO)CCN1	72194087	DTSWKQMYYTZZMS-RXMQYKEDSA-N	129.159	-0.495	0	50	ABAA	in-vitro
C[C@@H]1C(=O)N(CC(=O)O)C(=O)[C@@H]1C	117870974	HKLUUCPPHRXGEY-SYDPRGILSA-N	185.179	-0.288	0	50	ABAA	
O=C(O)c1cc2cncn2c(=O)[nH]1	212789145	GZIBBEVRHIPXFS-UHFFFAOYSA-N	179.135	-0.279	0	50	ABAA	
C=CC(=O)NC[C@H]1CN(C)CCN1C	225337429	IPTKQKKYAOAQEO-VIFPVBQESA-N	197.282	-0.466	0	50	ABAA	
O=C(O)[C@H](O)C(F)(F)F	1686792	BVKGUTLIPHZYCX-SFOWXEAESA-N	144.048	-0.006	0	50	ABAA	in-vitro
OCCNc1ncnc2[nH]cnc12	1718417	QFSMBOBIZVSDLV-UHFFFAOYSA-N	179.183	-0.243	0	50	ABAA	biogenic,in-vitro
CC(=O)NCC[S@@](C)=O	6658455	FUAGVWWHSHFIRL-VIFPVBQESA-N	149.215	-0.499	0	50	ABAA	
CO[C@@H]1COCCC1=O	40442941	YMJJPBWCARDMCG-ZCFIWIBFSA-N	130.143	-0.009	0	50	ABAA	in-vitro
CNCC1CN(C)C1	59821916	LPXOXONOLFNMPX-UHFFFAOYSA-N	114.192	-0.233	0	50	ABAA	
C[C@H](N)c1nnc2n1CCNCC2	91987417	PDWSPASWSRKZCZ-LURJTMIESA-N	181.243	-0.557	0	50	ABAA	
O=C1OC[C@H](C(=O)O)O1	116872654	INDZWIZFONXCIY-UWTATZPHSA-N	132.071	-0.394	0	50	ABAA	
O=C1C=CC(=O)N1C1(CO)CC1	135389748	YHKJTDWYCBKDHM-UHFFFAOYSA-N	167.164	-0.564	0	50	ABAA	
C=CC(=O)N1CC(=O)N(C)C[C@H]1C	1120460598	SPBGZCSWGTYUSR-SSDOTTSWSA-N	182.223	-0.139	0	50	ABAA	
Nc1ncnc2n[nH]nc12	3652180	HRYKDUPGBWLLHO-UHFFFAOYSA-N	136.118	-0.670	0	50	ABAA	in-vitro
NC(=O)N1CCC[C@H](C(=O)O)C1	4218550	CRCXZDRNTOBHLY-YFKPBYRVSA-N	172.184	-0.138	0	50	ABAA	in-vitro
CNC(=O)[C@@H](C)N	19422287	CKQYFZPCICOPMQ-GSVOUGTGSA-N	102.137	-0.920	0	50	ABAA	biogenic,in-vitro
NC1(C(=O)O)CCNCC1	21298884	KHABBYNLBYZCKP-UHFFFAOYSA-N	144.174	-0.848	0	50	ABAA	in-vitro
CCO[C@H]1CN(C)C[C@@H]1N	33414674	GUKCTZQFAWVBCN-BQBZGAKWSA-N	144.218	-0.336	0	50	ABAA	in-vitro
CNC(=O)C(C)(C)N	40912420	HEZDWTXSXRFPEP-UHFFFAOYSA-N	116.164	-0.530	0	50	ABAA	in-vitro
CNC[C@@H](C)CN	44069531	HKAXXLXZPQLQHR-YFKPBYRVSA-N	102.181	-0.199	0	50	ABAA	in-vitro
COC(=O)c1cnnnc1	85221769	DZONTPIFZFRSGP-UHFFFAOYSA-N	139.114	-0.342	0	50	ABAA	
C[C@H]1C=NNC1=O	100114731	GWYFIIHULJCWMO-VKHMYHEASA-N	98.105	-0.262	0	50	ABAA	in-vitro
COC(=O)C1(N)CC(CO)C1	257810035	AACQYDPLUABCBS-UHFFFAOYSA-N	159.185	-0.741	0	50	ABAA	
C=CC(=O)N[C@@H](C)Cn1cncn1	848979257	ROPXDCKOILCDCE-ZETCQYMHSA-N	180.211	-0.031	0	50	ABAA	
O=C(O)CCN1C(=O)C=CC1=O	2168675	IUTPJBLLJJNPAJ-UHFFFAOYSA-N	169.136	-0.614	0	50	ABAA	in-vitro
O=C(O)Cn1cnnc1	2598099	NPLHXOPRCBNQFM-UHFFFAOYSA-N	127.103	-0.637	0	50	ABAA	biogenic,in-vitro
CCOC(=O)CCNC(N)=O	3075382	BYCFJYNUBNQNIY-UHFFFAOYSA-N	160.173	-0.392	0	50	ABAA	
NC(=O)[C@@H]1CCNC1	19517408	IQHXABCGSFAKPN-SCSAIBSYSA-N	114.148	-0.919	0	50	ABAA	in-vitro
CCN1CCN(S(C)(=O)=O)CC1	23379145	ACGSACSDQNLVRP-UHFFFAOYSA-N	192.284	-0.417	0	50	ABAA	
CN1CC[C@H]1CO	66055229	ODRFPWJCWBQAJR-YFKPBYRVSA-N	101.149	-0.317	0	50	ABAA	in-vitro
Cn1cc(OC2CNC2)cn1	167358349	QBHFPPVDJCDVFS-UHFFFAOYSA-N	153.185	-0.229	0	50	ABAA	
NCC(F)(F)C(N)=O	196471265	FYRVGBQSNBOWEY-UHFFFAOYSA-N	124.090	-0.934	0	50	ABAA	
O[C@]1(C[C@@H]2CO2)CCOC1	575537014	MFOUOEDGJVAODX-RQJHMYQMSA-N	144.170	-0.073	0	50	ABAA	
CCOC(=O)[C@]1(C)CNCCO1	584880048	WXTZITCSEKMBKU-QMMMGPOBSA-N	173.212	-0.072	0	50	ABAA	in-vitro
OCc1cccnn1	158628	STIKETVNLGXQCS-UHFFFAOYSA-N	110.116	-0.031	0	50	ABAA	in-vitro
CC(C)[C@](O)(CC(=O)O)C(=O)O	389563	BITYXLXUCSKTJS-SSDOTTSWSA-N	176.168	-0.067	0	50	ABAA	in-vitro,metabolite
N[C@@]1(C(=O)O)CCSC1	2244240	SAKWWHXZZFRWCN-YFKPBYRVSA-N	147.199	-0.095	0	50	ABAA	biogenic,in-vitro
COC(=O)[C@H]1CCC(=O)N1	3588955	HQGPKMSGXAUKHT-SCSAIBSYSA-N	143.142	-0.562	0	50	ABAA	biogenic,in-vitro
Cn1cc(C2=NO[C@H](C(=O)O)C2)cn1	4487223	VLRMILATAWJGMK-ZETCQYMHSA-N	195.178	-0.002	0	50	ABAA	
COc1cnc[nH]c1=O	8100991	WOKGGVGWBXBJPK-UHFFFAOYSA-N	126.115	-0.222	0	50	ABAA	in-vitro
Nc1cccc(NS(N)(=O)=O)c1	19471024	FXCZOYHASUCPTG-UHFFFAOYSA-N	187.224	-0.116	0	50	ABAA	in-vitro
CNCCCN1CCN(C)CC1	19736975	HUGARFACUNSTSF-UHFFFAOYSA-N	171.288	-0.157	0	50	ABAA	in-vitro
CC1(O)CCN(C2CNC2)CC1	72267089	JHDMLCYDWIQIGM-UHFFFAOYSA-N	170.256	-0.195	0	50	ABAA	
O=C(O)c1c[nH]c(=O)o1	144785280	JYNCBJSUVBTQPI-UHFFFAOYSA-N	129.071	-0.334	0	50	ABAA	
N[C@]1(CCC(=O)O)CCOC1	167903870	LYOJDIPOTDVQBH-SSDOTTSWSA-N	159.185	-0.031	0	50	ABAA	
NC[C@]1(O)CSC2=NCCCN21	601013367	BFWKOROYJIOJEL-ZETCQYMHSA-N	187.268	-0.558	0	50	ABAA	
NN=c1cc(C(=O)O)[nH]c(C(=O)O)c1	408477	HLRXTHMMKOCGCH-UHFFFAOYSA-N	197.150	-0.815	0	50	ABAA	
NC1CCNCC1	2381215	BCIIMDOZSUCSEN-UHFFFAOYSA-N	100.165	-0.303	0	50	ABAA	in-vitro
CCOC(=O)C[C@@H](O)COC	3074873	CZLSQAQSSBJZIR-ZCFIWIBFSA-N	162.185	-0.053	0	50	ABAA	
NC(=S)c1cn[nH]c1N	6658020	VRWNWVXHINBCSC-UHFFFAOYSA-N	142.187	-0.374	0	50	ABAA	in-vitro
Cc1nc2[nH]ncc2c(=O)[nH]1	17352565	OCEQBYVMMNGTIV-UHFFFAOYSA-N	150.141	-0.045	0	50	ABAA	in-vitro
Cn1nc(CO)c2c1CCNC2	47218848	XXGJXWZYCCJXKI-UHFFFAOYSA-N	167.212	-0.442	0	50	ABAA	
c1nnn2c1CO[C@H]1CNC[C@H]12	118889229	NBIDLIZADHZXAD-RQJHMYQMSA-N	166.184	-0.679	0	50	ABAA	
O=C(N1CCCC1)[C@]1(O)CCCNC1	212182248	SJBZAFKTYHYPJX-JTQLQIEISA-N	198.266	-0.277	0	50	ABAA	
CN1C(=O)CC(=O)N(C)C1=O	3008697	VVSASNKOFCZVES-UHFFFAOYSA-N	156.141	-0.573	0	50	ABAA	
CC(C)NC(=O)[C@@H](C)N	19518617	QIVCLSJTIRCGKW-RXMQYKEDSA-N	130.191	-0.142	0	50	ABAA	in-vitro
COCCn1cc(CN)c(O)nc1=O	257931839	PXBFNXNYWYVGHK-UHFFFAOYSA-N	199.210	-0.946	0	50	ABAA	
O=C(O)[C@H]1CCn2c(O)nnc2C1	1535644986	JJTQVDBZMRFIGY-BYPYZUCNSA-N	183.167	-0.369	0	50	ABAA	
NCc1nc(C2(O)CCOCC2)n[nH]1	1775955419	RKMNXQDQBNIGNF-UHFFFAOYSA-N	198.226	-0.739	0	50	ABAA	
C=CC(=O)NC	2039804	YPHQUSNPXDGUHL-UHFFFAOYSA-N	85.106	-0.082	0	50	ABAA	
CCNC(=O)CC(=O)O	20205189	USHWNTZTUAQDFH-UHFFFAOYSA-N	131.131	-0.403	0	50	ABAA	
NC(=O)C1(CO)CC1	29865950	DTACPUNZACSGAZ-UHFFFAOYSA-N	115.132	-0.756	0	50	ABAA	in-vitro
CC(=O)N1CC[C@@H](CO)C1	51884066	QZIPHPJTYHOXKM-SSDOTTSWSA-N	143.186	-0.153	0	50	ABAA	in-vitro
C=CC(=O)N1CC[C@@H](C(N)=O)C1	236250542	WQPSGGYLCOXBKT-ZCFIWIBFSA-N	168.196	-0.494	0	50	ABAA	
COC(=O)[C@@]1(C)C[C@H](O)CN1C	584883702	CCILKFQEYFXDCL-POYBYMJQSA-N	173.212	-0.386	0	50	ABAA	
COC(=O)[C@]1(C)C[C@H](O)CN1C	584883704	CCILKFQEYFXDCL-XPUUQOCRSA-N	173.212	-0.386	0	50	ABAA	
CCNC(=O)SC[C@H](N)C(=O)O	2573509	FDEOPFSXGJBPRR-BYPYZUCNSA-N	192.240	-0.139	0	50	ABAA	
COC(OC)C(N)=O	3012922	NXDRRCFVRXDPOV-UHFFFAOYSA-N	119.120	-0.909	0	50	ABAA	in-vitro
CC(C)[C@H](NCCO)C(=O)O	5761066	AJNYQRXDVGKEIT-LURJTMIESA-N	161.201	-0.323	0	50	ABAA	in-vitro
CNC(=O)NCCN1CCOCC1	20064185	OLDCAYARIJWWEC-UHFFFAOYSA-N	187.243	-0.752	0	50	ABAA	
CN(CC(=O)O)c1cnccn1	22164440	VZNAOBLPDLLSLB-UHFFFAOYSA-N	167.168	-0.003	0	50	ABAA	in-vitro
O=C(O)[C@@H]1NC[C@H]2C[C@@H]21	100007675	JBDOTWVUXVXVDR-MROZADKFSA-N	127.143	-0.321	0	50	ABAA	in-vitro
OC[C@@H]1[C@@H](CO)[C@H]2CC[C@H]1O2	168377757	PTJQDBOAZMCIMB-WCTZXXKLSA-N	158.197	-0.235	0	50	ABAA	
COC1(OC)CCN(C)C[C@H]1O	196263805	MBFJHNYFZXUGJV-SSDOTTSWSA-N	175.228	-0.328	0	50	ABAA	
O=C(O)[C@@H]1CC[C@@H]2CNCCN2C1	227589201	PHGQBJJEANGGBY-HTQZYQBOSA-N	184.239	-0.245	0	50	ABAA	
O=C(O)CC(C(=O)O)C(=O)O	1757831	RWLDAJMGAVDXSH-UHFFFAOYSA-N	162.097	-0.754	0	50	ABAA	
O=C(O)CO	4658557	AEMRFAOFKBGASW-UHFFFAOYSA-N	76.051	-0.937	0	50	ABAA	endogenous,fda
O=C(O)CCCn1cnnn1	32500134	OFKHGGBURKUCOM-UHFFFAOYSA-N	156.145	-0.462	0	50	ABAA	in-vitro
CCOC(=O)c1nnc(CN)o1	34519028	HBZZNVISYFXCIS-UHFFFAOYSA-N	171.156	-0.295	0	50	ABAA	
OC1CC2(CNC2)C1	91301498	JXSAWOLLGHOTJJ-UHFFFAOYSA-N	113.160	-0.269	0	50	ABAA	in-vitro
CN(C)CCN1CC[C@@H](CO)C1	95201963	BWFCUVKILVMKLR-SECBINFHSA-N	172.272	-0.138	0	50	ABAA	in-vitro
N[C@@]12CC[C@@H](C1)[C@H](O)[C@@H]2O	1857778207	OEHRQDYVNUYIIK-AXMZGBSTSA-N	143.186	-0.781	0	50	ABAA	
C=CC(=O)OCCCS(=O)(=O)O	1607349	NYUTUWAFOUJLKI-UHFFFAOYSA-N	194.208	-0.007	0	50	ABAA	
CC(C)[C@@H](O)[C@@H](N)C(=O)O	1715389	ZAYJDMWJYCTABM-RFZPGFLSSA-N	147.174	-0.585	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CO1	2540685	OTGHWLKHGCENJV-REOHCLBHSA-N	88.062	-0.530	0	50	ABAA	in-vitro
NCCCN	5828682	XFNJVJPLKCPIBV-UHFFFAOYSA-N	74.127	-0.706	0	50	ABAA	endogenous,in-man
O=C(CN1CCOCC1)NC1CC1	20160272	JHIVNMONXFUHCT-UHFFFAOYSA-N	184.239	-0.403	0	50	ABAA	
CN1CC[C@@H]2CNC[C@@H]21	23249381	PFZIWBWEHFZIMT-RQJHMYQMSA-N	126.203	-0.090	0	50	ABAA	in-vitro
CN1CCS(=O)(=O)CC1	29786705	ULZCOWMSBOJCLT-UHFFFAOYSA-N	149.215	-0.653	0	50	ABAA	
NNCc1ccnnc1	78643583	TUEFIYFYEMAAFH-UHFFFAOYSA-N	124.147	-0.560	0	50	ABAA	
O=C1CC[C@@H]2[C@H]1CN[C@@H]2C(=O)O	242437494	CDEVOFDMWGXHJR-XAHCXIQSSA-N	169.180	-0.362	0	50	ABAA	
C[C@@]1(C(=O)O)CCCNS1(=O)=O	1535642775	ZOVAISMZXSMDNK-LURJTMIESA-N	193.224	-0.457	0	50	ABAA	
CN1NC2(CCNCC2)NC1=O	1772795275	WDBUYVNPVTYVQD-UHFFFAOYSA-N	170.216	-0.774	0	50	ABAA	
O=C(O)C1=NO[C@@H]2CNC[C@H]12	1857778257	SJFKEUIEXKCMQN-IUYQGCFVSA-N	156.141	-0.955	0	50	ABAA	
CC1(C)CN(C2CNC2)C1=O	1857778439	JTFSTDZKFLXGMI-UHFFFAOYSA-N	154.213	-0.173	0	50	ABAA	
NC(=O)C1CCOCC1	12471322	DGOYLVBDCVINQZ-UHFFFAOYSA-N	129.159	-0.102	0	50	ABAA	in-vitro
CN1CCCN(CC(=O)O)CC1	32445507	AFADJPINXSRBIF-UHFFFAOYSA-N	172.228	-0.292	0	50	ABAA	in-vitro
NC(=O)C(C(N)=O)c1ccccc1	128796	CPSUAFUQJBJMPO-UHFFFAOYSA-N	178.191	-0.259	0	50	ABAA	
CN1CCN(C(=O)CC(=O)O)CC1	2457174	FGKIJORVCGGTTG-UHFFFAOYSA-N	186.211	-0.765	0	50	ABAA	in-vitro
NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100017810	NONAXZPAOYXUOC-VWDOSNQTSA-N	178.191	-0.333	0	50	ABAA	
C[C@@H]1C[C@H]1S(N)(=O)=O	169093159	RCCUZNHLNABPKP-QWWZWVQMSA-N	135.188	-0.317	0	50	ABAA	
CCCNC(=O)NCC1(N)COC1	707877361	JLJJGTQRKDFVND-UHFFFAOYSA-N	187.243	-0.577	0	50	ABAA	
CNCCC1=NCCN1C	1535370288	IAXYGVBHGJKGJV-UHFFFAOYSA-N	141.218	-0.060	0	50	ABAA	
O[C@H]1CC2(CCOCC2)NC[C@H]1O	1857778099	CPRATXICNQHASD-JGVFFNPUSA-N	187.239	-0.749	0	50	ABAA	
CN[C@H](C(=O)O)[C@@H](C)O	2389623	CCAIIPMIAFGKSI-DMTCNVIQSA-N	133.147	-0.960	0	50	ABAA	in-vitro
CN1CC(N)C1	22927605	BIWZYRJXBPPLLA-UHFFFAOYSA-N	86.138	-0.741	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCCC(=O)N1	38282173	UKQLYCSMIVXPDB-YFKPBYRVSA-N	157.169	-0.172	0	50	ABAA	in-vitro
NCCC[C@](N)(C(=O)O)C(F)F	52971887	VLCYCQAOQCDTCN-ZCFIWIBFSA-N	182.170	-0.228	0	50	ABAA	fda
O=C1CN2CC(F)(F)C[C@H]2C(=O)N1	96028549	FRMLTAJPBIYSSO-BYPYZUCNSA-N	190.149	-0.648	0	50	ABAA	
CCOC(=O)C1[C@H]2C(=O)NC(=O)[C@H]12	201508905	VXTLKMOCUGGNJJ-IMJSIDKUSA-N	183.163	-0.932	0	50	ABAA	
COC(=O)[C@H]1CNCC(C)(C)O1	219443685	AFYQHHMIRUNWON-ZCFIWIBFSA-N	173.212	-0.074	0	50	ABAA	
O=C(O)[C@@H]1[C@H]2CCNC[C@H]21	250793924	ACLOABGXXHOMFW-KVQBGUIXSA-N	141.170	-0.074	0	50	ABAA	
CC1(C)NC(=O)CO[C@@H]1CO	1531876532	GGSWBXKNZJPIKT-RXMQYKEDSA-N	159.185	-0.728	0	50	ABAA	
O=C(NCc1ncon1)[C@H]1C=CCN1	1857684995	MVCSLVQONKVANL-ZCFIWIBFSA-N	194.194	-0.786	0	50	ABAA	
NC(=O)c1nccnc1N	1719389	SFSMATGDLFHTHE-UHFFFAOYSA-N	138.130	-0.842	0	50	ABAA	in-vitro
CCOC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	2455488	QABDIFWQPJTNCX-UHFFFAOYSA-N	198.178	-0.831	0	50	ABAA	in-vitro
NC1(C(=O)O)CC(F)C1	5839003	NTEDWGYJNHZKQW-UHFFFAOYSA-N	133.122	-0.100	0	50	ABAA	
O=C(O)Cc1cc(=O)[nH][nH]1	12428242	DHLQFUWTFNGJBB-UHFFFAOYSA-N	142.114	-0.670	0	50	ABAA	
N=C(N)c1cncnc1	14807888	KYPREUXQEYJYPR-UHFFFAOYSA-N	122.131	-0.239	0	50	ABAA	in-vitro
CN1CCC(NN)CC1	19172864	GSUCKVZTSXHESM-UHFFFAOYSA-N	129.207	-0.456	0	50	ABAA	in-vitro
C[C@]1(O)CCNC1	34321169	ILBDVRCFTYQLOE-YFKPBYRVSA-N	101.149	-0.269	0	50	ABAA	in-vitro
NC(=O)c1nc(Cl)cnc1O	88190053	XERRFWUVFFKJNT-UHFFFAOYSA-N	173.559	-0.066	0	50	ABAA	in-vitro
COC(=O)C1(F)CNC1	95743190	WNLQSAXAATZVLU-UHFFFAOYSA-N	133.122	-0.529	0	50	ABAA	in-vitro
CS(=O)(=O)N[C@@H]1CC[C@@H](N)C1	217868223	ATORRVRZLFUGGD-PHDIDXHHSA-N	178.257	-0.585	0	50	ABAA	
Cn1ncc(CCC(=O)O)n1	239591349	BAZKYDVZODLMSN-UHFFFAOYSA-N	155.157	-0.168	0	50	ABAA	
O=C1N[C@]2(C(=O)O)C[C@H]3C[C@H]1[C@H]2C3	255993840	PBJDFNRYWNIDJL-OLNRIVSGSA-N	181.191	-0.014	0	50	ABAA	
OC[C@@]12CCC[C@@H](CNC1)[C@H]2O	307244512	LIOULYUJFFQAHH-DJLDLDEBSA-N	171.240	-0.271	0	50	ABAA	
Cn1c(O)nc2c1c(O)nc(=O)n2C	410428639	HMLZLHKHNBLLJD-UHFFFAOYSA-N	196.166	-0.922	0	50	ABAA	endogenous,world
CC[C@H](N)C1(O)CNC1	958528374	QHXJDSXGCAANRD-YFKPBYRVSA-N	130.191	-0.942	0	50	ABAA	
O=C1CC[C@@H](C(=O)O)O1	391838	QVADRSWDTZDDGR-VKHMYHEASA-N	130.099	-0.223	0	50	ABAA	in-man
O=c1nc(O)nc(Br)[nH]1	2518347	IJMDENQRTJFJGF-UHFFFAOYSA-N	191.972	-0.367	0	50	ABAA	
COC(=O)c1c[nH]c(=O)[nH]1	5700996	LMOLZFSPLCXIHV-UHFFFAOYSA-N	142.114	-0.510	0	50	ABAA	
Cc1c(C(N)=O)cnn1C	37389816	JXSNZAFURLJYKF-UHFFFAOYSA-N	139.158	-0.173	0	50	ABAA	
CCOC(=O)[C@@H]1CN(C)CCN1	39246625	NJUYOQHZQCEQHF-ZETCQYMHSA-N	172.228	-0.547	0	50	ABAA	in-vitro
CN1C[C@H]2CNC[C@H]21	95743177	ACXCQTFLEBVHNU-PHDIDXHHSA-N	112.176	-0.480	0	50	ABAA	
CON1C[C@H](C(=O)O)CC1=O	168233220	SZIJIQMEGRYYGP-SCSAIBSYSA-N	159.141	-0.519	0	50	ABAA	
O[C@H]1CCC12CNC2	230823569	OOMIMZFFLZQKIU-YFKPBYRVSA-N	113.160	-0.269	0	50	ABAA	
C[C@@H]1OC(=O)C(=O)N[C@@H]1C	2167987	RVXHYESVPAJQTO-DMTCNVIQSA-N	143.142	-0.564	0	50	ABAA	
O=C1CC[C@@H](C(=O)O)N1	3598263	ODHCTXKNWHHXJC-VKHMYHEASA-N	129.115	-0.650	0	50	ABAA	endogenous,world
CCN(C)S(C)(=O)=O	39423869	MXJMSZOCWKUIOP-UHFFFAOYSA-N	137.204	-0.102	0	50	ABAA	
C[C@@H]1CNC(=O)CN1	82411759	SODLPCCEKPQWAY-SCSAIBSYSA-N	114.148	-0.906	0	50	ABAA	
CS(=O)(=O)N1CCC[C@H]2O[C@@H]2C1	101083710	WMRFIYQQORWQAJ-RNFRBKRXSA-N	191.252	-0.191	0	50	ABAA	
CC1(C)C[C@H](N)CS1(=O)=O	202835116	CYTSCPPOTJPCQV-YFKPBYRVSA-N	163.242	-0.089	0	50	ABAA	
C=CC(=O)NCc1ncn(C)n1	236085951	JILHSJPIWTUACX-UHFFFAOYSA-N	166.184	-0.383	0	50	ABAA	
O=C(O)c1cccc(C(=O)O)[n+]1[O-]	1718830	JWCYHGVYVDMHQT-UHFFFAOYSA-N	183.119	-0.284	0	50	ABAA	
NCc1ncon1	20357702	UXYVSDKZZNSXRF-UHFFFAOYSA-N	99.093	-0.472	0	50	ABAA	in-vitro
COC(=O)CCC[C@H](O)[C@@H](O)CO	27644767	RNMFWAFZUNVQOR-BQBZGAKWSA-N	192.211	-0.956	0	50	ABAA	in-vitro
O=S1(=O)CC[C@H]1CO	211689677	CWXOPOOCNNCTQQ-BYPYZUCNSA-N	136.172	-0.834	0	50	ABAA	
NCCCCn1cc(C(=O)O)nn1	299805165	AUJSXYVRDHPBCH-UHFFFAOYSA-N	184.199	-0.285	0	50	ABAA	
C[C@@H]1C[C@@H]2N[C@H](C(=O)O)C[C@@H]2O1	1554771002	ZXMQGKRMDRENSM-BWBBJGPYSA-N	171.196	-0.021	0	50	ABAA	
N=C(NN)c1cnccn1	166749	JNVGYAKLZAAYHJ-UHFFFAOYSA-N	137.146	-0.735	0	50	ABAA	
O=C(O)CCC(=O)O	895030	KDYFGRWQOYBRFD-UHFFFAOYSA-N	118.088	-0.064	0	50	ABAA	endogenous,world
C[C@@H](N)Cn1cncn1	6677084	ZTZDXHFMAKRNMX-RXMQYKEDSA-N	126.163	-0.375	0	50	ABAA	in-vitro
O=C(O)Cc1cn[nH]c1O	20029292	RUFCCZLIZRQRAP-UHFFFAOYSA-N	142.114	-0.258	0	50	ABAA	
C[C@@H]1NCCN[C@H]1C	22033489	COWPTMLRSANSMQ-WDSKDSINSA-N	114.192	-0.044	0	50	ABAA	in-vitro
C1CN2CC[C@@H]2CN1	85344979	TUZPCJDZJHLWMX-ZCFIWIBFSA-N	112.176	-0.336	0	50	ABAA	in-vitro
O[C@H]1C[C@@H](O)C1	238855803	STENYDAIMALDKF-ZXZARUISSA-N	88.106	-0.498	0	50	ABAA	
C=CC(=O)N1CC(C(=O)NC)C1	306535832	GSTOCHKNRPPDNM-UHFFFAOYSA-N	168.196	-0.623	0	50	ABAA	
COC(=O)[C@@H]1CN=C2NNC=C2C1	1857778127	GDTDAMYYIHYKOV-LURJTMIESA-N	181.195	-0.431	0	50	ABAA	
CO[C@H](CCS(C)(=O)=O)C(=O)O	1875391733	CVROQCLSIPSAQP-RXMQYKEDSA-N	196.224	-0.479	0	50	ABAA	
N[C@H]1CCCNC1=O	4342579	YCCMTCQQDULIFE-BYPYZUCNSA-N	114.148	-0.776	0	50	ABAA	endogenous,in-man
Nc1ncnc2[nH]ncc12	13542589	LHCPRYRLDOSKHK-UHFFFAOYSA-N	135.130	-0.065	0	50	ABAA	biogenic,in-vitro
NC(=O)[C@H]1CCNC1	19517410	IQHXABCGSFAKPN-BYPYZUCNSA-N	114.148	-0.919	0	50	ABAA	in-vitro
NC(=O)c1cccnc1N	19770044	HTPCDVLWYUXWQR-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
COC(=O)CC[C@@H](N)C(=O)OC	19943407	YEJSPQZHMWGIGP-RXMQYKEDSA-N	175.184	-0.560	0	50	ABAA	biogenic,in-vitro
C[C@@]1(CO)CCNC1	76570598	ZBNGYAJEJQZYNL-ZCFIWIBFSA-N	115.176	-0.022	0	50	ABAA	in-vitro
COC(=O)[C@H]1NCCO[C@@H]1C	238346811	SAPOPPYMFUJEBS-RITPCOANSA-N	159.185	-0.464	0	50	ABAA	
Nc1nc2ccccc2[nH][n+]1=O	334138735	SJOSHNZKUWIOCP-UHFFFAOYSA-N	163.160	0.060	0	50	ABAA	
Cn1nc(Br)nc1NN	49584955	LNUUAIXKGVBAPO-UHFFFAOYSA-N	192.020	-0.137	0	50	ABAA	in-vitro
CC1(C)OC(=O)N(CC(=O)O)C1=O	117677165	YCNHBQAWUBROPD-UHFFFAOYSA-N	187.151	-0.172	0	50	ABAA	
Cc1cc(=O)n2ncc(C(N)=O)c2[nH]1	169824079	QQUZJGUTTCPWTH-UHFFFAOYSA-N	192.178	-0.570	0	50	ABAA	
CN1C[C@H]2CCCN2C(=O)C1=O	225502545	YYMOBDGJJPHORV-ZCFIWIBFSA-N	168.196	-0.551	0	50	ABAA	
COC1(c2nccn2C)CNC1	585138759	USXMXDIUMSPOEN-UHFFFAOYSA-N	167.212	-0.135	0	50	ABAA	
CO[C@@H]1OCCO[C@H]1OC	390910	UOFNWHNRPMWMQL-PHDIDXHHSA-N	148.158	-0.022	0	50	ABAA	
N[C@H]1CCC[C@@H]1O	5018217	JFFOUICIRBXFRC-WHFBIAKZSA-N	101.149	-0.142	0	50	ABAA	in-vitro
NC(=O)CF	5177774	FVTWJXMFYOXOKK-UHFFFAOYSA-N	77.058	-0.559	0	50	ABAA	in-vitro
CNCc1nc(CCOC)no1	19089542	LWMRSQPVEFVWPC-UHFFFAOYSA-N	171.200	-0.022	0	50	ABAA	in-vitro
CCCOC(=O)CN	35193830	XNOLRFVMWOSFSK-UHFFFAOYSA-N	117.148	-0.102	0	50	ABAA	in-vitro
CN1CCN(c2ncc(N)cn2)CC1	40455054	IJAHRSPWFZQXTO-UHFFFAOYSA-N	193.254	-0.189	0	50	ABAA	in-vitro
OCC(CO)C1CCNCC1	95707225	DDSSGKLNRTUEJD-UHFFFAOYSA-N	159.229	-0.413	0	50	ABAA	
Cn1cc(O[C@@H]2CNC[C@H]2O)cn1	167358682	LYJGRZWWXARMTL-HTQZYQBOSA-N	183.211	-0.868	0	50	ABAA	
C[C@H]1C[C@H]1S(N)(=O)=O	169093244	RCCUZNHLNABPKP-IUYQGCFVSA-N	135.188	-0.317	0	50	ABAA	
OC[C@@H]1[C@@H]2COC[C@@H]21	169797196	FUSRDACVJSHHNA-FPFOFBBKSA-N	114.144	-0.129	0	50	ABAA	in-vitro
C=CC(=O)N1CC(=O)N(CCOC)C1	863970414	ISOZVHGQQSXURX-UHFFFAOYSA-N	198.222	-0.553	0	50	ABAA	
C[C@H](O)CN(C)C[C@@H](C)O	1641415	XKQMKMVTDKYWOX-KNVOCYPGSA-N	147.218	-0.320	0	50	ABAA	
CCOC[C@@H](O)CO	2033568	LOSWWGJGSSQDKH-YFKPBYRVSA-N	120.148	-0.624	0	50	ABAA	
C[C@@H]1CNC[C@@H](C)N1	34781150	IFNWESYYDINUHV-PHDIDXHHSA-N	114.192	-0.044	0	50	ABAA	
CCOC(=O)[C@@H]1NCC[C@@H]1N	66055153	KCJWBTUELSKUFA-NTSWFWBYSA-N	158.201	-0.761	0	50	ABAA	in-vitro
O=C1O[C@H]2CNC[C@H]2O1	118396557	ANAXZYNZYYOMMG-ZXZARUISSA-N	129.115	-0.506	0	50	ABAA	
CC(=O)N[C@]12CNCC[C@@H]1CN(C)C2	307493048	HZKWHMYYCGUVNX-ZJUUUORDSA-N	197.282	-0.584	0	50	ABAA	
Nc1cccn(CC(=O)O)c1=O	2510616	DZNWPRKEUQEDSZ-UHFFFAOYSA-N	168.152	-0.485	0	50	ABAA	in-vitro
COC(=N)N	4682890	RMAHPRNLQIRHIJ-UHFFFAOYSA-N	74.083	-0.474	0	50	ABAA	in-vitro
O=C1CCN1	4695140	MNFORVFSTILPAW-UHFFFAOYSA-N	71.079	-0.494	0	50	ABAA	in-vitro
CSc1nc(C(N)=O)c(N)n1C	19092705	GERGUBQVOHWPHN-UHFFFAOYSA-N	186.240	-0.177	0	50	ABAA	in-vitro
C[C@H]1CCNCCN1	26896559	PCSCFJLGJHWKJL-LURJTMIESA-N	114.192	-0.042	0	50	ABAA	in-vitro
CN1C(=O)CC[C@H]1C(=O)O	38633324	SHLYZEAOVWVTSW-BYPYZUCNSA-N	143.142	-0.308	0	50	ABAA	in-vitro
CN(C)NS(C)(=O)=O	39215845	WLALJXKEQBZWMD-UHFFFAOYSA-N	138.192	-0.988	0	50	ABAA	
CN[C@@H](C(=O)O)C(C)(C)O	71774074	OMDFZKXSWRGNGX-BYPYZUCNSA-N	147.174	-0.570	0	50	ABAA	in-vitro
CCNCC(=O)O	1532340	YPIGGYHFMKJNKV-UHFFFAOYSA-N	103.121	-0.320	0	50	ABAA	endogenous,in-man
NCc1cn[nH]n1	26506827	HKFJQCFGHPMXLQ-UHFFFAOYSA-N	98.109	-0.737	0	50	ABAA	in-vitro
O=C1N=C(O)[C@H]2CNC[C@@H]12	54956961	TXVCGCJYCUKMIM-ZXZARUISSA-N	140.142	-0.681	0	50	ABAA	in-vitro
OC1=NCCNC1	73658704	IWELDVXSEVIIGI-UHFFFAOYSA-N	100.121	-0.454	0	50	ABAA	in-vitro
OC1(O)CCNCC1(F)F	222463981	FSQXULFXZKQFSU-UHFFFAOYSA-N	153.128	-0.704	0	50	ABAA	
O=C1COC2(CNC2)C1	687822467	YEWWSDCCCBXWIY-UHFFFAOYSA-N	127.143	-0.682	0	50	ABAA	
COC[C@@](C)(CN)CO	1535541098	QJUVYGVZTWATAG-LURJTMIESA-N	133.191	-0.410	0	50	ABAA	
COC(=O)C=O	1845566	KFKXSMSQHIOMSO-UHFFFAOYSA-N	88.062	-0.642	0	50	ABAA	in-vitro
CCOC(=O)CCO	14507042	UKDLORMZNPQILV-UHFFFAOYSA-N	118.132	-0.068	0	50	ABAA	in-vitro
O=C(O)c1cnc[nH]c1=O	16857698	JKDACPUPAMICIA-UHFFFAOYSA-N	140.098	-0.532	0	50	ABAA	in-vitro
Nc1cnc(C(=O)O)nc1	26896534	GFQGXKOUBNWXJA-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	
O=C1CNCCN1C1CCOCC1	70651400	DSOLFSSRDLXUTP-UHFFFAOYSA-N	184.239	-0.403	0	50	ABAA	
O=C1C[C@@H](CO)CCN1	72194088	DTSWKQMYYTZZMS-YFKPBYRVSA-N	129.159	-0.495	0	50	ABAA	in-vitro
O=C1O[C@H]2[C@@H]3C[C@@H]4[C@H]2OC(=O)[C@H]4[C@@H]13	100170629	VJZJOLDRMXASMW-BEOVHNCFSA-N	180.159	-0.281	0	50	ABAA	
CO[C@H]1CCNC[C@@H]1O	169804468	AJLZLMULMPUCFT-WDSKDSINSA-N	131.175	-0.644	0	50	ABAA	in-vitro
C[C@@H]1CCNC(=O)[C@H]1CN	217544939	JLTBFWJFUPCCMJ-RITPCOANSA-N	142.202	-0.283	0	50	ABAA	
NCc1cc(O)n2nccc2n1	253623215	QIGYMNHSJSIMCA-UHFFFAOYSA-N	164.168	-0.106	0	50	ABAA	
CS(=O)(=O)CC(=O)[C@@H]1CCNC1	259769163	PQOZKPSEUQSRAZ-ZCFIWIBFSA-N	191.252	-0.790	0	50	ABAA	
O=C(O)[C@]12CCOC[C@H]1CNC2	307183984	QESITGGBKKRCDP-SVRRBLITSA-N	171.196	-0.303	0	50	ABAA	
COCCO[C@@H]1COC[C@@H]1N	725255295	KDZMMKXRTGHOCT-NKWVEPMBSA-N	161.201	-0.625	0	50	ABAA	
CNCC1(C)OCCO1	390853	GIAIOMKHJFFNRD-UHFFFAOYSA-N	131.175	-0.031	0	50	ABAA	
CC[C@H](O)CO	1609005	BMRWNKZVCUKKSR-BYPYZUCNSA-N	90.122	-0.250	0	50	ABAA	in-vitro,metabolite
O=C1CNC[C@H]2CCCN12	35270177	HAAZJWVQKLGNDT-ZCFIWIBFSA-N	140.186	-0.419	0	50	ABAA	in-vitro
C1C[C@@H](Cc2nn[nH]n2)CN1	211900703	WWARKOXYFCMWRR-YFKPBYRVSA-N	153.189	-0.648	0	50	ABAA	
COCC(=O)N1CC(O)(C(F)F)C1	335410663	CQKWABOZTALZNE-UHFFFAOYSA-N	195.165	-0.529	0	50	ABAA	
COC(=O)[C@]1(C)C[C@@H](O)CN1C	584883703	CCILKFQEYFXDCL-SVRRBLITSA-N	173.212	-0.386	0	50	ABAA	
CN(C)c1nc2c(c(=O)[nH]1)CCO2	8462409	YKMNQGMBJTVZAD-UHFFFAOYSA-N	181.195	-0.229	0	50	ABAA	
Nc1cnc(N)cn1	33369667	AZSMRYOBGTVCKR-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCCN1	53151192	BLWYXBNNBYXPPL-YFKPBYRVSA-N	129.159	-0.089	0	50	ABAA	in-vitro
O=C(O)[C@H]1CCn2ncnc2C1	82750966	CLBJSNQAXRBLHZ-YFKPBYRVSA-N	167.168	-0.075	0	50	ABAA	
O=C(O)[C@H]1CC1(CO)CO	218813300	MJJQMSWWMWATLI-SCSAIBSYSA-N	146.142	-0.938	0	50	ABAA	
O=C1CC2(CCNC2=O)C1	409434019	UZZSKGIHKCJBDB-UHFFFAOYSA-N	139.154	-0.144	0	50	ABAA	
CC(=O)N1CCOC2(CCNCC2)C1	675051961	YVWQWCJMALYPKY-UHFFFAOYSA-N	198.266	-0.013	0	50	ABAA	
O=C(O)[C@H]1CNCC2(CCC2)O1	1772717976	NNSINUBLLVXPST-ZCFIWIBFSA-N	171.196	-0.018	0	50	ABAA	
O[C@H]1C[C@@H](n2cncn2)C1	1857778319	YDIUWJGZJBAKSE-OLQVQODUSA-N	139.158	-0.026	0	50	ABAA	
CCOC(=O)C(NC)C(=O)OCC	1743275	SLOUPZPBSMXCPG-UHFFFAOYSA-N	189.211	-0.299	0	50	ABAA	in-vitro
COc1c(OC)c(=O)c1=O	2145277	SZBNZTGCAMLMJY-UHFFFAOYSA-N	142.110	-0.700	0	50	ABAA	in-vitro
Cn1nc(C(=O)O)ccc1=O	3249589	VSWNRKPYWTWWBV-UHFFFAOYSA-N	154.125	-0.522	0	50	ABAA	in-vitro
COC(=O)CC(=O)C(OC)OC	22063056	PJYQRBMGZRVNSQ-UHFFFAOYSA-N	176.168	-0.263	0	50	ABAA	in-vitro
O=C(O)CCOCCOCCO	79016529	CMSNAEFYMNLDLU-UHFFFAOYSA-N	178.184	-0.513	0	50	ABAA	
O[C@@H]1C[C@@H]2NCCO[C@@H]2C1	716541999	BBVINZGNIKFIRT-DSYKOEDSSA-N	143.186	-0.502	0	50	ABAA	
Cc1ncn2c1C(=O)NC[C@H]2O	1857781095	KWGCVXLAKWLZTO-RXMQYKEDSA-N	167.168	-0.574	0	50	ABAA	
C=CC(=O)NC1CN(CC(C)(C)O)C1	1875375360	ANDCREWAHIRVBK-UHFFFAOYSA-N	198.266	-0.256	0	50	ABAA	
COC(=O)[C@H](O)[C@@H]1COC(C)(C)O1	391140	JSFASCPVVJBLRD-NTSWFWBYSA-N	190.195	-0.328	0	50	ABAA	in-vitro
CN1CC[C@@H](CO)C1	1648979	NPWMWLAPRVMNBN-ZCFIWIBFSA-N	115.176	-0.070	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNCCC1=O	2170270	XBNGBGYWMXBQRX-YFKPBYRVSA-N	157.169	-0.662	0	50	ABAA	in-vitro
COCCOCCOC1OCCO1	2539639	SOFPQQBEKFKYNC-UHFFFAOYSA-N	192.211	-0.004	0	50	ABAA	in-vitro
NC1COC1	16083064	OJEOJUQOECNDND-UHFFFAOYSA-N	73.095	-0.656	0	50	ABAA	in-vitro
CC(=O)CN(C(C)=O)C(C)=O	39198676	GKOFSANZTWTSKC-UHFFFAOYSA-N	157.169	-0.030	0	50	ABAA	in-vitro
O[C@H]1C[C@@H]2CC[C@H]1N2	95742827	XBZJFFHSLIVHCZ-JKUQZMGJSA-N	113.160	-0.128	0	50	ABAA	
O=C1CN[C@@H]([C@@H]2CCCNC2)CN1	669378969	QVXSCKSOKXLINX-HTQZYQBOSA-N	183.255	-0.926	0	50	ABAA	
O=C1C[C@@H]([C@@H]2CCC2=O)N1	675050221	LIWYFVJONSIWCT-WHFBIAKZSA-N	139.154	-0.146	0	50	ABAA	
COC(=O)[C@@H]1NCc2ncncc21	718986242	ZUSCOTLANNLYPY-SSDOTTSWSA-N	179.179	-0.206	0	50	ABAA	
OC[C@H]1CCCNC1	388343	VUNPWIPIOOMCPT-LURJTMIESA-N	115.176	-0.022	0	50	ABAA	in-vitro
COC1OCCO1	3861532	VRAYTNFBRROPJU-UHFFFAOYSA-N	104.105	-0.037	0	50	ABAA	in-vitro
C[C@H]1CNCC[C@@H]1O	4992620	OAQDXXYGSGJMGR-WDSKDSINSA-N	115.176	-0.023	0	50	ABAA	in-vitro
CC(=O)N1CCO[C@H](CN)C1	11887041	WEOXBHHRWCGBAA-SSDOTTSWSA-N	158.201	-0.808	0	50	ABAA	
O=c1[nH][nH]c(=O)c2ncccc12	15223064	DKOROYSYZIOJRG-UHFFFAOYSA-N	163.136	-0.389	0	50	ABAA	in-vitro
Cn1cc[n+](C)c1C(=O)O	15783138	HESZXGSSISDCNI-UHFFFAOYSA-O	141.150	-0.452	0	50	ABAA	
O=C(O)c1ncc(O)cn1	39052256	GJEGYXYPWJJUPE-UHFFFAOYSA-N	140.098	-0.120	0	50	ABAA	
C[C@H](C(=O)O)N1CCC[C@@H](O)C1	217714072	GSVZGNGETOPZSR-RNFRBKRXSA-N	173.212	-0.084	0	50	ABAA	in-vitro
Nc1cc(N)cc(C[C@H](N)C(=O)O)c1	223217734	ZQYLZRZOVQVWSK-QMMMGPOBSA-N	195.222	-0.195	0	50	ABAA	
CCOC(=O)C(=O)c1cnnn1C	261317586	DQBDWNRRLRUAJR-UHFFFAOYSA-N	183.167	-0.439	0	50	ABAA	
COC(=O)[C@@H]1CO1	2564777	YKNYRRVISWJDSR-VKHMYHEASA-N	102.089	-0.442	0	50	ABAA	in-vitro
O=C(O)c1ncc[nH]c1=O	4202914	FJZRUSFQHBBTCC-UHFFFAOYSA-N	140.098	-0.532	0	50	ABAA	in-vitro
Cc1nc(CN)no1	8729387	KPBSGOLXLCARIL-UHFFFAOYSA-N	113.120	-0.163	0	50	ABAA	in-vitro
O=C([C@@H]1CCCO1)N1CCCNCC1	12343451	ISSPTTIRJJAKRE-VIFPVBQESA-N	198.266	-0.013	0	50	ABAA	in-vitro
CN1CCO[C@@H](C(=O)O)C1	19686074	LJIYTRWQOOXPCZ-RXMQYKEDSA-N	145.158	-0.598	0	50	ABAA	
COC(=O)[C@H](N)[C@@H]1CCOC1	37459774	XDLVWDYDERUGBS-PHDIDXHHSA-N	159.185	-0.477	0	50	ABAA	
NCCP(=O)(O)O	55157330	QQVDJLLNRSOCEL-UHFFFAOYSA-N	125.064	-0.877	0	50	ABAA	endogenous,in-man
NC1(CC(=O)O)COC1	72267135	JWDQOMXRJMVQIQ-UHFFFAOYSA-N	131.131	-0.811	0	50	ABAA	
C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@H]21	100764919	BQVZICWQBFTOJX-UUKZCLBUSA-N	199.206	-0.245	0	50	ABAA	in-vitro
Nc1cccc2c1S(=O)(=O)NC2=O	113286648	TVTYWZAUGVDZKU-UHFFFAOYSA-N	198.203	-0.299	0	50	ABAA	
N=c1ccccn1N	137741517	CTVDPRQKVHCUBZ-UHFFFAOYSA-N	109.132	-0.319	0	50	ABAA	
O=C1CCN[C@H]2CCCN12	165411501	MDECOVZIPQEVGE-ZCFIWIBFSA-N	140.186	-0.072	0	50	ABAA	
O=C1C[C@@H]2CN[C@@H](C(=O)O)[C@@H]12	238638190	ZBLSJCPBZMQWSU-UYFOZJQFSA-N	155.153	-0.752	0	50	ABAA	
O=C(O)CNc1ncc(C(=O)O)o1	725256380	IMZSWBUKWJSRJO-UHFFFAOYSA-N	186.123	-0.131	0	50	ABAA	
NC(=O)[C@@H]1CCCN1	391898	VLJNHYLEOZPXFW-BYPYZUCNSA-N	114.148	-0.776	0	50	ABAA	biogenic,in-vitro
CN[C@H](C)C(=O)O	3874422	GDFAOVXKHJXLEI-GSVOUGTGSA-N	103.121	-0.321	0	50	ABAA	biogenic,in-vitro
OCCF	43352750	GGDYAKVUZMZKRV-UHFFFAOYSA-N	64.059	-0.052	0	50	ABAA	
OC[C@@H]1CNC[C@H](CO)C1	59270600	DGUFQLOMKOWYKL-KNVOCYPGSA-N	145.202	-0.803	0	50	ABAA	
O[C@@H]1CNCC[C@@H]1F	107262049	CJAXOFJRWIZALN-CRCLSJGQSA-N	119.139	-0.321	0	50	ABAA	in-vitro
CC(=O)NCCCC[C@H](N)C(=O)O	1529433	DTERQYGMUDWYAZ-ZETCQYMHSA-N	188.227	-0.295	0	50	ABAA	endogenous,in-man
CCN1CC(N)C1	39118082	ONLNTZCAUWRAJD-UHFFFAOYSA-N	100.165	-0.351	0	50	ABAA	in-vitro
NC1(CO)CC(F)C1	95743410	JMESLWUJQFORNN-UHFFFAOYSA-N	119.139	-0.192	0	50	ABAA	in-vitro
CN(CCCO)CC(=O)N(C)C	300788300	XFWNILRRCIVQBK-UHFFFAOYSA-N	174.244	-0.611	0	50	ABAA	
CC[C@H](N)[C@]1(O)CCN(C)C1	958528856	WQDPNHDEMDJUSP-YUMQZZPRSA-N	158.245	-0.210	0	50	ABAA	
N[C@H]1CS(=O)(=O)C12CCOCC2	1536220454	OQVGNRVZKOMBPA-LURJTMIESA-N	191.252	-0.709	0	50	ABAA	
O=C1CC[C@@H](CO)N1	4202249	HOBJEFOCIRXQKH-BYPYZUCNSA-N	115.132	-0.743	0	50	ABAA	in-vitro
CC(=O)N[C@@H]1C=CS(=O)(=O)C1	4831015	DSBAHVAPNSAYLG-ZCFIWIBFSA-N	175.209	-0.567	0	50	ABAA	
O=C(O)C[C@@H]1CCC(=O)N1	5188208	LRKCFWRBMYJRIK-BYPYZUCNSA-N	143.142	-0.260	0	50	ABAA	
O=C(O)[C@H]1CCC[C@H](C(=O)O)N1	14657947	SOOPBZRXJMNXTF-RFZPGFLSSA-N	173.168	-0.334	0	50	ABAA	in-vitro
NC(=O)c1cn[nH]c1N	17039868	LEFSNWUSTYESGC-UHFFFAOYSA-N	126.119	-0.909	0	50	ABAA	in-vitro
O=CNc1ccnn1CCOC=O	34425128	ADNBFDFIEWMUBJ-UHFFFAOYSA-N	183.167	-0.376	0	50	ABAA	
CON(C)C(=O)CF	36455680	GZDGUPMUKOMHGS-UHFFFAOYSA-N	121.111	-0.024	0	50	ABAA	
OC[C@H]1CNCCCO1	42684541	NOMOXHNWEMMVCR-ZCFIWIBFSA-N	131.175	-0.643	0	50	ABAA	in-vitro
NCCOCCOCCCC(=O)O	74495629	CDXINNRZABLVDW-UHFFFAOYSA-N	191.227	-0.157	0	50	ABAA	in-vitro
CNC(=O)c1cnn(CCC(N)=O)c1	670422541	ZSDUNGVKGCMEEI-UHFFFAOYSA-N	196.210	-0.882	0	50	ABAA	
CC(C)C1O[C@H](CN)[C@@H](CN)O1	5359930	UUOFRXDFODYHPC-RNFRBKRXSA-N	174.244	-0.330	0	50	ABAA	in-vitro
O=C1[C@@H](O)CCN1C1CCNCC1	16698010	UDUFWKWMUILCMD-QMMMGPOBSA-N	184.239	-0.668	0	50	ABAA	in-vitro
CN1CCNC(=O)C1	34129365	KVIZTDNKHOCNAM-UHFFFAOYSA-N	114.148	-0.952	0	50	ABAA	in-vitro
O=C(O)C1(CO)COC1	82162580	OBAXXYDVDRRLAY-UHFFFAOYSA-N	132.115	-0.920	0	50	ABAA	in-vitro
CCCc1cc(=O)n2[nH]c(N)nc2n1	100148219	GBPHKZAUMLUTOP-UHFFFAOYSA-N	193.210	-0.048	0	50	ABAA	in-vitro
CCOC(=O)c1nc(CN)n(C)n1	144509769	VUYILKQGKDVUMP-UHFFFAOYSA-N	184.199	-0.550	0	50	ABAA	
NC[C@H](C(N)=O)C(F)(F)F	215235413	OXKKWMVWRRYETM-UWTATZPHSA-N	156.107	-0.391	0	50	ABAA	
Cn1c(=O)n(O)c(=O)c2cccnc21	2325893454	AWAIOXWOSYLYME-UHFFFAOYSA-N	193.162	-0.668	0	50	ABAA	
CCN1C(=O)N[C@@H]2[C@H]1N(C)C(=O)N2C	184462	VPXVBQVDLDSKPV-WDSKDSINSA-N	198.226	-0.319	0	50	ABAA	
CC(C)N[C@@H]1CS(=O)(=O)C[C@H]1O	4952639	GRFDEUUYZDTICX-RNFRBKRXSA-N	193.268	-0.858	0	50	ABAA	
O=C1CCC(=O)N1	5133396	KZNICNPSHKQLFF-UHFFFAOYSA-N	99.089	-0.577	0	50	ABAA	biogenic,in-man
COCCN1C[C@H](CO)CC1=O	11893200	KYIDEFFZCCGIET-SSDOTTSWSA-N	173.212	-0.526	0	50	ABAA	in-vitro
COC(=O)c1cn2c(n1)CNCC2	39114284	AHIJWXPZLFMLRH-UHFFFAOYSA-N	181.195	-0.227	0	50	ABAA	
C[C@@H](N)c1ncnn1C	42383652	OCXIKYJPCILJLE-SCSAIBSYSA-N	126.163	-0.165	0	50	ABAA	in-vitro
Cc1nc2nc[nH]n2c(=O)c1N	136347423	IMHIUKXUWZWDPQ-UHFFFAOYSA-N	165.156	-0.692	0	50	ABAA	
OCCOC1COC1	165615440	AQESVRJZOQPGDW-UHFFFAOYSA-N	118.132	-0.606	0	50	ABAA	
NC(=O)c1cnc(C(=O)O)cn1	238636073	ZIMOOJPJWDBGGB-UHFFFAOYSA-N	167.124	-0.726	0	50	ABAA	
C[C@@H]1CCN[C@H]2C(=O)NC[C@@H]12	1775955538	CDQYHMRHMXOXPD-DSYKOEDSSA-N	154.213	-0.270	0	50	ABAA	
C=CC(=O)N1CCN(CCO)[C@H](C)C1	1875375156	SLBSMNZWEPEANN-SECBINFHSA-N	198.266	-0.303	0	50	ABAA	
C[C@@H]1CNCC[C@@H]1O	4992619	OAQDXXYGSGJMGR-RITPCOANSA-N	115.176	-0.023	0	50	ABAA	in-vitro
C[C@H]1CNC(=O)NC1=O	6481415	NBAKTGXDIBVZOO-VKHMYHEASA-N	128.131	-0.538	0	50	ABAA	endogenous,in-man
COCCCN1CCNCC1	19370776	GWWCQKPWZIASLS-UHFFFAOYSA-N	158.245	-0.072	0	50	ABAA	in-vitro
CCOCCN1CCNCC1	19735769	TXQLUKMSYDOGDH-UHFFFAOYSA-N	158.245	-0.072	0	50	ABAA	in-vitro
C[C@@H]1CCn2nc(C(N)=O)nc2N1	235358390	VHEDIDUKEMCGMS-SCSAIBSYSA-N	181.199	-0.419	0	50	ABAA	
Cn1c(C2CC2)n[nH]c1=O	238562162	WFQQCERIHSPGOM-UHFFFAOYSA-N	139.158	-0.014	0	50	ABAA	
CON(C)C(=O)[C@H]1CC=CCN1	242548704	LTZKAHQXQTVTPG-SSDOTTSWSA-N	170.212	-0.076	0	50	ABAA	
CC(C)n1cc(CN)c(O)nc1=O	257871503	IISNKJLQUOTNRW-UHFFFAOYSA-N	183.211	-0.012	0	50	ABAA	
N=C(N)c1ncccn1	2582833	SZSKAHAHBFDQKN-UHFFFAOYSA-N	122.131	-0.239	0	50	ABAA	in-vitro
Nc1nsc(N)n1	3896990	SLGAYYOOVPWBEU-UHFFFAOYSA-N	116.149	-0.298	0	50	ABAA	in-vitro
Cc1cc(C)n(C[C@@H](O)CO)c(=O)n1	19091237	JSVRIEDMQNZBHE-MRVPVSSYSA-N	198.222	-0.787	0	50	ABAA	in-vitro
NC1CC(O)C1	20446479	JLUZCHOYSPEHES-UHFFFAOYSA-N	87.122	-0.532	0	50	ABAA	in-vitro
CN(C)[C@@H]1CCN(CC(=O)O)C1	32445517	HWZGMQHONNQZJK-SSDOTTSWSA-N	172.228	-0.293	0	50	ABAA	in-vitro
C[C@@H]1CN[C@@H]1C(=O)O	59551374	WDWMCQMMMOWQAP-DMTCNVIQSA-N	115.132	-0.321	0	50	ABAA	
N[C@@H]1CCOC[C@H]1O	70453775	PBQHDTRHGNGTLZ-RFZPGFLSSA-N	117.148	-0.905	0	50	ABAA	in-vitro
NC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)[C@@H]2O	307277601	RXGSRUKSJMUANZ-ZXVYDBTHSA-N	157.213	-0.677	0	50	ABAA	
N[C@@H](C1=NCCN1)C1CC1	307560828	IMKSXUQEGCJJRT-ZCFIWIBFSA-N	139.202	-0.275	0	50	ABAA	
O=C1NC[C@H](O)CC12CCNCC2	584883072	PGLKLRYVJYKCEP-SSDOTTSWSA-N	184.239	-0.763	0	50	ABAA	
C[C@H]1OC2(CN)CC1(C(=O)O)C2	1535648319	LYSWUMTXDAQWQR-LDXLETFUSA-N	171.196	-0.033	0	50	ABAA	
O=C1NS(=O)(=O)[C@H]2CC[C@H]12	1857783958	VJXHOWIHFKURNF-IMJSIDKUSA-N	161.182	-0.775	0	50	ABAA	
CC(=O)N1CSC[C@@H]1C(=O)O	196209	WXTBYSIPOKXCPM-RXMQYKEDSA-N	175.209	-0.008	0	50	ABAA	biogenic,in-vitro
O=C(O)c1nnc[nH]1	4017405	LJVQHXICFCZRJN-UHFFFAOYSA-N	113.076	-0.497	0	50	ABAA	in-vitro
Nc1nc(=O)[nH]c(N)c1N=O	4544057	PIWUDVSEKJAPLD-UHFFFAOYSA-N	155.117	-0.668	0	50	ABAA	
CN1CCN(C)C1=N	8375795	KSESOTWVQYBRLJ-UHFFFAOYSA-N	113.164	-0.202	0	50	ABAA	
C1C[C@H]2CNC[C@@H]2O1	76570254	KUQSQOIIMSDGFF-WDSKDSINSA-N	113.160	-0.005	0	50	ABAA	in-vitro
NC[C@H]1C[C@@H](O)C1	100115998	KOAINJWHBAJGSO-URHBZAFASA-N	101.149	-0.284	0	50	ABAA	
O=C(O)[C@@H]1[C@H]2CCNC[C@@H]21	238642293	ACLOABGXXHOMFW-HCWXCVPCSA-N	141.170	-0.074	0	50	ABAA	
O[C@@H]1C[C@H]2NCC[C@@H]12	257861143	VQIILGJJJQKLPC-HSUXUTPPSA-N	113.160	-0.271	0	50	ABAA	
CCC(=O)N1CC(N[C@@H]2CCOC2)C1	1157007412	XCVUXNHCNSKJKH-MRVPVSSYSA-N	198.266	-0.014	0	50	ABAA	
CCN(CC)CC(N)=O	1675027	PPQDYOBQQWPTIS-UHFFFAOYSA-N	130.191	-0.187	0	50	ABAA	in-vitro
NNC[C@H]1CCOC1	19398302	QNSWVOXQANTIEO-RXMQYKEDSA-N	116.164	-0.514	0	50	ABAA	
NC(=O)c1ccc(N)nc1	19796190	ZLWYEPMDOUQDBW-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
CC1(C)C(=O)NCCS1(=O)=O	91241699	DUEDDLHCRORJBW-UHFFFAOYSA-N	177.225	-0.690	0	50	ABAA	
COC(=O)C(F)C(=O)OC	158096	ZVXHZSXYHFBIEW-UHFFFAOYSA-N	150.105	-0.330	0	50	ABAA	in-vitro
C1COC(C2=NCCO2)=N1	1723338	KKKKCPPTESQGQH-UHFFFAOYSA-N	140.142	-0.156	0	50	ABAA	in-vitro
CC[C@@H](O)[C@@H](N)C(=O)O	2020211	LGVJIYCMHMKTPB-QWWZWVQMSA-N	133.147	-0.831	0	50	ABAA	in-vitro
N=C(N)NCCCCCO	2534065	FYDLXTRMKJRISK-UHFFFAOYSA-N	145.206	-0.368	0	50	ABAA	in-vitro
CCNC(=O)[C@H]1CCNC1	19093213	NCVNYUIISCOCSN-LURJTMIESA-N	142.202	-0.268	0	50	ABAA	in-vitro
O=C1NC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@H]12	100492631	VKWSKNKAHKHDRI-ZXXMMSQZSA-N	167.164	-0.564	0	50	ABAA	
c1nnc2n1NCCC2	149427895	LMRUYPDUZUTABP-UHFFFAOYSA-N	124.147	-0.232	0	50	ABAA	
OC1(c2c[nH]nn2)CCNCC1	307544493	WHLYOKPDJLEMRO-UHFFFAOYSA-N	168.200	-0.624	0	50	ABAA	
COC(=O)c1cnc(C2CNC2)nc1	498041285	QPCWSZKOOXJZEV-UHFFFAOYSA-N	193.206	-0.050	0	50	ABAA	
O=c1[nH]c2cocc2[nH]c1=O	121401	ILEIFTCMBOPBAP-UHFFFAOYSA-N	152.109	-0.191	0	50	ABAA	
C[C@H]1OC(=O)[C@@H](C)OC1=O	389773	JJTUDXZGHPGLLC-QWWZWVQMSA-N	144.126	-0.137	0	50	ABAA	in-man
CCCC[C@H](N)C(N)=O	3606176	YTIHIRCOUAPRCS-YFKPBYRVSA-N	130.191	-0.011	0	50	ABAA	in-vitro
COC(=O)[C@@H](N)C(C)=O	13549668	JJJKPDCCZFMOJD-BYPYZUCNSA-N	131.131	-0.924	0	50	ABAA	
CN1C(=O)NC2(CCNCC2)C1=O	14000446	NLITZISVKPYCPP-UHFFFAOYSA-N	183.211	-0.710	0	50	ABAA	in-vitro
Cc1cc(=O)[nH]c(CN)n1	19089801	NQUHWZJWGWWYGB-UHFFFAOYSA-N	139.158	-0.463	0	50	ABAA	in-vitro
CCN1CCC(NN)CC1	19400158	JEPPETICQHZFGZ-UHFFFAOYSA-N	143.234	-0.066	0	50	ABAA	in-vitro
COC(=O)CCOCCO	26515424	CQAKPCZOXXRLJA-UHFFFAOYSA-N	148.158	-0.442	0	50	ABAA	in-vitro
CC[C@]1(C(=O)O)COCCN1	84308095	VLJZQDDNOFFEQM-SSDOTTSWSA-N	159.185	-0.160	0	50	ABAA	in-vitro
CN1C[C@H]2[C@H](N)[C@H]2C1	100058831	YSRSYYHGSQMAFV-FMCRUOTFSA-N	112.176	-0.495	0	50	ABAA	in-vitro
CSc1ncc(C(N)=O)c(N)n1	161434	AONIFFIPDOWSDB-UHFFFAOYSA-N	184.224	-0.120	0	50	ABAA	in-vitro
NC(=O)C(Cc1ccccc1)C(N)=O	396373	RBRUESIJXFRMJA-UHFFFAOYSA-N	192.218	-0.184	0	50	ABAA	
O[C@@H]1CC[C@@H](O)C1	406954	NUUPJBRGQCEZSI-RFZPGFLSSA-N	102.133	-0.108	0	50	ABAA	in-vitro
NC(=O)c1ccncc1C(=O)O	967289	PUXXPJODVNKSAT-UHFFFAOYSA-N	166.136	-0.121	0	50	ABAA	
Nc1nonc1-c1ncon1	1052718	XHCUQOVMSNRPKS-UHFFFAOYSA-N	153.101	-0.298	0	50	ABAA	in-vitro
COC(=O)CNC(=O)[C@H]1CCCO1	10039844	JXNSSRFWPGMRGF-ZCFIWIBFSA-N	187.195	-0.545	0	50	ABAA	
CN1CCC(N2CCNCC2)CC1	19688606	OHUMKYGINIODOY-UHFFFAOYSA-N	183.299	-0.014	0	50	ABAA	in-vitro
CN1CCN(C)[C@H](CO)C1	22035354	ZEHZRJZZIYNPKU-ZETCQYMHSA-N	144.218	-0.776	0	50	ABAA	in-vitro
NC(=O)N1CC[C@@H](N)C1	50241724	OCDRJDSKYRJZEI-SCSAIBSYSA-N	129.163	-0.902	0	50	ABAA	in-vitro
C[C@H]1CNS(=O)(=O)C1	126901027	ZJNXUAJQNBXKSL-BYPYZUCNSA-N	135.188	-0.445	0	50	ABAA	in-vitro
NC1CC(CS(N)(=O)=O)C1	1857780815	QVJNUIGZODOXFB-UHFFFAOYSA-N	164.230	-0.988	0	50	ABAA	
Cc1ncc(CO)c(N)n1	895559	VUTBELPREDJDDH-UHFFFAOYSA-N	139.158	-0.140	0	50	ABAA	in-vivo,metabolite
CC(C)(O)C(=O)O	1673419	BWLBGMIXKSTLSX-UHFFFAOYSA-N	104.105	-0.158	0	50	ABAA	endogenous,in-man
CCOC(=O)[C@@H](N)[C@@H](C)O	14983113	JNTDLWHHJMGLGD-UHNVWZDZSA-N	147.174	-0.742	0	50	ABAA	
CC[C@@]1(C)NCCNC1=O	40174760	HRLGRZNOSFTARL-SSDOTTSWSA-N	142.202	-0.126	0	50	ABAA	in-vitro
O=C(O)[C@]1(F)CNCC12COC2	306278035	VTUCMTYZOBONKZ-SSDOTTSWSA-N	175.159	-0.601	0	50	ABAA	
Cn1nnnc1N1CCOCC1	306537318	RJNGKUGHUQPKTM-UHFFFAOYSA-N	169.188	-0.953	0	50	ABAA	
C[C@H](O)COCCOCCO	2044007	SNBFDVVWWLGGFD-ZETCQYMHSA-N	164.201	-0.607	0	50	ABAA	
NNc1cn[nH]c(=O)c1Cl	8622317	OIGROUYSAFLMAO-UHFFFAOYSA-N	160.564	-0.291	0	50	ABAA	in-vitro
Nc1nnc(CN2CCC(N)CC2)[nH]1	253495857	TUHFZBRXDANXQQ-UHFFFAOYSA-N	196.258	-0.690	0	50	ABAA	
Cn1nccc1-c1[nH]nnc1CN	725257188	IMRMLUVCWSMOIZ-UHFFFAOYSA-N	178.199	-0.336	0	50	ABAA	
NN1C(=O)CCC1=O	1574106	FLTYUHLOJTZHAP-UHFFFAOYSA-N	114.104	-0.991	0	50	ABAA	in-vitro
CC(C)[C@H](NC(=O)CCN)C(=O)O	1607140	DVIZUEAPVZZYCO-ZETCQYMHSA-N	188.227	-0.439	0	50	ABAA	
CC(=O)N1CCC(N)CC1	2530002	NLHBHVGPMMXWIM-UHFFFAOYSA-N	142.202	-0.044	0	50	ABAA	in-vitro
O=C(O)c1ccc(C(=O)O)nn1	4202507	FJPJFQGISLJONZ-UHFFFAOYSA-N	168.108	-0.127	0	50	ABAA	
O=C1CCC[C@@H](C(=O)O)N1	12647844	FZXCPFJMYOQZCA-BYPYZUCNSA-N	143.142	-0.260	0	50	ABAA	biogenic,in-vitro
COC(OC)C(=O)O	15262106	PHELOKYCCWVWFE-UHFFFAOYSA-N	120.104	-0.310	0	50	ABAA	
COC(=O)[C@@H](F)CO	91301319	GUEGCFMMLFMGAJ-VKHMYHEASA-N	122.095	-0.510	0	50	ABAA	in-vitro
Cn1c(S)nnc1CCCN	252494581	NYZLIYAEACQJTL-UHFFFAOYSA-N	172.257	-0.005	0	50	ABAA	
CC1(C)C[C@H](O)CNC1=O	258418582	BTOSJYCPCDJBFH-YFKPBYRVSA-N	143.186	-0.107	0	50	ABAA	
O=S1(=O)NCCCN1C1CC1	259118861	HAOAIVLPHKIKQR-UHFFFAOYSA-N	176.241	-0.311	0	50	ABAA	
N=C(O)c1cc(S(N)(=O)=O)on1	334163838	MLWWHEXGCBOCAG-UHFFFAOYSA-N	191.168	-0.795	0	50	ABAA	
Cc1cc(C(=O)NCCO)nc(C)n1	680400059	NIEDSSNEKAXQLZ-UHFFFAOYSA-N	195.222	-0.184	0	50	ABAA	
COC(=O)C1(C(=O)OC)CCNC1	1775956658	JBSFYFLUQBZDQQ-UHFFFAOYSA-N	187.195	-0.688	0	50	ABAA	
CO[C@H](CN)CCS(C)(=O)=O	1875287785	ZOMIMKBRKPKEQU-LURJTMIESA-N	181.257	-0.605	0	50	ABAA	
COC1(OC)CC[C@@H]1S(N)(=O)=O	1875347859	UKWJSJZXYSEBPC-YFKPBYRVSA-N	195.240	-0.574	0	50	ABAA	
CN(C)CCO	1641058	UEEJHVSXFDXPFK-UHFFFAOYSA-N	89.138	-0.460	0	50	ABAA	endogenous,in-man
Cc1cnc(C(=O)NCCCN)cn1	2528731	ZEEBCBJRWYAJQJ-UHFFFAOYSA-N	194.238	-0.136	0	50	ABAA	
S=C1CNC(=S)CN1	5566537	WZZNXLLUTNONRL-UHFFFAOYSA-N	146.240	-0.166	0	50	ABAA	
NC(=O)C(F)F	8297748	ZMIBIIAWFMCVFD-UHFFFAOYSA-N	95.048	-0.263	0	50	ABAA	
CN1CCN(C)CC1	19366060	RXYPXQSKLGGKOL-UHFFFAOYSA-N	114.192	-0.136	0	50	ABAA	in-vitro
O=C1C[C@@H](O)CN1C1CC1	23847491	RCKOGCBGTKIOBL-ZCFIWIBFSA-N	141.170	-0.258	0	50	ABAA	in-vitro
CCc1nnc2n1CCNC2	24539693	KYAGGLONXREQED-UHFFFAOYSA-N	152.201	-0.056	0	50	ABAA	in-vitro
O=C1N[C@@H]2CCC[C@@H]1NC2=O	101366917	XOIUKOIAFYDLGS-SYDPRGILSA-N	154.169	-0.847	0	50	ABAA	
Nc1cc(CCCO)n[nH]1	259216400	LOIYMZUMDRBEMQ-UHFFFAOYSA-N	141.174	-0.083	0	50	ABAA	
O=C(O)[C@H]1NCC[C@@H]1N1CCCC1	263619716	FHXZDPXVBXFPPN-YUMQZZPRSA-N	184.239	-0.103	0	50	ABAA	
O=S(=O)(C(F)F)[C@H]1CCNC1	1875391515	NIMFUQFPRBCXNT-BYPYZUCNSA-N	185.195	-0.014	0	50	ABAA	
NC(=O)c1cc(C(=O)N2CCC2)n[nH]1	2325779177	MOLBTGMBGUWAAB-UHFFFAOYSA-N	194.194	-0.646	0	50	ABAA	
CC(C)NC[C@@H](O)CO	2560751	YKBZGEJJKPNRSI-ZCFIWIBFSA-N	133.191	-0.662	0	50	ABAA	in-vitro
COC(=O)/C=C1\SC(=N)NC1=O	4280295	LBJCXPYWDNQVEC-IHWYPQMZSA-N	186.192	-0.159	0	50	ABAA	
C1CNOC1	6645276	CIISBYKBBMFLEZ-UHFFFAOYSA-N	73.095	-0.089	0	50	ABAA	in-vitro
COC(=O)/C=C/N	21297651	YHNZLOOOVQYYCP-NSCUHMNNSA-N	101.105	-0.368	0	50	ABAA	
NN1CCCCC1=O	21298954	MDCDHGVIPGMQNR-UHFFFAOYSA-N	114.148	-0.127	0	50	ABAA	in-vitro
NCCc1cn[nH]n1	82411811	AABPWPFQPIDMQQ-UHFFFAOYSA-N	112.136	-0.694	0	50	ABAA	in-vitro
O=C1[C@H]2CNC[C@H]1C2	100770324	FVNUZDIUQQCLJT-RFZPGFLSSA-N	111.144	-0.205	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CC[C@@H](C(N)=O)C1	114641799	XXYUQCRBRUNRET-RFZPGFLSSA-N	156.185	-0.627	0	50	ABAA	
CCOC(=O)[C@@H]1CNC[C@H]1O	205078215	KWCCUOFJQUMIMH-PHDIDXHHSA-N	159.185	-0.870	0	50	ABAA	
CO[C@@H]1COCC[C@H]1CN	211859092	HMZCMIDPBAMNKC-NKWVEPMBSA-N	145.202	-0.003	0	50	ABAA	
NC(=O)N1CCC[C@@H]1C(=O)O	403626	RTNFBJXLYMERBB-SCSAIBSYSA-N	158.157	-0.386	0	50	ABAA	endogenous,in-vitro
Cn1ncc(N)c1C(N)=O	2565710	QGURFMMGHWBSEV-UHFFFAOYSA-N	140.146	-0.899	0	50	ABAA	in-vitro
Cc1nonc1C(=O)NCC(=O)O	2573573	KMFMNUWENSCPHR-UHFFFAOYSA-N	185.139	-0.808	0	50	ABAA	in-vitro
CC(C)[C@H](O)[C@@]12NC(=O)C[C@@H]1OC2=O	27644137	HKJIEDVBDJEURI-GCHGDONOSA-N	199.206	-0.813	0	50	ABAA	in-vitro
CN1C[C@@]2(CCNC2)OC1=O	67425226	AHPCMZJMUHLTAO-ZETCQYMHSA-N	156.185	-0.200	0	50	ABAA	in-vitro
C=C[SnH4+2]C=C	169747117	WBAPNGUKTQWMTN-UHFFFAOYSA-N	176.835	-0.093	0	50	ABAA	
O=C(O)[C@@H]1[C@@H]2CCNC[C@H]21	250793923	ACLOABGXXHOMFW-HSUXUTPPSA-N	141.170	-0.074	0	50	ABAA	
O=c1[nH]c(=O)c2ncsc2[nH]1	1619203	XYKSLGUQLMACHQ-UHFFFAOYSA-N	169.165	-0.327	0	50	ABAA	in-vitro
C[C@@H]1NC(=O)NC1=O	1701819	VMAQYKGITHDWKL-REOHCLBHSA-N	114.104	-0.786	0	50	ABAA	biogenic,in-vitro
OCCc1cn[nH]c1	2549368	YVQFZSHMTCZYMI-UHFFFAOYSA-N	112.132	-0.056	0	50	ABAA	in-vitro
O=c1[nH]cnc2ccnn12	6500022	NYNNJBKGLLSTAZ-UHFFFAOYSA-N	136.114	-0.582	0	50	ABAA	in-vitro
Cc1nc(N)nn1C	17024971	IUOZPYYXZYMRIJ-UHFFFAOYSA-N	112.136	-0.294	0	50	ABAA	in-vitro
NCCN1CCOCC1	19230134	RWIVICVCHVMHMU-UHFFFAOYSA-N	130.191	-0.723	0	50	ABAA	biogenic,in-vivo
O=C(O)Cn1ccnc1	19735340	QAFBDRSXXHEXGB-UHFFFAOYSA-N	126.115	-0.032	0	50	ABAA	endogenous,in-man
O=C1NCC12CCNCC2	95080170	ZSJNNIPCNKKLHD-UHFFFAOYSA-N	140.186	-0.514	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CN2CC3CC2(CO1)C3	585139470	NCYZTCDXDVNMAT-CRMOQAEOSA-N	183.207	-0.066	0	50	ABAA	
C1NCC23COCC12COC3	950757191	FYUKUFHQOLWNCY-UHFFFAOYSA-N	155.197	-0.377	0	50	ABAA	
CCNC1(C(N)=O)CCNCC1	410143	AVEQCXBQACLXDJ-UHFFFAOYSA-N	171.244	-0.797	0	50	ABAA	in-vitro
COC(=O)[C@H](N)CCCCN	1785119	KPNBUPJZFJCCIQ-ZCFIWIBFSA-N	160.217	-0.384	0	50	ABAA	
CCOC(=O)Cc1nn[nH]n1	4218258	NAOHMNNTUFFTBF-UHFFFAOYSA-N	156.145	-0.695	0	50	ABAA	in-vitro
CCS(=O)(=O)[C@@H](C)C(=O)O	19092834	XJHWXYSBAFKSCW-BYPYZUCNSA-N	166.198	-0.106	0	50	ABAA	in-vitro
CC1(C)O[C@H]2[C@H](N)O[C@H](CO)[C@H]2O1	35644743	YBKLOBJKCMDMHA-DBRKOABJSA-N	189.211	-0.818	0	50	ABAA	in-vitro
NS(=O)(=O)CC1CC1	38136998	GTPINKYWKTZDBU-UHFFFAOYSA-N	135.188	-0.315	0	50	ABAA	in-vitro
Cc1nccnc1OC[C@@H](O)CO	71773116	ADCWCQDKAHGGGY-ZETCQYMHSA-N	184.195	-0.483	0	50	ABAA	
CC(C)(N)C1CNC1	146375840	WVCRBICCGUPXHL-UHFFFAOYSA-N	114.192	-0.057	0	50	ABAA	
NC(=O)N[C@H]1CCCNCC1	215685450	FDPBEKRDJYDLHO-LURJTMIESA-N	157.217	-0.203	0	50	ABAA	
OP(O)O	245189300	OJMIONKXNSYLSR-UHFFFAOYSA-N	81.995	-0.810	0	50	ABAA	endogenous,in-vitro
Oc1nnc(O)n1-c1cc[nH]n1	575562377	KKBFTNKGNQXEIL-UHFFFAOYSA-N	167.128	-0.598	0	50	ABAA	
COC(=O)c1cc[nH]c(=O)n1	331877	BJFHABUKRPPLGH-UHFFFAOYSA-N	154.125	-0.444	0	50	ABAA	
COC(=O)[C@H](N)CCC(=O)O	13540126	SEWIYICDCVPBEW-SCSAIBSYSA-N	161.157	-0.649	0	50	ABAA	in-vitro
Nc1nc(N)nc(C2CCNCC2)n1	15442151	MRQNGLFOTUOBAB-UHFFFAOYSA-N	194.242	-0.497	0	50	ABAA	
CCNC(=O)CO	34588014	HWVOWKVXWMUGMS-UHFFFAOYSA-N	103.121	-0.885	0	50	ABAA	
CNCCCC(N)=O	37477601	COTFQUPGWBMXMW-UHFFFAOYSA-N	116.164	-0.529	0	50	ABAA	
CCCCOC(=O)C(N)=O	1586740	JQOLMUGUXNNIOR-UHFFFAOYSA-N	145.158	-0.185	0	50	ABAA	in-vitro
CSCC[C@H](NC(N)=O)C(=O)O	2087308	DEWDMTSMCKXBNP-BYPYZUCNSA-N	192.240	-0.139	0	50	ABAA	endogenous,in-vitro
C[n+]1ccccc1S(=O)(=O)O	2569178	YBNCNAMRNBKKMS-UHFFFAOYSA-O	174.201	-0.242	0	50	ABAA	in-vitro
COC(=O)c1cccc[n+]1OC	15781059	GBTQGCZJCGDREE-UHFFFAOYSA-N	168.172	-0.181	0	50	ABAA	
CN1CCN(CC(N)=S)CC1	23354511	KAUKVYOVJQGSKW-UHFFFAOYSA-N	173.285	-0.480	0	50	ABAA	in-vitro
NC(=O)C1=C(N)SCC1	34386122	RYEIGLWKBYXZAT-UHFFFAOYSA-N	144.199	-0.221	0	50	ABAA	
N[C@H](C[C@@H]1CCOC1)C(=O)O	49688646	OTUZUAJROYEUAS-NTSWFWBYSA-N	159.185	-0.175	0	50	ABAA	in-vitro
OCCC[C@H](O)[C@H](O)CCCO	71774176	WVLKYFBXUJPYBN-OCAPTIKFSA-N	178.228	-0.747	0	50	ABAA	
N[C@H]1CC[C@@H](C(=O)O)C[C@@H]1O	141790534	CNQGYYKZRTYCLG-SRQIZXRXSA-N	159.185	-0.441	0	50	ABAA	
O=C(O)c1cnn([C@H]2CCOC2)n1	1875357953	CXXNBEOIZPJLBT-YFKPBYRVSA-N	183.167	-0.062	0	50	ABAA	
NC1CC(C(=O)O)C1	3647583	YRGRLZXBOJQQDP-UHFFFAOYSA-N	115.132	-0.192	0	50	ABAA	
O=C1CC[C@@]2(CN1)COC(=O)C2	19865417	HSRRZDNWZFAKSD-MRVPVSSYSA-N	169.180	-0.170	0	50	ABAA	
C1CN2CC[C@@H](C2)N1	20418083	KYCAEEFYFFBAAP-LURJTMIESA-N	112.176	-0.336	0	50	ABAA	
COCCc1noc(CN)n1	21953337	VBTBHNJQCHTJIQ-UHFFFAOYSA-N	157.173	-0.283	0	50	ABAA	in-vitro
CC(C)NC(=O)NCCN	35287446	AKJJTXGNHCANIF-UHFFFAOYSA-N	145.206	-0.347	0	50	ABAA	in-vitro
O=C(O)[C@H]1C[C@@H](O)C1	100009211	ZSHGVMYLGGANKU-JPYJGEKTSA-N	116.116	-0.158	0	50	ABAA	
CCO[C@H]1COC[C@H]1N	199491402	DHKFYFFNUUVCHK-RITPCOANSA-N	131.175	-0.251	0	50	ABAA	
CN1CCN=C1C1CNC1	1535639583	RBDQIZDZKSQNPR-UHFFFAOYSA-N	139.202	-0.450	0	50	ABAA	
C[C@H]1C(=O)OC[C@@H]1C(=O)O	407943	WXUISPWOIMGQAO-DMTCNVIQSA-N	144.126	-0.120	0	50	ABAA	in-vitro
CC(=O)NCCCCNCCCN	1532818	FONIWJIDLJEJTL-UHFFFAOYSA-N	187.287	-0.159	0	50	ABAA	endogenous,in-man
N[C@@H]1CC[C@H]1C(=O)O	1606876	NSQMWZLLTGEDQU-QWWZWVQMSA-N	115.132	-0.192	0	50	ABAA	
CC(=O)NCCO	1687364	PVCJKHHOXFKFRP-UHFFFAOYSA-N	103.121	-0.885	0	50	ABAA	in-vitro
CNC(=O)CCN	19256499	BFJOJIJWHRDGQO-UHFFFAOYSA-N	102.137	-0.919	0	50	ABAA	in-vitro
Nc1nc(N2CCC(N)CC2)n[nH]1	229015771	DMZDAKKVYLUROQ-UHFFFAOYSA-N	182.231	-0.686	0	50	ABAA	
CC[C@H](N)[C@@]1(O)CCS(=O)(=O)C1	958527685	DMKMSVACZOFQQE-NKWVEPMBSA-N	193.268	-0.727	0	50	ABAA	
COC(=O)[C@@]1(N)C[C@H](O)C1(C)C	1857780167	PLUCDXSHEYUNGE-XNCJUZBTSA-N	173.212	-0.352	0	50	ABAA	
C[C@@H](N)CO	2004611	BKMMTJMQCTUHRP-GSVOUGTGSA-N	75.111	-0.674	0	50	ABAA	in-vitro,metabolite
CN1CCC(O)(C(=O)O)CC1	13483728	NNNBLIQDYVJBFR-UHFFFAOYSA-N	159.185	-0.472	0	50	ABAA	in-vitro
CN(C)[C@@H]1COC[C@@H]1O	26894007	AGZUJWAKYFHDAV-RITPCOANSA-N	131.175	-0.692	0	50	ABAA	
COC(=O)c1cnn(C)c1N	34477131	UTGQTDLLIDYCAB-UHFFFAOYSA-N	155.157	-0.211	0	50	ABAA	in-vitro
O=C1N=C(O)[C@@H]2CNC[C@@H]12	88604428	TXVCGCJYCUKMIM-QWWZWVQMSA-N	140.142	-0.681	0	50	ABAA	in-vitro
Cc1nc([C@H]2CNCCN2)n[nH]1	241301055	LPYSMDISJSPQKL-ZCFIWIBFSA-N	167.216	-0.653	0	50	ABAA	
n1[nH]nc2c1Nc1nonc1N2	1194591	MRCXJRHHMYIJLB-UHFFFAOYSA-N	165.116	-0.012	0	50	ABAA	
O=C1NCCCN1	1577583	NQPJDJVGBDHCAD-UHFFFAOYSA-N	100.121	-0.311	0	50	ABAA	
Nc1c[nH]ccc1=O	8672849	OIIBRAGQGFLUFI-UHFFFAOYSA-N	110.116	-0.043	0	50	ABAA	in-vitro
CNC(=O)CCO	34588017	TWOQEKLRIJBDSY-UHFFFAOYSA-N	103.121	-0.885	0	50	ABAA	in-vitro
NCCCC[C@H](N)CO	35923510	LTGPFZWZZNUIIK-LURJTMIESA-N	132.207	-0.565	0	50	ABAA	in-vitro
COC(=O)C12C3C4C1C1C2C3C41CN	200367391	FSXFBANXWDQTKR-UHFFFAOYSA-N	191.230	-0.144	0	50	ABAA	
CS(=O)(=O)N[C@H]1CC[C@@H](N)C1	217868306	ATORRVRZLFUGGD-RITPCOANSA-N	178.257	-0.585	0	50	ABAA	
Nc1nc([C@@H]2CCCN2)cc(=O)[nH]1	74303746	ZAVSYFWTAONJOE-YFKPBYRVSA-N	180.211	-0.223	0	50	ABAA	
CN(C)[C@]1(C(N)=O)CCCNC1	214007903	QXKRGTYGHNHDLV-MRVPVSSYSA-N	171.244	-0.845	0	50	ABAA	
NC1(CCO)CCNCC1	238608793	KBWQJDSPCXZXAO-UHFFFAOYSA-N	144.218	-0.550	0	50	ABAA	
CON(C)C(=O)[C@@H]1CC=CCN1	242548705	LTZKAHQXQTVTPG-ZETCQYMHSA-N	170.212	-0.076	0	50	ABAA	
C[C@@H](O)C1(S(C)(=O)=O)CC1	1535646054	OZMLHLBMMYWDDF-RXMQYKEDSA-N	164.226	-0.056	0	50	ABAA	
C[C@H](O)c1n[nH]c([C@@H](C)N)n1	1772771446	DQHIEWSGKAPKBS-DMTCNVIQSA-N	156.189	-0.122	0	50	ABAA	
N[C@]1(C(=O)O)C[C@H](O)C12CCC2	1857529571	FPRKZYXRXCWICT-XNCJUZBTSA-N	171.196	-0.297	0	50	ABAA	
O=C1CCCNC[C@@H]2CNCCN12	2325712129	RIOLNQIRYCEABW-MRVPVSSYSA-N	183.255	-0.830	0	50	ABAA	
C[n+]1ccnc(C(N)=O)c1	3177932	QIPHYZXWISZMOL-UHFFFAOYSA-O	138.150	-0.995	0	50	ABAA	
CC[C@H](C[C@H](N)C(=O)O)C(=O)O	3200680	JPMICTZIAZZHCD-UHNVWZDZSA-N	175.184	-0.101	0	50	ABAA	
NC[C@@H]1CC(=O)N(C2CC2)C1	19089206	MSTPQGZGGMDGMH-LURJTMIESA-N	154.213	-0.044	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC[C@H](CN)C1	19093320	LBPIQDBVEKSDQZ-SSDOTTSWSA-N	192.284	-0.383	0	50	ABAA	
CN1CCN(CCCN)CC1	19366248	RGUABPVONIGVAT-UHFFFAOYSA-N	157.261	-0.417	0	50	ABAA	in-vitro
O=C(O)CN1CC[C@@H](O)C1	22011331	IMLUKRLXBCGVBF-RXMQYKEDSA-N	145.158	-0.862	0	50	ABAA	in-vitro
NC1CCN(CCO)CC1	22178285	NMWIFNPFFNFXPB-UHFFFAOYSA-N	144.218	-0.598	0	50	ABAA	in-vitro
NCCN1CCC[C@@H](O)C1	32445490	BJPWBQHXJAUDQL-SSDOTTSWSA-N	144.218	-0.598	0	50	ABAA	in-vitro
NS(=O)(=O)[C@H]1C[C@H]2CC[C@H]1O2	238852513	GJJRBQXKNGFCRJ-PBXRRBTRSA-N	177.225	-0.405	0	50	ABAA	
C[C@@H](O)CN(C[C@@H](C)O)N=O	4820537	MNIGYIKCFSPQRJ-PHDIDXHHSA-N	162.189	-0.269	0	50	ABAA	in-vitro
CC[C@@H]1COCC(=O)N1	19092459	CXYFOAYSBFEKMT-RXMQYKEDSA-N	129.159	-0.089	0	50	ABAA	in-vitro
O=C(O)[C@H]1CNCCCO1	42684279	FDLNENLTODPZIY-RXMQYKEDSA-N	145.158	-0.551	0	50	ABAA	
CCNCC(=O)N[C@H](C)COC	44294688	PVUCMNUFHRBTOL-SSDOTTSWSA-N	174.244	-0.253	0	50	ABAA	
O=C1O[C@@H]2C=CC[C@H]2[C@H]1O	147851476	LOTRXPYWDQSASJ-HSUXUTPPSA-N	140.138	-0.151	0	50	ABAA	
[BH3-][n+]1ccccc1C	169748260	JWXUMNOOAYRPKH-UHFFFAOYSA-N	106.965	-0.589	0	50	ABAA	
COC(=O)[C@]1(C)CNCCO1	218463764	LXYJUDRMTALDJH-ZETCQYMHSA-N	159.185	-0.462	0	50	ABAA	
CCn1nncc1OCCN	300793059	YWBADNJDRLUSKY-UHFFFAOYSA-N	156.189	-0.365	0	50	ABAA	
COC(=O)[C@@H]1NCC12CCOCC2	521398689	ARBGMWHLVHNLBB-ZETCQYMHSA-N	185.223	-0.072	0	50	ABAA	
O=C(O)[C@H]1CNCc2nccn2C1	1772716157	UEAJNPYBMAPPTB-LURJTMIESA-N	181.195	-0.313	0	50	ABAA	
NC(=O)N1CC[C@@H](N2CCCC2=O)C1	1857779556	IMKNKQFRLPCUKS-SSDOTTSWSA-N	197.238	-0.238	0	50	ABAA	
C[C@@H]1CC(=O)NC(=O)N1	410123	XQLIRTZXJDEQAO-GSVOUGTGSA-N	128.131	-0.396	0	50	ABAA	in-vitro
NC(=O)c1n[nH]cc1N	1072662	JVXDFTZWKFHULK-UHFFFAOYSA-N	126.119	-0.909	0	50	ABAA	in-vitro
CN(C)S(C)(=O)=O	1693132	WCFDSGHAIGTEKL-UHFFFAOYSA-N	123.177	-0.492	0	50	ABAA	in-vitro
CN1CCC[C@@H](C(N)=O)C1	5608099	JCMBUJZAIZUVKK-ZCFIWIBFSA-N	142.202	-0.187	0	50	ABAA	
Nc1nc(N2CCOCC2)cc(=O)[nH]1	18254527	HRJPJKYVYIRMPZ-UHFFFAOYSA-N	196.210	-0.811	0	50	ABAA	
O=C(O)[C@H]1CSC2(COC2)N1	87606333	NJDSREBGCYDCFW-SCSAIBSYSA-N	175.209	-0.498	0	50	ABAA	
O[C@@H]1CNCC[C@H]1F	95742584	CJAXOFJRWIZALN-RFZPGFLSSA-N	119.139	-0.321	0	50	ABAA	in-vitro
CO[C@H]1CCNC[C@H]1C(=O)O	213780142	MVZVSBABUWKGOC-RITPCOANSA-N	159.185	-0.305	0	50	ABAA	
C[C@@]1(CCCO)C(=N)NNC1=O	390822107	FGWMMTPEGPXEDW-SSDOTTSWSA-N	171.200	-0.623	0	50	ABAA	
Cc1nnc2[nH]cc(C(=O)O)c(=O)n12	7425242	BZMFQSGLZIGNNP-UHFFFAOYSA-N	194.150	-0.576	0	50	ABAA	
Cn1cc(CCO)cn1	19087703	ZQEOCSYOGWFPTB-UHFFFAOYSA-N	126.159	-0.045	0	50	ABAA	in-vitro
C1CNNC1	19170183	USPWKWBDZOARPV-UHFFFAOYSA-N	72.111	-0.516	0	50	ABAA	in-vitro
COC(=O)C1(O)CCOCC1	32915124	YMKUGBABAIVMLG-UHFFFAOYSA-N	160.169	-0.299	0	50	ABAA	in-vitro
CCOC(=O)CN(C)S(C)(=O)=O	47852790	KDGBBRFBCPCHDS-UHFFFAOYSA-N	195.240	-0.559	0	50	ABAA	in-vitro
N[C@H]1CNC(=O)C12CCC2	107115558	DBJORCIZFLDOKK-YFKPBYRVSA-N	140.186	-0.386	0	50	ABAA	
COc1cnc(CO)cn1	147513785	CNUNPQXDDJYAEE-UHFFFAOYSA-N	140.142	-0.023	0	50	ABAA	in-vitro
COC(=O)Cc1cc(=O)[nH]c(N)n1	401664	BQKKDFSYRPCJOS-UHFFFAOYSA-N	183.167	-0.932	0	50	ABAA	
CCOC(=O)[C@@H](C)S(=O)(=O)O	3075435	UMCNPUBGDLSUEW-SCSAIBSYSA-N	182.197	-0.174	0	50	ABAA	
CCOC(=O)c1c(N)n[nH]c1N	6463766	HRAWNPOJGRIJSB-UHFFFAOYSA-N	170.172	-0.249	0	50	ABAA	
COCc1nc(CN)no1	16944101	FRXKNDQQHJFIIM-UHFFFAOYSA-N	143.146	-0.325	0	50	ABAA	in-vitro
Cn1ncnc1CO	22060844	QUAQZVSGXQVIEP-UHFFFAOYSA-N	113.120	-0.693	0	50	ABAA	in-vitro
O=C1N[C@@H](CO)CO1	34301329	MEXGFDVEUOGVFI-VKHMYHEASA-N	117.104	-0.913	0	50	ABAA	in-vitro
CN(C)C[C@H]1COCCN1	83141829	BJCCGQRWHQSBLQ-ZETCQYMHSA-N	144.218	-0.464	0	50	ABAA	in-vitro
C=CC(=O)N1CCO[C@H](C(=O)NC)C1	1875365344	ZBBOMPFOYJVRCM-ZETCQYMHSA-N	198.222	-0.854	0	50	ABAA	
NS(=O)(=O)N1CCCCC1	1714266	FLKRMXAWABTWSH-UHFFFAOYSA-N	164.230	-0.324	0	50	ABAA	in-vitro
CNC[C@H]1CCC(=O)N1	20285949	NKDYHCPYSXTJNL-RXMQYKEDSA-N	128.175	-0.516	0	50	ABAA	
C[C@@H](N)CN1CCCC1=O	23068168	SRQRJFRBBMWDKF-ZCFIWIBFSA-N	142.202	-0.044	0	50	ABAA	in-vitro
Cc1nc(N)no1	39191860	JEEUSAKCHSWJKO-UHFFFAOYSA-N	99.093	-0.040	0	50	ABAA	in-vitro
O[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1O	67425247	DRMYYXZTYHVCSQ-YWIQKCBGSA-N	157.213	-0.662	0	50	ABAA	
CNCN1C(=O)CSC1=O	334163619	YYZBINXSXDDTFG-UHFFFAOYSA-N	160.198	-0.141	0	50	ABAA	
COC(=O)C1=NO[C@@]2(CCNC2)C1	584880046	VFSFTHGCKKAHBP-QMMMGPOBSA-N	184.195	-0.332	0	50	ABAA	
NCCCNCCCN	1529642	OTBHHUPVCYLGQO-UHFFFAOYSA-N	131.223	-0.726	0	50	ABAA	endogenous,in-man
COCc1nnc(COC)n1N	2511151	QMTIGFLCQANSAT-UHFFFAOYSA-N	172.188	-0.715	0	50	ABAA	
CC1(C)OC[C@@H](O)[C@@H](CCO)O1	71786893	CGZUCGXGIZOJAJ-RNFRBKRXSA-N	176.212	-0.119	0	50	ABAA	
C[C@H]1[C@@H](C(N)=O)CCN1C	118153929	YCBWYLNEBYIMOF-WDSKDSINSA-N	142.202	-0.188	0	50	ABAA	
NCCCC[C@H]1NC(=S)NC1=O	196309799	LARCJZTURNOIGG-RXMQYKEDSA-N	187.268	-0.512	0	50	ABAA	
C[C@@]1(CO)CNC[C@]1(C)CO	202487900	XVEKHHGNDIQIJC-OCAPTIKFSA-N	159.229	-0.413	0	50	ABAA	
NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	236160016	JVBMCNHIFPWAOF-ZTYPAOSTSA-N	181.191	-0.005	0	50	ABAA	
CN1C[C@H](N)CC[C@@H]1C(=O)O	1857780407	DFMMBSNLMWRFHB-PHDIDXHHSA-N	158.201	-0.508	0	50	ABAA	
NC(=O)C1(C(=O)O)CC1	155796	SDHXFKBMHSJXHA-UHFFFAOYSA-N	129.115	-0.664	0	50	ABAA	in-vitro
CC[C@@H](NC(N)=O)C(=O)O	402800	YZKPZSDKMUSSHE-GSVOUGTGSA-N	146.146	-0.482	0	50	ABAA	in-vitro
CC[C@H](O)[C@H](N)C(=O)O	2020208	LGVJIYCMHMKTPB-IMJSIDKUSA-N	133.147	-0.831	0	50	ABAA	in-vitro
CCOC(=O)C[C@@H](N)C(=O)O	4557437	KALSWOYBXAHEKF-SCSAIBSYSA-N	161.157	-0.649	0	50	ABAA	
OCc1ncn[nH]1	6585091	UDDMDSNULOKCLP-UHFFFAOYSA-N	99.093	-0.703	0	50	ABAA	
Nc1ncc2c(n1)OCC2	18531674	GKTQSMMWWKODFZ-UHFFFAOYSA-N	137.142	-0.006	0	50	ABAA	in-vitro
COC(=O)C(OC)(OC)OC	19926715	QTABOWCQAPYNPP-UHFFFAOYSA-N	164.157	-0.248	0	50	ABAA	in-vitro
Cn1nncc1N	39280719	LUMJHBSNEYGPRV-UHFFFAOYSA-N	98.109	-0.603	0	50	ABAA	
CN(C)S(=O)(=O)[C@H]1CCNC1	40449772	YQDAMPMHGDNPED-LURJTMIESA-N	178.257	-0.760	0	50	ABAA	
C[C@@H](CNC(=N)O)C(=O)O	94437770	PHENTZNALBMCQD-VKHMYHEASA-N	146.146	-0.211	0	50	ABAA	endogenous,in-man
CCOC(=O)CC1=NNC(=O)C1	100162839	CHPIDAZCLSVIOX-UHFFFAOYSA-N	170.168	-0.185	0	50	ABAA	
CN1CC[C@@](C)(CO)C1=O	536949428	PWBQMNQHTPRJIP-ZETCQYMHSA-N	143.186	-0.153	0	50	ABAA	in-vitro
C=CC(=O)N1CCC(=O)N(C)CC1	606256048	BQDOYPFNSCKSDY-UHFFFAOYSA-N	182.223	-0.137	0	50	ABAA	
C[C@H]1COC[C@H]2CNCCN12	1800412331	YFCSSWYVFNDCPU-JGVFFNPUSA-N	156.229	-0.321	0	50	ABAA	
Cn1ncc2c(N)ncnc21	487725	JBMTUXVKTGBMLE-UHFFFAOYSA-N	149.157	-0.055	0	50	ABAA	biogenic,in-vitro
N[C@@H](CSCC(=O)O)C(=O)O	1529732	GBFLZEXEOZUWRN-VKHMYHEASA-N	179.197	-0.784	0	50	ABAA	endogenous,world
NNc1nnnn1-c1ccccc1	1564345	JUVQGLYZNIVKCR-UHFFFAOYSA-N	176.183	-0.052	0	50	ABAA	in-vitro
CCOC(=O)C(=O)O	1693437	JRMAQQQTXDJDNC-UHFFFAOYSA-N	118.088	-0.366	0	50	ABAA	in-vitro
O=c1cc(Cl)c(=O)[nH][nH]1	8614601	WNPMDHKYJTZOFF-UHFFFAOYSA-N	146.533	-0.283	0	50	ABAA	
COC(=O)c1cn(C)nn1	39087335	MHGDTEULYQGOEU-UHFFFAOYSA-N	141.130	-0.398	0	50	ABAA	
COc1nc(N)nc2[nH]ncc12	44491480	JGSDDGDWMGPLPH-UHFFFAOYSA-N	165.156	-0.056	0	50	ABAA	
CN(C)C[C@@H]1CNC(=O)C1	142048691	BQPXIEDTEGJGFX-LURJTMIESA-N	142.202	-0.316	0	50	ABAA	
C[C@@H](C(=O)O)[C@H]1CCC(=O)N1	146588498	JLIAUXQHFQGOGT-RFZPGFLSSA-N	157.169	-0.014	0	50	ABAA	
COC(=O)c1ccc2c(c1)B(O)OC2	393608591	QHFLKHVMUGQHGA-UHFFFAOYSA-N	191.979	-0.309	0	50	ABAA	
COCCO[C@@H]1COC[C@H]1N	725255297	KDZMMKXRTGHOCT-RNFRBKRXSA-N	161.201	-0.625	0	50	ABAA	
N[C@H]1C[C@@H]2CS(=O)(=O)C[C@@H]2C1	1775956028	IHUOMIZPHVIXCO-ZMONIFLSSA-N	175.253	-0.232	0	50	ABAA	
Cc1cccc[n+]1N	1657312	NNCLLCVOGHUVNC-UHFFFAOYSA-N	109.152	-0.004	0	50	ABAA	
CNCCCNC	1744499	UQUPIHHYKUEXQD-UHFFFAOYSA-N	102.181	-0.185	0	50	ABAA	in-vitro
O=C1NCCO1	4658602	IZXIZTKNFFYFOF-UHFFFAOYSA-N	87.078	-0.274	0	50	ABAA	in-vitro
C1CCN(c2nn[nH]n2)C1	5413484	GINLRESSJFINLU-UHFFFAOYSA-N	139.162	-0.200	0	50	ABAA	in-vitro
NCc1cccc(S(N)(=O)=O)c1	20283094	HNENXADRSCEPIJ-UHFFFAOYSA-N	186.236	-0.207	0	50	ABAA	in-vitro
Cc1cnc(C(=O)NCC(=O)O)cn1	22223560	ZDSMSVCBKPAMIS-UHFFFAOYSA-N	195.178	-0.401	0	50	ABAA	
O[C@H]1COCC12CCNCC2	39059867	TUXFSVNDVGOMQY-ZETCQYMHSA-N	157.213	-0.253	0	50	ABAA	
CN(C)N	59447665	RHUYHJGZWVXEHW-UHFFFAOYSA-N	60.100	-0.578	0	50	ABAA	in-vitro
COC(=O)CCc1n[nH]c(N)n1	61714959	JREHLHUSMGLOAS-UHFFFAOYSA-N	170.172	-0.508	0	50	ABAA	
C[C@H]1CN[C@H](C)CN1	84317011	NSMWYRLQHIXVAP-OLQVQODUSA-N	114.192	-0.044	0	50	ABAA	in-vitro
CC1(C)CNC[C@@H](CC(N)=O)O1	1554770967	VFHCJWHKUUEODD-ZCFIWIBFSA-N	172.228	-0.371	0	50	ABAA	
CN(C)C(=O)C(=O)O	1529092	YKFGLGXRUVEMNF-UHFFFAOYSA-N	117.104	-0.841	0	50	ABAA	in-vitro
CC(=O)N[C@H](CCC(=O)O)C(=O)O	1764662	RFMMMVDNIPUKGG-RXMQYKEDSA-N	189.167	-0.560	0	50	ABAA	endogenous,in-man
NS(=O)(=O)CC[C@H]1CCCCN1	37662003	HDRHXUUEMKRRRB-SSDOTTSWSA-N	192.284	-0.193	0	50	ABAA	
CN1CCNCCC1=O	39077679	AFXBHHCUPRNJEL-UHFFFAOYSA-N	128.175	-0.562	0	50	ABAA	in-vitro
COC(=O)[C@H]1C[C@H]1C(=O)O	39240026	IRRAJLZEAOBJIV-DMTCNVIQSA-N	144.126	-0.120	0	50	ABAA	in-vitro
N=C(N)[C@@H]1CCOC1	51691205	VHYMNMJOIQJRTJ-SCSAIBSYSA-N	114.148	-0.041	0	50	ABAA	
C[C@]1(O)CNCC[C@@]1(C)O	212093814	HGXYINYVAXMHLR-RQJHMYQMSA-N	145.202	-0.518	0	50	ABAA	
N[C@@H]1C[C@@H](O)C12CCOCC2	669371687	QAPDFUQUMJKSOX-RNFRBKRXSA-N	157.213	-0.125	0	50	ABAA	
CN(C)S(=O)(=O)N(C)C	1043136	WIOVVBRSQYYSMV-UHFFFAOYSA-N	152.219	-0.646	0	50	ABAA	in-vitro
Nc1cc(N)nc(N)n1	1511101	JTTIOYHBNXDJOD-UHFFFAOYSA-N	125.135	-0.777	0	50	ABAA	in-vitro
NNS(=O)(=O)Cc1ccccc1	1702001	XBCFRZRVCDUSGX-UHFFFAOYSA-N	186.236	-0.020	0	50	ABAA	in-vitro
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	4098901	PHMBVCPLDPDESM-FKSUSPILSA-N	185.223	-0.085	0	50	ABAA	endogenous,in-man
O=C1N([N+](=O)[O-])CCN1[N+](=O)[O-]	4534919	XIWMHAHUHIHAER-UHFFFAOYSA-N	176.088	-0.893	0	50	ABAA	
COC(=O)[C@@H]1CC(=O)N(C)C1	5967004	JFZRRXGXEHUJCI-RXMQYKEDSA-N	157.169	-0.362	0	50	ABAA	in-vitro
O=C(CN1CCNCC1)N1CCCC1	19203146	KYBCXTTWIOZBNR-UHFFFAOYSA-N	197.282	-0.486	0	50	ABAA	in-vitro
CCCCNC(=O)CN1CCNCC1	19976550	VNMUJPPKLVSAAH-UHFFFAOYSA-N	199.298	-0.192	0	50	ABAA	in-vitro
CC[C@@H](NCC(=O)O)C(=O)O	71773124	PZPNLEVBOHAOJE-SCSAIBSYSA-N	161.157	-0.476	0	50	ABAA	
N[C@H]1CCOC[C@H]1O	80264903	PBQHDTRHGNGTLZ-CRCLSJGQSA-N	117.148	-0.905	0	50	ABAA	in-vitro
O[C@H]1C[C@@H]2CC[C@@H]1N2	114017123	XBZJFFHSLIVHCZ-ZLUOBGJFSA-N	113.160	-0.128	0	50	ABAA	
C[C@H]1CN(C(=O)C(=O)O)C[C@H](C)N1	225475894	VGPTVDJENDPBES-WDSKDSINSA-N	186.211	-0.720	0	50	ABAA	
CC1(C)[C@@H](O)C[C@]1(N)C(=O)O	1857780060	FFLRWPARLVUGPT-FFWSUHOLSA-N	159.185	-0.441	0	50	ABAA	
CN(C)C(N)=O	1665828	YBBLOADPFWKNGS-UHFFFAOYSA-N	88.110	-0.373	0	50	ABAA	
C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)NC(=O)[C@@H]12	12402548	CIUXLATYFJJJIP-QLSQZMLOSA-N	193.202	-0.007	0	50	ABAA	
N=C(N)SCCC[C@H](N)C(=O)O	27644240	WJLUHPKQYRNGFP-BYPYZUCNSA-N	191.256	-0.195	0	50	ABAA	in-vitro
C[C@]1(N)CNC(=O)C12CC2	95835775	KWOBDSMVETWCFR-LURJTMIESA-N	140.186	-0.386	0	50	ABAA	in-vitro
COC(=O)C(F)(F)[S@@](=O)O	226389774	JJBRNOGSHJSJAH-UHFFFAOYSA-N	174.124	-0.026	0	50	ABAA	
COC(=O)[C@H]1NCC12CCOCC2	521398688	ARBGMWHLVHNLBB-SSDOTTSWSA-N	185.223	-0.072	0	50	ABAA	
O=S1(=O)C[C@H]2CCNC[C@H]2C1	585138741	PFSODZZTWFLUMF-RQJHMYQMSA-N	175.253	-0.360	0	50	ABAA	
C=CC(=O)N1CC(S(C)(=O)=O)C1	863970620	OYDXKDGNTPWWAJ-UHFFFAOYSA-N	189.236	-0.572	0	50	ABAA	
CS(=O)(=O)C12CC(N)(C1)C2	953072026	FESHZAIPPOEDBK-UHFFFAOYSA-N	161.226	-0.335	0	50	ABAA	
NC[C@H]1COCCO1	874073	PREOONMJIVUPMI-YFKPBYRVSA-N	117.148	-0.640	0	50	ABAA	in-vitro
C[C@H](N)C(=O)O	4658553	QNAYBMKLOCPYGJ-REOHCLBHSA-N	89.094	-0.582	0	50	ABAA	endogenous,fda
CN(C)C1(C(=O)O)CCNCC1	19735639	HGEOLLFBMMRLDY-UHFFFAOYSA-N	172.228	-0.245	0	50	ABAA	in-vitro
O=S(=O)(CC1CC1)C1CNC1	40449920	BGVUCFYQJICCAJ-UHFFFAOYSA-N	175.253	-0.217	0	50	ABAA	
C[C@]1(C(=O)O)CCCNS1(=O)=O	1535642780	ZOVAISMZXSMDNK-ZCFIWIBFSA-N	193.224	-0.457	0	50	ABAA	
NC(=O)C(F)(F)C1(O)CCNCC1	1535645590	KISFYBGVFBWCCK-UHFFFAOYSA-N	194.181	-0.779	0	50	ABAA	
Nc1nc2c(N)ncnc2[nH]1	4367295	PFUVOLUPRFCPMN-UHFFFAOYSA-N	150.145	-0.483	0	50	ABAA	in-vitro
Nc1ccn2nnnc2c1	18559977	QHWJGMVBUNNSAU-UHFFFAOYSA-N	135.130	-0.294	0	50	ABAA	in-vitro
O=C(O)c1[nH]nc2c1CNCC2	29866035	QOBHHBJTLXNTBW-UHFFFAOYSA-N	167.168	-0.246	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CNCCN1	38337187	XWZHSYWFWDKJHI-LURJTMIESA-N	158.201	-0.889	0	50	ABAA	in-vitro
CCC1(O)CNC1	38526284	RGUOUHAUMKCLCU-UHFFFAOYSA-N	101.149	-0.269	0	50	ABAA	in-vitro
Nc1cncc(C(=O)O)n1	39083038	LEUHGHBIVGABDQ-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
CNCCn1cncn1	44381201	QYKFTPPMTMAAEJ-UHFFFAOYSA-N	126.163	-0.503	0	50	ABAA	in-vitro
O=c1cc(N2CCC(O)CC2)nc[nH]1	165371249	XWRWYETVJOCNGB-UHFFFAOYSA-N	195.222	-0.269	0	50	ABAA	
O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	169289780	ROWKCXLLOLDVIO-ZXXMMSQZSA-N	184.147	-0.275	0	50	ABAA	
O[C@@H]1[C@]23[C@H]4[C@H](O)[C@H]5[C@@H]6[C@H]4[C@@]12[C@H]6[C@H]53	247778738	ZJDGXXZQWCKVNQ-GFAAEJHQSA-N	162.188	-0.540	0	50	ABAA	
CON(C(C)=O)C(C)=O	388475	HWZKQIRJZPOEQF-UHFFFAOYSA-N	131.131	-0.057	0	50	ABAA	in-vitro
CNC(=O)C(Cl)(Cl)C(=O)NC	3013915	LFUAEHMNLQDUAS-UHFFFAOYSA-N	199.037	-0.348	0	50	ABAA	
CS(=O)(=O)N[C@@H]1CCCNC1	19265862	DHGIQFYIIZOGKF-ZCFIWIBFSA-N	178.257	-0.712	0	50	ABAA	in-vitro
COC(=O)c1cc2c(=O)[nH]cnn2c1	72194223	KRQDYPYRSYZDNN-UHFFFAOYSA-N	193.162	-0.191	0	50	ABAA	
COC(=O)CC1(N)CSC1	107400708	CFRQZFMBWGDZTG-UHFFFAOYSA-N	161.226	-0.006	0	50	ABAA	
C[C@]1(C[C@@H]2CCCN2)NC(=O)NC1=O	217455578	KLQZPAVZGUJVAF-IMTBSYHQSA-N	197.238	-0.273	0	50	ABAA	
C=CC(=O)N[C@H]1CNC(=O)C1	229035145	WUANFSSGQPUZDF-RXMQYKEDSA-N	154.169	-0.823	0	50	ABAA	
O=C(O)[C@@H]1NCC[C@@H]1N1CCCC1	263619714	FHXZDPXVBXFPPN-JGVFFNPUSA-N	184.239	-0.103	0	50	ABAA	
N[C@@H](C1CC1)C1(O)CNC1	958528617	WYCBUUFODRKECG-LURJTMIESA-N	142.202	-0.942	0	50	ABAA	
O[C@H]1CNC[C@@H]1N1CCCC1	21953320	XNAZVRGJPIDDOQ-YUMQZZPRSA-N	156.229	-0.585	0	50	ABAA	in-vitro
C[S@@](=O)CC[S@@](C)=O	71773778	JHKDMTXEOGSFBK-YUMQZZPRSA-N	154.256	-0.257	0	50	ABAA	
C[C@@H]1OCC1=O	83428626	NOVNNMPBRZQLHL-VKHMYHEASA-N	86.090	-0.026	0	50	ABAA	in-vitro
O=C1CC[C@@]2(CCNC2)N1	98214128	IUZXGTNJUMQOQO-ZETCQYMHSA-N	140.186	-0.372	0	50	ABAA	
N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2	100163235	YKLWNGBAMDGQQX-KAZBKCHUSA-N	155.153	-0.648	0	50	ABAA	
COC[C@@]1(CO)CCNC1	157451822	PHOYKIABUKOWQG-ZETCQYMHSA-N	145.202	-0.395	0	50	ABAA	
N[C@H](C1=NCCN1)C1CC1	307560827	IMKSXUQEGCJJRT-LURJTMIESA-N	139.202	-0.275	0	50	ABAA	
COC(=O)[C@]1(C)C[C@H](OC)CN1	536949368	HFQNIMCOHKYHAC-XPUUQOCRSA-N	173.212	-0.074	0	50	ABAA	
NS(=O)(=O)C1(C(=O)O)CCC1	950756087	KTALMUHBGZTKJQ-UHFFFAOYSA-N	179.197	-0.718	0	50	ABAA	
O=C1CCO1	1482154	VEZXCJBBBCKRPI-UHFFFAOYSA-N	72.063	-0.067	0	50	ABAA	world
O=S(=O)(O)CCCCO	1697301	YEGPVWSPNYPPIK-UHFFFAOYSA-N	154.187	-0.353	0	50	ABAA	in-vitro
COCCCn1c(N)cc(=O)[nH]c1=O	1913489	RWSZTPQGFXCVNF-UHFFFAOYSA-N	199.210	-0.845	0	50	ABAA	
Oc1cc2c(nn1)CCNC2	8700316	IIIDPTXDTHOYRK-UHFFFAOYSA-N	151.169	-0.172	0	50	ABAA	in-vitro
CC(C)N1C[C@H](N)CC1=O	19090019	GJVWZPJQVNYMHB-ZCFIWIBFSA-N	142.202	-0.046	0	50	ABAA	in-vitro
CN1C[C@@H](N)CCC1=O	19090499	ABXJTTPAABNOFP-YFKPBYRVSA-N	128.175	-0.434	0	50	ABAA	in-vitro
COC(=O)c1cncc(=O)[nH]1	32249831	ANVMLKSUJLMCCW-UHFFFAOYSA-N	154.125	-0.444	0	50	ABAA	
CN1C[C@@H](C(=N)N)CC1=O	90584483	WYYOHACCDYBJNP-BYPYZUCNSA-N	141.174	-0.599	0	50	ABAA	in-vitro
N[C@@H]1COC[C@@H](O)C1	204718651	SCCVKSIEMVHVOG-WHFBIAKZSA-N	117.148	-0.905	0	50	ABAA	
NC[C@]1(C(=O)O)C[C@]12CCOC2	212474108	ICPQMZNPGIHLJJ-YUMQZZPRSA-N	171.196	-0.174	0	50	ABAA	
CN1C(=O)CC[C@@]1(C)C(N)=O	218775815	FJYXQHJVIXPRFF-ZETCQYMHSA-N	156.185	-0.517	0	50	ABAA	
CN(C)c1nc(N)nc(C(=O)O)n1	225413022	LSQOAPGHUOLVNK-UHFFFAOYSA-N	183.171	-0.782	0	50	ABAA	in-vitro
NC[C@H]1CC2(CC2)S(=O)(=O)N1	1775955644	NFHCNQZTNYVJFZ-RXMQYKEDSA-N	176.241	-0.831	0	50	ABAA	
NCCc1cn[nH]c1	4992632	FUIJRCNCJHRODM-UHFFFAOYSA-N	111.148	-0.089	0	50	ABAA	in-vitro
CNCC(=O)OC	34781262	VXGABWCSZZWXPC-UHFFFAOYSA-N	103.121	-0.621	0	50	ABAA	biogenic,in-vitro
C[C@H]1C[C@H](O)CN1	38652707	AGTDSFXRPBMMGQ-WHFBIAKZSA-N	101.149	-0.271	0	50	ABAA	in-vitro
CC1(N)CS(=O)(=O)C1	114734828	PMKPNGBRDFIFNX-UHFFFAOYSA-N	135.188	-0.868	0	50	ABAA	
COC[C@@]1(C(=O)O)CCNC1	157383169	UUNNQLNQGNNXKE-SSDOTTSWSA-N	159.185	-0.303	0	50	ABAA	
NC(=O)[C@H](F)C1CCNCC1	259620797	FHPFZOCNMIAEIE-ZCFIWIBFSA-N	160.192	-0.191	0	50	ABAA	
O[C@H]1CSC2(CNC2)C1	307150909	BGDVTIHULDGTDS-RXMQYKEDSA-N	145.227	-0.174	0	50	ABAA	
CS(=O)(=O)[C@H](CN)C1CC1	1857783679	PMYUURJHEXVOIB-ZCFIWIBFSA-N	163.242	-0.232	0	50	ABAA	
Cc1o[nH]c(=O)c1C[C@H](N)C(=O)O	2047472	UUDAMDVQRQNNHZ-YFKPBYRVSA-N	186.167	-0.769	0	50	ABAA	in-vivo
Cn1cc(CN2CCNCC2)cn1	19737221	QQINQSPEYDVMCD-UHFFFAOYSA-N	180.255	-0.175	0	50	ABAA	in-vitro
Nc1cnc(C(=O)O)cn1	23528995	FMEFOOOBIHQRMK-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
NCC(=O)c1nc[nH]c1N	34770171	RNNGGNHLWMHYNE-UHFFFAOYSA-N	140.146	-0.867	0	50	ABAA	
COC(CNC(N)=O)OC	39383222	NBWCUGCUILLCCN-UHFFFAOYSA-N	148.162	-0.726	0	50	ABAA	
CCON	58593509	AQFWNELGMODZGC-UHFFFAOYSA-N	61.084	-0.103	0	50	ABAA	in-vitro
CCn1cnnc1S(C)(=O)=O	91305590	LNSFNNQSGVLRSO-UHFFFAOYSA-N	175.213	-0.299	0	50	ABAA	in-vitro
CCNC(=O)CC[C@H](N)C(=O)OC	97756751	XXRWOHCDMHWPHM-LURJTMIESA-N	188.227	-0.597	0	50	ABAA	
N[C@@H]1CON(CC(F)(F)F)C1=O	117768721	NZUGGTIAEZIRAB-GSVOUGTGSA-N	184.117	-0.350	0	50	ABAA	
FC1(F)CN(C2CNC2)C1	167462676	RPGMLHHKLFTYAV-UHFFFAOYSA-N	148.156	-0.091	0	50	ABAA	
NC(=O)[C@@H]1CCC[C@H](N)C1	12506715	FNMALDXUUZQFPN-RITPCOANSA-N	142.202	-0.011	0	50	ABAA	in-vitro
COCCCn1cnnc1CN	19090046	OGBFCBXQAIYCRA-UHFFFAOYSA-N	170.216	-0.227	0	50	ABAA	
CCNC(=O)[C@@H]1CCNC1	19093211	NCVNYUIISCOCSN-ZCFIWIBFSA-N	142.202	-0.268	0	50	ABAA	in-vitro
OCC[C@H]1CCNC1	26898454	NKRLLPCWCPIQPL-ZCFIWIBFSA-N	115.176	-0.022	0	50	ABAA	in-vitro
C[C@]1(C(N)=O)CCCNC1	62852735	LXKJHOANUGGQMU-ZETCQYMHSA-N	142.202	-0.139	0	50	ABAA	
C1CC2(COC2)N1	71766882	BCIIWQHRWPXARK-UHFFFAOYSA-N	99.133	-0.251	0	50	ABAA	in-vitro
Nc1ccc2c(c1)COB2O	202969891	SBHOFSMRVTYWOW-UHFFFAOYSA-N	148.958	-0.514	0	50	ABAA	in-vitro
O=C1N[C@H]2CNCC[C@H]2O1	215654009	SIKYZSSKBDTVQU-CRCLSJGQSA-N	142.158	-0.543	0	50	ABAA	
C[S@@]1(=O)=NC(=O)NCC1	1772716997	LLTGSRAOFMKWDV-VIFPVBQESA-N	148.187	-0.193	0	50	ABAA	
N[C@@H]1COC2(CCC2)[C@H]1O	1857783040	KSRIVOFKJMXGBA-RITPCOANSA-N	143.186	-0.373	0	50	ABAA	
CCN1CCN[C@H](C)C1=O	15015305	NRCNPVKYFGMVNY-ZCFIWIBFSA-N	142.202	-0.173	0	50	ABAA	in-vitro
COC(=O)C[C@@H](N)C(=O)OC	19943557	BYHXBBOSJKPUJL-SCSAIBSYSA-N	161.157	-0.950	0	50	ABAA	in-vitro
O=C(O)C[C@H]1Cn2nccc2NC1=O	49474048	KUJMUTIEYIGSRK-YFKPBYRVSA-N	195.178	-0.074	0	50	ABAA	
OCCCN1CC2(COC2)C1	144268107	JYYHKBPNSACULF-UHFFFAOYSA-N	157.213	-0.299	0	50	ABAA	
O=C1NCCO[C@@H]2CCCN[C@H]12	584883393	WDTACVPORBBWHF-RQJHMYQMSA-N	170.212	-0.747	0	50	ABAA	
CN[C@H]1CNC[C@@H]1OC	33791774	FHCMZTOUVZUHAP-WDSKDSINSA-N	130.191	-0.807	0	50	ABAA	
CN1C(=O)CO[C@@H]2CNCC[C@H]21	146522867	XBOWTCJNTXBGLK-RNFRBKRXSA-N	170.212	-0.795	0	50	ABAA	
O=C(O)[C@H]1C[C@@H]2OCC[C@@H]2N1	169617652	MKSLXHNNHFTOEE-JKUQZMGJSA-N	157.169	-0.410	0	50	ABAA	
COC(=O)[C@H]1CNCCOC1	219331082	NABSICLZLAXRSZ-LURJTMIESA-N	159.185	-0.605	0	50	ABAA	
N[C@@H](C(=O)O)c1cnccn1	3677188	WNZALDQQHVVLDF-RXMQYKEDSA-N	153.141	-0.439	0	50	ABAA	in-vitro
C[C@@]1(NN)CCS(=O)(=O)C1	19168249	GQBCUVUIZMAQCO-RXMQYKEDSA-N	164.230	-0.973	0	50	ABAA	in-vitro
CNCCC(=O)NC	19737002	BZAGWSIKXFPLND-UHFFFAOYSA-N	116.164	-0.658	0	50	ABAA	in-vitro
CCN[C@H]1CCNC1	22028698	OPCPWFHLFKAUEA-LURJTMIESA-N	114.192	-0.042	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)C1COC1	34075409	RMQBFQWTJJLVRW-SCSAIBSYSA-N	131.131	-0.955	0	50	ABAA	in-vitro
C[C@@H]1CCNC(=O)[C@@H]1CN	217544751	JLTBFWJFUPCCMJ-PHDIDXHHSA-N	142.202	-0.283	0	50	ABAA	
O=C1CCN(S(=O)(=O)C2CC2)C1	307267098	LANFYQBVHDORNL-UHFFFAOYSA-N	189.236	-0.247	0	50	ABAA	
COc1ncnc(OC)c1CN	32629443	HWSNTMODDYZABZ-UHFFFAOYSA-N	169.184	-0.048	0	50	ABAA	
O=C(O)C1CN(C2CCNCC2)C1	39952118	PFPIPZKTEPDMFG-UHFFFAOYSA-N	184.239	-0.245	0	50	ABAA	
COC(=O)CN1C[C@H]2CC[C@H]1CN2	335658903	DAURMIBQGXWZRY-SFYZADRCSA-N	184.239	-0.404	0	50	ABAA	
C[C@@H](C(N)=O)n1cncn1	1401110	IGHKIJOLIYQKOO-BYPYZUCNSA-N	140.146	-0.676	0	50	ABAA	
CN(C)CCCNCCCN	2572127	OMKZWUPRGQMQJC-UHFFFAOYSA-N	159.277	-0.124	0	50	ABAA	
COC(=O)[C@H]1CCNC1	4202763	VVWWZOKQKXPVIV-YFKPBYRVSA-N	129.159	-0.231	0	50	ABAA	in-vitro
CC(=O)N[C@@H]1CCCNC1	4298638	BCXSCZDWARFWAW-SSDOTTSWSA-N	142.202	-0.126	0	50	ABAA	in-vitro
NCCc1nnc2n1CCC2	9458302	GESFEOZCDXMGFO-UHFFFAOYSA-N	152.201	-0.275	0	50	ABAA	in-vitro
N[C@H]1CCNC1	19361601	NGXSWUFDCSEIOO-BYPYZUCNSA-N	86.138	-0.693	0	50	ABAA	in-vitro
NS(=O)(=O)c1ccccn1	19872699	DWJMBQYORXLGAE-UHFFFAOYSA-N	158.182	-0.271	0	50	ABAA	in-vitro
CC1(CO)CS(=O)(=O)C1	1535543912	ZLWCNIPDBULMMA-UHFFFAOYSA-N	150.199	-0.587	0	50	ABAA	
CC1(C)[C@@H](O)C[C@]1(N)CO	1857780348	RVZYHWLJDPPMFS-FSPLSTOPSA-N	145.202	-0.533	0	50	ABAA	
Cn1ccn2cc(C(=O)O)nc2c1=O	1875358665	DTUUBSPBTPGJJZ-UHFFFAOYSA-N	193.162	-0.269	0	50	ABAA	
O=C(O)C1C(C(=O)O)C1C(=O)O	77609	UVIRSBTTXOHPDA-UHFFFAOYSA-N	174.108	-0.898	0	50	ABAA	in-vitro
CC(C)C1C(=O)NC(=S)NC1=O	1471012	QWVRNSPNBZGMRZ-UHFFFAOYSA-N	186.236	-0.211	0	50	ABAA	in-vitro
CS(=O)(=O)CCCO	3640445	XPXXXQZNUQAFQY-UHFFFAOYSA-N	138.188	-0.587	0	50	ABAA	in-vitro
NNc1cc(=O)[nH]cn1	13303321	SOZMLVZVUQOOND-UHFFFAOYSA-N	126.119	-0.945	0	50	ABAA	in-vitro
NC[C@H]1[C@@H]2OCCO[C@H]12	149613541	SGESIQXCZHNBNR-STNDOWJSSA-N	129.159	-0.641	0	50	ABAA	
CCC[C@H](N)C1(O)COC1	958527629	BVZWGQXQFIQXJW-LURJTMIESA-N	145.202	-0.125	0	50	ABAA	
C[C@@H](C(N)=O)n1cccn1	12398398	CVZRDDTXGDTKOJ-YFKPBYRVSA-N	139.158	-0.071	0	50	ABAA	in-vitro
COC(=O)C1(O)CCNCC1	39088149	AFJIZTKWUYPYNE-UHFFFAOYSA-N	159.185	-0.726	0	50	ABAA	in-vitro
CN1CCO[C@H]2CNC[C@H]21	141173974	PZUZDNGNEFEKNJ-RQJHMYQMSA-N	142.202	-0.711	0	50	ABAA	
O=C(O)[C@H](O)CCn1cncn1	724500288	WDWVFUCLVQGANO-RXMQYKEDSA-N	171.156	-0.886	0	50	ABAA	
Cn1ncc(C=O)c1S(C)(=O)=O	950757211	HLVQEOFLAHUTOG-UHFFFAOYSA-N	188.208	-0.364	0	50	ABAA	
C[C@@H](O)[C@@H](C)O	901616	OWBTYPJTUOEWEK-QWWZWVQMSA-N	90.122	-0.252	0	50	ABAA	endogenous,world
CC(C)(O)[C@H](O)CN	13354801	BVWUNQADJNOXKU-SCSAIBSYSA-N	119.164	-0.923	0	50	ABAA	
CN(C)CCNC(=O)[C@H]1CCCO1	16603524	VIDQOTKEVQQOII-MRVPVSSYSA-N	186.255	-0.157	0	50	ABAA	
O=C(O)C1COC1	20446316	UWOTZNQZPLAURK-UHFFFAOYSA-N	102.089	-0.283	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1COCCN1	39088171	WQOAAQVACAHQMK-LURJTMIESA-N	159.185	-0.462	0	50	ABAA	in-vitro
CCCOc1n[nH]c(=O)n1C	83406900	HSOFIFZZCZLBFE-UHFFFAOYSA-N	157.173	-0.103	0	50	ABAA	
C[C@@]1(CS(N)(=O)=O)COCCO1	1535370289	JWDQOLOCPLSOBJ-LURJTMIESA-N	195.240	-0.920	0	50	ABAA	
O=C(O)c1cnc2[nH]ccn2c1=O	1636644	DTXAFRQZYWEOTI-UHFFFAOYSA-N	179.135	-0.279	0	50	ABAA	
O=NN1CCN(N=O)CC1	3875920	WNSYEWGYAFFSSQ-UHFFFAOYSA-N	144.134	-0.033	0	50	ABAA	endogenous,in-man
CC(=O)Nc1n[nH]c(N)n1	5170524	AVOUZJMBBMFBNB-UHFFFAOYSA-N	141.134	-0.655	0	50	ABAA	in-vitro
CC(C)C1(O)CNC1	83823530	JJZBZSJMFXRHFE-UHFFFAOYSA-N	115.176	-0.023	0	50	ABAA	in-vitro
CO[C@H]1OCCO[C@@H]1OC	390909	UOFNWHNRPMWMQL-WDSKDSINSA-N	148.158	-0.022	0	50	ABAA	
CNCCCC[C@H](N)C(=O)O	1529511	PQNASZJZHFPQLE-LURJTMIESA-N	160.217	-0.212	0	50	ABAA	endogenous,in-man
N=C(O)c1nc[nH]c1N	3861263	DVNYTAVYBRSTGK-UHFFFAOYSA-N	126.119	-0.125	0	50	ABAA	endogenous,in-man
CCCCNC(=O)CN	5821287	ZTKDONSFHUTYIF-UHFFFAOYSA-N	130.191	-0.139	0	50	ABAA	in-vitro
O=C(O)C[C@@H]1C[C@@H](O)CN1	6613659	HEUWVFJLYQNYMK-CRCLSJGQSA-N	145.158	-0.816	0	50	ABAA	
C[C@H]1COCC(=O)N1	19092794	WWPWUBHXXRVWJK-BYPYZUCNSA-N	115.132	-0.479	0	50	ABAA	in-vitro
CCOC(=O)CCN	162643	GSQBIOQCECCMOQ-UHFFFAOYSA-N	117.148	-0.102	0	50	ABAA	biogenic,in-vitro
CN(C)CCCN	1587811	IUNMPGNGSSIWFP-UHFFFAOYSA-N	102.181	-0.103	0	50	ABAA	in-vitro
C[C@H]1O[C@H]1CO	1666450	QQHZNUPEBVRUFO-DMTCNVIQSA-N	88.106	-0.234	0	50	ABAA	in-vitro
NCCCCCC(N)=O	1706703	ZLHYDRXTDZFRDZ-UHFFFAOYSA-N	130.191	-0.009	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCC(=O)N1	3588957	HQGPKMSGXAUKHT-BYPYZUCNSA-N	143.142	-0.562	0	50	ABAA	biogenic,in-vitro
C[C@H](N)P(=O)(O)O	4090202	UIQSKEDQPSEGAU-UWTATZPHSA-N	125.064	-0.531	0	50	ABAA	biogenic,in-vitro
COC(CNC(=N)N)OC	4298893	BKEQOIBLBUCKRZ-UHFFFAOYSA-N	147.178	-0.912	0	50	ABAA	in-vitro
OCCN1CCC(O)CC1	25695633	DOILPQLHDAWKCZ-UHFFFAOYSA-N	145.202	-0.565	0	50	ABAA	
O=C1O[C@@H]2[C@H](O)[C@H]3C[C@@H]1[C@H]2C3	100007510	SCDJKGVPVLZLED-GKHCUFPYSA-N	154.165	-0.071	0	50	ABAA	in-vitro
O=C(O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O	104818056	GXEKYRXVRROBEV-ZXXMMSQZSA-N	186.163	-0.051	0	50	ABAA	biogenic,in-vitro
CO[C@@H]1CN[C@@](C)(C(=O)O)C1	521399139	TYVCPOBAXSUEEH-CAHLUQPWSA-N	159.185	-0.162	0	50	ABAA	in-vitro
O=C1NC[C@]2(COCCN2)CO1	1554770640	QBTBJKSXPSYQMX-ZETCQYMHSA-N	172.184	-0.915	0	50	ABAA	
C[C@H](C(=O)O)[C@@H](O)C(=O)O	895988	NPYQJIHHTGFBLN-STHAYSLISA-N	148.114	-0.847	0	50	ABAA	in-vitro,metabolite
Cn1cnc(CN)c1	4262660	YSEAGFBRAQOCFM-UHFFFAOYSA-N	111.148	-0.121	0	50	ABAA	in-vitro
COC(=O)C[C@@H]1COCCN1	12650660	SUCYHGXECUURID-ZCFIWIBFSA-N	159.185	-0.462	0	50	ABAA	in-vitro
NCCCN1CCC[C@H](C(N)=O)C1	19089351	UBWWRWUDJJAJCY-QMMMGPOBSA-N	185.271	-0.468	0	50	ABAA	in-vitro
OCCNC[C@H]1CCCO1	20055716	PISVRJAUUFDDLX-SSDOTTSWSA-N	145.202	-0.253	0	50	ABAA	
CN1CCC[C@H](N)C1=O	34425124	PSQIHNMCKXPRQQ-YFKPBYRVSA-N	128.175	-0.434	0	50	ABAA	in-vitro
N[C@@]1(CO)CCOC1	70993415	OJPSWNKHXFWIQJ-RXMQYKEDSA-N	117.148	-0.904	0	50	ABAA	in-vitro
[O-][n+]1cnc2[nH]cnc2c1O	100653275	CTDZUHPRCRCVDS-UHFFFAOYSA-N	152.113	-0.703	0	50	ABAA	
NC(=O)c1cc2c([nH]c1=O)CCNC2	215688271	FFLJUBLUKUUATF-UHFFFAOYSA-N	193.206	-0.881	0	50	ABAA	
O=C1NS(=O)(=O)[C@@H]2CC[C@@H]12	1857783960	VJXHOWIHFKURNF-QWWZWVQMSA-N	161.182	-0.775	0	50	ABAA	
CCOC(=O)c1c[nH]c(=O)[nH]c1=O	156809	MKNYHTGOVKPZMU-UHFFFAOYSA-N	184.151	-0.760	0	50	ABAA	in-vitro
CNC(C)(C)CO	405106	LHYBRZAQMRWQOJ-UHFFFAOYSA-N	103.165	-0.023	0	50	ABAA	in-vitro
CCNC(N)=O	1684574	RYECOJGRJDOGPP-UHFFFAOYSA-N	88.110	-0.325	0	50	ABAA	
COC(=O)[C@H](SC(=N)N)C(C)=O	30836017	NDBYWDLEEFHHQL-SCSAIBSYSA-N	190.224	-0.256	0	50	ABAA	
CCNCC(=O)NCCOC	44286898	UKMOAWJUEOCKCT-UHFFFAOYSA-N	160.217	-0.642	0	50	ABAA	
NC1(CC(=O)O)CCOCC1	72109537	QRIAWCUEIMQLGG-UHFFFAOYSA-N	159.185	-0.031	0	50	ABAA	biogenic,in-vitro
CCOC(=O)Cc1c[nH]c(=O)[nH]c1=O	72207168	BTOLNVOZDUMQRF-UHFFFAOYSA-N	198.178	-0.831	0	50	ABAA	in-vitro
O=c1ccnc(C2CNC2)[nH]1	211864022	BXAHLENADHQHHK-UHFFFAOYSA-N	151.169	-0.543	0	50	ABAA	
O[C@@H]1CCNC1	2140994	JHHZLHWJQPUNKB-SCSAIBSYSA-N	87.122	-0.659	0	50	ABAA	in-vitro
CC(C)(N)CNC(N)=O	2512913	IJPSRXDFSSPKQT-UHFFFAOYSA-N	131.179	-0.608	0	50	ABAA	in-vitro
COCCCNC(N)=O	2580717	SJCBTGYXKOFNHX-UHFFFAOYSA-N	132.163	-0.309	0	50	ABAA	
OCCN1CCC1	79064795	ZVZDSUOAJCQVDF-UHFFFAOYSA-N	101.149	-0.316	0	50	ABAA	in-vitro
N[C@@H]1COC[C@H](O)C1	204718627	SCCVKSIEMVHVOG-CRCLSJGQSA-N	117.148	-0.905	0	50	ABAA	
CC1(C)C[C@@H](S(N)(=O)=O)CO1	306861302	HAOQDHVNSCOULN-RXMQYKEDSA-N	179.241	-0.158	0	50	ABAA	
O[C@H]1C[C@@H](O)[C@]12CCCNC2	1857778224	PMZUNTLQNWWDHQ-RNLVFQAGSA-N	157.213	-0.518	0	50	ABAA	
CN1C(C)(C)[C@H](O)CS1(=O)=O	1931281239	VCWZHFGSASGUCP-RXMQYKEDSA-N	179.241	-0.599	0	50	ABAA	
Cc1ncc(CN)c(N)n1	336542	OZOHTVFCSKFMLL-UHFFFAOYSA-N	138.174	-0.174	0	50	ABAA	in-vivo
CCOC(=O)C(O)C(=O)OCC	2525542	VXZQTXSCMRPKMH-UHFFFAOYSA-N	176.168	-0.527	0	50	ABAA	in-vitro
NC(=O)C1CCN(CC(=O)O)CC1	4384373	PVJWJKSVBRBLLM-UHFFFAOYSA-N	186.211	-0.732	0	50	ABAA	in-vitro
COC(=O)[C@@H]1COCCN1	22015881	VVYXIRKYWOEDRA-YFKPBYRVSA-N	145.158	-0.852	0	50	ABAA	in-vitro
CC(=O)c1c(C)n(C)c(=O)[nH]c1=O	142403458	DWVVYQMBPJNTOH-UHFFFAOYSA-N	182.179	-0.415	0	50	ABAA	
CN1C[C@](C)(N)CCC1=O	257934020	BCFUUTYDFXJFLO-SSDOTTSWSA-N	142.202	-0.044	0	50	ABAA	
COC(=O)[C@]1(CN)C[C@]12CCOC2	261001601	SUGCGZIAVKKJIF-DTWKUNHWSA-N	185.223	-0.085	0	50	ABAA	
O=C(O)[C@@]12CCCN1C[C@H](O)C2	1875307491	NMORVEDBGXFGRD-SVRRBLITSA-N	171.196	-0.330	0	50	ABAA	
C[C@@H](O)[C@H](C)[C@H](N)C(=O)O	1608541	OSCCDBFHNMXNME-LMVFSUKVSA-N	147.174	-0.585	0	50	ABAA	biogenic,in-man
O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	1849963	GXEKYRXVRROBEV-FSIIMWSLSA-N	186.163	-0.051	0	50	ABAA	endogenous
CNC(=N)N	4658576	CHJJGSNFBQVOTG-UHFFFAOYSA-N	73.099	-0.901	0	50	ABAA	endogenous,in-man
Cn1c(N)c(C(=O)O)cnc1=O	5424162	KAPYSFLLPGNWII-UHFFFAOYSA-N	169.140	-0.939	0	50	ABAA	in-vitro
COCCN1C[C@H](N)CC1=O	19091614	NIDNXTYMDVWDLG-ZCFIWIBFSA-N	158.201	-0.808	0	50	ABAA	in-vitro
Cn1cc(CNN)cn1	20075416	OBZVTCJIJODUFO-UHFFFAOYSA-N	126.163	-0.617	0	50	ABAA	
COC(=O)[C@H](CN)Cc1cnn(C)c1	20579549	DWQKQAMJZYZXJZ-QMMMGPOBSA-N	197.238	-0.290	0	50	ABAA	in-vitro
COC[C@@H]1CCN1	95644317	VNRCXZBQRIAHFW-YFKPBYRVSA-N	101.149	-0.005	0	50	ABAA	in-vitro
O=C(O)[C@H]1N[C@H]2C=C[C@H]1C2	103538200	LTBWRUUYOYWXEY-ZLUOBGJFSA-N	139.154	-0.013	0	50	ABAA	
CCOC(=O)c1nnn(C)c1O	257954050	FYSZMUJYQZVBPR-UHFFFAOYSA-N	171.156	-0.303	0	50	ABAA	
NC1C[C@H]2CS(=O)(=O)C[C@@H]2C1	1775956027	IHUOMIZPHVIXCO-WDSKDSINSA-N	175.253	-0.232	0	50	ABAA	
NC[C@@H]1CC[C@H](C(=O)O)CO1	1857787080	DOUGGARWNOAFBW-WDSKDSINSA-N	159.185	-0.175	0	50	ABAA	
CC(C)[C@H]1NC(=O)NC1=O	393727	PBNUQCWZHRMSMS-SCSAIBSYSA-N	142.158	-0.150	0	50	ABAA	biogenic,in-vitro
CNC[C@H](C)O	2171775	AEKHFLDILSDXBL-BYPYZUCNSA-N	89.138	-0.413	0	50	ABAA	in-vitro
CCCCC(C(N)=O)C(N)=O	3184505	MLAVHSJBXHTLES-UHFFFAOYSA-N	158.201	-0.237	0	50	ABAA	
C[C@H]1CS(=O)(=O)C[C@@H]1N	4486913	YYGNWYCWJLWHCR-WHFBIAKZSA-N	149.215	-0.622	0	50	ABAA	
Cc1nnn[nH]1	5211973	XZGLNCKSNVGDNX-UHFFFAOYSA-N	84.082	-0.492	0	50	ABAA	
NC(=S)N[C@@H]1CCS(=O)(=O)C1	13658163	ZKQAFLPPDHWQCK-SCSAIBSYSA-N	194.281	-0.993	0	50	ABAA	
O=C1C[C@H](O)CN1C1CCNCC1	16698012	HIQIXEFWDLTDED-QMMMGPOBSA-N	184.239	-0.668	0	50	ABAA	in-vitro
C[C@@H]1CCNCCN1	26896557	PCSCFJLGJHWKJL-ZCFIWIBFSA-N	114.192	-0.042	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1C(=O)CN(C)C1=O	136690125	TXXLDAVOLUBWFN-LURJTMIESA-N	185.179	-0.793	0	50	ABAA	
O=C(NCc1ccco1)C1=NCCN1	170621775	JHJYAGLVTBPMPN-UHFFFAOYSA-N	193.206	-0.103	0	50	ABAA	
O=[S@](O)[C@H]1CCS(=O)(=O)C1	307410168	GOVNUMDIGVKHNW-BYPYZUCNSA-N	184.238	-0.605	0	50	ABAA	
NCC1(n2cncn2)CC1	1772715957	DFLPKJLOGXIREA-UHFFFAOYSA-N	138.174	-0.274	0	50	ABAA	
NC[C@@H]1C[C@@H](CC(=O)O)CO1	1772716915	GVPBPGUPXLOORE-WDSKDSINSA-N	159.185	-0.175	0	50	ABAA	
O=C1CNC[C@H]2CNCCCCN12	2325712160	ZHTICHIJULJQQN-MRVPVSSYSA-N	183.255	-0.830	0	50	ABAA	
Cc1cc2c(c(=O)[nH]1)C(=O)NC2	50637	QKHQTKXYVUEONP-UHFFFAOYSA-N	164.164	-0.073	0	50	ABAA	biogenic
CN1CCC(=N)N2CCN=C12	3075396	QFOSWZIUPHQBRK-UHFFFAOYSA-N	152.201	-0.029	0	50	ABAA	
CN1CCCC[C@H]1[C@H](O)CO	5063918	BFMXKSBEWOXLSK-JGVFFNPUSA-N	159.229	-0.176	0	50	ABAA	
C[C@H](C(=O)O)n1cncn1	13479948	ZRELDOABWMTCKN-SCSAIBSYSA-N	141.130	-0.076	0	50	ABAA	in-vitro
NC[C@H]1OCC[C@@H]1C(=O)O	299805287	HKNORPNDZRTTBF-CRCLSJGQSA-N	145.158	-0.565	0	50	ABAA	
O=C1C[C@H]([C@H]2CCC2=O)N1	675050219	LIWYFVJONSIWCT-RFZPGFLSSA-N	139.154	-0.146	0	50	ABAA	
OCC[C@@H]1CNCCO1	19091051	OJZYVZNGKDTSFP-ZCFIWIBFSA-N	131.175	-0.643	0	50	ABAA	in-vitro
N[C@H]1COC[C@@H]1N1CCOCC1	29866041	LVRARYPUYXXYIN-YUMQZZPRSA-N	172.228	-0.955	0	50	ABAA	
COC(=O)[C@@H]1CN[C@@H]1C	238341779	DGZOSYINTXQHTD-RFZPGFLSSA-N	129.159	-0.233	0	50	ABAA	
CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O	902052	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	176.168	-0.211	0	50	ABAA	endogenous,in-man
CN(CCCN)CCCN	1586449	KMBPCQSCMCEPMU-UHFFFAOYSA-N	145.250	-0.384	0	50	ABAA	in-vitro
Cc1cc(C(N)=O)nn1C	2548634	FMUYZLYRPXUTAK-UHFFFAOYSA-N	139.158	-0.173	0	50	ABAA	in-vitro
CN(C)CC(O)CN(C)C	4886739	JGVZJRHAZOBPMW-UHFFFAOYSA-N	146.234	-0.530	0	50	ABAA	
NCCN1CCCCO1	20441340	HVDGJEAETHCPMX-UHFFFAOYSA-N	130.191	-0.028	0	50	ABAA	in-vitro
NC(=O)c1cc(N)[nH]n1	42384151	RMTDSXQVNSXONV-UHFFFAOYSA-N	126.119	-0.909	0	50	ABAA	in-vitro
C1CN2CCOB(O1)OCC2	169745029	NKPKVNRBHXOADG-UHFFFAOYSA-N	156.978	-0.650	0	50	ABAA	
NCc1ccc(S(N)(=O)=O)cc1	1644	TYMRLRRVMHJFTF-UHFFFAOYSA-N	186.236	-0.207	0	50	ABAA	fda
Cn1cncc1CO	158991	PXGQMYCEAWZJJF-UHFFFAOYSA-N	112.132	-0.088	0	50	ABAA	in-vitro
O=C1CC[C@H](C(=O)O)O1	4262240	QVADRSWDTZDDGR-GSVOUGTGSA-N	130.099	-0.223	0	50	ABAA	in-man
CN(C)CCN1CCNCCC1=O	5878982	NEYJQNBUBDIATQ-UHFFFAOYSA-N	185.271	-0.630	0	50	ABAA	
NC(=O)[C@@H]1CC(F)(F)CN1	39064630	MVEDZPQIZLYLLT-VKHMYHEASA-N	150.128	-0.531	0	50	ABAA	in-vitro
C[C@@H](C(=O)O)[C@@H](O)C(=O)O	895986	NPYQJIHHTGFBLN-PWNYCUMCSA-N	148.114	-0.847	0	50	ABAA	in-vitro
CC(C)(C)OC(=O)NC[C@@H](O)CN	2529292	LZNOKWJGNPKUSE-LURJTMIESA-N	190.243	-0.169	0	50	ABAA	
O=S1(=O)CC[C@H](CO)C1	5612939	PJKMZHYNDJRIHG-RXMQYKEDSA-N	150.199	-0.587	0	50	ABAA	in-vitro
CCS(=O)(=O)c1n[nH]c(N)n1	8015624	XEQIFQYCESPDQI-UHFFFAOYSA-N	176.201	-0.820	0	50	ABAA	
CCOC(=O)[C@@H]1CNC(=O)C1	12650383	QWMPXTNXXREMCK-YFKPBYRVSA-N	157.169	-0.314	0	50	ABAA	
O=C1CC[C@@H](CO)CN1	34548648	ASQVPLMNHXQYMU-RXMQYKEDSA-N	129.159	-0.495	0	50	ABAA	in-vitro
C1CN[C@H]2CNC[C@@H]2C1	39929305	KSCPLKVBWDOSAI-BQBZGAKWSA-N	126.203	-0.042	0	50	ABAA	
CN[C@@H](C)CC(N)=O	41166813	ZCCUVFCTQSVYRF-BYPYZUCNSA-N	116.164	-0.530	0	50	ABAA	in-vitro
C[C@@H](NC(=N)O)C(=O)O	82071078	LUSWEUMSEVLFEQ-UWTATZPHSA-N	132.119	-0.458	0	50	ABAA	endogenous,in-vivo
CN1C[C@]2(CCNC2=O)CC1=O	601014791	KBNXKXRHCGNHEF-QMMMGPOBSA-N	168.196	-0.645	0	50	ABAA	
COC1(OC)CNC[C@@H](C(N)=O)C1	1535647373	MJGFWGFSEUVIRH-LURJTMIESA-N	188.227	-0.930	0	50	ABAA	
Cn1ncc(CN)cc1=O	211705296	SVCGPCKFCPQUGQ-UHFFFAOYSA-N	139.158	-0.761	0	50	ABAA	
NCC12CC(CO)(CO1)C2	685939337	XBPXFUVDQVZQLG-UHFFFAOYSA-N	143.186	-0.513	0	50	ABAA	
Nc1cnn([C@@H]2CCOC2)n1	685951195	POEWWNYXSJOPSR-RXMQYKEDSA-N	154.173	-0.178	0	50	ABAA	
COC1=CC(=O)NC1	389715	TXKQBYYDTLOLHA-UHFFFAOYSA-N	113.116	-0.354	0	50	ABAA	
C[C@H]1CNCCO1	1656342	LQMMFVPUIVBYII-YFKPBYRVSA-N	101.149	-0.005	0	50	ABAA	in-vitro
CCCNN	19167805	UKPBXIFLSVLDPA-UHFFFAOYSA-N	74.127	-0.140	0	50	ABAA	in-vitro
O=C1C[C@H](CO)CN1	34513997	KTOFYLXSANIPND-BYPYZUCNSA-N	115.132	-0.885	0	50	ABAA	in-vitro
C[C@@H]1CC(=O)O[C@H]1O	39319464	RNTLRVJXDJIIDY-NQXXGFSBSA-N	116.116	-0.112	0	50	ABAA	
O=c1[nH]c2c(c(=O)[nH]1)COC2	59627650	BAYSNOAIUDTTSD-UHFFFAOYSA-N	154.125	-0.907	0	50	ABAA	
NC(=O)[C@H]1CC[C@@H](C(N)=O)C1	114641795	XXYUQCRBRUNRET-SYDPRGILSA-N	156.185	-0.627	0	50	ABAA	
NCC12CC(C(=O)O)(CCO1)C2	1857778117	FHODWVXWLBIZCM-UHFFFAOYSA-N	171.196	-0.031	0	50	ABAA	
NS(=O)(=O)[C@@H]1CNC2(CCC2)C1	1857783458	QJWPJOOTEFMXPJ-LURJTMIESA-N	190.268	-0.441	0	50	ABAA	
C[C@H]1O[C@@H]1CO	1666448	QQHZNUPEBVRUFO-QWWZWVQMSA-N	88.106	-0.234	0	50	ABAA	in-vitro
NC[C@@H](F)C(=O)O	2040272	OJQNRNQELNLWHH-UWTATZPHSA-N	107.084	-0.632	0	50	ABAA	in-man
Nc1cn[nH]c(=O)c1	17426312	MJSOXUAUMZKRAK-UHFFFAOYSA-N	111.104	-0.648	0	50	ABAA	in-vitro
COC(=O)[C@H]1NCCS1	19419056	IEYXUDKJVHYWOM-BYPYZUCNSA-N	147.199	-0.178	0	50	ABAA	
O=C1CCC23CCC(=O)N2CCN13	32150936	WULCMVSKVVNKNV-UHFFFAOYSA-N	180.207	-0.059	0	50	ABAA	
O=C1N=C(O)C[C@@]12CCNC2	67425253	VCXLPWQUPBNBSC-SSDOTTSWSA-N	154.169	-0.147	0	50	ABAA	
COC(=O)[C@H](N)C(C)=O	100025869	JJJKPDCCZFMOJD-SCSAIBSYSA-N	131.131	-0.924	0	50	ABAA	
C[C@]1(CS(N)(=O)=O)COCCO1	1535370290	JWDQOLOCPLSOBJ-ZCFIWIBFSA-N	195.240	-0.920	0	50	ABAA	
Nc1nnc(-c2nonc2N)o1	1087749	OBKWIOMZWRTISM-UHFFFAOYSA-N	168.116	-0.716	0	50	ABAA	
NC(=O)C1CCNCC1	3860530	DPBWFNDFMCCGGJ-UHFFFAOYSA-N	128.175	-0.529	0	50	ABAA	in-vitro
COc1nc(N)cc(=O)[nH]1	14982068	YRLXSZNYIJKRDL-UHFFFAOYSA-N	141.130	-0.639	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNCC[C@H]1O	26898694	KQOGWNKGUKQZHP-NTSWFWBYSA-N	159.185	-0.870	0	50	ABAA	in-vitro
CC(=O)N1C[C@@H]2CNC[C@]2(CO)C1	1772711812	GFKRCUNGVWSUJM-DTWKUNHWSA-N	184.239	-0.953	0	50	ABAA	
O=C(O)[C@H]1COC[C@]2(CCNC2)O1	1857783500	UEYIJIWWCHUGJK-HTRCEHHLSA-N	187.195	-0.782	0	50	ABAA	
Cn1c(S)nc(O)cc1=O	1875390133	DSAYWWDLBCRSTB-UHFFFAOYSA-N	158.182	-0.225	0	50	ABAA	
O=C1NCC(=O)N2CCC[C@H]12	402827	OWOHLURDBZHNGG-RXMQYKEDSA-N	154.169	-0.893	0	50	ABAA	biogenic,in-vitro
Cn1cnnc1SCC(=O)O	1323929	DYBWSXCOOHHRFY-UHFFFAOYSA-N	173.197	-0.008	0	50	ABAA	in-vitro
C[C@@H](C[S@@](=O)O)C(=O)O	4950960	OHQGYUUBUWRDNX-VKHMYHEASA-N	152.171	-0.071	0	50	ABAA	
C[C@@H]1CC[C@H](C(N)=O)CN1	19422594	WGGFJKKCAFNBGH-RITPCOANSA-N	142.202	-0.140	0	50	ABAA	in-vitro
CN(C)C(=O)C1CNC1	19685984	WFIFISZIQCYPCA-UHFFFAOYSA-N	128.175	-0.706	0	50	ABAA	in-vitro
Nc1ncc(O)cn1	21298001	NVYMOVCPYONOSF-UHFFFAOYSA-N	111.104	-0.236	0	50	ABAA	in-vitro
C[C@H](N)CN1CCCC1=O	23068170	SRQRJFRBBMWDKF-LURJTMIESA-N	142.202	-0.044	0	50	ABAA	in-vitro
COC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1N	32099100	RHXWMVDSMCSSHK-UCROKIRRSA-N	171.196	-0.336	0	50	ABAA	
Nc1cc2c(=O)nc[nH]n2c1	66055284	UMZNEVILVDRPRO-UHFFFAOYSA-N	150.141	-0.395	0	50	ABAA	in-vitro
O=C1C=CC(=O)N1CCCCO	150022165	NHJYOIVBSCPZMO-UHFFFAOYSA-N	169.180	-0.316	0	50	ABAA	
C[C@]12CNC[C@]1(C)C(=O)NC2=O	199966367	ZNVONELTMHYLKJ-HTQZYQBOSA-N	168.196	-0.741	0	50	ABAA	
COn1cnc(C)c1C(=O)O	1775956496	HGEHQMBTKOBFEO-UHFFFAOYSA-N	156.141	-0.052	0	50	ABAA	
NCCOP(=O)(O)O	3870166	SUHOOTKUPISOBE-UHFFFAOYSA-N	141.063	-0.946	0	50	ABAA	endogenous,in-man
COC(=O)CCN1CCN(C)CC1	23361553	GAPYHLNXLZTGEH-UHFFFAOYSA-N	186.255	-0.203	0	50	ABAA	
O=C1CNC[C@@H]2CCCN12	35270178	HAAZJWVQKLGNDT-LURJTMIESA-N	140.186	-0.419	0	50	ABAA	
N[C@@H]1COCC[C@H]1O	82411710	KUCSFTQJADYIQH-RFZPGFLSSA-N	117.148	-0.905	0	50	ABAA	
N=C(N)SCC(N)=O	82551691	IGJZOYGGYCSJFB-UHFFFAOYSA-N	133.176	-0.902	0	50	ABAA	
O=C1OC[C@@H](C(=O)O)O1	116872652	INDZWIZFONXCIY-REOHCLBHSA-N	132.071	-0.394	0	50	ABAA	
C=CC(=O)NC[C@H]1CCCC(=O)N1	820437480	MMKGSLPRNRBCSR-SSDOTTSWSA-N	182.223	-0.043	0	50	ABAA	
N[C@@H]1CSC[C@H]1O	1204687	LNYNSKJTNYTLNL-QWWZWVQMSA-N	119.189	-0.579	0	50	ABAA	biogenic,in-vitro
CC(=O)N1CCC(CNN)CC1	71792133	ASRZUXYOMSFQRL-UHFFFAOYSA-N	171.244	-0.292	0	50	ABAA	
O=C1NCCC=C1N1CCOCC1	100021470	SRICXDSOENVWEU-UHFFFAOYSA-N	182.223	-0.278	0	50	ABAA	
CC1(C)C[C@H](S(N)(=O)=O)CO1	306861303	HAOQDHVNSCOULN-YFKPBYRVSA-N	179.241	-0.158	0	50	ABAA	
N[C@H]1COc2cc(CO)nn2C1	2325901566	LDBVCSACWQKJSK-RXMQYKEDSA-N	169.184	-0.905	0	50	ABAA	
NC1(C(=O)O)CC1	895536	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	101.105	-0.438	0	50	ABAA	endogenous,world
Nc1ncc(C=O)c(N)n1	1748627	GPWNWKWQOLEVEQ-UHFFFAOYSA-N	138.130	-0.547	0	50	ABAA	in-vitro
Nc1ncnc2ncnn12	8618478	ZHZWMRRPQUILBB-UHFFFAOYSA-N	136.118	-0.899	0	50	ABAA	in-vitro
C[C@H](N)C(=O)N1CCCC1	11957328	IVBVTDXOGUNDHC-LURJTMIESA-N	142.202	-0.044	0	50	ABAA	in-vitro
O=C1CNCC2(CC2)N1	66323470	JTVPAPLJEHMQMX-UHFFFAOYSA-N	126.159	-0.762	0	50	ABAA	in-vitro
COC[C@]1(C(=O)OC)CCCN1	214823379	RVBGFGVDYSIISD-QMMMGPOBSA-N	173.212	-0.072	0	50	ABAA	
NC[C@@]12COCCN1C(=O)OC2	584879982	SRBLASAPADJCLQ-ZETCQYMHSA-N	172.184	-0.834	0	50	ABAA	in-vitro
NC(=O)N[C@H]1CCCC1=O	716034399	CTJHFMQKDWFXOR-BYPYZUCNSA-N	142.158	-0.224	0	50	ABAA	
N[C@@H]1COC[C@@H]1n1cccn1	725343513	BZOTYVBJEUKYKB-RQJHMYQMSA-N	153.185	-0.218	0	50	ABAA	
O=CC1=NOC2(COC2)C1	1857781545	FBVKWKDOLHKTRZ-UHFFFAOYSA-N	141.126	-0.269	0	50	ABAA	
O=C1NC(=O)[C@]2(CCSC2)N1	3434821	MDNCSTBDLRSGIJ-ZCFIWIBFSA-N	172.209	-0.299	0	50	ABAA	in-vitro
CN1C(=O)CNC1=O	5965961	MZQQHYDUINOMDG-UHFFFAOYSA-N	114.104	-0.832	0	50	ABAA	in-vitro
COc1ccnc(C(=N)N)n1	95627668	UGAUXKLTFOUNIO-UHFFFAOYSA-N	152.157	-0.231	0	50	ABAA	in-vitro
C1CNC(C2CNC2)=N1	685944670	MQSSJIIQNHAXOR-UHFFFAOYSA-N	125.175	-0.793	0	50	ABAA	
CC[C@@H]1CN(C2=NCCN2C)C[C@@H]1O	1776004069	MRLIJGXHNDBBMI-BDAKNGLRSA-N	197.282	-0.010	0	50	ABAA	
CCNc1nc(N)nc(OC)n1	2011037	MZOHHVOQVUFCIY-UHFFFAOYSA-N	169.188	-0.106	0	50	ABAA	in-vitro
COC(=O)c1cnc(=O)[nH]c1	39122424	QYDSKAQQVIKEOK-UHFFFAOYSA-N	154.125	-0.444	0	50	ABAA	
CN1CCN(C#N)CC1=O	168212947	CCJTVMMVCCNBJG-UHFFFAOYSA-N	139.158	-0.759	0	50	ABAA	
CCC[C@H](NC(=O)[C@H](C)N)C(=O)O	1575560	AIPOPRCRQHBMLB-WDSKDSINSA-N	188.227	-0.297	0	50	ABAA	biogenic,in-vitro
C[C@@]1(N)CCS(=O)(=O)C1	3866007	QDUADYISMMMVLN-RXMQYKEDSA-N	149.215	-0.478	0	50	ABAA	in-vitro
CCOC(=O)C1=C(O)C(=O)N(C)C1	5853918	DSDSKBLQRIVSTN-UHFFFAOYSA-N	185.179	-0.166	0	50	ABAA	
Nc1n[nH]c2nccnc12	16982871	FPPZCGSFUJKIER-UHFFFAOYSA-N	135.130	-0.065	0	50	ABAA	
CS(=O)(=O)c1c[nH]nc1O	72115888	KPDSESBEMPCKKS-UHFFFAOYSA-N	162.170	-0.481	0	50	ABAA	
N[C@H]1CCOC[C@@H]1O	80264901	PBQHDTRHGNGTLZ-WHFBIAKZSA-N	117.148	-0.905	0	50	ABAA	in-vitro
NC[C@H]1C[C@H](O)C1	100401865	KOAINJWHBAJGSO-SYDPRGILSA-N	101.149	-0.284	0	50	ABAA	
O=C(O)[C@@H]1OCC12CNC2	953109520	MACFTFFPQDZLGV-BYPYZUCNSA-N	143.142	-0.941	0	50	ABAA	
COCCN1CC[C@@H](CN)C1	11891231	SVWDIDWSZJLAMB-QMMMGPOBSA-N	158.245	-0.087	0	50	ABAA	in-vitro
CN1C(=O)C[C@@H](C(=O)O)NC1=O	20446161	GWHDGNNXTNENIF-VKHMYHEASA-N	172.140	-0.989	0	50	ABAA	
O=C1CC[C@@H]2CNCCN12	20446521	BHFXPKPIPBNKFI-ZCFIWIBFSA-N	140.186	-0.419	0	50	ABAA	in-vitro
CSc1nnc(C(=O)O)c(O)n1	38890747	NXBNATDBLIZPMC-UHFFFAOYSA-N	187.180	-0.003	0	50	ABAA	
O=C(O)[C@@H]1CN2CCC[C@@H]2CO1	156118289	NRYMHFYVXHFGIL-RQJHMYQMSA-N	171.196	-0.066	0	50	ABAA	
C[C@@H]1CN[C@@H](C(=O)O)[C@@H](C)O1	227695426	IGPQPRLYHWWCQS-HSUXUTPPSA-N	159.185	-0.164	0	50	ABAA	
C[C@H]1NC[C@H]2CCCN2C1=O	238496309	VSSXUVBKYAHOSO-RNFRBKRXSA-N	154.213	-0.031	0	50	ABAA	
CC1(N)CCN(S(N)(=O)=O)CC1	575594367	GMYGWTZJHREVIO-UHFFFAOYSA-N	193.272	-0.997	0	50	ABAA	
N[C@@H]1CSC[C@@H]1O	1204686	LNYNSKJTNYTLNL-DMTCNVIQSA-N	119.189	-0.579	0	50	ABAA	biogenic,in-vitro
CCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O	1575559	AIPOPRCRQHBMLB-PHDIDXHHSA-N	188.227	-0.297	0	50	ABAA	biogenic,in-vitro
CCNC=O	1597362	KERBAAIBDHEFDD-UHFFFAOYSA-N	73.095	-0.248	0	50	ABAA	
N=C(N)N1CCOCC1	3631913	WCUWHUUPGXCMMQ-UHFFFAOYSA-N	129.163	-0.788	0	50	ABAA	in-vitro
O=C(O)/C=C(/CCC(=O)O)C(=O)O	4096278	BJYPZFUWWJSAKC-ARJAWSKDSA-N	188.135	-0.053	0	50	ABAA	in-man,metabolite
COC[C@H](CC(=O)O)C(=O)O	4831026	JRMIGLUYIVIFAU-BYPYZUCNSA-N	162.141	-0.192	0	50	ABAA	
OCCN1CCC(CO)CC1	35649708	YBMMANNRSGHVEZ-UHFFFAOYSA-N	159.229	-0.317	0	50	ABAA	
COC(=O)c1cnnn1C	39087321	FYMBUAMMFZJMJG-UHFFFAOYSA-N	141.130	-0.398	0	50	ABAA	in-vitro
C[C@@]1(CN)CCC(=O)N1	84249746	YEMHTMAJVSSDKA-LURJTMIESA-N	128.175	-0.386	0	50	ABAA	
COC(=O)c1ccnnc1N	90513626	XEYGDGLCYQQXJS-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
NC1CC2(C1)CS(=O)(=O)C2	95743352	ISJRKZAXSIGKLL-UHFFFAOYSA-N	161.226	-0.478	0	50	ABAA	in-vitro
C[C@@H]1C(=O)CC(=O)N1C	100191730	PZQPWDZFFADFKJ-SCSAIBSYSA-N	127.143	-0.194	0	50	ABAA	in-vitro
Cn1cc([C@@H]2OCC[C@H]2N)nn1	306250799	SKRFVRUPUURBDA-IYSWYEEDSA-N	168.200	-0.396	0	50	ABAA	
COC(=O)[C@@H]1C=CCN1	37246256	COLQEKJVIARUEA-YFKPBYRVSA-N	127.143	-0.313	0	50	ABAA	in-vitro
N[C@H]1CCN(CCF)C1=O	306262795	ZOZCGEODFVQJLE-YFKPBYRVSA-N	146.165	-0.485	0	50	ABAA	
O=C(O)[C@@]1(F)CNCC12COC2	306278036	VTUCMTYZOBONKZ-ZETCQYMHSA-N	175.159	-0.601	0	50	ABAA	
Cn1cc(C(=O)O)ncc1=O	307161244	FVZNDMILWBKFCS-UHFFFAOYSA-N	154.125	-0.522	0	50	ABAA	
O=C(Nc1c[nH]nn1)[C@H]1CCOC1	307284757	NNJSXKNDFBAQDD-YFKPBYRVSA-N	182.183	-0.220	0	50	ABAA	
OC[C@@H]1CNCc2nccn2C1	1772717668	VXPRDPSDIHKHLX-SSDOTTSWSA-N	167.212	-0.405	0	50	ABAA	
CO[C@H]1[C@H](CF)NC[C@H]1OC	1875386999	IVGFKQWZFABZKB-XVMARJQXSA-N	163.192	-0.042	0	50	ABAA	
CNC(=O)[C@H]1CC(=O)N(C)C1	6129990	PXKKGBRPPYLXBO-YFKPBYRVSA-N	156.185	-0.789	0	50	ABAA	in-vitro
CS(=O)(=O)c1ncc[nH]1	6133807	YNKRJGZPPAUPLQ-UHFFFAOYSA-N	146.171	-0.187	0	50	ABAA	in-vitro
CO[C@H](C)CN	12137833	UANWURKQKKYIGV-SCSAIBSYSA-N	89.138	-0.020	0	50	ABAA	in-vitro
O[C@H]1C[C@H]2CO[C@@H](C1)O2	32183006	GXABMYNLRYTXGK-HCWXCVPCSA-N	130.143	-0.117	0	50	ABAA	
N[C@@]1(C(=O)O)CCOC1	32195213	ATUWXXVBEAYCSQ-YFKPBYRVSA-N	131.131	-0.811	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C[C@H](N)CN1C	49584866	WWDRZXVUQYMTLY-WDSKDSINSA-N	158.201	-0.809	0	50	ABAA	
COC(=O)[C@H](N)C1=CCOCC1	214476092	KESGBJWJJIVEJP-SSDOTTSWSA-N	171.196	-0.167	0	50	ABAA	
COC(=O)[C@@H]1NCCc2n[nH]cc21	259905424	XZJAXPJYGHNEPY-SSDOTTSWSA-N	181.195	-0.231	0	50	ABAA	
CCOC(OCC)[C@@H](O)CO	406019	BPNZBKXZVJVEJD-LURJTMIESA-N	164.201	-0.261	0	50	ABAA	in-vitro
O=C(O)c1cccc2nnnn12	1597534	SWQRDIZBVKQGKB-UHFFFAOYSA-N	164.124	-0.178	0	50	ABAA	
CN[C@H](CCC(=O)O)C(=O)O	1701273	XLBVNMSMFQMKEY-SCSAIBSYSA-N	161.157	-0.476	0	50	ABAA	in-vitro
O=C(O)CNC(=O)C1CC1	1845360	NDLLIOPAEOBFKZ-UHFFFAOYSA-N	143.142	-0.403	0	50	ABAA	in-vitro
CN1CCC(NCCO)CC1	2522991	JOXBDJWQOVQCOT-UHFFFAOYSA-N	158.245	-0.338	0	50	ABAA	in-vitro
CCOC(=O)C1=CNC(=O)NC1	19738640	DYEUWQNJWMPQAL-UHFFFAOYSA-N	170.168	-0.254	0	50	ABAA	
NCCNCCCCCNCCN	34334721	VUSOLWZRHDFWBV-UHFFFAOYSA-N	188.319	-0.747	0	50	ABAA	
COC(=O)CS(=O)(=O)O	38890542	GLIZCTQNRHOAEH-UHFFFAOYSA-N	154.143	-0.953	0	50	ABAA	in-vitro
c1ncn2c1CNCC2	84317007	WROMFHICINADER-UHFFFAOYSA-N	123.159	-0.014	0	50	ABAA	in-vitro
OCc1ccc(O)c(CO)n1	394329	PFCXYKDOJQERJW-UHFFFAOYSA-N	155.153	-0.228	0	50	ABAA	in-vitro
C[C@H](C(=O)O)N1CCOCC1	2511862	WEJKUVSYIGOBAR-ZCFIWIBFSA-N	159.185	-0.208	0	50	ABAA	in-vitro
NC1=NC[C@H](CO)S1	4110851	NLELTLKPWJALGY-GSVOUGTGSA-N	132.188	-0.591	0	50	ABAA	in-vitro
N[C@]1(C(=O)O)CCSC1	5382646	SAKWWHXZZFRWCN-RXMQYKEDSA-N	147.199	-0.095	0	50	ABAA	biogenic,in-vitro
O=C(O)CCOCCO	19870479	GTIFLSYPOXYYFG-UHFFFAOYSA-N	134.131	-0.530	0	50	ABAA	in-vitro
CN1C(=O)CC[C@H]1O	33949363	RMBHYULORNYSOB-SCSAIBSYSA-N	115.132	-0.443	0	50	ABAA	in-vitro
COC(=O)[C@H]1C[C@@H](F)CN1	34212666	PGEIOIOBHIGEMT-RFZPGFLSSA-N	147.149	-0.141	0	50	ABAA	in-vitro
CC(=O)O[C@H]1COC[C@@H]1N(C)C	39089776	FOCVIVNLXMHGRQ-YUMQZZPRSA-N	173.212	-0.122	0	50	ABAA	
OCCC1(O)CC1	39593008	RNVXPSVEYCEKOX-UHFFFAOYSA-N	102.133	-0.106	0	50	ABAA	
CN1CCN(C)CC(C(=O)O)C1	218868935	QJTLWKXDBDFHFF-UHFFFAOYSA-N	172.228	-0.436	0	50	ABAA	
COCc1nc(C(=O)O)n(C)n1	708956061	VYAHHTOLGCDMBJ-UHFFFAOYSA-N	171.156	-0.340	0	50	ABAA	
C[C@@H]1C(=O)OC[C@@H]1C(=O)O	407942	WXUISPWOIMGQAO-IMJSIDKUSA-N	144.126	-0.120	0	50	ABAA	in-vitro
CCS(=O)(=O)O	3861350	CCIVGXIOQKPBKL-UHFFFAOYSA-N	110.134	-0.106	0	50	ABAA	in-vivo
CCCC[C@@H](O)[C@@H](O)CO	4261947	HXYCHJFUBNTKQR-RQJHMYQMSA-N	148.202	-0.109	0	50	ABAA	in-vitro
N[C@H]1CC=CC[C@@H]1N	19361527	ZDENNVQHCXLZDN-WDSKDSINSA-N	112.176	-0.009	0	50	ABAA	
O=C(O)[C@H]1C[C@H]2C[C@H]2N1	34595863	XBEMWFUKTKDJKP-UOWFLXDJSA-N	127.143	-0.179	0	50	ABAA	
c1ncc(N2CCNCC2)cn1	52886653	FECWNGIPDUINQE-UHFFFAOYSA-N	164.212	-0.114	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1C[C@H]1C(=O)NC	929813336	RAMJKPYBMNXMTN-PHDIDXHHSA-N	171.196	-0.068	0	50	ABAA	
OC[C@H]1COC2(COC2)C1	953119840	JLFQZWISCATFAQ-LURJTMIESA-N	144.170	-0.216	0	50	ABAA	
N[C@H](CCC(F)(F)F)C1(O)CNC1	958528633	XVMIJGHQKRCDGD-RXMQYKEDSA-N	198.188	-0.010	0	50	ABAA	
c1nnnn1C[C@@H]1CCOCO1	227242	YOGCLMNFUGZTMS-LURJTMIESA-N	170.172	-0.564	0	50	ABAA	
CCN1C[C@@H](C(=O)O)CC1=O	4235120	BNPUQHZYYWBHSW-YFKPBYRVSA-N	157.169	-0.061	0	50	ABAA	in-vitro
CCOC(=O)CO	4284427	ZANNOFHADGWOLI-UHFFFAOYSA-N	104.105	-0.458	0	50	ABAA	
Nc1nc(O)c(CCC(=O)O)c(O)n1	5494304	GQWVRBICYDJORT-UHFFFAOYSA-N	199.166	-0.513	0	50	ABAA	
O=CN[C@@H]1CCCC[C@H]1NC=O	32151797	DMSKHMRVHGNWMA-HTQZYQBOSA-N	170.212	-0.210	0	50	ABAA	
CS(=O)(=O)N1[C@H]2CC[C@H]1CNC2	114277375	KIVUTPLLCYFUSD-BQBZGAKWSA-N	190.268	-0.618	0	50	ABAA	
CNCc1cn(CC(=O)O)nn1	159911988	CFKGXTAMIXEPQN-UHFFFAOYSA-N	170.172	-0.918	0	50	ABAA	
CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1	248059898	UFLZCUBVWZZTQZ-DBRKOABJSA-N	179.175	-0.445	0	50	ABAA	
CCS(=O)(=O)N[C@H]1CC[C@H](N)C1	258983418	AXUOWRTVHNRMPT-BQBZGAKWSA-N	192.284	-0.195	0	50	ABAA	
O[C@H]1[C@H]2C[C@H]([C@H]3CNC[C@@H]23)[C@H]1O	1857783451	PWGZWFQVVARWAV-STRDHONQSA-N	169.224	-0.807	0	50	ABAA	
CCNC(=O)/C=C/C(=O)O	1598258	HBQGCOWNLUOCBU-ONEGZZNKSA-N	143.142	-0.237	0	50	ABAA	
Cc1nc(S(N)(=O)=O)cn1C	2576767	IBPSPEHRHLEXKB-UHFFFAOYSA-N	175.213	-0.624	0	50	ABAA	in-vitro
OC[C@@H]1CCc2ncnn21	24307183	OKLMNNIODAMXJU-YFKPBYRVSA-N	139.158	-0.242	0	50	ABAA	in-vitro
C[C@@H]1C[C@H]1N1C[C@@H](N)CC1=O	169617316	OHDQVLZIGDAWBM-DSYKOEDSSA-N	154.213	-0.046	0	50	ABAA	in-vitro
CCN1C(=O)C[C@]2(CCNC2)C1=O	212996016	ABUTYZMHVNPNBW-VIFPVBQESA-N	182.223	-0.255	0	50	ABAA	
COC(=O)[C@H]1CNC(=O)C[C@H]1C	215498818	QVQLRSVTIYNAOA-RITPCOANSA-N	171.196	-0.068	0	50	ABAA	
COC(=O)[C@@]1(CO)CCNC1	306635914	AMZVQWDXDUKRMP-ZETCQYMHSA-N	159.185	-0.869	0	50	ABAA	
Nc1ccc(C(=O)NCCO)cc1	2026393	YECHMIOBPCMIGF-UHFFFAOYSA-N	180.207	-0.009	0	50	ABAA	in-vitro
C[n+]1cccc(NS(C)(=O)=O)c1	5332464	LIUAWGWMKWQZHY-UHFFFAOYSA-N	187.244	-0.117	0	50	ABAA	
NCCN1CC[C@@H](O)C1	38531428	ZNLCTCNYKCENHP-ZCFIWIBFSA-N	130.191	-0.988	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCc2n[nH]c(=O)n21	165480313	ISNSDYAWZYNNHY-SCSAIBSYSA-N	183.167	-0.768	0	50	ABAA	
N[C@@H]1C[C@@H](C(=O)O)CC[C@H]1O	165919551	GBGCAQRUXKMXQQ-KVQBGUIXSA-N	159.185	-0.441	0	50	ABAA	
OC[C@@H]1C[C@H](CO)CCN1	166653091	YAXRXDFEWGCFDC-RQJHMYQMSA-N	145.202	-0.661	0	50	ABAA	
BNC(C)(C)C	195776836	QQEVAEVDNGPTQA-UHFFFAOYSA-N	84.959	-0.077	0	50	ABAA	
COC(=O)[C@H]1[C@H](N)[C@H]2C=C[C@H]1O2	216499903	HVHZATIMCONNMH-DBRKOABJSA-N	169.180	-0.560	0	50	ABAA	
OC[C@@H]1CO[C@@H](C(F)(F)F)CN1	219643652	KKYQLJCMKAVKKT-RFZPGFLSSA-N	185.145	-0.102	0	50	ABAA	
CNCc1cn([C@H](C)C(=O)O)nn1	1776006985	FVDTXZGGYPEEEY-RXMQYKEDSA-N	184.199	-0.357	0	50	ABAA	
NC(=O)CC[n+]1ccccc1	393591	GBUSNBKSACDYGF-UHFFFAOYSA-O	151.189	-0.151	0	50	ABAA	
O=S1(=O)CC[C@@H](CO)C1	5612899	PJKMZHYNDJRIHG-YFKPBYRVSA-N	150.199	-0.587	0	50	ABAA	in-vitro
NCCSc1nnc[nH]1	11851223	VKHQZYSNDYRJDZ-UHFFFAOYSA-N	144.203	-0.145	0	50	ABAA	in-vitro
CC[C@@H](C(=O)O)N1CCNCC1	19933061	WQPQOMYHQHFIIH-ZETCQYMHSA-N	172.228	-0.245	0	50	ABAA	in-vitro
O=C(O)c1ncon1	20357828	DOFBRSPSLRPIOW-UHFFFAOYSA-N	114.060	-0.232	0	50	ABAA	in-vitro
CN[C@H]1CCOC1	20418299	LQVZUXUQGFIYEK-YFKPBYRVSA-N	101.149	-0.005	0	50	ABAA	in-vitro
C[S@](=O)c1nc[nH]n1	57218720	UOMCXNNOJBMXTJ-MRVPVSSYSA-N	131.160	-0.458	0	50	ABAA	in-vitro
CN1CC[C@@H]2CN[C@@H]2C1	84237984	FKLSALOSNKEZRE-RNFRBKRXSA-N	126.203	-0.090	0	50	ABAA	
O=C(O)[C@@H]1C[C@H]1CO	113737495	QAKGVPAQOZSDOZ-IUYQGCFVSA-N	116.116	-0.301	0	50	ABAA	
Cn1nc([C@@H]2CCCNC2)nc1N	128381838	NKHSMTSHUKRNEY-ZCFIWIBFSA-N	181.243	-0.136	0	50	ABAA	
O=C1O[C@@H]2[C@@H](O)[C@H]3C[C@@H]1[C@H]2C3	238855491	SCDJKGVPVLZLED-OVHBTUCOSA-N	154.165	-0.071	0	50	ABAA	in-vitro
O=C1NCC2(CCOCC2)[C@@H]1O	299805177	BADLYCFWHCPEOD-ZCFIWIBFSA-N	171.196	-0.726	0	50	ABAA	
C[C@@H]1CCN[C@H]2C(=O)NC[C@H]12	1775955539	CDQYHMRHMXOXPD-FSDSQADBSA-N	154.213	-0.270	0	50	ABAA	
CC1(C)O[C@H]2[C@H](O)O[C@H](CO)[C@H]2O1	5239601	OYYTWUSIDMJZCP-DBRKOABJSA-N	190.195	-0.784	0	50	ABAA	in-vitro
Nc1cncnc1C(=O)O	11804330	XRXXONFCDCIHQM-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
Cc1cc(O)n2nc(N)nc2n1	17164224	YMISIYGVEADHLQ-UHFFFAOYSA-N	165.156	-0.279	0	50	ABAA	
C[C@]1(CN)CCNC1	34255585	APRDXQSALZYCME-ZCFIWIBFSA-N	114.192	-0.055	0	50	ABAA	in-vitro
CC(C)[C@H](N)C(=O)OCCO	60120333	CQLLRMHXAIPWJL-LURJTMIESA-N	161.201	-0.495	0	50	ABAA	in-vitro
CC1(C)[C@H]2C(=O)NC(=O)[C@H]21	82923385	DRMNZTFLOOSXIN-ZXZARUISSA-N	139.154	-0.085	0	50	ABAA	in-vitro
N[C@@]1(C(=O)O)CC[C@@H]2[C@H](C(=O)O)[C@H]21	100764899	VTAARTQTOOYTES-KRJHYDBASA-N	185.179	-0.491	0	50	ABAA	in-vitro
COC[C@H](N)[C@@]1(O)COC(C)(C)C1	958527565	CYONEVHLXKQPIS-CBAPKCEASA-N	189.255	-0.110	0	50	ABAA	
CC(C)(O)[C@H](N)C(=O)O	2516985	LDRFQSZFVGJGGP-GSVOUGTGSA-N	133.147	-0.831	0	50	ABAA	endogenous,in-vitro
NN[C@@H]1CCCNC1	95616416	VSUWIXLHMVKRQC-RXMQYKEDSA-N	115.180	-0.798	0	50	ABAA	in-vitro
CC(=O)NC[C@H]1COCCN1	204023333	XPDWTHGEZCMCGO-ZETCQYMHSA-N	158.201	-0.889	0	50	ABAA	
CCOC(=O)[C@@H]1CNc2ncnn2C1	233990934	QJSILWRWGHWGRG-ZCFIWIBFSA-N	196.210	-0.117	0	50	ABAA	
COc1nc(C)nc(N)n1	193078	NXFQWRWXEYTOTK-UHFFFAOYSA-N	140.146	-0.229	0	50	ABAA	in-vitro
O=C(O)C1=CCCNC1	3872753	QTDZOWFRBNTPQR-UHFFFAOYSA-N	127.143	-0.009	0	50	ABAA	biogenic,in-vivo
O=C(O)CCN1CCOC1=O	19841221	BEFOFDIMBJZEPI-UHFFFAOYSA-N	159.141	-0.087	0	50	ABAA	in-vitro
CC(C)(C(N)=O)N1CCNCC1	37945640	UVQCDRALXOGZQF-UHFFFAOYSA-N	171.244	-0.845	0	50	ABAA	in-vitro
N[C@@H](CO)C1CC1	41047742	LLCCGHDKJXAQLS-YFKPBYRVSA-N	101.149	-0.284	0	50	ABAA	in-vitro
O=C1NC(=O)N2CCC[C@H]12	100008722	CLHGAFMJSNFVRM-SCSAIBSYSA-N	140.142	-0.299	0	50	ABAA	in-vitro
O=C1C[C@@]2(CCOC2=O)CN1	601014815	RSZVRMHBJYCYKG-ZETCQYMHSA-N	155.153	-0.560	0	50	ABAA	
NC(=O)c1ccccc1C(N)=O	157120	NAYYNDKKHOIIOD-UHFFFAOYSA-N	164.164	-0.116	0	50	ABAA	in-vitro
COC(=O)CN1CCCC1=O	4528629	HPDZYDTXCOFUOY-UHFFFAOYSA-N	157.169	-0.218	0	50	ABAA	in-vitro
CN1CCN(C)[C@H](CN)C1	38915906	DKFODFYKOIZTMO-SSDOTTSWSA-N	143.234	-0.809	0	50	ABAA	in-vitro
O[C@@H]1[C@H]2CC[C@@H]1CNC2	100294685	XPZYBFOYRKOKPL-ZMONIFLSSA-N	127.187	-0.023	0	50	ABAA	
N[C@H](CSCCC(=O)O)C(=O)O	1677634	FBPINGSGHKXIQA-SCSAIBSYSA-N	193.224	-0.394	0	50	ABAA	in-vitro
O=C1NC[C@@H](CO)O1	4071720	LSYOFPBORRARMF-VKHMYHEASA-N	117.104	-0.913	0	50	ABAA	in-vitro
CCNC(=S)NN	5447677	SKYYTGUCWARUCL-UHFFFAOYSA-N	119.193	-0.656	0	50	ABAA	in-vitro
NC(=O)c1ccnnc1O	33505708	ZHCAZQRACAKDHE-UHFFFAOYSA-N	139.114	-0.719	0	50	ABAA	in-vitro
CNNC	38147320	DIIIISSCIXVANO-UHFFFAOYSA-N	60.100	-0.660	0	50	ABAA	in-vitro
NC(=O)c1ccncc1O	39063690	JDPIVIMBMXAXMJ-UHFFFAOYSA-N	138.126	-0.114	0	50	ABAA	in-vitro
O[C@H]1CNC[C@H]1N1CCCC1	65356810	XNAZVRGJPIDDOQ-SFYZADRCSA-N	156.229	-0.585	0	50	ABAA	
CN1CCC[C@@H]1C(=O)NCC#N	142810727	YUHXQIYAYXABQJ-SSDOTTSWSA-N	167.212	-0.280	0	50	ABAA	
NC1Cc2nccnc2C1	258646842	ZFDQATMGAFBWGX-UHFFFAOYSA-N	135.170	-0.098	0	50	ABAA	
O=C(C1CNC1)N1CCC1	23887273	GVMHFLKYUIUXIZ-UHFFFAOYSA-N	140.186	-0.562	0	50	ABAA	in-vitro
CC(C)[C@@H](O)CN	26896602	KYUPIHBUKDNZKE-YFKPBYRVSA-N	103.165	-0.038	0	50	ABAA	in-vitro
C[C@@]1(CO)CNCC[C@@H]1O	97759084	JETNLMBQHVFICJ-BQBZGAKWSA-N	145.202	-0.661	0	50	ABAA	
N[C@@H]1CNC(=O)C12CCC2	107115556	DBJORCIZFLDOKK-RXMQYKEDSA-N	140.186	-0.386	0	50	ABAA	in-vitro
CC[C@@H](O)CO	2034660	BMRWNKZVCUKKSR-SCSAIBSYSA-N	90.122	-0.250	0	50	ABAA	in-vitro,metabolite
C[C@@H](CN)n1cncn1	4502563	ZDGKUKFHKBGSDZ-YFKPBYRVSA-N	126.163	-0.202	0	50	ABAA	in-vitro
NCC1(CO)CCOCC1	19091068	HVINWRIEIUOYJJ-UHFFFAOYSA-N	145.202	-0.266	0	50	ABAA	in-vitro
CN(C)C1OCCO1	25623654	MPMQNXVIUFUDEP-UHFFFAOYSA-N	117.148	-0.122	0	50	ABAA	
O=C(O)[C@H]1Cc2c(O)n[nH]c2CN1	72194245	NMTQMJQKIAALGN-SCSAIBSYSA-N	183.167	-0.786	0	50	ABAA	
Nc1nnc(NCCO)s1	141364073	CFEWZYCZSMLHJP-UHFFFAOYSA-N	160.202	-0.476	0	50	ABAA	
O=C1NCC[n+]2ccccc21	223399679	LCIXSECGVFWZKB-UHFFFAOYSA-O	149.173	-0.283	0	50	ABAA	
O[C@@]1(C[C@@H]2CO2)CCOC1	575537013	MFOUOEDGJVAODX-RNFRBKRXSA-N	144.170	-0.073	0	50	ABAA	
N[C@H](c1ccns1)C1(O)COC1	958527620	BMSHURFRISNQTD-ZCFIWIBFSA-N	186.236	-0.096	0	50	ABAA	
NC[C@H]1CCC(F)(F)C(=O)N1	1535054676	JXNNCCRFGWSDAU-SCSAIBSYSA-N	164.155	-0.141	0	50	ABAA	
NCC12COC(C(=O)O)(C1)C2	1857783018	JEVCNMDVXDWYGO-UHFFFAOYSA-N	157.169	-0.421	0	50	ABAA	
CN1[C@H]2CC(=O)C[C@@H]1[C@H](O)C2	388126	UOHSTKWPZWFYTF-UIISKDMLSA-N	155.197	-0.217	0	50	ABAA	
O[C@H]1CCNC1	1574930	JHHZLHWJQPUNKB-BYPYZUCNSA-N	87.122	-0.659	0	50	ABAA	in-vitro
CC12CNCC(C)(CNC1)C2O	4025647	BOGILKOPDDCGBY-UHFFFAOYSA-N	170.256	-0.434	0	50	ABAA	biogenic
NCc1ccc(S(N)(=O)=O)s1	4205089	BAFJJOAPLFRFQZ-UHFFFAOYSA-N	192.265	-0.146	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCNC1=O	8378023	BFDDWABERUPPIN-BYPYZUCNSA-N	143.142	-0.705	0	50	ABAA	in-vitro
C[C@H](CN)N1CCOCC1	19735758	PKTHUBCDDJVKKA-SSDOTTSWSA-N	144.218	-0.334	0	50	ABAA	in-vitro
NCC1CNC1	38526282	VMAXJDJIFGIBGH-UHFFFAOYSA-N	86.138	-0.836	0	50	ABAA	in-vitro
C[S@@](=O)CCN1CCNCC1	49478759	MFYAUHMFEPQTJO-NSHDSACASA-N	176.285	-0.730	0	50	ABAA	in-vitro
Cn1cnnc1C(=O)O	95642133	VWDMYHWYTOQKHH-UHFFFAOYSA-N	127.103	-0.487	0	50	ABAA	
COC(=O)[C@H]1NCCc2cn[nH]c21	259775664	GWTVIBAXHSCWNM-ZETCQYMHSA-N	181.195	-0.231	0	50	ABAA	
COC[C@H](N)[C@]1(O)CCCOC1	958527948	JCSQEDWBOMXSSJ-YUMQZZPRSA-N	175.228	-0.498	0	50	ABAA	
N[C@@H]1C[C@@H](Cn2cccn2)C[C@H]1O	1775956043	KUMULZXUKWXJTP-IWSPIJDZSA-N	181.239	-0.019	0	50	ABAA	
Nc1ccc(S(N)(=O)=O)cc1N	3885326	QULXUUQWVHVHSM-UHFFFAOYSA-N	187.224	-0.502	0	50	ABAA	in-vitro
CCNC(=O)CN	4205454	QCQZFSUBYDWVBG-UHFFFAOYSA-N	102.137	-0.919	0	50	ABAA	in-vitro
CCOC(=O)[C@H](N)C(C)=O	12506853	ILZPCWYLRFUNFZ-RXMQYKEDSA-N	145.158	-0.534	0	50	ABAA	in-vitro
CCCCOC[C@@H](O)CNCCN	22859531	MOLASALLZSDMCN-VIFPVBQESA-N	190.287	-0.288	0	50	ABAA	
COC(=O)[C@@H]1CC(=O)CCN1	39057953	RUTRXSXNELSCPP-LURJTMIESA-N	157.169	-0.520	0	50	ABAA	in-vitro
COc1cnc(OC)n2nc(N)nc12	82237868	DBJPBHJHAPAUQU-UHFFFAOYSA-N	195.182	-0.276	0	50	ABAA	
CC1(C)CNC(=O)CN1	82411216	PXOYURQBVLPPOI-UHFFFAOYSA-N	128.175	-0.516	0	50	ABAA	
Cn1cnc(C(=O)O)cc1=O	224363104	ONYSYALUMOGBKJ-UHFFFAOYSA-N	154.125	-0.522	0	50	ABAA	
C[C@@H]1CNC2(CC2)C(=O)N1	1857779949	HDMJGTOAFHCJSN-RXMQYKEDSA-N	140.186	-0.373	0	50	ABAA	
O=C(O)[C@H]1CS(=O)(=O)CC12CC2	1857780869	WVBXOSRUDBSHMK-RXMQYKEDSA-N	190.220	-0.104	0	50	ABAA	
CCC[C@H](O)[C@@H](O)CO	388723	XYXCXCJKZRDVPU-WDSKDSINSA-N	134.175	-0.499	0	50	ABAA	
NC(=O)c1nc(Cl)c(N)nc1N	2167010	UYTQEWLAYXCJEC-UHFFFAOYSA-N	187.590	-0.607	0	50	ABAA	
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	2508150	GXEKYRXVRROBEV-GUCUJZIJSA-N	186.163	-0.051	0	50	ABAA	endogenous
CC(COC(N)=O)COC(N)=O	3612962	BJEMWSMDPJQCBQ-UHFFFAOYSA-N	176.172	-0.187	0	50	ABAA	
CNC(N)=S	4716359	KQJQICVXLJTWQD-UHFFFAOYSA-N	90.151	-0.551	0	50	ABAA	in-vitro
O=C1C=CC(=O)N1	5133132	PEEHTFAAVSWFBL-UHFFFAOYSA-N	97.073	-0.801	0	50	ABAA	endogenous,in-vitro
C[C@@H](O)CNCc1cnc(N)nc1	46085435	ADGLVWKHERYJAW-ZCFIWIBFSA-N	182.227	-0.471	0	50	ABAA	
CCOC(=O)c1noc(N)n1	95762061	ZRDSRXFGWKCXDJ-UHFFFAOYSA-N	157.129	-0.172	0	50	ABAA	in-vitro
O=C1NC[C@H]2CCN[C@@H]12	118768106	OWUKCNLPZKSUSF-RFZPGFLSSA-N	126.159	-0.906	0	50	ABAA	
c1nnn2c1CO[C@H]1CNC[C@@H]12	118889231	NBIDLIZADHZXAD-BQBZGAKWSA-N	166.184	-0.679	0	50	ABAA	
O=[S@@](O)c1cnc[nH]1	139725009	PCOQDJGGEMYRLW-UHFFFAOYSA-N	132.144	-0.010	0	50	ABAA	
O=C(O)CC[C@H]1CNC(=O)N1	238647205	WGSARLXMHGAQDT-BYPYZUCNSA-N	158.157	-0.467	0	50	ABAA	
NCCC[C@H](N)C(=O)O	1532530	AHLPHDHHMVZTML-BYPYZUCNSA-N	132.163	-0.863	0	50	ABAA	endogenous,world
CC(C)(CO)C(=O)C(=O)O	1532800	PKVVTUWHANFMQC-UHFFFAOYSA-N	146.142	-0.341	0	50	ABAA	in-vivo,metabolite
C[C@H]1C(=O)COC1=O	2173520	AWGPWASAORSKKR-VKHMYHEASA-N	114.100	-0.252	0	50	ABAA	
CN1C[C@@H](C(=O)O)CCC1=O	12396576	FMLCUICPLLRLEU-YFKPBYRVSA-N	157.169	-0.061	0	50	ABAA	in-vitro
C[C@@H](N)C(=O)N1CCCC1	19426088	IVBVTDXOGUNDHC-ZCFIWIBFSA-N	142.202	-0.044	0	50	ABAA	in-vitro
CNS(=O)(=O)[C@H]1CCCNC1	19519536	WMJGNZXJIBOOIF-LURJTMIESA-N	178.257	-0.712	0	50	ABAA	
Cn1cc(C(=O)O)nn1	20446453	SBUXBHALPHVDFT-UHFFFAOYSA-N	127.103	-0.487	0	50	ABAA	
N[C@@H]1CON=C1O	34676245	DYDCUQKUCUHJBH-UWTATZPHSA-N	102.093	-0.785	0	50	ABAA	fda,metabolite
O=C1C[C@H]2CC[C@@H](CN1)N2	38343328	OJDDWFBNQVXOPZ-RITPCOANSA-N	140.186	-0.373	0	50	ABAA	in-vitro
CN(C)[C@H]1CN[C@H](CO)C1	54956943	PPAXXKQAIOMNBD-NKWVEPMBSA-N	144.218	-0.729	0	50	ABAA	
COC(=O)[C@@H]1C[C@@H](O)CCN1	59696492	XYDFSCGFCFYWNY-WDSKDSINSA-N	159.185	-0.728	0	50	ABAA	in-vitro
N[C@H](CCc1cn[nH]c1)C(=O)O	148049946	RKOFPYXMTLRKKH-ZCFIWIBFSA-N	169.184	-0.246	0	50	ABAA	
CN1CC[C@@H]2CN[C@H]2C1	221783951	FKLSALOSNKEZRE-RQJHMYQMSA-N	126.203	-0.090	0	50	ABAA	
Bc1ccc(OC)cc1	261507245	GUWCCSZKDJGBDW-UHFFFAOYSA-N	119.960	-0.046	0	50	ABAA	
O=C1[C@H]2CCCN2C(=O)[C@H]2CCCN12	161238	BKASXWPLSXFART-HTQZYQBOSA-N	194.234	-0.018	0	50	ABAA	biogenic,in-vitro
CCNC(=O)C(C)(C)N	40912422	IQWONILGYUSUBD-UHFFFAOYSA-N	130.191	-0.140	0	50	ABAA	in-vitro
CN1C(=O)CCC[C@H]1CN	84426328	UZROTGQLNCFZQP-LURJTMIESA-N	142.202	-0.044	0	50	ABAA	in-vitro
C=CC(=O)N1CC[C@](C)(C(N)=O)C1	235743497	UXDQKXNUCNSQQD-VIFPVBQESA-N	182.223	-0.104	0	50	ABAA	
CC[C@H]1CN(C2=NCCN2C)C[C@@H]1O	1776004071	MRLIJGXHNDBBMI-IUCAKERBSA-N	197.282	-0.010	0	50	ABAA	
OCn1cncn1	1504277	WCRAKJMHCWUABB-UHFFFAOYSA-N	99.093	-0.772	0	50	ABAA	
O[C@H]1C=CC[C@H]1O	32226584	VQWAZBMRMSMLPG-CRCLSJGQSA-N	100.117	-0.332	0	50	ABAA	
CCOC(=O)[C@H](N)CC(C)=O	168985488	IGWSNQJUXWKSJU-ZCFIWIBFSA-N	159.185	-0.144	0	50	ABAA	in-vitro
CN(C)CC[C@@H](O)C(=O)O	234298771	WZSWNUKXENRHRR-RXMQYKEDSA-N	147.174	-0.616	0	50	ABAA	
O=S1(=O)N[C@@H]2[C@@H](O)[C@@H]3C[C@H]1[C@@H]2C3	334163874	RTOLTDXLIOHDMG-RRNSMKEASA-N	189.236	-0.943	0	50	ABAA	
NC(=O)[C@@H]1C[C@@H]2C[C@H](N)[C@@H]2C1	685950697	WCGBIUIMRVFXAR-GBNDHIKLSA-N	154.213	-0.155	0	50	ABAA	
COCCO[C@@H]1COC[C@@H]1O	725255443	SGFCPMJZVXXUAJ-NKWVEPMBSA-N	162.185	-0.591	0	50	ABAA	
NC(=O)/C=C/C(=O)O	901052	FSQQTNAZHBEJLS-OWOJBTEDSA-N	115.088	-0.888	0	50	ABAA	endogenous,in-vitro
NCCCN1CCS(=O)(=O)CC1	2513802	FSRMWCVZAUEPEQ-UHFFFAOYSA-N	192.284	-0.934	0	50	ABAA	in-vitro
NC(=O)c1cc(N)cc(C(N)=O)c1	3165698	UXPIWHPHEGRYLB-UHFFFAOYSA-N	179.179	-0.533	0	50	ABAA	in-vitro
CCN(CC)C(=O)C(=O)O	6757672	DCGDRZCGQSDERQ-UHFFFAOYSA-N	145.158	-0.061	0	50	ABAA	
Nc1c2nc[nH]c2nc[n+]1[O-]	12428237	TXTRWVWGYHUIAI-UHFFFAOYSA-N	151.129	-0.827	0	50	ABAA	biogenic
O=C1N[C@H]2CC[C@H]1[C@H]1CC[C@H]2C(=O)N1	101369439	YSLABKLQZRWXER-KVFPUHGPSA-N	194.234	-0.210	0	50	ABAA	
N[C@@H]1COCC1(F)F	257816547	BWAAJNMTVCAXNL-GSVOUGTGSA-N	123.102	-0.021	0	50	ABAA	
C[C@]1(CO)CCC(=O)NC1	299805519	RZXLROKODJZSHO-ZETCQYMHSA-N	143.186	-0.105	0	50	ABAA	
CC(C)NCCO	1587830	RILLZYSZSDGYGV-UHFFFAOYSA-N	103.165	-0.023	0	50	ABAA	in-vitro
OCC1=CCN2CC[C@@H](O)[C@@H]12	1996064	HJSJELVDQOXCHO-HTQZYQBOSA-N	155.197	-0.646	0	50	ABAA	biogenic,in-vitro
CCCS(N)(=O)=O	6891138	DROIHSMGGKKIJT-UHFFFAOYSA-N	123.177	-0.315	0	50	ABAA	in-vitro
NNCC1CC1	19803177	FBFGFCAGFFHMPG-UHFFFAOYSA-N	86.138	-0.140	0	50	ABAA	in-vitro
NC[C@H]1CCN1	38540400	MRYNEEIGLSDRKH-SCSAIBSYSA-N	86.138	-0.693	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CNC[C@@H](O)C1	42684528	IRFBFQHDDSNPRY-RQJHMYQMSA-N	173.212	-0.480	0	50	ABAA	in-vitro
CC(=O)N[C@@H](CCCN)C(=O)O	1532657	JRLGPAXAGHMNOL-LURJTMIESA-N	174.200	-0.685	0	50	ABAA	endogenous,in-man
Cn1cc(F)c(=O)n(C)c1=O	2472821	DDEWVRFHURYTHA-UHFFFAOYSA-N	158.132	-0.777	0	50	ABAA	
C[C@@H](N)CN	38232975	AOHJOMMDDJHIJH-GSVOUGTGSA-N	74.127	-0.708	0	50	ABAA	endogenous,in-man
Cc1cc(N)nc(CO)n1	62701775	OJZIUFUOBWPRAX-UHFFFAOYSA-N	139.158	-0.140	0	50	ABAA	in-vitro
Cn1c(CO)nnc1[C@@H]1CCCNC1	72362048	UWCBIITVPHFKRE-SSDOTTSWSA-N	196.254	-0.226	0	50	ABAA	
CC1(C)CNCCN1CC(N)=O	83824209	INRWAZWMECXWBF-UHFFFAOYSA-N	171.244	-0.845	0	50	ABAA	in-vitro
C[C@@H](O)[C@](C)(O)CO	114428459	JUKWFOVSARANHP-RFZPGFLSSA-N	120.148	-0.890	0	50	ABAA	
CO[C@@]1(C(=O)O)CCNC1	146963194	HBJJGJFQUKZIPN-LURJTMIESA-N	145.158	-0.551	0	50	ABAA	
CC1(C)CNC[C@@H](C(=O)O)O1	150250877	AJPGXXKKVMQWEH-YFKPBYRVSA-N	159.185	-0.162	0	50	ABAA	
O=C(O)[C@@H]1[C@H]2CNC(=O)[C@H]21	259505376	YZUCXDUSLOANPL-PZGQECOJSA-N	141.126	-0.937	0	50	ABAA	
COC(=O)c1c[nH]c(=O)c2ccnn12	1857783438	OVOAVBLPJBPTPF-UHFFFAOYSA-N	193.162	-0.191	0	50	ABAA	
NC(=O)CC(N)=S	2446071	RZZJZGZPXBMZGL-UHFFFAOYSA-N	118.161	-0.852	0	50	ABAA	in-vitro
C[C@H](O)C(=O)O	4658560	JVTAAEKCZFNVCJ-REOHCLBHSA-N	90.078	-0.548	0	50	ABAA	endogenous,fda
NN[C@@H]1CCCC[C@H]1O	19737431	ARQGIKLKSPYVME-PHDIDXHHSA-N	130.191	-0.247	0	50	ABAA	
N[C@]1(C(=O)O)CC1(F)F	39083022	GUHVJYNNYXSCSR-VKHMYHEASA-N	137.085	-0.193	0	50	ABAA	
O=C1CC[C@@H]1CO	39250872	SWWZYFVOUUTMPJ-SCSAIBSYSA-N	100.117	-0.042	0	50	ABAA	
CN1CCn2nc(N)cc2C1=O	91692439	RPHQOQYZJLMPDS-UHFFFAOYSA-N	166.184	-0.449	0	50	ABAA	in-vitro
CN1C(=O)CC[C@@H]1CO	95629955	OHTBSHGXEXCIOI-RXMQYKEDSA-N	129.159	-0.401	0	50	ABAA	in-vitro
CS(=O)(=O)c1ccc(CN)cn1	115333415	KMONYXIECSWHNO-UHFFFAOYSA-N	186.236	-0.056	0	50	ABAA	
N=C(N)NCCSC(=N)N	13831220	GSYGTVNTZHFQQH-UHFFFAOYSA-N	161.234	-0.904	0	50	ABAA	in-vitro
CN1CCNCC1	19230108	PVOAHINGSUIXLS-UHFFFAOYSA-N	100.165	-0.479	0	50	ABAA	in-vitro
C[C@]1(CO)CCC(=O)N1	169415131	ZNAPPCVBCHWFFH-ZCFIWIBFSA-N	129.159	-0.353	0	50	ABAA	
O=NN(O)S(=O)(=O)O	256272969	PQKDPWQKVLVHRD-UHFFFAOYSA-N	142.092	-0.838	0	50	ABAA	in-vitro
C=CC(=O)N1CC(n2ccnn2)C1	863970166	BWAGRIFLFWIHLX-UHFFFAOYSA-N	178.195	-0.153	0	50	ABAA	
NC[C@H]1C[C@@H](CC(N)=O)CO1	1772717357	VVVWRPPGCFDFNY-NTSWFWBYSA-N	158.201	-0.774	0	50	ABAA	
O=C(O)CCn1cncn1	128315	KIJGYTNIFKJHJQ-UHFFFAOYSA-N	141.130	-0.247	0	50	ABAA	in-vitro
Cn1c(=O)c2[nH]ccc2n(C)c1=O	342261	XLSXPKZIKMPZHK-UHFFFAOYSA-N	179.179	-0.435	0	50	ABAA	
CC(=O)N[C@@H]1CCNC1	2522720	HDCCJUCOIKLZNM-ZCFIWIBFSA-N	128.175	-0.516	0	50	ABAA	in-vitro
O=C1N[C@H]2CCC[C@@H]1CNC2	20286452	BWZHYLDHEREEEC-RQJHMYQMSA-N	154.213	-0.126	0	50	ABAA	
O=C1COC1	30678251	ROADCYAOHVSOLQ-UHFFFAOYSA-N	72.063	-0.414	0	50	ABAA	in-vitro
Cn1ncc(N)c1N	34079614	XOAXOKSJNVLLHZ-UHFFFAOYSA-N	112.136	-0.416	0	50	ABAA	in-vitro
NCc1cnc(N)nc1	35322958	HMWDLVRYRPUQOL-UHFFFAOYSA-N	124.147	-0.483	0	50	ABAA	in-vitro
CN1CCO[C@]2(CCNC2)C1	82406237	WBBPYKLNPOWPBD-QMMMGPOBSA-N	156.229	-0.320	0	50	ABAA	in-vitro
O[C@@H]1C=CN=CN1	86003029	KEOROQRFISMXCH-SCSAIBSYSA-N	98.105	-0.550	0	50	ABAA	
O=C1O[C@H]2CCNC[C@@H]2O1	1535643793	NTOJWHDZDGQWAD-WHFBIAKZSA-N	143.142	-0.116	0	50	ABAA	
CC1(C)[C@H](O)C[C@@]1(N)C(=O)O	1857780058	FFLRWPARLVUGPT-CLZZGJSISA-N	159.185	-0.441	0	50	ABAA	
N[C@H](CCCCNC=O)C(=O)O	1576259	KLPJXDPPMSJWKI-ZCFIWIBFSA-N	174.200	-0.685	0	50	ABAA	endogenous,in-vitro
O=C(O)C1CNC1	2556948	GFZWHAAOIVMHOI-UHFFFAOYSA-N	101.105	-0.710	0	50	ABAA	in-vitro
CC(C)S(N)(=O)=O	15022148	SJMCLWCCNYAWRQ-UHFFFAOYSA-N	123.177	-0.317	0	50	ABAA	in-vitro
O=C(O)CC1CNC1	36419596	SCBDSTCOJNNUCN-UHFFFAOYSA-N	115.132	-0.320	0	50	ABAA	in-vitro
NCc1nccnc1N	54378165	BNTKVWYAIIGBDI-UHFFFAOYSA-N	124.147	-0.483	0	50	ABAA	
OC[C@@]1(O)CCCNCC1	67425240	MKPXURNJQSOPIP-SSDOTTSWSA-N	145.202	-0.517	0	50	ABAA	in-vitro
CS(=O)(=O)C1CC(CN)C1	259848472	WDNUTQOTUAJFNU-UHFFFAOYSA-N	163.242	-0.232	0	50	ABAA	
NCCCNC(=O)CCC(=O)O	37796915	DKFYJCHDXHBQEN-UHFFFAOYSA-N	174.200	-0.684	0	50	ABAA	
CC(=O)OC1CNC1	42768251	FKSYYQMXMYAMOE-UHFFFAOYSA-N	115.132	-0.479	0	50	ABAA	
C[C@@H]1C(=O)[C@H]2[C@@H]1CS2(=O)=O	105292864	AGZXGNXULFWXDK-MRKVFDINSA-N	160.194	-0.382	0	50	ABAA	
O=C(O)CC(=O)CO	138855006	JEZCMVCLPKSUOT-UHFFFAOYSA-N	118.088	-0.978	0	50	ABAA	
CC(=O)N1CCn2ncnc2C1	147872956	DMBVTVFWDMDLLB-UHFFFAOYSA-N	166.184	-0.360	0	50	ABAA	
OCCn1ncc2c1CNC2	238691582	VSYKWFMFOJLPKR-UHFFFAOYSA-N	153.185	-0.521	0	50	ABAA	
O=C1C[C@H]([C@@H]2CCC2=O)N1	675050218	LIWYFVJONSIWCT-CRCLSJGQSA-N	139.154	-0.146	0	50	ABAA	
CO[C@H]1C[C@](N)(C(=O)O)C1	953039113	CGIAXGVVNPJGHH-SJEUGXSHSA-N	145.158	-0.423	0	50	ABAA	
N[C@@]1(C(=O)O)C[C@@H](O)C12CCC2	1857529583	FPRKZYXRXCWICT-SVGQVSJJSA-N	171.196	-0.297	0	50	ABAA	
O=C(O)C1(n2cccn2)CNC1	1875367047	QPDOFRFFCNREFH-UHFFFAOYSA-N	167.168	-0.734	0	50	ABAA	
CCOC(=O)C[C@H](O)CCN	2512958	URARCLSKGKDNGI-ZCFIWIBFSA-N	161.201	-0.351	0	50	ABAA	in-vitro
O[C@H]1Cc2nccn2C1	118599397	OLXNUSXUUWAEGE-YFKPBYRVSA-N	124.143	-0.200	0	50	ABAA	in-vitro
COC[C@@H](N)[C@@]1(O)CCCOC1	958527945	JCSQEDWBOMXSSJ-HTQZYQBOSA-N	175.228	-0.498	0	50	ABAA	
CN(C)S(=O)(=O)CC(=O)C1CC1	1535642533	MUSNWRJSXPCNNA-UHFFFAOYSA-N	191.252	-0.143	0	50	ABAA	
COc1cn[nH]c(=O)c1	337136	NRILSJUKEHQBLU-UHFFFAOYSA-N	126.115	-0.222	0	50	ABAA	
CN1CCCC[C@@H]1[C@H](O)CO	1688588	BFMXKSBEWOXLSK-HTQZYQBOSA-N	159.229	-0.176	0	50	ABAA	
COCc1ncn[nH]1	42384173	YWXPPKJKSSLZOD-UHFFFAOYSA-N	113.120	-0.049	0	50	ABAA	in-vitro
COC[C@H](N)[C@]1(O)CCSC1	958528524	PTHRLMNPSHVOMY-BQBZGAKWSA-N	177.269	-0.172	0	50	ABAA	
CC(=O)NCCCC[C@@H](N)C(=O)O	1680036	DTERQYGMUDWYAZ-SSDOTTSWSA-N	188.227	-0.295	0	50	ABAA	endogenous,in-vitro
COCCN1CC[C@@H](CO)C1	1700378	ZVBJMUVVMBASLP-MRVPVSSYSA-N	159.229	-0.053	0	50	ABAA	in-vitro
COCCOCCCN	2560533	PWGVOCGNHYMDLS-UHFFFAOYSA-N	133.191	-0.002	0	50	ABAA	in-vitro
O=Cc1c(O)nc[nH]c1=O	18203967	LJMXTWXGOCCHQO-UHFFFAOYSA-N	140.098	-0.712	0	50	ABAA	in-vitro
O=c1cnn(-c2ccccc2)c(=O)[nH]1	26025035	XGPCOQNUQVZURR-UHFFFAOYSA-N	189.174	-0.079	0	50	ABAA	in-vitro
Cc1ccc2nnnn2n1	65337559	QLEQWMSXFPJNDM-UHFFFAOYSA-N	135.130	-0.172	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CC(O)=NN1C	117512121	JHJYYVYSIFTLBF-BYPYZUCNSA-N	158.157	-0.265	0	50	ABAA	
CN1CC[C@@H](F)[C@@H](N)C1	238305872	HLQIJIWWHUNNMY-RITPCOANSA-N	132.182	-0.013	0	50	ABAA	
CN(C)C[C@H](O)O[S@](=O)O	307297748	PZVJVTLPLWBGCW-SCSAIBSYSA-N	169.202	-0.980	0	50	ABAA	
Oc1cc2c(nn1)CNC2	18531306	SUAOGLIXPMUXOT-UHFFFAOYSA-N	137.142	-0.215	0	50	ABAA	in-vitro
CC[C@H]1OC(=O)N(CCN)C1=O	39320090	HSHCZGDCMGBLOY-RXMQYKEDSA-N	172.184	-0.298	0	50	ABAA	
C[C@@]1(CO)CCNC[C@@H]1O	84310879	XUPQTHWFYBYDBA-BQBZGAKWSA-N	145.202	-0.661	0	50	ABAA	
N#CN1CCC[C@@H](O)C1	168175706	ZNXAUHIENHJION-ZCFIWIBFSA-N	126.159	-0.076	0	50	ABAA	
CC(=O)N1CCSC[C@H]1C(N)=O	307309814	BEGUICQKCOGDEI-LURJTMIESA-N	188.252	-0.564	0	50	ABAA	
OC[C@@H]1NCCOC12CCC2	1857783541	XFGUJHICQKCPMC-ZETCQYMHSA-N	157.213	-0.110	0	50	ABAA	
CCOC(=O)CCC(N)=O	2513007	AJZOXCVIKHPZEU-UHFFFAOYSA-N	145.158	-0.185	0	50	ABAA	in-vitro
NC[C@@H]1CCS(=O)(=O)C1	3866008	YCTRDJGHVGMYAO-YFKPBYRVSA-N	149.215	-0.620	0	50	ABAA	in-vitro
CN1CC[C@H](CO)C1=O	39077718	DOKXBBFVQUNEMW-RXMQYKEDSA-N	129.159	-0.543	0	50	ABAA	in-vitro
CC(C)(O)[C@@H]1CNCCN1	95642935	XGAXJTWDJSHRBT-LURJTMIESA-N	144.218	-0.681	0	50	ABAA	in-vitro
O=C1C[C@H]2COC[C@H](C1)N2	100085074	NZOXKWYNXYBVGD-WDSKDSINSA-N	141.170	-0.294	0	50	ABAA	
CN(C)CC[C@H](O)C(=O)O	142469109	WZSWNUKXENRHRR-YFKPBYRVSA-N	147.174	-0.616	0	50	ABAA	
CN1C(=O)C=CC1=O	1688138	SEEYREPSKCQBBF-UHFFFAOYSA-N	111.100	-0.459	0	50	ABAA	in-vitro
OCC1(CO)CCNCC1	42383869	FMSBYPRMFTZLFH-UHFFFAOYSA-N	145.202	-0.659	0	50	ABAA	in-vitro
CCOCCNCCN	50523280	MHQBNQSLQDYOBK-UHFFFAOYSA-N	132.207	-0.429	0	50	ABAA	
COC1(C(=O)O)CNC1	95743466	SYOIGABPTOWTOE-UHFFFAOYSA-N	131.131	-0.941	0	50	ABAA	in-vitro
CS(=O)(=O)c1cc[nH]c(=O)c1	104679801	CTTYRBMJCDBHPE-UHFFFAOYSA-N	173.193	-0.222	0	50	ABAA	
CC(=O)C[C@H](C)NS(N)(=O)=O	717012670	VDVPPUFYUWIODA-BYPYZUCNSA-N	180.229	-0.853	0	50	ABAA	
N[C@@H](C1CC1)[C@]1(O)CCOC1	958528872	XGMUOPBSULUKNA-YUMQZZPRSA-N	157.213	-0.125	0	50	ABAA	
O[C@H]1C[C@H](O)C12CCCNC2	1857778222	PMZUNTLQNWWDHQ-BQBZGAKWSA-N	157.213	-0.518	0	50	ABAA	
NCc1[nH]ccc(=O)c1O	1857783739	ZHOAIEBBTKTXHQ-UHFFFAOYSA-N	140.142	-0.461	0	50	ABAA	
CCCn1c(=O)[nH]c(=O)c2[nH]cnc21	403567	SIQPXVQCUCHWDI-UHFFFAOYSA-N	194.194	-0.177	0	50	ABAA	world
NCCCn1ccnn1	2513903	MRAPXKXFUVKPFR-UHFFFAOYSA-N	126.163	-0.373	0	50	ABAA	in-vitro
COC(=O)CCc1nnc(O)nc1O	8772839	FXKHJOGEEDBBKM-UHFFFAOYSA-N	199.166	-0.612	0	50	ABAA	
CC(=O)N1CCC[C@H](N)C1	19093135	IXINAEREEWKDJW-ZETCQYMHSA-N	142.202	-0.044	0	50	ABAA	in-vitro
O[C@]1(CN2CCCC2)CCNC1	147395962	UWLDLJLDBFRFMO-SECBINFHSA-N	170.256	-0.193	0	50	ABAA	
O=C(O)[C@H]1CCc2nnnn2CC1	306815819	BARXHIOTWFVOAL-YFKPBYRVSA-N	182.183	-0.290	0	50	ABAA	
COC(=O)[C@]12COC3(CNC3)[C@H]1C2	1535644744	NPKXHDCRFQIRLF-POYBYMJQSA-N	183.207	-0.462	0	50	ABAA	
O=C(O)C1(C(=O)O)CCOCC1	1555500	LAHAPBJSVSVFGR-UHFFFAOYSA-N	174.152	-0.048	0	50	ABAA	
O=c1[nH]cc[nH]1	1703063	AICIYIDUYNFPRY-UHFFFAOYSA-N	84.078	-0.297	0	50	ABAA	in-vitro
Nc1cc(=O)[nH]c(=O)n1C1CC1	4218892	XXNAZVMHAGMLRX-UHFFFAOYSA-N	167.168	-0.546	0	50	ABAA	in-vitro
COC(=O)/C=C/C(=O)O	4416885	NKHAVTQWNUWKEO-NSCUHMNNSA-N	130.099	-0.200	0	50	ABAA	in-vitro
O=C(O)[C@@H]1Cc2nc[nH]c2CN1	6090913	YCFJXOFFQLPCHD-YFKPBYRVSA-N	167.168	-0.491	0	50	ABAA	endogenous,in-man
O=S1CCNCC1	14984270	YHIIJNLSGULWAA-UHFFFAOYSA-N	119.189	-0.662	0	50	ABAA	in-vitro
OC1CN(C2CCNCC2)C1	64034350	MHCWBHMMWDDZFI-UHFFFAOYSA-N	156.229	-0.585	0	50	ABAA	
CNC(=O)c1cncc(NC)n1	227556257	ZXYFQICCDNFVRH-UHFFFAOYSA-N	166.184	-0.122	0	50	ABAA	
COc1cnnnc1	328579013	HVBZCUMRMKODNE-UHFFFAOYSA-N	111.104	-0.120	0	50	ABAA	
CCNCCO	2041069	MIJDSYMOBYNHOT-UHFFFAOYSA-N	89.138	-0.412	0	50	ABAA	in-vitro
O=C([C@H]1CCCNC1)N1CCOCC1	4312779	GPAQRKAOFPLUCJ-VIFPVBQESA-N	198.266	-0.155	0	50	ABAA	in-vitro
Nc1cc(O)nc2ncnn12	17014665	JIXZXRNBZVMIQJ-UHFFFAOYSA-N	151.129	-0.588	0	50	ABAA	in-vitro
COCCOCCOCCN	33606479	OKUWOEKJQRUMBW-UHFFFAOYSA-N	163.217	-0.375	0	50	ABAA	in-vitro
OC[C@@H]1CC[C@@H](CO)N1	34277875	ITNFYTQOVXXQNN-WDSKDSINSA-N	131.175	-0.908	0	50	ABAA	in-vitro
COC(=O)CS(=O)(=O)C(C)C	37684805	ZKWMTNKWNHSIHO-UHFFFAOYSA-N	180.225	-0.017	0	50	ABAA	in-vitro
CNC[C@H]1CNCCO1	57341661	HMIOFHWVBNNKPR-LURJTMIESA-N	130.191	-0.806	0	50	ABAA	in-vitro
C=CC(=O)N(C)CCC(N)=O	167982709	ONFCCRSAXKEEOQ-UHFFFAOYSA-N	156.185	-0.494	0	50	ABAA	
NC(=O)c1ccc(CC(=O)O)cn1	583651394	KYMSKWIIDCFTAL-UHFFFAOYSA-N	180.163	-0.192	0	50	ABAA	
COc1c[nH]c(=O)[nH]c1=O	336570	KELXHQACBIUYSE-UHFFFAOYSA-N	142.114	-0.928	0	50	ABAA	in-vitro
COC(=O)[C@H]1COC(=O)N1	1645981	PZIWTVKXOORXAZ-GSVOUGTGSA-N	145.114	-0.732	0	50	ABAA	in-vitro
N[C@@H](CO)[C@H]1CCOC1	2527700	BYHDMZFKZJRAOH-WDSKDSINSA-N	131.175	-0.658	0	50	ABAA	in-vitro
CCn1ncc(N)c1C(N)=O	2558392	OBDNICZWXYAZHA-UHFFFAOYSA-N	154.173	-0.416	0	50	ABAA	in-vitro
C[C@@H]1NCCNC1=O	4829567	BSPUWRUTIOUGMZ-BYPYZUCNSA-N	114.148	-0.906	0	50	ABAA	in-vitro
O=CN[C@H]1CCCC[C@H]1NC=O	32151787	DMSKHMRVHGNWMA-OCAPTIKFSA-N	170.212	-0.210	0	50	ABAA	
Cc1nc2ncc(C(=O)O)c(N)n2n1	49474298	VQVVMPKPOVCDJL-UHFFFAOYSA-N	193.166	-0.287	0	50	ABAA	in-vitro
C[C@H]1CNC[C@H](C(=O)O)O1	219184211	PTEJYZZFUJQPJK-CRCLSJGQSA-N	145.158	-0.552	0	50	ABAA	
COC(=O)C1(N2CCNCC2)CC1	227559627	QEPNBPBUDBBKEH-UHFFFAOYSA-N	184.239	-0.403	0	50	ABAA	
C=CC(=O)N[C@H]1CC(=O)N(C)C1	306214000	MMFBXOULEKXMRS-LURJTMIESA-N	168.196	-0.481	0	50	ABAA	
C=CC(=O)NC[C@@H]1CCN(C)C1=O	1875367357	KZLOVCYRTXYQFA-ZETCQYMHSA-N	182.223	-0.233	0	50	ABAA	
c1cnc(N2CCNCC2)nc1	66064	MRBFGEHILMYPTF-UHFFFAOYSA-N	164.212	-0.114	0	50	ABAA	world
OC1[C@H](O)CCC[C@H]1O	1705981	IZSANPWSFUSNMY-RFZPGFLSSA-N	132.159	-0.747	0	50	ABAA	in-vitro
O=c1nc2c(c[nH]1)CNCC2	20442195	LEOMOJQUQJVEEO-UHFFFAOYSA-N	151.169	-0.584	0	50	ABAA	
CN1CCN(C)C2(CCNCC2)C1	39114407	FJABDCUMZINBPL-UHFFFAOYSA-N	183.299	-0.014	0	50	ABAA	
CCC(=O)N1CC[C@@H](O)C1	61704229	DKPZUBJRAYHHQC-ZCFIWIBFSA-N	143.186	-0.010	0	50	ABAA	in-vitro
CN(C)C[C@]1(O)CCCNC1	67425195	PFNNMDIHGDEFDN-QMMMGPOBSA-N	158.245	-0.338	0	50	ABAA	in-vitro
OC[C@@H]1CNC[C@H](F)C1	79036439	GDKQYYMTEINYRT-NTSWFWBYSA-N	133.166	-0.074	0	50	ABAA	in-vitro
N[C@H]1C[C@H](C(=O)O)C1	100017139	YRGRLZXBOJQQDP-ZXZARUISSA-N	115.132	-0.192	0	50	ABAA	
O=S1(=O)N[C@@H]2[C@H](O)[C@H]3C[C@H]2[C@H]1C3	334163873	RTOLTDXLIOHDMG-NEVCITSRSA-N	189.236	-0.943	0	50	ABAA	
N[C@H](C1CC1)C1(O)COC1	958528438	OVRVPJDKUQAXMK-ZCFIWIBFSA-N	143.186	-0.515	0	50	ABAA	
Nc1ccc(N)nn1	2551261	DGGSOPZZJKIXQG-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
OC[C@@H](O)C(F)(F)F	2578071	QMASYWGIMXQPEJ-UWTATZPHSA-N	130.065	-0.098	0	50	ABAA	in-vitro
CNC(=O)/C=C\C(=O)O	100009998	DFQUBYCHLQAFOW-IHWYPQMZSA-N	129.115	-0.627	0	50	ABAA	in-vitro
COC(=O)c1cc2[nH]c(=O)ccn2n1	143865278	BWHRLCYUUSZJPV-UHFFFAOYSA-N	193.162	-0.191	0	50	ABAA	
CCN(CCO)CCO	388074	AKNUHUCEWALCOI-UHFFFAOYSA-N	133.191	-0.707	0	50	ABAA	in-vitro
CC(CO)(CO)NC(=O)C(C)(C)C	408622	XFKBLJHKZWCBJQ-UHFFFAOYSA-N	189.255	-0.108	0	50	ABAA	
C[C@](N)(Cc1c[nH]cn1)C(=O)O	4899498	HRRYYCWYCMJNGA-ZETCQYMHSA-N	169.184	-0.246	0	50	ABAA	in-vitro
Cn1c(=O)cc[nH]c1=O	8765763	VPLZGVOSFFCKFC-UHFFFAOYSA-N	126.115	-0.926	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC[C@H](N)C1	19874266	POTVOTFGDLUIQC-LURJTMIESA-N	178.257	-0.631	0	50	ABAA	in-vitro
Cc1nc(CN2CCNCC2)no1	23477997	DROXTTBMSQRZQH-UHFFFAOYSA-N	182.227	-0.217	0	50	ABAA	in-vitro
NCCCN1CCC[C@@H]1CO	57394901	DKZYZXCBFQTPCF-MRVPVSSYSA-N	158.245	-0.208	0	50	ABAA	in-vitro
OC[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CO	104311348	PTJQDBOAZMCIMB-ULAWRXDQSA-N	158.197	-0.235	0	50	ABAA	
CC[C@@H]1C(=O)Nc2ncnn2C1=O	129028838	PDFGPFDXAVVNIO-SCSAIBSYSA-N	180.167	-0.103	0	50	ABAA	
COC(=O)CC[C@H]1CNCCO1	145505325	RYXRCGIYXJMBJQ-ZETCQYMHSA-N	173.212	-0.072	0	50	ABAA	
NC(=O)C12CCC(CC1)N2	669371630	LBHZGHUNVOVHCV-UHFFFAOYSA-N	140.186	-0.244	0	50	ABAA	
CN(C)CC12CNCC1CNC2	1800414883	XFLSCJXEWXFLNR-UHFFFAOYSA-N	169.272	-0.643	0	50	ABAA	
N[C@@H](C(=O)O)C1CCOCC1	4202594	XLZJPHKIECMDPG-ZCFIWIBFSA-N	159.185	-0.175	0	50	ABAA	in-vitro
OCc1ccn[nH]1	4343992	UIEABCXJWANXFS-UHFFFAOYSA-N	98.105	-0.098	0	50	ABAA	in-vitro
NCCN1CC[C@H](O)C1	26895066	ZNLCTCNYKCENHP-LURJTMIESA-N	130.191	-0.988	0	50	ABAA	in-vitro
CC[C@H](N)C(=O)NC	33414669	ZHOQLXVRCKUUQZ-BYPYZUCNSA-N	116.164	-0.530	0	50	ABAA	in-vitro
CC1(C)CN[C@@H](C(=O)O)CO1	44138058	GNGXTWQIBWAVCJ-RXMQYKEDSA-N	159.185	-0.162	0	50	ABAA	in-vitro
C[C@@H]1CN[C@H](C)CN1	89221476	NSMWYRLQHIXVAP-PHDIDXHHSA-N	114.192	-0.044	0	50	ABAA	in-vitro
C[C@]1(O)CCC(=O)NC1	98086066	VMYNQMRSYAJTDO-LURJTMIESA-N	129.159	-0.353	0	50	ABAA	in-vitro
COC(=O)[C@H]1C[C@H](O)C1	100089533	BYKHAEUVLSBWSU-SYDPRGILSA-N	130.143	-0.070	0	50	ABAA	in-vitro
N[C@@H](CCc1cn[nH]c1)C(=O)O	148049749	RKOFPYXMTLRKKH-LURJTMIESA-N	169.184	-0.246	0	50	ABAA	
CNc1c(N(C)C)c(=O)c1=O	196716093	SSCOKCRLVJSVJO-UHFFFAOYSA-N	154.169	-0.610	0	50	ABAA	
NC(=O)CNC(=O)c1ccc(N)cc1	1724645	BGRPGBPAISLADC-UHFFFAOYSA-N	193.206	-0.516	0	50	ABAA	in-vitro
O=c1[nH]cnc2[nH]cnc12	18153302	FDGQSTZJBFJUBT-UHFFFAOYSA-N	136.114	-0.354	0	50	ABAA	endogenous,world
NCCOCC(=O)O	36533634	GNRLUBOJIGSVNT-UHFFFAOYSA-N	119.120	-0.954	0	50	ABAA	world
C[C@H]1CN(CCO)C[C@H](C)N1	70543218	IFDQXBVXNPTBNP-YUMQZZPRSA-N	158.245	-0.339	0	50	ABAA	
CON1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	100697650	KBKABFPEBVAROK-JWXFUTCRSA-N	195.174	-0.514	0	50	ABAA	
NC[C@@H](C(N)=O)C(F)(F)F	215235363	OXKKWMVWRRYETM-REOHCLBHSA-N	156.107	-0.391	0	50	ABAA	
CC(=O)N1CC[C@]2(O)CCNC[C@@H]2C1	253495641	MFCWCVADLJASLV-NXEZZACHSA-N	198.266	-0.421	0	50	ABAA	
O=C1CN[C@@H](C2CCNCC2)CN1	669378916	OOZZJEMKMOOJGJ-MRVPVSSYSA-N	183.255	-0.926	0	50	ABAA	
C=CC(=O)N1CC(=O)N(C)C1	952884780	OQGVLPRPBIVQMQ-UHFFFAOYSA-N	154.169	-0.570	0	50	ABAA	
O=C(O)C1(n2nccn2)CC1	1772770228	HOCPLCUGWRFUKT-UHFFFAOYSA-N	153.141	-0.148	0	50	ABAA	
COc1ccn(C)c(=O)n1	399530	OKKDJPCAKBHZBZ-UHFFFAOYSA-N	140.142	-0.211	0	50	ABAA	
COC(=O)NC(N)=O	900515	ICYIIEFSHYSYRV-UHFFFAOYSA-N	118.092	-0.579	0	50	ABAA	in-vitro
Cc1ccc(=O)n(CC(=O)O)n1	4384214	COOXMAGVIUSQDU-UHFFFAOYSA-N	168.152	-0.364	0	50	ABAA	in-vitro
CNS(=O)(=O)N1CCCC1	20255482	ZDYVCYULLHXCRP-UHFFFAOYSA-N	164.230	-0.454	0	50	ABAA	
CNC(=O)C1(N)CCOCC1	116410518	NLTKNSYKTHFFMK-UHFFFAOYSA-N	158.201	-0.760	0	50	ABAA	
CS(=O)(=O)N1CC[C@@H]1C(=O)O	211565683	HCJBRRQJOBSBBR-SCSAIBSYSA-N	179.197	-0.895	0	50	ABAA	
OB1OCc2cc3c(cc21)OCCO3	393605211	KJUWRQGZSJYDCD-UHFFFAOYSA-N	191.979	-0.325	0	50	ABAA	
CN1CCOC[C@@]12CNCCOC2	1536221854	KMUCEOXYHRVWBK-VIFPVBQESA-N	186.255	-0.693	0	50	ABAA	
Cn1cnc(CCN)c1	403051	FHQDWPCFSJMNCT-UHFFFAOYSA-N	125.175	-0.079	0	50	ABAA	endogenous,in-man
CC(C)C1C(=O)NC(=O)NC1=O	1471009	GFPIGNBQTXNNAG-UHFFFAOYSA-N	170.168	-0.375	0	50	ABAA	
CCN1CCNC(=O)[C@@H]1C	81947174	OLGAHMATLDVOFE-LURJTMIESA-N	142.202	-0.173	0	50	ABAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1CN2	107267333	XQDSUPZEXMHXIE-KVQBGUIXSA-N	113.160	-0.271	0	50	ABAA	in-vitro
C[C@@H]1COC(=O)[C@@H]1N	141373563	YLIQTTWMBBEIEB-QWWZWVQMSA-N	115.132	-0.493	0	50	ABAA	
O=[S@@]1CCC[S@](=O)C1	15122249	GAGUHQWNDGBDCG-OCAPTIKFSA-N	152.240	-0.155	0	50	ABAA	
CN1CCCC[C@@H]1[C@@H](O)CO	15442203	BFMXKSBEWOXLSK-SFYZADRCSA-N	159.229	-0.176	0	50	ABAA	
C[C@@H]1CCNC[C@H]1O	72231404	HJZMLEOVXMKSOU-PHDIDXHHSA-N	115.176	-0.023	0	50	ABAA	in-vitro
Cn1nncc1C1(O)CCNCC1	127872859	PLASTTPDVKVWPZ-UHFFFAOYSA-N	182.227	-0.614	0	50	ABAA	
CCO[C@@H]1COC[C@H]1N	199491390	DHKFYFFNUUVCHK-PHDIDXHHSA-N	131.175	-0.251	0	50	ABAA	
CCOC(=O)C(=O)NCOC	221798934	JXMDMVCXGGUCCT-UHFFFAOYSA-N	161.157	-0.730	0	50	ABAA	
CCNC(=O)NC[C@]1(N)CCOC1	688495556	RQJKDACCBJQEPW-MRVPVSSYSA-N	187.243	-0.577	0	50	ABAA	
CC[C@H](C)[C@H](NC(=O)CN)C(=O)O	1575508	KGVHCTWYMPWEGN-FSPLSTOPSA-N	188.227	-0.439	0	50	ABAA	endogenous,in-man
NC(=O)CCSCCC(N)=O	1608950	GNAYFTGREAJJLY-UHFFFAOYSA-N	176.241	-0.530	0	50	ABAA	
CC(=O)NC(N)=O	1641140	GKRZNOGGALENQJ-UHFFFAOYSA-N	102.093	-0.799	0	50	ABAA	
O=C(O)c1cc(-n2cnnn2)[nH]n1	6413848	QMCYTZWSWDTSML-UHFFFAOYSA-N	180.127	-0.916	0	50	ABAA	in-vitro
O=CC=O	8437750	LEQAOMBKQFMDFZ-UHFFFAOYSA-N	58.036	-0.616	0	50	ABAA	biogenic,in-vitro
CN[C@@H](C)C(=O)N(C)C	20308004	RIUXWVNHMYQLQY-YFKPBYRVSA-N	130.191	-0.318	0	50	ABAA	in-vitro
COC(=O)C1CC(N2CCNCC2)C1	215530758	GFMFPSVOHNLBFH-UHFFFAOYSA-N	198.266	-0.157	0	50	ABAA	
COC1([C@H](N)C(=O)O)CCC1	238853801	LEOFPCKFKFVFOL-RXMQYKEDSA-N	159.185	-0.033	0	50	ABAA	in-vitro
COC(=O)CC(O)CC(=O)OC	1656177	CUPGMRSSZADEIW-UHFFFAOYSA-N	176.168	-0.527	0	50	ABAA	in-vitro
OCC[C@H]1CNCCO1	19091055	OJZYVZNGKDTSFP-LURJTMIESA-N	131.175	-0.643	0	50	ABAA	in-vitro
OCCc1ncc[nH]1	19926709	JEUPWQVILXWUFD-UHFFFAOYSA-N	112.132	-0.056	0	50	ABAA	in-vitro
Cc1c(N)n[nH]c1N	36644439	IWUFDXGFTOWUNK-UHFFFAOYSA-N	112.136	-0.117	0	50	ABAA	
Oc1nc(O)c2[nH]ncc2n1	45821446	HUUOMBLAKHBLFV-UHFFFAOYSA-N	152.113	-0.236	0	50	ABAA	in-vitro
CN1C(=O)[C@@H]2CC[C@H]1CNC2	72362058	ZUPCKOVDCHXISZ-RQJHMYQMSA-N	154.213	-0.173	0	50	ABAA	
C[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)NC(=O)[C@H]12	101359983	CIUXLATYFJJJIP-AJSHEINVSA-N	193.202	-0.007	0	50	ABAA	
CC1(C)CNC[C@H](C(=O)O)O1	150250664	AJPGXXKKVMQWEH-RXMQYKEDSA-N	159.185	-0.162	0	50	ABAA	
COC(=O)[C@@](C)(N)C(C)(C)O	210191718	RHSXSOTVBJLGOV-SSDOTTSWSA-N	161.201	-0.352	0	50	ABAA	
O[C@H]1[C@@]23[C@@H]4[C@H]5[C@@H]6[C@@H](O)[C@@H]4[C@@]12[C@@H]6[C@@H]53	247778741	ZJDGXXZQWCKVNQ-TUOPCOMHSA-N	162.188	-0.540	0	50	ABAA	
N[C@@H]1CC[C@H](O)[C@H](O)CC1	585139560	ZSOWXFYHFROVET-KVSKUHBBSA-N	145.202	-0.391	0	50	ABAA	
CC(C)(C(=O)O)[N@@]1C[C@H]1C(=O)O	1857525008	YVAZAZKBSOHSTO-NVNXEXLPSA-N	173.168	-0.382	0	50	ABAA	
O=C(O)[C@@H]1CCN=C2NNC=C21	1857787467	UILDKBWSRWCHSW-SCSAIBSYSA-N	167.168	-0.519	0	50	ABAA	
CC(=O)NCCNC(C)=O	1596366	WNYIBZHOMJZDKN-UHFFFAOYSA-N	144.174	-0.741	0	50	ABAA	in-vitro
CCOC(=O)C[C@](C)(N)NC(N)=O	1995835	USZCLVNQMQEOBA-SSDOTTSWSA-N	189.215	-0.717	0	50	ABAA	in-vitro
OCCn1ccnn1	2513900	PKHVUMMJMYKRNO-UHFFFAOYSA-N	113.120	-0.730	0	50	ABAA	in-vitro
CC1=CC(=O)O[C@@H]1O	5766771	XRNPHZPFAWLRNJ-YFKPBYRVSA-N	114.100	-0.192	0	50	ABAA	in-vitro
CN1CC[C@@H](CN)C1	12404775	BAOBZCAXECCBQL-LURJTMIESA-N	114.192	-0.103	0	50	ABAA	in-vitro
Nc1ncn[nH]1	16889962	KLSJWNVTNUYHDU-UHFFFAOYSA-N	84.082	-0.613	0	50	ABAA	in-vitro,metabolite
CNC[C@H]1CCCN(CCO)C1	19088911	XPFVLMOQKPPFHP-SECBINFHSA-N	172.272	-0.090	0	50	ABAA	in-vitro
O=C1Cc2cnccc2C(=O)N1	39191191	FZEIFGXIEWUEHU-UHFFFAOYSA-N	162.148	-0.106	0	50	ABAA	
NNCc1cncnc1	72193725	FWSYLVSAXYNDJO-UHFFFAOYSA-N	124.147	-0.560	0	50	ABAA	in-vitro
CC[C@@H](NC=O)C(=O)O	4764152	QAISXTKWTBOYAA-SCSAIBSYSA-N	131.131	-0.404	0	50	ABAA	
Nc1ccc([C@H](O)[C@H](N)CO)cc1	6079886	HOSHJSFGXZIFCZ-BDAKNGLRSA-N	182.223	-0.378	0	50	ABAA	
CCOC(=O)[C@H]1CCNC1=O	12647667	FHHMWJMUMOYGQW-YFKPBYRVSA-N	157.169	-0.314	0	50	ABAA	in-vitro
C[C@H](O)CN(C)[C@H](C)CO	235549491	BSMNFSOFRLILHX-RQJHMYQMSA-N	147.218	-0.320	0	50	ABAA	
CC(=O)NCSC[C@@H](N)C(=O)O	1873116	QFQYGJMNIDGZSG-RXMQYKEDSA-N	192.240	-0.775	0	50	ABAA	in-vitro
COCCOCCN	19272787	QWCGXANSAOXRFE-UHFFFAOYSA-N	119.164	-0.392	0	50	ABAA	in-vitro
CNC(=O)C[C@H]1SCCNC1=O	95117688	KCSUOOPBDLROMU-RXMQYKEDSA-N	188.252	-0.646	0	50	ABAA	
O[C@@H]1C[C@H]2CN[C@H]1C2	204234766	AUBJWMXFVGCAGR-HCWXCVPCSA-N	113.160	-0.271	0	50	ABAA	
O=S1(=O)CC(CO)C1	216303225	DWXBDUJNOXSPKX-UHFFFAOYSA-N	136.172	-0.977	0	50	ABAA	
COC(=O)[C@H]1[C@H]2CN[C@H]1C2	238358822	RTGGKLZTJDGSFV-SRQIZXRXSA-N	141.170	-0.233	0	50	ABAA	
COCn1ncnc1N1CCOCC1	1286985514	SAQZBNFQYYBKQF-UHFFFAOYSA-N	198.226	-0.281	0	50	ABAA	
COC(=O)[C@H](N)CCc1cn[nH]c1	1772717379	XIAIWUKINHXWFH-SSDOTTSWSA-N	183.211	-0.157	0	50	ABAA	
N[C@@]1(CO)C[C@H](O)C12CCC2	1857780755	KVVUJNLAWXARNO-POYBYMJQSA-N	157.213	-0.389	0	50	ABAA	
CCOC(CNC(=N)N)OCC	2170280	ZLOPIFKNSKCBBQ-UHFFFAOYSA-N	175.232	-0.131	0	50	ABAA	
NC(N)=S	8437745	UMGDCJDMYOKAJW-UHFFFAOYSA-N	76.124	-0.811	0	50	ABAA	endogenous,in-man
CC(=O)O[C@@H]1COC[C@@H]1N(C)C	39089775	FOCVIVNLXMHGRQ-JGVFFNPUSA-N	173.212	-0.122	0	50	ABAA	
Cn1ccc(CNN)n1	123805086	JQIWZURHYLESLE-UHFFFAOYSA-N	126.163	-0.617	0	50	ABAA	
CNC(=O)[C@H](N)CC1CC1	218100738	RHODRRXGPYFXPU-ZCFIWIBFSA-N	142.202	-0.140	0	50	ABAA	
C[C@@H]1CNC(=O)[C@@H](C(=O)O)C1	238394282	ZGOIULMLGDHBPV-WHFBIAKZSA-N	157.169	-0.157	0	50	ABAA	
O=C1O[C@H]2[C@H]3OC(=O)[C@@H]4[C@H]3C[C@H]2[C@@H]14	245226405	VJZJOLDRMXASMW-LXTYMGNCSA-N	180.159	-0.281	0	50	ABAA	
Cc1nnc(N)n1C1CCNCC1	334163906	XHTIEZNWPPNVPW-UHFFFAOYSA-N	181.243	0.093	0	50	ABAA	
Nc1ccn([C@@H]2CCNC2=O)n1	575565345	NXUQLVSEPXWCHV-RXMQYKEDSA-N	166.184	-0.474	0	50	ABAA	
CC[C@@H](N)[C@@]1(O)CCN(C)C1	958528853	WQDPNHDEMDJUSP-HTQZYQBOSA-N	158.245	-0.210	0	50	ABAA	
OCc1nc[nH]c1CO	337668	AGJXDKGTTMVHOU-UHFFFAOYSA-N	128.131	-0.606	0	50	ABAA	in-vitro
O=C(O)CN1CCNC1=O	874399	SIAWJUIPAYPCEJ-UHFFFAOYSA-N	144.130	-0.904	0	50	ABAA	in-vitro
NC(=O)CCCC(=O)O	5112884	GTFMAONWNTUZEW-UHFFFAOYSA-N	131.131	-0.273	0	50	ABAA	in-vitro
O=C(O)C[C@]1(C(=O)O)CCC(=O)O1	14444588	FMWCVXXCFOTHGM-ZETCQYMHSA-N	188.135	-0.379	0	50	ABAA	
CNC(=O)c1[nH]nc2c1CNCC2	42383724	LFAOOBXACNUBAC-UHFFFAOYSA-N	180.211	-0.585	0	50	ABAA	in-vitro
CC(=O)c1c[nH]c(=O)cn1	95093490	QKRGMTSGTKSZHX-UHFFFAOYSA-N	138.126	-0.028	0	50	ABAA	
N[C@]1(CO)C[C@H](O)C12CCC2	1857780497	KVVUJNLAWXARNO-XPUUQOCRSA-N	157.213	-0.389	0	50	ABAA	
O=C1NC[C@@H](O)C12CC2	1857783118	RIPPQRPFJXEUCC-SCSAIBSYSA-N	127.143	-0.743	0	50	ABAA	
CCS(=O)(=O)CC[C@@H](N)C(=O)O	2168284	JUPFRFWQYLQKPU-RXMQYKEDSA-N	195.240	-0.777	0	50	ABAA	in-vitro
O=C1CCOC1	12495988	JLPJFSCQKHRSQR-UHFFFAOYSA-N	86.090	-0.024	0	50	ABAA	endogenous,in-man
NC(=O)CN1CCCCC1	14193517	OFILXYRUXDYLLS-UHFFFAOYSA-N	142.202	-0.042	0	50	ABAA	in-vitro
CC1(C)C(=O)NC(=O)N1CC(=O)O	19092303	SOIADDHHXRYVFW-UHFFFAOYSA-N	186.167	-0.599	0	50	ABAA	in-vitro
CN(C)[C@H]1CCN(CC(=O)O)C1	32445518	HWZGMQHONNQZJK-ZETCQYMHSA-N	172.228	-0.293	0	50	ABAA	in-vitro
NS(=O)(=O)CC1CCNCC1	40449810	VJOBHUVDQKFYQC-UHFFFAOYSA-N	178.257	-0.726	0	50	ABAA	in-vitro
NC[C@H]1CC2(CCN1)OCCO2	95644176	GTAHWJFPMQSLMO-SSDOTTSWSA-N	172.228	-0.560	0	50	ABAA	
N[C@@H]1N=CC(=O)S1	306720004	ZBCBRPHRQOGJIH-GSVOUGTGSA-N	116.145	-0.427	0	50	ABAA	
OCC1(n2cccn2)CNC1	1857783130	SDRJXRWJKYZFCC-UHFFFAOYSA-N	153.185	-0.826	0	50	ABAA	
N[C@@H](CSCCC(=O)O)C(=O)O	2038165	FBPINGSGHKXIQA-BYPYZUCNSA-N	193.224	-0.394	0	50	ABAA	biogenic,in-vitro
CCCNC(=O)[C@@H](C)N	4206114	ZTZLBRIYZPKLSX-RXMQYKEDSA-N	130.191	-0.140	0	50	ABAA	in-vitro
CCn1nnc(NC(C)=O)n1	6356718	WXYMFDIFQMMNLZ-UHFFFAOYSA-N	155.161	-0.349	0	50	ABAA	
Cc1noc(CCN)n1	19737060	VRWWVRDLCMPKME-UHFFFAOYSA-N	127.147	-0.121	0	50	ABAA	in-vitro
CN(C)C(=O)c1nc(CN)no1	34924902	FOIOQCOETOBFJJ-UHFFFAOYSA-N	170.172	-0.770	0	50	ABAA	
OCCNCc1cc[nH]n1	36900300	SBWCCAMNIQYGSN-UHFFFAOYSA-N	141.174	-0.508	0	50	ABAA	
O[C@H]1C[C@H]2CNC[C@@H]12	104692647	XFBQQBXIYXFYKY-JKUQZMGJSA-N	113.160	-0.413	0	50	ABAA	
O=c1ccn(-c2cnccn2)[nH]1	138212624	VCBGJCFVVQXRNG-UHFFFAOYSA-N	162.152	-0.044	0	50	ABAA	
COC(=O)[C@@H]1CNCCC1=O	155325	XBNGBGYWMXBQRX-RXMQYKEDSA-N	157.169	-0.662	0	50	ABAA	in-vitro
C[C@@H](O)CC(=O)O	895486	WHBMMWSBFZVSSR-GSVOUGTGSA-N	104.105	-0.158	0	50	ABAA	endogenous,in-man
NC(=O)Cn1nnc2ccccc21	3166486	VTGWGWRETFLFQN-UHFFFAOYSA-N	176.179	-0.083	0	50	ABAA	in-vitro
NCCN1CCC1	34615861	RIHYLJLIMZMKTQ-UHFFFAOYSA-N	100.165	-0.349	0	50	ABAA	in-vitro
CN1CCN(CCN)C1=O	52885466	ZXYYDNRLZAVZSK-UHFFFAOYSA-N	143.190	-0.688	0	50	ABAA	
CN1CCNCC12COC2	82413795	NNRYNNIIXWCPSD-UHFFFAOYSA-N	142.202	-0.710	0	50	ABAA	
O[C@@H]1CC[C@@H]2CNC[C@@H]21	95743022	ZOBDURRZNGBULZ-DSYKOEDSSA-N	127.187	-0.023	0	50	ABAA	in-vitro
NC12CCN(CC1)C2	211596306	SODHSOBDAKZNBA-UHFFFAOYSA-N	112.176	-0.207	0	50	ABAA	
O=C(O)c1ccnn1C1CNC1	221207213	URKYGDOHVGERAM-UHFFFAOYSA-N	167.168	-0.274	0	50	ABAA	
COC1(C(=O)N2CC[C@@H]2CO)CC1	889156874	HDVHYWSOCKIGDC-SSDOTTSWSA-N	185.223	-0.241	0	50	ABAA	
O=C(O)CCC(=O)N1CCNCC1	358623	XBPFUNIGMQMISX-UHFFFAOYSA-N	186.211	-0.717	0	50	ABAA	
CNC(=O)OC	1706929	NYXHSRNBKJIQQG-UHFFFAOYSA-N	89.094	-0.028	0	50	ABAA	in-vitro
N[C@@H]1CCCNC1=O	4342580	YCCMTCQQDULIFE-SCSAIBSYSA-N	114.148	-0.776	0	50	ABAA	endogenous,in-man
NC[C@@H]1CCOC1	12953727	CINJIXGRSTYIHP-YFKPBYRVSA-N	101.149	-0.018	0	50	ABAA	in-vitro
NCc1ccncn1	15635700	AUHXBTKGPUVFCB-UHFFFAOYSA-N	109.132	-0.065	0	50	ABAA	in-vitro
CN1CCOC[C@H]1C(=O)O	20442099	PJCXUSBLNCTAJP-YFKPBYRVSA-N	145.158	-0.598	0	50	ABAA	in-vitro
COc1ncc(C=O)c(N)n1	34539015	RFFAVLVDZBFXHO-UHFFFAOYSA-N	153.141	-0.120	0	50	ABAA	in-vitro
C[C@H]1OCCNC1=O	39647942	LEGKNUIZNFTVBI-SCSAIBSYSA-N	115.132	-0.479	0	50	ABAA	in-vitro
O=C(O)Cc1cnc2ncnn2c1O	72323963	PMJHWTCHFTZPTQ-UHFFFAOYSA-N	194.150	-0.543	0	50	ABAA	
NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100697871	NONAXZPAOYXUOC-AXMZGBSTSA-N	178.191	-0.333	0	50	ABAA	
Cc1cc(=O)n2c(n1)NN=CN2	100904771	HRJDUHBBOQRANH-UHFFFAOYSA-N	165.156	-0.536	0	50	ABAA	
C[C@H]1NC[C@@H]1C(=O)O	139104521	FOHVBSWLQDUYRK-DMTCNVIQSA-N	115.132	-0.321	0	50	ABAA	in-vitro
NC(=O)[C@H]1COC2(CCNCC2)C1	1772717131	ZCHYPGKHAOBFRK-SSDOTTSWSA-N	184.239	-0.370	0	50	ABAA	
NCCc1cnc[nH]1	388081	NTYJJOPFIAHURM-UHFFFAOYSA-N	111.148	-0.089	0	50	ABAA	endogenous,fda
C[C@@](O)(CCO)CC(=O)O	895221	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	148.158	-0.406	0	50	ABAA	endogenous,in-man
OCCOCCOCCO	1690436	ZIBGPFATKBEMQZ-UHFFFAOYSA-N	150.174	-0.996	0	50	ABAA	in-vivo
C[C@@]1(NCCO)CCS(=O)(=O)C1	3098912	SYXGZQKBWXSACH-SSDOTTSWSA-N	193.268	-0.855	0	50	ABAA	in-vitro
CN1CCN(C(=O)[C@H]2CCCN2)CC1	4298635	FXYNRDLXGBFSTB-SECBINFHSA-N	197.282	-0.488	0	50	ABAA	
CO[C@H]1CCN[C@H](C(=O)O)C1	14506106	ABGLVXROVAEWNL-WDSKDSINSA-N	159.185	-0.162	0	50	ABAA	in-vitro
N[C@@H]1CC[C@@H](O)C1	33358875	YHFYRVZIONNYSM-RFZPGFLSSA-N	101.149	-0.142	0	50	ABAA	in-vitro
CCOC(=O)Cc1cnc[nH]c1=O	40546520	LBOPQWUXCIRYIU-UHFFFAOYSA-N	182.179	-0.125	0	50	ABAA	in-vitro
O=C(O)c1ccc(=O)n2c1NCC2	100027356	GCVCGPPYESIYPU-UHFFFAOYSA-N	180.163	-0.028	0	50	ABAA	
CS(=O)(=O)N1CCC(=O)C1	113435849	UCYHEMPBFPYYNT-UHFFFAOYSA-N	163.198	-0.779	0	50	ABAA	
NCCN(CCCO)CCCO	114646602	XNLUYEOBGUSDOZ-UHFFFAOYSA-N	176.260	-0.988	0	50	ABAA	
CS(=O)(=O)c1ccc(N)nn1	118695075	DFILSRYYRSYGIQ-UHFFFAOYSA-N	173.197	-0.538	0	50	ABAA	in-vitro
OC[C@@H]1CC[C@@H]1O	146361909	VSYWGNKHUGJYOX-WHFBIAKZSA-N	102.133	-0.250	0	50	ABAA	
CCn1cc(CN)c(O)nc1=O	257882833	KAGYRNLBYANLME-UHFFFAOYSA-N	169.184	-0.573	0	50	ABAA	
CNCc1nnc2n1CCN(C)C2=O	585139479	VXMDENMQYCQVCD-UHFFFAOYSA-N	195.226	-0.917	0	50	ABAA	
O=C1CNC2(CCNCC2)CCN1	2325712116	OSJQFOOCYQWZDR-UHFFFAOYSA-N	183.255	-0.782	0	50	ABAA	
NCCS(=O)(=O)N1CCCCC1	3625624	WLOGRANXQCUIPF-UHFFFAOYSA-N	192.284	-0.239	0	50	ABAA	in-vitro
CC[C@@H]1NCCNC1=O	5908215	BAOOEQIOVFBREJ-YFKPBYRVSA-N	128.175	-0.516	0	50	ABAA	in-vitro
CCOC(=O)[C@@H](O)[C@@H]1CCOC1	50975686	ZLHNHDYYRVHBSP-RQJHMYQMSA-N	174.196	-0.053	0	50	ABAA	in-vitro
CN(C)O	59543689	VMESOKCXSYNAKD-UHFFFAOYSA-N	61.084	-0.063	0	50	ABAA	
NC[C@@H]1CC2(CCN1)OCCO2	95644175	GTAHWJFPMQSLMO-ZETCQYMHSA-N	172.228	-0.560	0	50	ABAA	
CC1CN(S(N)(=O)=O)C1	142889225	AVSGFRVSZZIUNB-UHFFFAOYSA-N	150.203	-0.858	0	50	ABAA	
Cc1nc2n(n1)CCC(N)=N2	238540843	CRTBPYDTPKSAQB-UHFFFAOYSA-N	151.173	-0.021	0	50	ABAA	
NC12CC(O)(C1)C2	307059601	HYBFGSGQMWKDPM-UHFFFAOYSA-N	99.133	-0.388	0	50	ABAA	
Cn1ncc(C(N)=O)c1N	160889	JGSQVTVXGXOSCH-UHFFFAOYSA-N	140.146	-0.899	0	50	ABAA	in-vitro
COCCO	1591817	XNWFRZJHXBZDAG-UHFFFAOYSA-N	76.095	-0.375	0	50	ABAA	endogenous,in-man
O=C(O)c1nnc2n1CCC2	2559724	UOWJJYRMEMYUMS-UHFFFAOYSA-N	153.141	-0.078	0	50	ABAA	in-vitro
N[C@H](C(=O)O)[C@H](O)c1cccnc1	3091358	FHHXXEYZWSACRS-NKWVEPMBSA-N	182.179	-0.473	0	50	ABAA	
CC(=O)Nc1cnn(CCN)c1	35605822	XMHYTDYMNUIFCM-UHFFFAOYSA-N	168.200	-0.200	0	50	ABAA	
COC(=O)[C@@H]1CCc2nccc(=O)n21	200988061	FQHDVSMSHVCUIP-LURJTMIESA-N	194.190	-0.096	0	50	ABAA	
O=C(O)/C=C/C(=O)N1CCOCC1	39717	FCTFTKXWJQFGLI-OWOJBTEDSA-N	185.179	-0.514	0	50	ABAA	
CCN1C(=O)N[C@@H]2[C@@H]1N(C)C(=O)N2C	184459	VPXVBQVDLDSKPV-NTSWFWBYSA-N	198.226	-0.319	0	50	ABAA	
CSC[C@H](NC(C)=O)C(=O)O	399496	RYGLCORNOFFGTB-YFKPBYRVSA-N	177.225	-0.061	0	50	ABAA	in-vitro
Nc1ncnc(N)c1N	967361	MPNBXFXEMHPGTK-UHFFFAOYSA-N	125.135	-0.777	0	50	ABAA	in-vitro
OC[C@H]1CO1	967711	CTKINSOISVBQLD-VKHMYHEASA-N	74.079	-0.623	0	50	ABAA	biogenic,in-vitro
C[C@@H]1NC(=S)N(C)C1=O	8100935	CGZSEKCKSNARIX-VKHMYHEASA-N	144.199	-0.279	0	50	ABAA	
CN(C)C(=O)[C@H]1C[C@H](N)C1	114352981	UONIESYKKCIPEX-OLQVQODUSA-N	142.202	-0.188	0	50	ABAA	
O=C=N[C@@H](CS)C(=O)O	149266991	OHGAHIXREHEOPO-VKHMYHEASA-N	147.155	-0.295	0	50	ABAA	
CC[C@H](N)[C@]1(O)CCOC1	958527794	DRYXAMDKBAMSAT-BQBZGAKWSA-N	145.202	-0.125	0	50	ABAA	
Cn1c(CCN)nccc1=O	1775954822	MFNUZUQYVCKULK-UHFFFAOYSA-N	153.185	-0.719	0	50	ABAA	
CCOC(=O)[C@H]1CO1	1433350	LSGWSXRILNPXKJ-SCSAIBSYSA-N	116.116	-0.052	0	50	ABAA	in-vitro
COCN1CCN(COC)C1=O	1666714	CNZVQCYTFMIBMO-UHFFFAOYSA-N	174.200	-0.068	0	50	ABAA	
OCc1cncnc1	2511464	TYRDEZUMAVRTEO-UHFFFAOYSA-N	110.116	-0.031	0	50	ABAA	
COc1cc(=O)[nH]cn1	15767218	GZFWHDWTLOZEOM-UHFFFAOYSA-N	126.115	-0.222	0	50	ABAA	
COCCN1CCNCC1	19230104	BMEMBBFDTYHTLH-UHFFFAOYSA-N	144.218	-0.462	0	50	ABAA	in-vitro
CCn1ccnc1CNCCO	22861575	AWXJZEXZSGNQID-UHFFFAOYSA-N	169.228	-0.015	0	50	ABAA	
C1CN([C@@H]2CN3CCC2CC3)CCN1	23093599	OTHJERZPEMHLGD-LLVKDONJSA-N	195.310	-0.014	0	50	ABAA	in-vitro
OC[C@@H]1CCN1	34513739	FTWWNKCHSPDIQW-BYPYZUCNSA-N	87.122	-0.659	0	50	ABAA	in-vitro
COC(=O)Cc1n[nH]c(N)n1	58031394	NUEXMLNHFYUASP-UHFFFAOYSA-N	156.145	-0.898	0	50	ABAA	
O=C1C[C@@]2(CCNC2)CN1	59570422	WIGUNJUDINBXPD-SSDOTTSWSA-N	140.186	-0.514	0	50	ABAA	in-vitro
COCc1nnc(CCO)o1	521399144	UZQKJIBWEMVQJZ-UHFFFAOYSA-N	158.157	-0.249	0	50	ABAA	
C[C@@]12CCCN1S(=O)(=O)CC2=O	584880090	NLTLGQFKDLISSI-ZETCQYMHSA-N	189.236	-0.247	0	50	ABAA	in-vitro
CN[C@H]1CCS(=O)(=O)C1	3865729	MGNJNMNVFHVRHJ-YFKPBYRVSA-N	149.215	-0.607	0	50	ABAA	in-vitro
NCC(=O)O	4658552	DHMQDGOQFOQNFH-UHFFFAOYSA-N	75.067	-0.970	0	50	ABAA	endogenous,fda
CN(C(=O)CCN)C1CC1	21408182	LHNKWVKKDFUFLZ-UHFFFAOYSA-N	142.202	-0.044	0	50	ABAA	in-vitro
CCC(N)(CC)C(N)=O	37460120	CNLZYKYVAJKIEB-UHFFFAOYSA-N	130.191	-0.011	0	50	ABAA	in-vitro
C1NCC12COC2	38530215	HPJALMWOZYIZGE-UHFFFAOYSA-N	99.133	-0.394	0	50	ABAA	in-vitro
Cc1nc(N)ncc1S(C)(=O)=O	54957057	VHUNLEASJZCILL-UHFFFAOYSA-N	187.224	-0.229	0	50	ABAA	in-vitro
CC(C)CN1CCO[C@H](C(N)=O)C1	95494745	AUADOWBHUNFPAM-QMMMGPOBSA-N	186.255	-0.172	0	50	ABAA	
C=CC(=O)N[C@@H]1CNC(=O)C1	229035129	WUANFSSGQPUZDF-YFKPBYRVSA-N	154.169	-0.823	0	50	ABAA	
Cn1ncnc1NN	253405132	RVFCAVHVKKPYQO-UHFFFAOYSA-N	113.124	-0.899	0	50	ABAA	
CCN1CCNC[C@H]1COC	259268390	RZBLAWLPZBRCSI-QMMMGPOBSA-N	158.245	-0.074	0	50	ABAA	
O=C1C[C@@H](CO)C2(CCOCC2)CN1	307510544	WBGWDHOMJHNFKE-QMMMGPOBSA-N	199.250	-0.088	0	50	ABAA	
CC1(C(=O)NCc2nc(=N)[nH][nH]2)CC1	1875319478	DQZWSUYUJNWRFY-UHFFFAOYSA-N	195.226	-0.366	0	50	ABAA	
O=C(O)COCCOCC(=O)O	1648273	CQWXKASOCUAEOW-UHFFFAOYSA-N	178.140	-0.811	0	50	ABAA	in-vitro
Nc1ccc([C@@H](O)[C@@H](N)CO)cc1	6079889	HOSHJSFGXZIFCZ-DTWKUNHWSA-N	182.223	-0.378	0	50	ABAA	
O=C(O)CSc1nnc[nH]1	6551504	ZENBUDIZSYJIIB-UHFFFAOYSA-N	159.170	-0.019	0	50	ABAA	
C[C@H](O)CN(C[C@@H](C)O)N=O	4820536	MNIGYIKCFSPQRJ-OLQVQODUSA-N	162.189	-0.269	0	50	ABAA	in-vitro
CC(=O)Cn1cncn1	14987923	HBAZRGCNSUQWNN-UHFFFAOYSA-N	125.131	-0.133	0	50	ABAA	in-vitro
CO[n+]1cccc(C(=O)O)c1	15781036	UOSAMXQVVDLJIR-UHFFFAOYSA-O	154.145	-0.269	0	50	ABAA	
Cn1cccc(N)c1=O	34628466	IHSBTHXDCVIBPF-UHFFFAOYSA-N	124.143	-0.033	0	50	ABAA	in-vitro
CC1(C)OC[C@H](CNN)O1	71773668	AMOAXADEDKXEPN-YFKPBYRVSA-N	146.190	-0.399	0	50	ABAA	
COC(=O)[C@@H]1C[C@@H]2OCC[C@@H]2N1	669384965	QFLMRWIVODHETO-ACZMJKKPSA-N	171.196	-0.321	0	50	ABAA	
CCC(N)=O	1670847	QLNJFJADRCOGBJ-UHFFFAOYSA-N	73.095	-0.118	0	50	ABAA	in-vivo
OCCCNCCCO	5113492	CXMYWOCYTPKBPP-UHFFFAOYSA-N	133.191	-0.659	0	50	ABAA	
COC(=O)[C@@H]1CNCCN1C	21984058	XJZSEVGWLANZJK-LURJTMIESA-N	158.201	-0.937	0	50	ABAA	
FCCN1CCNCC1	39077947	QXROJWBPMDWCPN-UHFFFAOYSA-N	132.182	-0.139	0	50	ABAA	in-vitro
O[C@@H]1CCNC[C@@H]1F	110916115	BZSUXEBLJMWFSV-CRCLSJGQSA-N	119.139	-0.321	0	50	ABAA	in-vitro
NC(=O)c1cnc(N)o1	116892322	CBYTYJCJFHUVCR-UHFFFAOYSA-N	127.103	-0.644	0	50	ABAA	
C[C@H]1CN2CCN1[C@@H](C(=O)O)C2	169617697	LSSJDWLNVHJYHJ-NKWVEPMBSA-N	170.212	-0.541	0	50	ABAA	in-vitro
CC(=O)N[C@@]12CNCC[C@@H]1CN(C)C2	252487675	HZKWHMYYCGUVNX-NXEZZACHSA-N	197.282	-0.584	0	50	ABAA	
Cc1cn2nc(C(N)=O)cc2c(=O)[nH]1	1624034103	HKPCTSAXUJVLAJ-UHFFFAOYSA-N	192.178	-0.570	0	50	ABAA	
Cc1[nH]c(=O)[nH]c(=O)c1C	388411	PZVLJGKJIMBYNP-UHFFFAOYSA-N	140.142	-0.320	0	50	ABAA	in-vitro
Cc1c[nH]c(=O)nc1N	394712	LRSASMSXMSNRBT-UHFFFAOYSA-N	125.131	-0.339	0	50	ABAA	endogenous,in-man
CC(C)[C@@H](N)C(=O)NCC(=O)O	1569724	IOUPEELXVYPCPG-ZCFIWIBFSA-N	174.200	-0.830	0	50	ABAA	endogenous,in-man
CC[C@H](N)C(=O)N[C@@H](C)C(=O)O	4760518	CXIYNQMIFYYQJC-WHFBIAKZSA-N	174.200	-0.687	0	50	ABAA	
O=C(O)[C@@H](O)C(F)(F)F	5018516	BVKGUTLIPHZYCX-PVQJCKRUSA-N	144.048	-0.006	0	50	ABAA	in-vitro
CNC[C@H]1CC(=O)N(C)C1	20438674	CXSRTRBJDQEIAY-ZCFIWIBFSA-N	142.202	-0.316	0	50	ABAA	in-vitro
N[C@@H](CC[S@@](=O)O)C(=O)O	25720432	PDNJLMZEGXHSCU-VKHMYHEASA-N	167.186	-0.990	0	50	ABAA	endogenous,in-man
CC1(O)CNC1	34632695	LDLAEUFQUOXALI-UHFFFAOYSA-N	87.122	-0.659	0	50	ABAA	in-vitro
COCCS(=O)(=O)O	90556311	KBPHGUKTJKPERJ-UHFFFAOYSA-N	140.160	-0.479	0	50	ABAA	
C[C@]1(CO)CNCC[C@H]1O	97759085	JETNLMBQHVFICJ-RNFRBKRXSA-N	145.202	-0.661	0	50	ABAA	
COC(=O)[C@]12C[C@@H]1COC2=O	101368105	GLYZNWSIEZCYDE-FBCQKBJTSA-N	156.137	-0.278	0	50	ABAA	
N[C@H]1C[C@H](C(=O)O)CC[C@@H]1O	166489089	GBGCAQRUXKMXQQ-SRQIZXRXSA-N	159.185	-0.441	0	50	ABAA	
O[C@H]1C[C@H]2CN[C@H]1C2	204238138	AUBJWMXFVGCAGR-ZLUOBGJFSA-N	113.160	-0.271	0	50	ABAA	
C[C@@H]1OC(=O)[C@@H](C)OC1=O	389771	JJTUDXZGHPGLLC-ZXZARUISSA-N	144.126	-0.137	0	50	ABAA	in-man
Cc1cnc(C(=O)O)c[n+]1[O-]	1481960	DJQOOSBJCLSSEY-UHFFFAOYSA-N	154.125	-0.278	0	50	ABAA	world
OCn1cccn1	1682023	BYUMAPPWWKNLNX-UHFFFAOYSA-N	98.105	-0.167	0	50	ABAA	in-vitro
C[C@@H]1OC[C@@H]2[C@H](O)O[C@@H]2O1	4775932	HVGBEBYOOBYQKK-KAZBKCHUSA-N	146.142	-0.330	0	50	ABAA	
CC(C)(C)[C@H](N)C(N)=O	13351723	QCVCCWSPZIUXEA-SCSAIBSYSA-N	130.191	-0.155	0	50	ABAA	in-vitro
C[C@H](N)CN1CCN(C)CC1	19821160	MWCFQIQMAIQSCI-QMMMGPOBSA-N	157.261	-0.419	0	50	ABAA	in-vitro
CS(=O)(=O)Nc1cc[nH]n1	42414642	WCRKWHVCVXNRNN-UHFFFAOYSA-N	161.186	-0.219	0	50	ABAA	
NC(=O)NC(=O)[C@@H](O)c1ccccc1	71772950	RSZKCTBNYVRLDZ-ZETCQYMHSA-N	194.190	-0.085	0	50	ABAA	
NCC1CC(=O)C1	82631278	VITGKTRHMZMIGH-UHFFFAOYSA-N	99.133	-0.076	0	50	ABAA	in-vitro
OCC1(CO)CC(O)C1	137864936	XRUCAPWDQSAXQC-UHFFFAOYSA-N	132.159	-0.888	0	50	ABAA	in-vitro
Cn1cnc(C[C@@H](O)C(=O)O)c1	521399845	YOKZDFGULJQDFX-ZCFIWIBFSA-N	170.168	-0.592	0	50	ABAA	
CC(C)C[C@@H](O)C(=O)NC1CNC1	1857683171	DZSQGKJYRVGCPE-MRVPVSSYSA-N	186.255	-0.519	0	50	ABAA	
O[C@H]1C[C@H](n2cnnc2)C1	1857779427	QNHPLIVMFNDDHM-IZLXSQMJSA-N	139.158	-0.026	0	50	ABAA	
O=C(O)[C@@H]1NCCOC12CCC2	1857783179	WXURGASJCCYQPJ-LURJTMIESA-N	171.196	-0.018	0	50	ABAA	
CCOC(=O)C(=O)N1CCOCC1	5592090	HBHBZMGEGJKXNC-UHFFFAOYSA-N	187.195	-0.592	0	50	ABAA	
C[C@H](O)CN1CCNCC1	19364553	XAKIZRLIXGLPBW-ZETCQYMHSA-N	144.218	-0.728	0	50	ABAA	in-vitro
CNC(=O)C[C@@H](C)NC	33414673	ZPVCSLQZDVRAPF-RXMQYKEDSA-N	130.191	-0.270	0	50	ABAA	
Cn1cc(CO)n(C)c1=O	238544693	OIVPIJPVELOFJR-UHFFFAOYSA-N	142.158	-0.784	0	50	ABAA	
O=S1(=O)CC[C@@]2(CCCN2)C1	258006891	GWWCFIVMDNTFAE-ZETCQYMHSA-N	175.253	-0.073	0	50	ABAA	
CN(C=O)CCN(C)C=O	1688175	VRNZHZHNUUGILQ-UHFFFAOYSA-N	144.174	-0.837	0	50	ABAA	
CN(C)C(=O)CC(=O)O	20205176	AKDXGMLXZNIGBD-UHFFFAOYSA-N	131.131	-0.451	0	50	ABAA	in-vitro
Nc1ncc(C(=O)O)c(N)n1	31613702	GGZRCTWHSWYCFR-UHFFFAOYSA-N	154.129	-0.661	0	50	ABAA	
C[C@H](C(=O)O)[C@H]1CCC(=O)N1	146588304	JLIAUXQHFQGOGT-CRCLSJGQSA-N	157.169	-0.014	0	50	ABAA	
O=C(O)[C@@]12CCOC[C@H]1CNC2	307183982	QESITGGBKKRCDP-HTRCEHHLSA-N	171.196	-0.303	0	50	ABAA	
N[C@H](c1nccs1)C1(O)CNC1	958527500	AQGMDRYXFPITAV-RXMQYKEDSA-N	185.252	-0.523	0	50	ABAA	
NC[C@@]12CC[C@@](C(=O)O)(CO1)C2	1772795066	FLJJUDAYWSGEGC-YUMQZZPRSA-N	171.196	-0.031	0	50	ABAA	
N[C@@H](CSCCCO)C(=O)O	1618869	KINWYTAUPKOPCQ-YFKPBYRVSA-N	179.241	-0.486	0	50	ABAA	in-man
CN(CCO)CCC(=O)O	11958936	QEBLLSSGRQCVJI-UHFFFAOYSA-N	147.174	-0.615	0	50	ABAA	in-vitro
O=C(O)CCCC(=O)NCC(=O)O	12494118	NBLKTRLPZFCMJG-UHFFFAOYSA-N	189.167	-0.558	0	50	ABAA	endogenous,in-man
O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1	14657944	SOOPBZRXJMNXTF-SYDPRGILSA-N	173.168	-0.334	0	50	ABAA	in-vitro
CCNc1cc(=O)[nH]c(N)n1	15767264	OYJHYDNQKBXDFD-UHFFFAOYSA-N	154.173	-0.216	0	50	ABAA	
COC(=O)c1n[nH]nc1C	38476009	UIAFUZFURUTFNX-UHFFFAOYSA-N	141.130	-0.100	0	50	ABAA	in-vitro
CS(=O)(=O)C1(CN)CC1	52788903	TZIMDZUAEJJJRT-UHFFFAOYSA-N	149.215	-0.478	0	50	ABAA	in-vitro
COCC(=O)NC(C)(C)C(=O)OC	70226202	CBCLNEUKMANXSO-UHFFFAOYSA-N	189.211	-0.299	0	50	ABAA	
CN1C[C@H]2C[C@@]2(N)C1	113099719	MNDNHUQXXUMNKO-PHDIDXHHSA-N	112.176	-0.351	0	50	ABAA	
COc1nc(N)nc2[nH]c(=O)cnc12	238392816	KTRKJANKBRZCLK-UHFFFAOYSA-N	193.166	-0.696	0	50	ABAA	
CN1C(=O)[C@H]2[C@@H]3[C@H]4C[C@H]2[C@H](O)[C@H]4O[C@H]31	238923883	PZJMCWGFKRJURZ-RUIDZLEHSA-N	195.218	-0.574	0	50	ABAA	
CO[C@@H]1CCNC[C@H]1O	253496063	AJLZLMULMPUCFT-PHDIDXHHSA-N	131.175	-0.644	0	50	ABAA	
N[C@@H](C1CC1)C1(O)CCNCC1	958528577	QTZHAYRAOIRRLK-QMMMGPOBSA-N	170.256	-0.162	0	50	ABAA	
N[C@@H]1C[C@@H]2C[C@H]1OC(=O)N2	1857780541	PJEBCTRARUKWAY-UOWFLXDJSA-N	142.158	-0.416	0	50	ABAA	
NC(=O)C1(C(N)=O)CCC1	369056	VEQSYQFANVTOGA-UHFFFAOYSA-N	142.158	-0.873	0	50	ABAA	
Nc1ncc(C(=O)O)cn1	2563807	CBRLWSXYXSFYSP-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
Cc1cc(=O)[nH]c(SCC(N)=O)n1	9446022	PFLOXVDQSMIVER-UHFFFAOYSA-N	199.235	-0.344	0	50	ABAA	
CC(=O)NC[C@H]1CNCCO1	35218764	UGPSGKBXOZVVCV-SSDOTTSWSA-N	158.201	-0.889	0	50	ABAA	in-vitro
COC(=O)[C@@]12COC(=O)[C@@H]1CN=N2	71785953	KKMGWEOZUFCXLC-MHTLYPKNSA-N	184.151	-0.463	0	50	ABAA	
N[C@H]1CCCN(C2COC2)C1	71791879	FECUYKSSLLPDLH-ZETCQYMHSA-N	156.229	-0.192	0	50	ABAA	in-vitro
O=C(O)[C@@H]1C[C@@H](O)CC[C@H]1O	165340980	QSYOBDKURCEFBF-KVQBGUIXSA-N	160.169	-0.407	0	50	ABAA	
Nc1ncc2c(n1)NC=CS2(=O)=O	253495964	XMXLXZHYJZPNJW-UHFFFAOYSA-N	198.207	-0.271	0	50	ABAA	
C[C@@H](CC(=O)O)[C@@H](N)C(=O)O	1672630	FHJNAFIJPFGZRI-WVZVXSGGSA-N	161.157	-0.491	0	50	ABAA	in-vivo
NCCN1CCCCC1=O	12953737	RSDYQUTYAZWYEK-UHFFFAOYSA-N	142.202	-0.042	0	50	ABAA	in-vitro
O=C(O)c1cc(=O)[nH]o1	19737045	VOCWBIGTEMMVGZ-UHFFFAOYSA-N	129.071	-0.334	0	50	ABAA	in-vitro
N=C(N)SCC(=O)O	19940006	BWUNQEXPLIAUOU-UHFFFAOYSA-N	134.160	-0.302	0	50	ABAA	in-vitro
O=C1N[C@H]2CC[C@@H]1CNC2	20930940	KNPIHDSEMFBJJK-RITPCOANSA-N	140.186	-0.516	0	50	ABAA	
COC(=O)[C@@H]1C[C@@H](F)CN1	21985164	PGEIOIOBHIGEMT-UHNVWZDZSA-N	147.149	-0.141	0	50	ABAA	in-vitro
COc1cc(OC)nc(CO)n1	34305293	AFBSNKFVKVULPK-UHFFFAOYSA-N	170.168	-0.014	0	50	ABAA	in-vitro
O=C1NCC[C@@]12CCNC2	76914613	LPSIDWNZLCMXRO-SSDOTTSWSA-N	140.186	-0.514	0	50	ABAA	in-vitro
CNCC1(F)COC1	95630839	ROICACOSFXBKRY-UHFFFAOYSA-N	119.139	-0.056	0	50	ABAA	
C#CC[C@@H]1OC(=O)[C@H](C)OC1=O	167308925	RUCSPYCHQRRDIK-WDSKDSINSA-N	168.148	-0.133	0	50	ABAA	
O[C@H]1CCNCC[C@H]1O	212081584	HQISGUDQAWZSMV-OLQVQODUSA-N	131.175	-0.908	0	50	ABAA	
NC(=O)[C@@H]1CCO[C@H]1C1CCNCC1	238851146	FJELIHSPSFAWIA-BDAKNGLRSA-N	198.266	-0.124	0	50	ABAA	
O=C1NN[C@H]2C=C([N+](=O)[O-])C=C[C@H]12	252492241	MGKCSCRXZRIECA-WDSKDSINSA-N	181.151	-0.664	0	50	ABAA	
NCC1(C(=O)O)CCOCC1	16696838	MOQXTRBNZFLFOF-UHFFFAOYSA-N	159.185	-0.174	0	50	ABAA	in-vitro
CCN1CCOS1(=O)=O	95629945	LVSWOPFLCVFGDQ-UHFFFAOYSA-N	151.187	-0.417	0	50	ABAA	in-vitro
O=[S@](O)[C@@H]1CCOC1	144069429	CWERJIIKHKCLSE-SCSAIBSYSA-N	136.172	-0.003	0	50	ABAA	
O=C1N=CN=C2N=CN=C12	196523163	UYLWKSJTHLRFBX-UHFFFAOYSA-N	134.098	-0.564	0	50	ABAA	endogenous
CC(C)(C(=O)O)[C@@H](O)C(=O)O	895484	KSAIICDEQGEQBK-VKHMYHEASA-N	162.141	-0.457	0	50	ABAA	in-vitro
Nc1cn[nH]c1	5784074	AXINVSXSGNSVLV-UHFFFAOYSA-N	83.094	-0.008	0	50	ABAA	in-vitro
CCCCNS(N)(=O)=O	13488083	SYIVDRTWCRQIBC-UHFFFAOYSA-N	152.219	-0.420	0	50	ABAA	
O=C(O)C[C@H]1COCCN1	15446586	FOXWWHUTFBNJFX-YFKPBYRVSA-N	145.158	-0.551	0	50	ABAA	in-vitro
CN(C)CC(=O)N[C@@H]1CCCNCC1	19686416	MTLCZUMFHZTWMF-SECBINFHSA-N	199.298	-0.194	0	50	ABAA	
O=C(O)[C@@H]1CCCN(CCO)C1	35084034	JJKYOTBAUFASAX-SSDOTTSWSA-N	173.212	-0.225	0	50	ABAA	in-vitro
C=CC(=O)N1CC2CC1(C(N)=O)C2	888098403	KJNMYVFIEIMDOU-UHFFFAOYSA-N	180.207	-0.351	0	50	ABAA	
O=C1NCCC[C@]12CNCC[C@H]2O	1800414783	VUSKEERQGQMITH-VXNVDRBHSA-N	184.239	-0.763	0	50	ABAA	
C1COCCNCCOCCN1	2471164	PWJHXHMUGFXPSN-UHFFFAOYSA-N	174.244	-0.788	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CCC(=O)N1	4262344	QYJOOVQLTTVTJY-RXMQYKEDSA-N	157.169	-0.172	0	50	ABAA	biogenic,in-vitro
Cn1ncc(C(=O)O)c1C(=O)O	12357885	JOJAUJFFLWQSGY-UHFFFAOYSA-N	170.124	-0.184	0	50	ABAA	
CO[n+]1cccc(C(N)=O)c1	15781034	LJIHJMFLNCWCIW-UHFFFAOYSA-O	153.161	-0.869	0	50	ABAA	
O=C([C@H]1CCCO1)N1CCNCC1	19230169	UKESBLFBQANJHH-MRVPVSSYSA-N	184.239	-0.403	0	50	ABAA	in-vitro
CNC(=O)CN1CCOCC1	41363560	UBGWYKSEGWKKFU-UHFFFAOYSA-N	158.201	-0.935	0	50	ABAA	
CC1=NNC(=O)[C@@H]1CCO	100127766	GCKLKGJKIRVDQB-RXMQYKEDSA-N	142.158	-0.509	0	50	ABAA	
O=C(O)[C@H]1COC2(CCC2)CN1	575568370	CNQRQHZLLYHFBF-ZCFIWIBFSA-N	171.196	-0.018	0	50	ABAA	
O=C(O)c1n[nH]nc1C(=O)O	3900783	TZFOEYRGARRRGO-UHFFFAOYSA-N	157.085	-0.799	0	50	ABAA	in-vitro
C1OCOCO1	5134811	BGJSXRVXTHVRSN-UHFFFAOYSA-N	90.078	-0.078	0	50	ABAA	in-vitro
C[C@H]1CNC[C@H](C)N1	34781149	IFNWESYYDINUHV-WDSKDSINSA-N	114.192	-0.044	0	50	ABAA	
N[C@@H]1CCCN(c2cc(=O)[nH]cn2)C1	165600203	TZMSSAKOCCFPGJ-SSDOTTSWSA-N	194.238	-0.303	0	50	ABAA	
COC1([C@@H](N)C(=O)O)CCC1	238853802	LEOFPCKFKFVFOL-YFKPBYRVSA-N	159.185	-0.033	0	50	ABAA	in-vitro
CCNC(=O)[C@H](CC)N1CCNCC1	585661683	DRCXPGCQRKDMBE-VIFPVBQESA-N	199.298	-0.194	0	50	ABAA	
O=C1C[C@@H]([C@H]2CCC2=O)N1	675050220	LIWYFVJONSIWCT-UHNVWZDZSA-N	139.154	-0.146	0	50	ABAA	
COc1nc(N)nc(N(C)C)n1	295277	CWGBAMKHDKOACR-UHFFFAOYSA-N	169.188	-0.472	0	50	ABAA	
NC(=O)[C@H]1CCCN1	391899	VLJNHYLEOZPXFW-SCSAIBSYSA-N	114.148	-0.776	0	50	ABAA	biogenic,in-vitro
CCCOC[C@@H](O)CO	1664337	ZTKZJXGLCCVMLJ-LURJTMIESA-N	134.175	-0.234	0	50	ABAA	
OC1COCOC1	4262027	VCKSNYNNVSOWEE-UHFFFAOYSA-N	104.105	-0.648	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CCO1	16083111	ZKCXAZCRQJSFTQ-VKHMYHEASA-N	102.089	-0.140	0	50	ABAA	in-vitro
O=C1NC(=O)[C@H]2[C@H]1[C@H]1CC[C@H]2O1	100163579	VKWSKNKAHKHDRI-KVTDHHQDSA-N	167.164	-0.564	0	50	ABAA	
COC(=O)c1cn(C)c(=O)cn1	209791062	LLSCXYAFPBDHMX-UHFFFAOYSA-N	168.152	-0.433	0	50	ABAA	
Cn1cnc2c1[C@H](C(=O)O)CC(=O)N2	238855415	RPQDJHKKMMHHAZ-SCSAIBSYSA-N	195.178	-0.070	0	50	ABAA	
CN[C@@H]1COC[C@@H]1Oc1cnn(C)c1	307325787	MDRLHOOHTHRAFJ-BDAKNGLRSA-N	197.238	-0.214	0	50	ABAA	
O=S1(=O)CC2(CCOCC2)CN1	1775954892	UDWWUHXWFYBCFY-UHFFFAOYSA-N	191.252	-0.284	0	50	ABAA	
Nc1nc2ccccc2[n+]([O-])n1	6099	BBRWGJRKAHEZBG-UHFFFAOYSA-N	162.152	-0.155	0	50	ABAA	in-vitro
C[C@H](OC=O)C(=O)O	1599014	SMNIQIAQJNNYPC-VKHMYHEASA-N	118.088	-0.368	0	50	ABAA	
O=C(O)[C@@H]1NC[C@@H]2C[C@@H]21	4975224	JBDOTWVUXVXVDR-VAYJURFESA-N	127.143	-0.321	0	50	ABAA	in-vitro
NCC[P@@H](=O)O	13351969	CFAOOHORWCGLMC-UHFFFAOYSA-N	109.065	-0.588	0	50	ABAA	
OCC1COC1	57340895	SWYHWLFHDVMLHO-UHFFFAOYSA-N	88.106	-0.375	0	50	ABAA	in-vitro
C=CC(=O)N1CC(=O)NCC1(C)C	863970177	CPKNHPKNNWFDHU-UHFFFAOYSA-N	182.223	-0.091	0	50	ABAA	
O=C(O)[C@H]1CCN(CCO)C(=O)C1	1535647322	KSJYGGZCJNKASJ-LURJTMIESA-N	187.195	-0.698	0	50	ABAA	
CC[C@H](O)C(=O)O	895970	AFENDNXGAFYKQO-VKHMYHEASA-N	104.105	-0.158	0	50	ABAA	endogenous,in-man
O=C(O)CCN1C(=O)CCC1=O	1688948	DPISPNNORVOBQY-UHFFFAOYSA-N	171.152	-0.390	0	50	ABAA	in-vitro
CN1CCO[C@@H](CCO)C1	19091126	KMNCMJBGDUZKRM-ZETCQYMHSA-N	145.202	-0.301	0	50	ABAA	in-vitro
CNCCN(C)C	19279645	HVOYZOQVDYHUPF-UHFFFAOYSA-N	102.181	-0.233	0	50	ABAA	in-vitro
CNCc1ncon1	26461233	XJUQLFVCCWNFJJ-UHFFFAOYSA-N	113.120	-0.211	0	50	ABAA	in-vitro
O=C(NCCO)c1ccc[nH]1	35115445	YSRVHTCGXNNLFD-UHFFFAOYSA-N	154.169	-0.263	0	50	ABAA	
C[C@H](N)[C@H](C)CO	39244673	PTQQVFJSDCETDR-UHNVWZDZSA-N	103.165	-0.038	0	50	ABAA	in-vitro
O=C1N=C(O)[C@H]2CNC[C@H]12	88604434	TXVCGCJYCUKMIM-IMJSIDKUSA-N	140.142	-0.681	0	50	ABAA	in-vitro
CC1=NNC(=O)[C@H]1C[C@H](C)O	238450354	FCLSMJBKGYMRDK-NJGYIYPDSA-N	156.185	-0.121	0	50	ABAA	
O=C1N[C@@H](C(=O)O)[C@@H]2CC[C@H]12	1772795184	RMZFYHFDINTFMQ-MROZADKFSA-N	155.153	-0.404	0	50	ABAA	
C=CC(=O)NCC(=O)N1CC=CC1	1776004864	OVMIRIMPNSTALH-UHFFFAOYSA-N	180.207	-0.313	0	50	ABAA	
[O-][n+]1onc2c1CCc1nnccc1-2	158353	XWPXFMYATLQBKY-UHFFFAOYSA-N	190.162	-0.136	0	50	ABAA	
C[C@H]1CC(=O)NC(=O)N1	410122	XQLIRTZXJDEQAO-VKHMYHEASA-N	128.131	-0.396	0	50	ABAA	in-vitro
Cc1cc(N)n(CCO)n1	3885418	ANQYOZSPKNDFPD-UHFFFAOYSA-N	141.174	-0.234	0	50	ABAA	in-vitro
CCCC(=O)NCC(=O)O	5509432	WPSSBBPLVMTKRN-UHFFFAOYSA-N	145.158	-0.013	0	50	ABAA	endogenous,in-man
O=C(C1CNC1)N1CCOCC1	19685986	BMMPKTKNBPAPBA-UHFFFAOYSA-N	170.212	-0.935	0	50	ABAA	in-vitro
CO[C@H]1CNC[C@@H]1OC	34364341	CROOPTGQTSCWCM-WDSKDSINSA-N	131.175	-0.380	0	50	ABAA	
NC[C@@]1(C(=O)O)C[C@]12CCOC2	212473977	ICPQMZNPGIHLJJ-JGVFFNPUSA-N	171.196	-0.174	0	50	ABAA	
COC1(OC)CNC[C@H](C(N)=O)C1	1535647380	MJGFWGFSEUVIRH-ZCFIWIBFSA-N	188.227	-0.930	0	50	ABAA	
C=CS(=O)(=O)CCC(N)=O	390936	OWTPPRDFXOZANX-UHFFFAOYSA-N	163.198	-0.580	0	50	ABAA	
CC(CC(N)=O)CC(N)=O	395122	GEEJEZGBUIZQTQ-UHFFFAOYSA-N	144.174	-0.627	0	50	ABAA	
O=C1CSC(=O)N1	8554292	ZOBPZXTWZATXDG-UHFFFAOYSA-N	117.129	-0.031	0	50	ABAA	investigational
CN[C@H](Cc1c[nH]cn1)C(=O)O	15721660	CYZKJBZEIFWZSR-ZCFIWIBFSA-N	169.184	-0.375	0	50	ABAA	in-vitro
CN1C[C@@H]2CNC[C@]2(CO)C1	306914926	SUJPKUUEKOHKEE-JGVFFNPUSA-N	156.229	-0.870	0	50	ABAA	
O=C1CCNCCN1	1529145	QPPLBCQXWDBQFS-UHFFFAOYSA-N	114.148	-0.904	0	50	ABAA	in-vitro
CCCCN1C[C@@H](CN)OCC1=O	11884292	BRCOYFZTOSVJIA-MRVPVSSYSA-N	186.255	-0.027	0	50	ABAA	
Cn1cnc(N)n1	13451776	CNSCXLZIKKHZND-UHFFFAOYSA-N	98.109	-0.603	0	50	ABAA	in-vitro
Cc1nc(O)cc(=O)[nH]1	18142104	BPSGVKFIQZZFNH-UHFFFAOYSA-N	126.115	-0.216	0	50	ABAA	
NCCN1CCC[C@H](C(N)=O)C1	23093680	QYHIPQYZJBJCQN-ZETCQYMHSA-N	171.244	-0.858	0	50	ABAA	in-vitro
COC(=O)CC(=O)NC(=O)OC	1857783726	VZRHBEPCALFDTQ-UHFFFAOYSA-N	175.140	-0.568	0	50	ABAA	
Cn1nnnc1SCCC(=O)O	4343597	DCMWNNYAWPGTDB-UHFFFAOYSA-N	188.212	-0.223	0	50	ABAA	in-vitro
O[C@@H]1CNC[C@@H]1N1CCCC1	65356813	XNAZVRGJPIDDOQ-JGVFFNPUSA-N	156.229	-0.585	0	50	ABAA	
CC1=NNC(=O)[C@@H]1CC(=O)O	100262551	NFGYDEGDXANEHY-SCSAIBSYSA-N	156.141	-0.417	0	50	ABAA	
O=C1Cc2cccnc2C(=O)N1	140173444	DPISFQNMHMNBNG-UHFFFAOYSA-N	162.148	-0.106	0	50	ABAA	
COCCO[C@H]1COC[C@@H]1O	725255438	SGFCPMJZVXXUAJ-BQBZGAKWSA-N	162.185	-0.591	0	50	ABAA	
N[C@H]1CCn2c(O)nnc2C1	1554770439	YAMLHRYTOYFXPH-BYPYZUCNSA-N	154.173	-0.743	0	50	ABAA	
COC(=O)C[C@@H]1CCS(=O)(=O)C1	4159591	RYJMVDYQGFCLIW-LURJTMIESA-N	192.236	-0.016	0	50	ABAA	in-vitro
CC(=O)N[C@H]1C=CS(=O)(=O)C1	4831014	DSBAHVAPNSAYLG-LURJTMIESA-N	175.209	-0.567	0	50	ABAA	
CN(C)C(=O)CCN	12481235	JNDIDJUNNCBHTI-UHFFFAOYSA-N	116.164	-0.577	0	50	ABAA	biogenic,in-vitro
CN1CN=C(S)NC1	19851836	WMTPKWUDOPDAIS-UHFFFAOYSA-N	131.204	-0.278	0	50	ABAA	
O=C(O)c1ccc2c(c1)B(O)OC2	169807767	VXDGEAYKTHEYPI-UHFFFAOYSA-N	177.952	-0.398	0	50	ABAA	in-vitro
Cc1nc(=N)n(C2CCNCC2)[nH]1	1535641622	JVVGUXMCRPRFQD-UHFFFAOYSA-N	181.243	-0.076	0	50	ABAA	
C[C@H](O)CN(CCO)C[C@@H](C)O	393563	HHKUQCFQGCCLGA-OCAPTIKFSA-N	177.244	-0.958	0	50	ABAA	
COc1ncc(CO)cn1	35322988	IODFRBRMTPERTB-UHFFFAOYSA-N	140.142	-0.023	0	50	ABAA	in-vitro
N[C@@H]1CCCS(=O)(=O)C1	57218782	JIYSTEFWPNREEV-RXMQYKEDSA-N	149.215	-0.478	0	50	ABAA	in-vitro
N[C@H](Cc1cnsn1)C(=O)O	238600886	ZMPDFMGFOFLPIX-SCSAIBSYSA-N	173.197	-0.508	0	50	ABAA	
Nc1ccn2c(=O)[nH]nc2c1	238646051	XNHMMKQABPHGCR-UHFFFAOYSA-N	150.141	-0.395	0	50	ABAA	
CC(=O)N1CC[C@@]2(O)CCNC[C@@H]2C1	253495644	MFCWCVADLJASLV-ZJUUUORDSA-N	198.266	-0.421	0	50	ABAA	
OC[C@@H](O)CN1CC[C@@H](F)C1	689909087	LYXWLENKYPBWKZ-RQJHMYQMSA-N	163.192	-0.617	0	50	ABAA	
CCOC(=O)CS(C)(=O)=O	391252	OCCWQCYBCZADCE-UHFFFAOYSA-N	166.198	-0.406	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CO1	1433351	LSGWSXRILNPXKJ-BYPYZUCNSA-N	116.116	-0.052	0	50	ABAA	in-vitro
COC(=O)C[C@H](C(C)=O)C(=O)OC	2166854	XREKLQOUFWBSFH-ZCFIWIBFSA-N	188.179	-0.072	0	50	ABAA	in-vitro
N=C(O)CN	35874641	BEBCJVAWIBVWNZ-UHFFFAOYSA-N	74.083	-0.520	0	50	ABAA	in-vivo
CN1CCN(C2CNC2)CC1	39113445	YOYKUPAOANVPBB-UHFFFAOYSA-N	155.245	-0.794	0	50	ABAA	
O=S1(=O)OC[C@@H]2CCCN21	72267078	WFFHPXGNIIMFHE-YFKPBYRVSA-N	163.198	-0.274	0	50	ABAA	in-vitro
O=C(O)[C@H]1C[C@H](O)C1	100077688	ZSHGVMYLGGANKU-ZXZARUISSA-N	116.116	-0.158	0	50	ABAA	
CSCc1nc(N)nc(N)n1	141876127	GVHAZOULFLGQQI-UHFFFAOYSA-N	171.229	-0.101	0	50	ABAA	
CNC1CCC(S(N)(=O)=O)CC1	575561474	ZHDFZHDLHSVACX-UHFFFAOYSA-N	192.284	-0.195	0	50	ABAA	
C[C@]1(N)C[C@@H](N)C1	953078826	SBBAGNHPQWRXMJ-SYDPRGILSA-N	100.165	-0.175	0	50	ABAA	
N[C@H]1CCCCNC1=O	3785353	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	128.175	-0.386	0	50	ABAA	biogenic,in-vitro
CC(C)[C@@H]1NC(=O)[C@H](C)NC1=O	6037250	ORLDMMKUTCCBSM-WDSKDSINSA-N	170.212	-0.355	0	50	ABAA	endogenous,in-man
C[C@H](O)CN(C[C@@H](C)O)C[C@@H](C)O	12358893	SLINHMUFWFWBMU-HLTSFMKQSA-N	191.271	-0.569	0	50	ABAA	
CNC(=O)CN1CCC(N)CC1	19407579	MPPMMKDXSXSUTG-UHFFFAOYSA-N	171.244	-0.845	0	50	ABAA	in-vitro
c1cnc(-c2nnn[nH]2)nc1	36814639	BXQGZGGMGJOXIP-UHFFFAOYSA-N	148.129	-0.343	0	50	ABAA	in-vitro
CC1=N[C@@]2(CCCNC2)C(=O)N1	64032745	NORAYLSGRGBVOP-MRVPVSSYSA-N	167.212	-0.343	0	50	ABAA	in-vitro
NC1CN(c2cncnc2)C1	238586267	MDOAZVTYSOXDHP-UHFFFAOYSA-N	150.185	-0.376	0	50	ABAA	
CC1(C)[C@H](O)C[C@]1(N)CO	1857780350	RVZYHWLJDPPMFS-VDTYLAMSSA-N	145.202	-0.533	0	50	ABAA	
NC[C@@H]1CCN(CCO)C1	12404779	OKAIJMCFJCHPPE-ZETCQYMHSA-N	144.218	-0.741	0	50	ABAA	in-vitro
C1CNCCNC1	19230128	FQUYSHZXSKYCSY-UHFFFAOYSA-N	100.165	-0.431	0	50	ABAA	
CCOC(=O)c1nnc2n1CCNC2	30677645	LTINTLJABVYOMC-UHFFFAOYSA-N	196.210	-0.442	0	50	ABAA	in-vitro
C[C@@H](CO)N1CCOCC1	34925166	GPRXBRDKYYXGEU-ZETCQYMHSA-N	145.202	-0.301	0	50	ABAA	in-vitro
N[C@]1(C(=O)O)CN2CC[C@H]1C2	250854351	OYVBAHKOKYSTFZ-CAHLUQPWSA-N	156.185	-0.896	0	50	ABAA	biogenic
O=S1(=O)C[C@@H]2CC[C@H](C1)N2	575440911	XNUWJIVEALIHMO-OLQVQODUSA-N	161.226	-0.465	0	50	ABAA	
O=C1CN[C@H](C(=O)O)C1	901173	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	129.115	-0.998	0	50	ABAA	in-vitro
O=C(O)C1CCS(=O)(=O)CC1	1407125	RPJRJUVGGDVVDF-UHFFFAOYSA-N	178.209	-0.104	0	50	ABAA	in-vitro
N=C(N)NC1=NC(=O)CS1	1606073	XHXUEDUFPLPHGS-UHFFFAOYSA-N	158.186	-0.901	0	50	ABAA	
Nc1nccnn1	1737540	MJIWQHRXSLOUJN-UHFFFAOYSA-N	96.093	-0.546	0	50	ABAA	in-vitro
O=C(O)c1c[nH]c(=O)cn1	2556462	CGQFCIHUUCMACC-UHFFFAOYSA-N	140.098	-0.532	0	50	ABAA	in-vitro
NCCc1cnccn1	2559466	WJNJQSDKFXGALV-UHFFFAOYSA-N	123.159	-0.022	0	50	ABAA	in-vitro
N[C@@H]1CCOC[C@@H]1O	80264899	PBQHDTRHGNGTLZ-UHNVWZDZSA-N	117.148	-0.905	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)[C@@H]1CCCOC1	82581554	BGPODSGVEGWTLX-PHDIDXHHSA-N	159.185	-0.175	0	50	ABAA	in-vitro
COC(=O)[C@H]1C[C@@H](O)C1	100175943	BYKHAEUVLSBWSU-URHBZAFASA-N	130.143	-0.070	0	50	ABAA	
C[C@]1(O)C[C@@H](N)C1	101787869	FAAHPGXMUSQMLD-SYDPRGILSA-N	101.149	-0.142	0	50	ABAA	
NOCCCON	114521936	COEBNIUQBHSRFT-UHFFFAOYSA-N	106.125	-0.843	0	50	ABAA	
C[C@@H]1N[C@H](C(=O)O)CO[C@H]1C	252661283	IDSPKCDHJDFMGH-ZLUOBGJFSA-N	159.185	-0.164	0	50	ABAA	
CC(C)S(=O)(=O)N1CCC(=O)C1	306606476	HELIGDHDCMMSMG-UHFFFAOYSA-N	191.252	-0.001	0	50	ABAA	
c1n[nH]cc1[C@H]1CNCCN1	307124030	QDEKQIPSPLAOPI-SSDOTTSWSA-N	152.201	-0.356	0	50	ABAA	
C[C@]1(CO)C[C@H](O)CN1	521399305	DGVZHQWAYUDJNR-NTSWFWBYSA-N	131.175	-0.908	0	50	ABAA	
NCC12CC(C(=O)O)(CO1)C2	1536219831	OUDYQRJQTDMYSI-UHFFFAOYSA-N	157.169	-0.421	0	50	ABAA	
CC(CO)(CO)C(=O)O	388059	PTBDIHRZYDMNKB-UHFFFAOYSA-N	134.131	-0.938	0	50	ABAA	in-vitro
N[C@]1(C(=O)O)CC[C@@H](C(=O)O)C1	2504585	YFYNOWXBIBKGHB-CLZZGJSISA-N	173.168	-0.347	0	50	ABAA	in-vitro
CSCC[C@H](N)C(N)=O	2579082	GSYTVXOARWSQSV-BYPYZUCNSA-N	148.231	-0.448	0	50	ABAA	in-vitro
CN1CCN(C(=O)/C=C\C(=O)O)CC1	30696460	XRJMKVGLGTYEFE-IHWYPQMZSA-N	198.222	-0.599	0	50	ABAA	in-vitro
O=C(O)[C@@]12CNC[C@@H]1C2	32629511	QQIIAWMFVLXMES-NJGYIYPDSA-N	127.143	-0.320	0	50	ABAA	in-vitro
OC[C@H]1CC(F)(F)CN1	72208627	STLGRNYDDKFZIR-SCSAIBSYSA-N	137.129	-0.024	0	50	ABAA	in-vitro
C[C@]1(C(=O)O)COCCN1	84308089	SHCBJTXLTBRKHM-ZCFIWIBFSA-N	145.158	-0.551	0	50	ABAA	
OC[C@@]12CC[C@@](CO)(O1)[C@@H]1CNC[C@@H]12	1857780583	URCYDKLKEWOHCF-FIRGSJFUSA-N	199.250	-0.892	0	50	ABAA	
Nc1nonc1C(=O)N1CCCC1	36165	RTXGOCLAZZICQK-UHFFFAOYSA-N	182.183	-0.112	0	50	ABAA	in-vitro
COC(=O)c1cc(C(=O)O)nn1C	2538858	VMNNEPAQHIMLFM-UHFFFAOYSA-N	184.151	-0.095	0	50	ABAA	in-vitro
NC(=O)N1CCC(C(=O)O)CC1	4206640	SIYQEPJUSPTPGW-UHFFFAOYSA-N	172.184	-0.138	0	50	ABAA	in-vitro
CN1CCO[C@H](C(N)=S)C1	44076357	YFDDUHUGDQGEAN-YFKPBYRVSA-N	160.242	-0.397	0	50	ABAA	in-vitro
Cn1cnc(N)c2ncnc1-2	100003619	FSASIHFSFGAIJM-UHFFFAOYSA-N	149.157	-0.103	0	50	ABAA	endogenous,in-man
CN(C)C[C@H]1CNC(=O)C1	142048874	BQPXIEDTEGJGFX-ZCFIWIBFSA-N	142.202	-0.316	0	50	ABAA	
C=CC(=O)N1CC(=O)N(C)[C@@H](C)C1	952880923	PKHMRSNMRKHNML-ZETCQYMHSA-N	182.223	-0.139	0	50	ABAA	
NCC1CCN(CCO)CC1	4716450	VKMYXOQRUXXUHE-UHFFFAOYSA-N	158.245	-0.351	0	50	ABAA	
NC(=S)CN1CCOCC1	19514378	YGGSOGJTEGANMM-UHFFFAOYSA-N	160.242	-0.395	0	50	ABAA	in-vitro
CC(C)O[C@H]1CNC[C@@H]1O	29866063	CMFYPRVQVHPARR-BQBZGAKWSA-N	145.202	-0.256	0	50	ABAA	
COCCCNCCO	33506449	SVWQYWXZTDBOMA-UHFFFAOYSA-N	133.191	-0.395	0	50	ABAA	in-vitro
O=c1[nH]c2c(c(=O)[nH]1)CSC2	38592932	RCZJDYOOUXZORM-UHFFFAOYSA-N	170.193	-0.190	0	50	ABAA	
C[C@@H]1C[C@H](O)CN1	38652703	AGTDSFXRPBMMGQ-UHNVWZDZSA-N	101.149	-0.271	0	50	ABAA	in-vitro
CN1CCC[C@@H](CN)C1=O	67425132	UEIHATGUQHHREV-LURJTMIESA-N	142.202	-0.187	0	50	ABAA	in-vitro
CC1(C)C[C@@H](N)CS1(=O)=O	202835136	CYTSCPPOTJPCQV-RXMQYKEDSA-N	163.242	-0.089	0	50	ABAA	
CN1CCC12CNC2	238334444	LUPHIARKERMZBO-UHFFFAOYSA-N	112.176	-0.336	0	50	ABAA	
Nc1ncc2c(N)nc(O)nc2n1	261507104	FGLIMWFXVZSRCY-UHFFFAOYSA-N	178.155	-0.710	0	50	ABAA	
COCCN1C(=O)N[C@H]2CNCC[C@H]21	299805570	VGDTTZYJFPEEEV-JGVFFNPUSA-N	199.254	-0.612	0	50	ABAA	
O[C@@]1(C[C@H]2CO2)CCOC1	575537012	MFOUOEDGJVAODX-NKWVEPMBSA-N	144.170	-0.073	0	50	ABAA	
CN1CC[C@H](O)C1	404448	FLVFPAIGVBQGET-YFKPBYRVSA-N	101.149	-0.317	0	50	ABAA	in-vitro
CCOC(=O)NC(N)=O	1555401	PIHPSKJRLDSJPX-UHFFFAOYSA-N	132.119	-0.189	0	50	ABAA	
N[C@@H]1CCCCNC1=O	3785357	BOWUOGIPSRVRSJ-RXMQYKEDSA-N	128.175	-0.386	0	50	ABAA	biogenic,in-vitro
OC[C@@H]1COCCO1	6718467	CMEPUAROFJSGJN-RXMQYKEDSA-N	118.132	-0.606	0	50	ABAA	in-vitro
Cc1noc([C@@H]2CNCCN2C)n1	201917339	QCKHOKPTNJHFEH-ZETCQYMHSA-N	182.227	-0.046	0	50	ABAA	
COC(=O)c1cnc(N)n1C	1567261	AGTFPPSFIJQSLU-UHFFFAOYSA-N	155.157	-0.211	0	50	ABAA	in-vitro
N[C@H](C(=O)O)[C@H]1CCCOC1	82581552	BGPODSGVEGWTLX-WDSKDSINSA-N	159.185	-0.175	0	50	ABAA	in-vitro
COC[C@@H](N)C1(O)CCN(C)CC1	958528631	XSHJJEMDDHERLO-MRVPVSSYSA-N	188.271	-0.583	0	50	ABAA	
C[C@H](CC(=O)O)[C@H](N)C(=O)O	1672629	FHJNAFIJPFGZRI-WUJLRWPWSA-N	161.157	-0.491	0	50	ABAA	in-vivo
CC(C)N[C@@H]1CS(=O)(=O)C[C@@H]1O	4952631	GRFDEUUYZDTICX-RQJHMYQMSA-N	193.268	-0.858	0	50	ABAA	
CCOC(=O)[C@H]1CCS(=O)(=O)N1	16697902	DOQNCFXSMXIUGB-RXMQYKEDSA-N	193.224	-0.759	0	50	ABAA	in-vitro
CNC(=O)[C@H]1CCNC1	19686046	BVOWXWSHDIGNRE-YFKPBYRVSA-N	128.175	-0.658	0	50	ABAA	in-vitro
CCOC(=O)CN1CCNCC1	19943348	MTFCXMJOGMHYAE-UHFFFAOYSA-N	172.228	-0.545	0	50	ABAA	biogenic,in-vitro
O[C@H]1COC2(CCNCC2)C1	39059885	JQNSUWHWLBLHQL-SSDOTTSWSA-N	157.213	-0.110	0	50	ABAA	in-vitro
C[C@H]1CC(=O)O[C@H]1O	39319465	RNTLRVJXDJIIDY-WVZVXSGGSA-N	116.116	-0.112	0	50	ABAA	
COC(=O)c1ccc(NN)nn1	44699905	UVYGRBCAWQVSSN-UHFFFAOYSA-N	168.156	-0.451	0	50	ABAA	in-vitro
Cn1ccc(=O)c2c(N)ncnc21	200469603	PUPUJZONPBMDIC-UHFFFAOYSA-N	176.179	-0.089	0	50	ABAA	
NC(=O)Cn1cnc(Cl)n1	216630067	FNZSTTLAMJSNNA-UHFFFAOYSA-N	160.564	-0.583	0	50	ABAA	
Nc1nnc([C@]23CNC[C@H]2COC3)o1	685944184	XBQXKECEDRYDHQ-XNCJUZBTSA-N	196.210	-0.861	0	50	ABAA	
O=C(O)[C@@H]1CO[C@@H]2CNC[C@@H]21	1772795267	KLYUZDUCOQCSMA-HSUXUTPPSA-N	157.169	-0.695	0	50	ABAA	
CO[C@@H]1[C@@H](N)C[C@H]1O	1857783864	CCGKRTBGWNVYFW-VPENINKCSA-N	117.148	-0.907	0	50	ABAA	
Nc1ncnc2[nH]ccc(=O)c12	167708	BGXMRRHONOWTLI-UHFFFAOYSA-N	162.152	-0.100	0	50	ABAA	in-vitro
OCC1=CCN2CC[C@@H](O)[C@H]12	899253	HJSJELVDQOXCHO-SFYZADRCSA-N	155.197	-0.646	0	50	ABAA	biogenic,in-vitro
OCc1cn[nH]n1	4343262	OADYBXHYXPEGHX-UHFFFAOYSA-N	99.093	-0.703	0	50	ABAA	in-vitro
N[C@H](Cc1nccc(O)n1)C(=O)O	139885346	PMCIWYPDCBJOCD-SCSAIBSYSA-N	183.167	-0.863	0	50	ABAA	
Cn1cnc2c(=O)[nH]c(N)nc21	39178	UUWJNBOCAPUTBK-UHFFFAOYSA-N	165.156	-0.761	0	50	ABAA	biogenic,in-vivo
O=C(O)[C@@H]1CSCCN1	901862	JOKIQGQOKXGHDV-BYPYZUCNSA-N	147.199	-0.224	0	50	ABAA	in-man
COC[C@@H](O)[C@H](O)COC	2555242	QPXJVYUZWDGUBO-PHDIDXHHSA-N	150.174	-0.999	0	50	ABAA	
CN1CC[C@H](N)CC1=O	20442887	LWTXSDPDYITAAF-YFKPBYRVSA-N	128.175	-0.434	0	50	ABAA	in-vitro
O=C(O)C1(CO)CCOCC1	58517804	DJYUEJBTYMHEGJ-UHFFFAOYSA-N	160.169	-0.140	0	50	ABAA	in-vitro
C[S@](=O)CC[S@](C)=O	71773777	JHKDMTXEOGSFBK-HTQZYQBOSA-N	154.256	-0.257	0	50	ABAA	
OC1(O)CCOC[C@H]1F	96372406	BKQIVNQXMOFOJZ-SCSAIBSYSA-N	136.122	-0.574	0	50	ABAA	in-vitro
Cc1nnc2n1C[C@@H](CN)C2	238522782	HHYLGCUCBJUVSF-ZCFIWIBFSA-N	152.201	-0.282	0	50	ABAA	
CC(C)C[C@@H]1NC(=O)CNC1=O	517578	VQFHWKRNHGHZTK-LURJTMIESA-N	170.212	-0.353	0	50	ABAA	in-vitro
CS(=O)(=O)CS(C)(=O)=O	12341813	VDPDRYUUTXEEIE-UHFFFAOYSA-N	172.227	-0.967	0	50	ABAA	
O[C@H]1CC=C[C@H]1O	32226590	VQWAZBMRMSMLPG-UHNVWZDZSA-N	100.117	-0.332	0	50	ABAA	
CCOC(=O)N1CC[C@@H](N)[C@@H](O)C1	33607617	TVTJWRDQBQQKIX-RQJHMYQMSA-N	188.227	-0.463	0	50	ABAA	in-vitro
O=C1CC2(N1)C1C3C1C1C3C12	45070276	UTGLPDKWNODNCX-UHFFFAOYSA-N	147.177	-0.003	0	50	ABAA	
N[C@H](CO)C(F)(F)F	68576981	SGTSVIYDHWMNGL-UWTATZPHSA-N	129.081	-0.132	0	50	ABAA	
COC(=O)[C@]1(OC)CCOC1	261153891	SXZUQISHAIFDRZ-ZETCQYMHSA-N	160.169	-0.035	0	50	ABAA	
COCCc1nnc2n1CCNCC2	2100482923	GKZSXCDEYXXAEC-UHFFFAOYSA-N	196.254	-0.387	0	50	ABAA	
Nc1nc(CC(=O)O)n[nH]1	2573009	ONMNOXQLJYNSKN-UHFFFAOYSA-N	142.118	-0.986	0	50	ABAA	in-vitro
O=C1C=C2C(=CCO[C@H]2O)O1	3874615	ZRWPUFFVAOMMNM-SSDOTTSWSA-N	154.121	-0.298	0	50	ABAA	endogenous,in-man
COCCN1C[C@H](C(=O)O)CC1=O	3882686	SQFXUCKQOKOBLC-ZCFIWIBFSA-N	187.195	-0.434	0	50	ABAA	in-vitro
Cn1cc(C(N)=O)c(N)n1	8783111	AFVDRBOAZKXVQB-UHFFFAOYSA-N	140.146	-0.899	0	50	ABAA	in-vitro
CO[C@@H]1CCN[C@@H](C(=O)O)C1	14506097	ABGLVXROVAEWNL-PHDIDXHHSA-N	159.185	-0.162	0	50	ABAA	in-vitro
O=C1CCC2(C[C@@H]1O)OCCO2	116638963	OVTNSAGYNLKXNZ-ZETCQYMHSA-N	172.180	-0.157	0	50	ABAA	
CN1Cc2cc(N)nn2CC1=O	219956752	HHUXBPJOGKOTCQ-UHFFFAOYSA-N	166.184	-0.563	0	50	ABAA	
O=C(O)C[C@H]1Cn2ccnc2NC1=O	1857780301	GJVGAZWYIJMPMZ-YFKPBYRVSA-N	195.178	-0.074	0	50	ABAA	
COCC12CC(N)(CO1)C2	1857783183	WZQRBLBOKUHURS-UHFFFAOYSA-N	143.186	-0.107	0	50	ABAA	
NNC(=S)NC[C@H]1CCCO1	3885879	LLFDTMAFLOEKAX-RXMQYKEDSA-N	175.257	-0.497	0	50	ABAA	in-vitro
O=C1CCCN1CCO	4521571	WDQFELCEOPFLCZ-UHFFFAOYSA-N	129.159	-0.399	0	50	ABAA	in-vitro
CC(=O)Nc1nnn[nH]1	5160967	JDVYHWSDERZPMV-UHFFFAOYSA-N	127.107	-0.842	0	50	ABAA	
NC(=O)C1(CO)CCC1	29865934	FDUFONMKKOFOQH-UHFFFAOYSA-N	129.159	-0.366	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CNCCN1	38337188	XWZHSYWFWDKJHI-ZCFIWIBFSA-N	158.201	-0.889	0	50	ABAA	in-vitro
O[C@@H]1C[C@@H]2CC[C@H]1N2	38433615	XBZJFFHSLIVHCZ-KVQBGUIXSA-N	113.160	-0.128	0	50	ABAA	
CC[C@@]1(C(=O)O)COCCN1	84308099	VLJZQDDNOFFEQM-ZETCQYMHSA-N	159.185	-0.160	0	50	ABAA	in-vitro
COC(=O)c1ncc(O)cn1	199379844	BEZDJOOHPCJDAY-UHFFFAOYSA-N	154.125	-0.031	0	50	ABAA	
C[C@@H](CC#N)[C@H](N)C(=O)O	207030456	JVHHJLZSNDAQRJ-WHFBIAKZSA-N	142.158	-0.052	0	50	ABAA	
COC(=O)C(C(=O)OC)[C@H](C)N	238369686	QVWKIWGTLFXWIA-BYPYZUCNSA-N	175.184	-0.704	0	50	ABAA	
O=C(O)[C@@H]1CCCNS1(=O)=O	950756049	FUDBYCNICNCULO-BYPYZUCNSA-N	179.197	-0.847	0	50	ABAA	
C[C@@H]1CN2C[C@@H](N)C[C@H]2CO1	1800412155	VKGJRNXDOKAGCA-CSMHCCOUSA-N	156.229	-0.193	0	50	ABAA	
CCC1C(=O)NC(=O)NC1=O	1641322	FMTLDVACNZDTQL-UHFFFAOYSA-N	156.141	-0.621	0	50	ABAA	
N[C@H](C(=O)O)[C@H]1CCNC1	26896524	AFCSEXJCAXIMJK-WHFBIAKZSA-N	144.174	-0.992	0	50	ABAA	in-vitro
OCn1nc(Br)nc1O	98213449	DIUUPQNEWBGOSP-UHFFFAOYSA-N	193.988	-0.304	0	50	ABAA	
C[C@@H](N)C1(O)CC1	211872569	YDUOHHRMLNGGPN-SCSAIBSYSA-N	101.149	-0.142	0	50	ABAA	
Cn1cc2c(n1)C[C@H](C(=O)O)NC2=O	1857783471	SDCHZRUHNSRAMK-ZCFIWIBFSA-N	195.178	-0.841	0	50	ABAA	
C[C@](N)(CCC(=O)O)C(=O)O	1757297	QHSCIWIRXWFIGH-LURJTMIESA-N	161.157	-0.347	0	50	ABAA	in-vitro
C[C@@H](CO)N(C)C	1759085	PBKGYWLWIJLDGZ-YFKPBYRVSA-N	103.165	-0.071	0	50	ABAA	in-vitro
CS(=O)(=O)CC(=O)O	2510138	NYEHUAQIJXERLP-UHFFFAOYSA-N	138.144	-0.884	0	50	ABAA	in-vitro
CCNC(=O)[C@H]1CC(=O)N(CC)C1	12138141	QOUHSTGXENIUQC-ZETCQYMHSA-N	184.239	-0.009	0	50	ABAA	
C[C@@H]1Nc2c([nH]c(N)nc2=O)N[C@@H]1C	13508947	ARHXUJTYUBUXBB-IUYQGCFVSA-N	195.226	-0.034	0	50	ABAA	in-vitro
Cc1cc(=O)[nH]c(N2CCOCC2)n1	18056104	PVVUPAOPPVSPAB-UHFFFAOYSA-N	195.222	-0.085	0	50	ABAA	
COCCCNCCN	19732663	IPBAUBXGLATYHC-UHFFFAOYSA-N	132.207	-0.429	0	50	ABAA	
C[C@H](CN1CCN(C)CC1)C(=O)O	35759288	PXIPVDJAXDUQCH-MRVPVSSYSA-N	186.255	-0.046	0	50	ABAA	
O=c1cc2c(n[nH]1)COCC2	41128072	ATTJYXFFDLHQQO-UHFFFAOYSA-N	152.153	-0.157	0	50	ABAA	
Nc1cc(=O)n2c(n1)SCC2	72406647	GJNLMJJPWXQAFG-UHFFFAOYSA-N	169.209	-0.069	0	50	ABAA	
COC(=O)c1nc(C)[nH]c(=O)c1O	91301376	ZQAHIISJGSVKRB-UHFFFAOYSA-N	184.151	-0.429	0	50	ABAA	in-vitro
CCOC(=O)C1=NO[C@@H]2CNC[C@H]12	143441173	KOMOJKCEEQBMRZ-NTSWFWBYSA-N	184.195	-0.476	0	50	ABAA	
CC[C@@]1(CO)COCCN1	215162043	IBBDVTUHPWLVFA-SSDOTTSWSA-N	145.202	-0.253	0	50	ABAA	
N#CN[C@H]1NCCS1	225900832	CHQQODWJSYDZQE-SCSAIBSYSA-N	129.188	-0.323	0	50	ABAA	
N[C@@H]1CCCCn2c1n[nH]c2=O	238581558	LPBAXEROBBEYHX-RXMQYKEDSA-N	168.200	-0.245	0	50	ABAA	in-vitro
O=C1CCC[C@H]2CNC[C@@H]2N1	238593187	ZHCJQQDBJATHJJ-BQBZGAKWSA-N	154.213	-0.126	0	50	ABAA	
Cc1c[nH]c(=O)[nH]c1=O	157062	RWQNBRDOKXIBIV-UHFFFAOYSA-N	126.115	-0.628	0	50	ABAA	endogenous,in-man
NCCC1OCCO1	2512299	JNAQYWWCTUEVKR-UHFFFAOYSA-N	117.148	-0.292	0	50	ABAA	in-vitro
O=c1cc(O)[nH]c2cccc[n+]12	4130792	KZOQXRKOVVXRFC-UHFFFAOYSA-O	163.156	-0.181	0	50	ABAA	
NS(=O)(=O)C(F)(F)F	14277885	KAKQVSNHTBLJCH-UHFFFAOYSA-N	149.093	-0.205	0	50	ABAA	in-vitro
NC1=NC(=O)C2=CC=NC2=N1	39936981	IOQWCZKWYJSIPY-UHFFFAOYSA-N	148.125	-0.749	0	50	ABAA	
NCCc1noc(CO)n1	67425304	NOBHDXAFMIHGEU-UHFFFAOYSA-N	143.146	-0.937	0	50	ABAA	in-vitro
O=C(O)C[C@@H]1CCC(=O)NC1=O	238626521	ODNHMNRAYLJHOH-BYPYZUCNSA-N	171.152	-0.486	0	50	ABAA	
C[C@H](O)CS(=O)(=O)N(C)C	521399027	URSSUMUBGMLAFL-YFKPBYRVSA-N	167.230	-0.741	0	50	ABAA	
CNCCn1ncnc1C(=O)OC	1875362710	PQESUKNKUXKXQN-UHFFFAOYSA-N	184.199	-0.716	0	50	ABAA	
CC(=O)Nc1nonc1N	1095780	GVZQUWHSBVLLCC-UHFFFAOYSA-N	142.118	-0.390	0	50	ABAA	in-vitro
CNC(=O)C1CCNCC1	2524717	QAJOLLVGOSCKGP-UHFFFAOYSA-N	142.202	-0.268	0	50	ABAA	in-vitro
CNCC1CCN(CCO)CC1	19088929	RXCPBQXAPWOOKT-UHFFFAOYSA-N	172.272	-0.090	0	50	ABAA	in-vitro
C[C@H](N)CN	19366144	AOHJOMMDDJHIJH-VKHMYHEASA-N	74.127	-0.708	0	50	ABAA	endogenous,in-man
NCCN1CCC(CO)CC1	19852369	GSPGIVPZQUNHRX-UHFFFAOYSA-N	158.245	-0.351	0	50	ABAA	in-vitro
CCN(CC)S(N)(=O)=O	20255481	YDQUCWMQMWNPLR-UHFFFAOYSA-N	152.219	-0.468	0	50	ABAA	in-vitro
COC(=O)CC[S@](=O)O	26895553	UZMMFSDVODXBFS-UHFFFAOYSA-N	152.171	-0.229	0	50	ABAA	in-vitro
NNCCCCO	36455515	FQKGONKJQQBWKD-UHFFFAOYSA-N	104.153	-0.778	0	50	ABAA	in-vitro
COC(=O)[C@@]1(N)CCOC1	74941750	WFJFGIAGOSGWMT-ZCFIWIBFSA-N	145.158	-0.723	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNC(=O)C[C@H]1C	215498906	QVQLRSVTIYNAOA-PHDIDXHHSA-N	171.196	-0.068	0	50	ABAA	
Cc1c(C(=N)NO)c(O)nc(=O)n1C	536952557	COJDTQTTYCXDGX-UHFFFAOYSA-N	198.182	-0.902	0	50	ABAA	in-vitro
O=S1(=O)C[C@H]2CCNC[C@@H]2C1	585138740	PFSODZZTWFLUMF-RNFRBKRXSA-N	175.253	-0.360	0	50	ABAA	
NCC(=O)N1CCC[C@H]1C(=O)O	1637972	KZNQNBZMBZJQJO-YFKPBYRVSA-N	172.184	-0.979	0	50	ABAA	endogenous,in-man
COC(=O)[C@@H]1C[C@@H](N(C)C)CN1	54956976	QJZKXMHMKDYEDH-RQJHMYQMSA-N	172.228	-0.549	0	50	ABAA	in-vitro
CC1(C(N)=O)CCNCC1	62839632	WMXCNYRFESQHJG-UHFFFAOYSA-N	142.202	-0.139	0	50	ABAA	in-vitro
C[C@@H]1OC[C@@H]1O	78456441	KHCRYZBFFWBCMJ-IMJSIDKUSA-N	88.106	-0.234	0	50	ABAA	
NC(=O)c1c[nH]nc1[C@@H]1CCCNC1	216710618	GZDMVBBZZNTQDP-ZCFIWIBFSA-N	194.238	-0.024	0	50	ABAA	in-vitro
NC(=O)[C@H]1C[C@@H]2[C@@H](N)C[C@H]2C1	685950698	WCGBIUIMRVFXAR-JWXFUTCRSA-N	154.213	-0.155	0	50	ABAA	
Nc1ncn(C2COC2)n1	685951039	CPDRDFQYODCJOL-UHFFFAOYSA-N	140.146	-0.568	0	50	ABAA	
CC1(C)C[C@@H](S(N)(=O)=O)CN1	1857781027	FRQXONOLQRJINS-RXMQYKEDSA-N	178.257	-0.585	0	50	ABAA	
Cc1cc(=O)n(C)c(=O)n1C	246217	GRDXZRWCQWDLPG-UHFFFAOYSA-N	154.169	-0.608	0	50	ABAA	in-vitro
COC(=O)C(=O)OC	1532047	LOMVENUNSWAXEN-UHFFFAOYSA-N	118.088	-0.668	0	50	ABAA	in-vitro
C[C@@H](N)C(=O)N(C)C	19472441	WSFGOLVWRKEQOW-SCSAIBSYSA-N	116.164	-0.578	0	50	ABAA	in-vitro
CNC[C@@H](C)C(=O)O	28769715	JFOYDXJQOLMUES-SCSAIBSYSA-N	117.148	-0.074	0	50	ABAA	in-vitro
CNC1CN(C)C1	38526269	YCNHOXDFQLCQEU-UHFFFAOYSA-N	100.165	-0.480	0	50	ABAA	in-vitro
C[C@@]1(CO)CCC(=O)N1	169415120	ZNAPPCVBCHWFFH-LURJTMIESA-N	129.159	-0.353	0	50	ABAA	
Nc1nnnn1C1CCNCC1	213290882	GSTXUNCYZSCBBR-UHFFFAOYSA-N	168.204	-0.820	0	50	ABAA	
Cc1nc[nH]c1S(N)(=O)=O	958559470	CCKPVTGGRKQGCJ-UHFFFAOYSA-N	161.186	-0.634	0	50	ABAA	
COC(=O)c1c(N)cnn1C	2537772	WMYQZQLKVASMIV-UHFFFAOYSA-N	155.157	-0.211	0	50	ABAA	in-vitro
Nc1ncc[nH]1	17380534	DEPDDPLQZYCHOH-UHFFFAOYSA-N	83.094	-0.008	0	50	ABAA	in-vitro
CC(C)(C)NC(=O)[C@@H]1CNCCN1	26893390	OEZDMLLCIUSINT-ZETCQYMHSA-N	185.271	-0.538	0	50	ABAA	in-vitro
Nc1ccn(CCO)n1	37418582	QGJIESRUALRBPX-UHFFFAOYSA-N	127.147	-0.542	0	50	ABAA	in-vitro
Nc1n[nH]c2cc[nH]c(=O)c12	45821344	YZUSKPOAZYYJJJ-UHFFFAOYSA-N	150.141	-0.167	0	50	ABAA	in-vitro
CN(C)C[C@@H]1CNCCOC1	54956972	MJCLSQRYBITXKF-QMMMGPOBSA-N	158.245	-0.216	0	50	ABAA	
Cn1nc(C(N)=O)c2c1CCNC2	72109533	PGHGGDLINALNJD-UHFFFAOYSA-N	180.211	-0.835	0	50	ABAA	in-vitro
N[C@H]1CCOC[C@H]1CC(=O)O	259896113	OFIIHBDCVJEGKC-RITPCOANSA-N	159.185	-0.175	0	50	ABAA	
CN1C[C@@H](N)CC[C@H]1C(=O)O	1857780409	DFMMBSNLMWRFHB-WDSKDSINSA-N	158.201	-0.508	0	50	ABAA	
COC(=O)c1c(O)cc(=O)[nH]c1N	8730378	PYZCBWRPNDZMEJ-UHFFFAOYSA-N	184.151	-0.551	0	50	ABAA	
C[C@H]1CNCCN1C	19735486	ARHYWWAJZDAYDJ-LURJTMIESA-N	114.192	-0.090	0	50	ABAA	in-vitro
NCCc1ncc[nH]1	20594000	DEURIUYJZZLADZ-UHFFFAOYSA-N	111.148	-0.089	0	50	ABAA	biogenic,in-vitro
S=C1N=CN[C@@H]2N=CN[C@@H]12	33487695	GLYGRBPLZURLDD-DMTCNVIQSA-N	154.198	-0.729	0	50	ABAA	in-vitro
NC1[C@@H]2COC[C@@H]12	100075600	UVMHKNOMRGEMLC-QWWZWVQMSA-N	99.133	-0.410	0	50	ABAA	
OC[C@@H]1CCc2nncn2C1	162622896	BKJNIVRIXZEFNI-ZCFIWIBFSA-N	153.185	-0.167	0	50	ABAA	
CNC[C@H]1[C@@H]2OCCO[C@H]12	601012343	AVZXJKIDBNKMGN-POBXSPIYSA-N	143.186	-0.380	0	50	ABAA	
NC1CN(C2=NCCS2)C1	1535646105	WBMVEZAURZSMGZ-UHFFFAOYSA-N	157.242	-0.268	0	50	ABAA	
O=C(O)c1c[nH]c(=O)c2ccnn12	1857783449	PRPJDDABSDTUGG-UHFFFAOYSA-N	179.135	-0.279	0	50	ABAA	
NC(=O)c1ccc(C(N)=O)cc1	280905	MHSKRLJMQQNJNC-UHFFFAOYSA-N	164.164	-0.116	0	50	ABAA	in-vitro
Cc1nsc(C(N)=O)c1C(N)=O	8699959	WGJRHJKAKWKVQM-UHFFFAOYSA-N	185.208	-0.351	0	50	ABAA	
Nc1c(C(=O)O)cnc2ncnn12	14608640	PTSICDOKXJVZBO-UHFFFAOYSA-N	179.139	-0.595	0	50	ABAA	in-vitro
OCc1cn([C@H]2CCCNC2)nn1	169726540	QEHBKIRYKVJAAQ-QMMMGPOBSA-N	182.227	-0.305	0	50	ABAA	in-vitro
CN(C)B(N(C)C)N(C)C	169808176	SOLWORTYZPSMAK-UHFFFAOYSA-N	143.043	-0.344	0	50	ABAA	in-vitro
CN1CC[C@H](C(=O)O)S1(=O)=O	306714605	FHUFIMQTQRKPRH-SCSAIBSYSA-N	179.197	-0.895	0	50	ABAA	
CC(C)[C@@H](N)C1(O)CNC1	958528614	WQKWQISJKONPNI-ZCFIWIBFSA-N	144.218	-0.696	0	50	ABAA	
Nc1ncnc2c1ncn2CCO	36416	VAQOTZQDXZDBJK-UHFFFAOYSA-N	179.183	-0.599	0	50	ABAA	in-vivo
NC(=O)[C@@H]1CCCCN1	168024	XIMBESZRBTVIOD-YFKPBYRVSA-N	128.175	-0.386	0	50	ABAA	in-vitro
Cn1ccc(C(N)=O)cc1=O	337051	QASWUZCGTOFYBR-UHFFFAOYSA-N	152.153	-0.516	0	50	ABAA	in-vitro
NCc1c[nH]cn1	13740240	MPCYZPCWSYUWMJ-UHFFFAOYSA-N	97.121	-0.132	0	50	ABAA	in-vitro
O=C(O)[C@H]1COCCO1	20446297	VGBAYGFELCUXBS-SCSAIBSYSA-N	132.115	-0.514	0	50	ABAA	
CNCC(C)(C)O	32005327	KYCZVVFGMGLNPL-UHFFFAOYSA-N	103.165	-0.023	0	50	ABAA	in-vitro
CO[C@H]1CCCNC1=O	40448239	KCQXYISBJUBSAD-YFKPBYRVSA-N	129.159	-0.089	0	50	ABAA	in-vitro
NC(=O)c1cc(Cl)cc(C(N)=O)n1	71769261	HHBZVWNONJGHQZ-UHFFFAOYSA-N	199.597	-0.067	0	50	ABAA	
OC[C@@H]1CN2CC3CC2(CO1)C3	642882296	QKGJVBWKKRXHMW-MGURRDGZSA-N	169.224	-0.158	0	50	ABAA	
NC(=O)CCCCC(N)=O	1683672	GVNWZKBFMFUVNX-UHFFFAOYSA-N	144.174	-0.483	0	50	ABAA	in-vitro
N=C(N)N1CCC(CN)CC1	2585674	PBGDGOWGZQNAHJ-UHFFFAOYSA-N	156.233	-0.449	0	50	ABAA	in-vitro
CSC1=NC(=O)CC(=O)N1	3210958	RIPUYOLXCQRHOZ-UHFFFAOYSA-N	158.182	-0.248	0	50	ABAA	in-vitro
O=C(N1CCCC1)[C@@]1(O)CCCNC1	212182307	SJBZAFKTYHYPJX-SNVBAGLBSA-N	198.266	-0.277	0	50	ABAA	
Nc1cc(N)cc(C[C@@H](N)C(=O)O)c1	223217780	ZQYLZRZOVQVWSK-MRVPVSSYSA-N	195.222	-0.195	0	50	ABAA	
NC[C@@H]1CN2CC3CC2(CO1)C3	521399461	QDXAVRONVWFXQW-QJAFJHJLSA-N	168.240	-0.192	0	50	ABAA	
COC[C@H](N)[C@@]1(O)CCCOCC1	958527539	CBLLEUBKDMPXEX-DTWKUNHWSA-N	189.255	-0.108	0	50	ABAA	
O=C1C[C@H]2[C@H](O)C[C@H]2N1	1536221799	FVHDTRVHLLRSSN-UOWFLXDJSA-N	127.143	-0.744	0	50	ABAA	
NC(=O)N=S1(=O)CCNCC1	1857783889	IVGBACURSUHDRH-UHFFFAOYSA-N	177.229	-0.864	0	50	ABAA	
CC[C@]1(C)NC(=O)NC1=O	160459	VSJRBQDMBFFHMC-LURJTMIESA-N	142.158	-0.006	0	50	ABAA	
CCCC[C@@H](O)[C@H](O)CO	2043148	HXYCHJFUBNTKQR-RNFRBKRXSA-N	148.202	-0.109	0	50	ABAA	in-vivo
CO[C@H]1CCS(=O)(=O)C1	5103582	FUGUKLMWKCDKJU-YFKPBYRVSA-N	150.199	-0.180	0	50	ABAA	in-vitro
Cc1oncc1C(=O)NCC(=O)O	12879690	WTYRDMBLJXBKGB-UHFFFAOYSA-N	184.151	-0.203	0	50	ABAA	
NCCN1CCOC1=O	19089530	DHBLPXDQGFMAFX-UHFFFAOYSA-N	130.147	-0.603	0	50	ABAA	in-vitro
CCNC[C@H]1CNCCO1	34336355	DLNHSNNDIIJVDE-ZETCQYMHSA-N	144.218	-0.416	0	50	ABAA	
CC1(O)COC1	72266143	DHDPUVPGALXWOL-UHFFFAOYSA-N	88.106	-0.232	0	50	ABAA	in-vitro
NC(=O)c1c[nH]nc1[C@H]1CCCNC1	216710667	GZDMVBBZZNTQDP-LURJTMIESA-N	194.238	-0.024	0	50	ABAA	in-vitro
CN1C(=O)[C@@H]2[C@H]3C[C@H]4[C@H](O[C@@H]1[C@H]42)[C@H]3O	230024459	PZJMCWGFKRJURZ-AVUFGYCOSA-N	195.218	-0.574	0	50	ABAA	
CN(C)c1ccc2nnc(CN)n2n1	238332103	SVFCFLPAXABBLT-UHFFFAOYSA-N	192.226	-0.351	0	50	ABAA	
O=C(O)c1cnn2cnc(=O)[nH]c12	675050697	PBKBUDIASJAHGJ-UHFFFAOYSA-N	180.123	-0.884	0	50	ABAA	
O=C1CC2(CCNCC2)OCCN1	1800410772	AOCIGLAMQICKKO-UHFFFAOYSA-N	184.239	-0.355	0	50	ABAA	
O=C([C@@H]1CCCNCC1)N1CC(O)C1	1857686223	MFMZDADGBDUVRY-MRVPVSSYSA-N	198.266	-0.421	0	50	ABAA	
OCC1CCNCC1	161414	XBXHCBLBYQEYTI-UHFFFAOYSA-N	115.176	-0.022	0	50	ABAA	in-vitro
CC(=O)N[C@@H]1CCOC1=O	5492785	XGSXMDQVYYCSDA-RXMQYKEDSA-N	143.142	-0.562	0	50	ABAA	
N[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O	32098941	IBJRDBSWQMNJKY-MOJAZDJTSA-N	157.169	-0.424	0	50	ABAA	
Nc1ccn[nH]1	95470183	JVVRJMXHNUAPHW-UHFFFAOYSA-N	83.094	-0.008	0	50	ABAA	in-vitro
O[C@@H]1COC[C@H]1n1cccn1	307304872	HIRGWBVTTJZGEB-RNFRBKRXSA-N	154.169	-0.185	0	50	ABAA	
CO[C@@]1(CO)CCCNC1	390822010	FZIUENXNKJDWGV-ZETCQYMHSA-N	145.202	-0.253	0	50	ABAA	
Cn1nccc1[C@H](N)C1(O)COC1	958528333	NAPXEVIQMKFTAZ-ZETCQYMHSA-N	183.211	-0.819	0	50	ABAA	
Nc1n[nH]c(NC2CCNCC2)n1	1535643588	JZHODTGVBGSKGM-UHFFFAOYSA-N	182.231	-0.449	0	50	ABAA	
C=CC(=O)NCCN1CCOCC1=O	1875366600	QHGCNTRCTJFNEN-UHFFFAOYSA-N	198.222	-0.853	0	50	ABAA	
C=CC(=O)NC1CC2(CNC(=O)O2)C1	1875370460	PLWJWJRKAJSIFN-UHFFFAOYSA-N	196.206	-0.070	0	50	ABAA	
Nc1nc(N)c(N=O)c(N)n1	3861400	XLQQJSWJHHKLOK-UHFFFAOYSA-N	154.133	-0.379	0	50	ABAA	in-vitro
O=C(O)[C@H]1CCNC1	4202415	JAEIBKXSIXOLOL-BYPYZUCNSA-N	115.132	-0.320	0	50	ABAA	in-vivo
CNCC1(CO)CC1	19091440	JDQZUWZHXPZFNU-UHFFFAOYSA-N	115.176	-0.022	0	50	ABAA	in-vitro
CN[N+](C)=O	60286308	BYXVBRRSMFHWBC-UHFFFAOYSA-N	75.091	-0.471	0	50	ABAA	in-vitro
COC(=O)[C@H]1COCC(C)(C)N1	215532770	OPWWJXXMOQIKEY-ZCFIWIBFSA-N	173.212	-0.074	0	50	ABAA	
O=C(O)COCC(=O)O	1648157	QEVGZEDELICMKH-UHFFFAOYSA-N	134.087	-0.828	0	50	ABAA	in-vitro
COC(=O)[C@@H]1Cc2nc[nH]c2CN1	19087934	RFEAQJBHALKQQR-LURJTMIESA-N	181.195	-0.403	0	50	ABAA	in-vitro
CNC(=O)c1cn[nH]c1	36164890	KYHLCISBAUJJDH-UHFFFAOYSA-N	125.131	-0.231	0	50	ABAA	in-vitro
COC(=O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1N	216499767	HVHZATIMCONNMH-JWXFUTCRSA-N	169.180	-0.560	0	50	ABAA	
O=S(=O)(O)OC[C@@H]1CCCN1	71774241	PWHZTJUUMBNPFC-YFKPBYRVSA-N	181.213	-0.442	0	50	ABAA	
NC(=O)[C@H](O)[C@@H](N)CC1CCC1	72232749	UTALHROEBHXMFG-NKWVEPMBSA-N	172.228	-0.650	0	50	ABAA	in-vitro
CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	101188177	SVXGVAQSQSAJHE-NGJRWZKOSA-N	193.202	-0.055	0	50	ABAA	
CCc1c[nH]c(=O)[nH]c1=O	402892	RHIULBJJKFDJPR-UHFFFAOYSA-N	140.142	-0.374	0	50	ABAA	biogenic,in-vitro
COCCN1C[C@H](CN)CC1=O	19088180	BZVCHJSYUWBMBO-ZETCQYMHSA-N	172.228	-0.560	0	50	ABAA	in-vitro
CNC(=O)c1cn[nH]c1N	29865936	YBUNJKBHLIWUPV-UHFFFAOYSA-N	140.146	-0.649	0	50	ABAA	in-vitro
CN(CCn1cncn1)CC(C)(C)O	170627031	QJJVTHKLGVMOBL-UHFFFAOYSA-N	198.270	-0.019	0	50	ABAA	
NC[C@@]1(C(=O)O)C[C@@]12CCOC2	212474036	ICPQMZNPGIHLJJ-HTQZYQBOSA-N	171.196	-0.174	0	50	ABAA	
COC1(C)CN(CC(=O)O)C1	306788206	RLZNLTDCSCIJQI-UHFFFAOYSA-N	159.185	-0.208	0	50	ABAA	
COc1cn(O)c(CO)cc1=O	725349434	LOLZKGMCGPGPIN-UHFFFAOYSA-N	171.152	-0.414	0	50	ABAA	
O=C(CN1CCOCC1)N1CC=CC1	910010303	BZDVUCCTYGCOHC-UHFFFAOYSA-N	196.250	-0.283	0	50	ABAA	
Nc1nc(N)c2nc(CO)cnc2n1	39586	CYNARAWTVHQHDI-UHFFFAOYSA-N	192.182	-0.924	0	50	ABAA	biogenic,in-vitro
C[C@H](N)CO	1576782	BKMMTJMQCTUHRP-VKHMYHEASA-N	75.111	-0.674	0	50	ABAA	in-vitro,metabolite
COC(=O)[C@@H](N)CCCN	2556637	AXAVQPASFYJDEM-YFKPBYRVSA-N	146.190	-0.774	0	50	ABAA	in-vitro
C[C@@H](N)C(=O)O	4658556	QNAYBMKLOCPYGJ-UWTATZPHSA-N	89.094	-0.582	0	50	ABAA	endogenous,in-man
NCCC(=O)N1CCOCC1	6681938	WVFZXCIIJBHBAA-UHFFFAOYSA-N	158.201	-0.806	0	50	ABAA	in-vitro
COC(=O)c1cn[nH]n1	16052238	FZXQUCUWEZQIHL-UHFFFAOYSA-N	127.103	-0.409	0	50	ABAA	in-vitro
Nc1ncc2[nH]cnc2n1	18544062	MWBWWFOAEOYUST-UHFFFAOYSA-N	135.130	-0.065	0	50	ABAA	in-vitro
COCCc1nc(CN)no1	19091080	WVLDDGILNJNXDE-UHFFFAOYSA-N	157.173	-0.283	0	50	ABAA	
Nc1nc(C(=O)N2CCCC2)n[nH]1	42383749	CEWVCDVQVZYNDV-UHFFFAOYSA-N	181.199	-0.377	0	50	ABAA	in-vitro
CC1(C)O[C@@H]2[C@@H](CN[C@H]2C(=O)O)O1	146658622	PVWJSZDDAHFTNE-HSUXUTPPSA-N	187.195	-0.437	0	50	ABAA	
CC(=O)N1CC(C#N)C1	149071708	AAQZFAVTUWYUOA-UHFFFAOYSA-N	124.143	-0.012	0	50	ABAA	
CN1CC[C@](O)([C@@H](N)C2CC2)C1	958528364	NVKPRJQLOJYFSM-DTWKUNHWSA-N	170.256	-0.210	0	50	ABAA	
O=C(O)[C@@H]1CCn2c(O)nnc2C1	1535644987	JJTQVDBZMRFIGY-SCSAIBSYSA-N	183.167	-0.369	0	50	ABAA	
CC[C@@H]1CN(C2=NCCN2C)C[C@H]1O	1776004072	MRLIJGXHNDBBMI-RKDXNWHRSA-N	197.282	-0.010	0	50	ABAA	
OCCOCCOCCOCCO	1591820	UWHCKJMYHZGTIT-UHFFFAOYSA-N	194.227	-0.979	0	50	ABAA	in-vitro
c1nc[nH]n1	5943507	NSPMIYGKQJPBQR-UHFFFAOYSA-N	69.067	-0.195	0	50	ABAA	in-vivo
COC(=O)[C@@H]1NCCC[C@@H]1O	14506047	AFGQKANXLJQASF-NTSWFWBYSA-N	159.185	-0.728	0	50	ABAA	in-vitro
Cn1c(=O)oc(=O)c2cccnc21	39240118	LZKPUOAYCKXVLR-UHFFFAOYSA-N	178.147	-0.113	0	50	ABAA	
CC1(N)CC(O)C1	95743127	NJCYYGYIMLSZJS-UHFFFAOYSA-N	101.149	-0.142	0	50	ABAA	
C[C@H]1COC[C@H](CN)O1	144961181	VCXBZBVJDRCQRW-WDSKDSINSA-N	131.175	-0.251	0	50	ABAA	
Nc1cc2c(=O)nc[nH]c2cn1	147013643	HCAURCKTXDJMIQ-UHFFFAOYSA-N	162.152	-0.100	0	50	ABAA	
COC1(OC)CCN(C)C[C@@H]1O	196263816	MBFJHNYFZXUGJV-ZETCQYMHSA-N	175.228	-0.328	0	50	ABAA	
C[C@@H]1CN(C)C[C@H](C(=O)O)O1	219246362	IYZPBYMVNRKYGI-PHDIDXHHSA-N	159.185	-0.210	0	50	ABAA	in-vitro
COC(=O)C[C@H]1CNC[C@@H]1N	259616093	FYQSZFYJLNCNGQ-WDSKDSINSA-N	158.201	-0.904	0	50	ABAA	
O[C@H]1CC[C@H]2CO[C@H]1O2	307575273	IJPZEVCAPJUVHC-ZLUOBGJFSA-N	130.143	-0.117	0	50	ABAA	
C[C@@H](COC=O)OC=O	2584538	DUYOHDPGXMPOKD-YFKPBYRVSA-N	132.115	-0.279	0	50	ABAA	in-vitro
CC[C@H](C[C@@H](N)C(=O)O)C(=O)O	3200683	JPMICTZIAZZHCD-RFZPGFLSSA-N	175.184	-0.101	0	50	ABAA	
Cc1c(C(=O)O)[nH][nH]c1=O	19702776	QWUJNMFVWICHOQ-UHFFFAOYSA-N	142.114	-0.290	0	50	ABAA	
COC(=O)c1cnn(C)n1	39087320	DHEGGJDFEGULIC-UHFFFAOYSA-N	141.130	-0.398	0	50	ABAA	in-vitro
NCCN1Cc2ncccc2C1=O	40449790	BUZPVOFXENVTCE-UHFFFAOYSA-N	177.207	-0.004	0	50	ABAA	
CCN1C[C@H](CO)CC1=O	42383910	IQUCSWPMKAMAQG-ZCFIWIBFSA-N	143.186	-0.153	0	50	ABAA	in-vitro
CN1CC[C@@]2(CO)CNC[C@H]2C1	306482129	ICWXXVXPTLOOLR-IUCAKERBSA-N	170.256	-0.480	0	50	ABAA	
Cn1cncc1C[C@@H](N)C(=O)O	2539727	JDHILDINMRGULE-ZCFIWIBFSA-N	169.184	-0.626	0	50	ABAA	biogenic,in-vitro
CC(C)N1CCN(C(=O)CN)CC1	2599533	XDMDSQSMNHEMBA-UHFFFAOYSA-N	185.271	-0.502	0	50	ABAA	in-vitro
CCOC(=O)C[C@H](O)COC	3074872	CZLSQAQSSBJZIR-LURJTMIESA-N	162.185	-0.053	0	50	ABAA	
CCOC(=O)C(=O)NCCN(C)C	5592101	OKVBADOUJAKPDF-UHFFFAOYSA-N	188.227	-0.773	0	50	ABAA	
Cn1nccc1C(=O)N1CCOCC1	6741311	DQGJUEWCPMAVLY-UHFFFAOYSA-N	195.222	-0.108	0	50	ABAA	
CC(C)(C)[C@H](O)[C@@H](N)C(=O)O	8575937	DREONSBNBZFXLW-RFZPGFLSSA-N	161.201	-0.195	0	50	ABAA	
CNC(=O)CCN1CCN(C)CC1	39115093	RWQWPMIHFMXJMN-UHFFFAOYSA-N	185.271	-0.630	0	50	ABAA	
O=C(CCCCCO)NCCO	71774182	NRKPYQKEFHRDIW-UHFFFAOYSA-N	175.228	-0.352	0	50	ABAA	
OCC1[C@H]2OCCO[C@H]12	238703505	OYLYYNPFBRCVFB-PHDIDXHHSA-N	130.143	-0.608	0	50	ABAA	
O[C@H]1C[C@H]2CNC[C@H]1C2	238712375	HEZQDMDQUVBDOA-XVMARJQXSA-N	127.187	-0.023	0	50	ABAA	
OC[C@@H]1CCc2nnnn2CC1	307359278	CYLRMVXIQZFBIV-ZCFIWIBFSA-N	168.200	-0.382	0	50	ABAA	
NC[C@]1(CO)COC[C@H]2CCCN21	1535543543	BNHSZQMAMVRWTA-BDAKNGLRSA-N	186.255	-0.829	0	50	ABAA	
CCN1C(=O)N[C@H]2[C@@H]1NC(=O)N2CC	76265	WMMCHYYFMLGMIA-PHDIDXHHSA-N	198.226	-0.271	0	50	ABAA	biogenic
O=C(O)CNC(=O)c1cccnc1	206818	ZBSGKPYXQINNGF-UHFFFAOYSA-N	180.163	-0.104	0	50	ABAA	endogenous,in-man
N[C@@H](Cn1cccn1)C(=O)O	895518	PIGOPELHGLPKLL-YFKPBYRVSA-N	155.157	-0.705	0	50	ABAA	endogenous,in-man
CC(C)(N)CO	1555527	CBTVGIZVANVGBH-UHFFFAOYSA-N	89.138	-0.284	0	50	ABAA	in-vitro
O=C(O)[C@H]1COCN1	4202446	XFZIPCXDWCWTCH-GSVOUGTGSA-N	117.104	-0.983	0	50	ABAA	
CCOC[C@@H](O)CN	4243072	PCXPPKOCUWQETF-YFKPBYRVSA-N	119.164	-0.658	0	50	ABAA	in-vitro
CCc1n[nH]c(CC(=O)O)n1	39281115	BDYOKCOSDFEZDZ-UHFFFAOYSA-N	155.157	-0.006	0	50	ABAA	
Cc1nc([C@H](N)C2(O)CNC2)cn1C	958528638	XXLHKTSUKRRMRM-QMMMGPOBSA-N	196.254	-0.937	0	50	ABAA	
CNCCS(=O)(=O)O	1706239	SUZRRICLUFMAQD-UHFFFAOYSA-N	139.176	-0.906	0	50	ABAA	in-vitro
CCOC(OCC)[C@H](N)C(=O)O	1747081	SMOZTBWWVOUSOG-RXMQYKEDSA-N	177.200	-0.203	0	50	ABAA	
O=[N+]([O-])n1cccn1	2146824	TYNVOQYGXDUHRX-UHFFFAOYSA-N	113.076	-0.077	0	50	ABAA	in-vitro
CC(=O)CNC(C)=O	2528183	SICIPBMLFSQZEQ-UHFFFAOYSA-N	115.132	-0.289	0	50	ABAA	in-vitro
c1cnnnc1	6119179	JYEUMXHLPRZUAT-UHFFFAOYSA-N	81.078	-0.128	0	50	ABAA	in-vitro
Cn1nc(N)cc1C(=O)O	12357796	UYTYLLQCQDBCDW-UHFFFAOYSA-N	141.130	-0.300	0	50	ABAA	in-vitro
Cn1nc([C@@H]2CCCN2)nc1N	128313159	RNJFPLPJNNUIGM-YFKPBYRVSA-N	167.216	-0.178	0	50	ABAA	
NC(=O)[C@H]1CNC[C@@H]1C(F)(F)F	215325996	NMZWAHNQJOBUEX-IMJSIDKUSA-N	182.145	-0.130	0	50	ABAA	
O=C1NC[C@H](O)C12CC2	1857783117	RIPPQRPFJXEUCC-BYPYZUCNSA-N	127.143	-0.743	0	50	ABAA	
CN(C)C(=O)CCCS(=O)(=O)O	1857796577	GWJBRMHCOGKENV-UHFFFAOYSA-N	195.240	-0.257	0	50	ABAA	
C=CC(=O)NC[C@H]1CCN(C)C1=O	1875367356	KZLOVCYRTXYQFA-SSDOTTSWSA-N	182.223	-0.233	0	50	ABAA	
C=CNC=O	2572121	ZQXSMRAEXCEDJD-UHFFFAOYSA-N	71.079	-0.124	0	50	ABAA	
COC(=O)CC[C@H](N)C(=O)OC	19594553	YEJSPQZHMWGIGP-YFKPBYRVSA-N	175.184	-0.560	0	50	ABAA	biogenic,in-vitro
CN1CC[C@H](C(=O)O)CC1=O	20281327	FQRTVGXATBBMPJ-YFKPBYRVSA-N	157.169	-0.061	0	50	ABAA	in-vitro
NC(=O)N1CCC[C@@H]1CO	34333545	DLKMVGSBOOTVRL-RXMQYKEDSA-N	144.174	-0.478	0	50	ABAA	
NC(=O)c1ccnnc1	91352887	GEBGCSXVYUDDPU-UHFFFAOYSA-N	123.115	-0.425	0	50	ABAA	in-vitro
CO[C@]1(C(=O)O)CCNC1	146962997	HBJJGJFQUKZIPN-ZCFIWIBFSA-N	145.158	-0.551	0	50	ABAA	
O=C1NS(=O)(=O)[C@@H]2CC[C@H]12	1857783959	VJXHOWIHFKURNF-IUYQGCFVSA-N	161.182	-0.775	0	50	ABAA	
CC(C)Cn1c(N)cc(=O)[nH]c1=O	399842	QTAYOSNLQPIPFG-UHFFFAOYSA-N	183.211	-0.225	0	50	ABAA	in-vitro
C[C@@H](F)[C@@H](N)C(=O)O	1556414	HJVQOHDATXHIJL-PWNYCUMCSA-N	121.111	-0.244	0	50	ABAA	in-vitro
COC(CO)OC	2510131	NYPNCQTUZYWFGG-UHFFFAOYSA-N	106.121	-0.402	0	50	ABAA	in-vitro
O=c1[nH]cc(N2CCCC2)c(=O)[nH]1	6219578	HBJJLNSESHZUJE-UHFFFAOYSA-N	181.195	-0.337	0	50	ABAA	
Cc1nc2c(c(=O)[nH]1)CCNCC2	19286452	DJXOCPHFYNUINN-UHFFFAOYSA-N	179.223	-0.233	0	50	ABAA	
Cc1nc(=O)cc(CC(=O)O)[nH]1	21948233	YMCAGFVUHPRWLF-UHFFFAOYSA-N	168.152	-0.295	0	50	ABAA	
COc1ncc(F)c(NN)n1	22013414	CWCLTMYHVXUXDW-UHFFFAOYSA-N	158.136	-0.090	0	50	ABAA	in-vitro
CCN1CC(O)C1	34161147	ZMXWVFGREWGXIE-UHFFFAOYSA-N	101.149	-0.317	0	50	ABAA	in-vitro
NC(=O)c1cccn1N	38809839	WXHLTDFUEACLBE-UHFFFAOYSA-N	125.131	-0.699	0	50	ABAA	in-vitro
O=C(CO)N1CCC[C@@]2(CCNC2)C1	67490099	WLLKNEWSSQFMDI-JTQLQIEISA-N	198.266	-0.419	0	50	ABAA	
O=c1[nH]c2c(c(=O)[nH]1)COCC2	84123103	RTOCALLBHPIPEX-UHFFFAOYSA-N	168.152	-0.864	0	50	ABAA	in-vitro
N=C(N)[S@@](=O)O	94437827	FYOWZTWVYZOZSI-UHFFFAOYSA-N	108.122	-0.898	0	50	ABAA	in-vitro,metabolite
CC(C)CN1CCO[C@@H](C(N)=O)C1	95494746	AUADOWBHUNFPAM-MRVPVSSYSA-N	186.255	-0.172	0	50	ABAA	
CN1CCN(C2COC2)CC1	225464454	ARSFCJSNOPPWDH-UHFFFAOYSA-N	156.229	-0.367	0	50	ABAA	
OC1CCNCC1	388185	HDOWRFHMPULYOA-UHFFFAOYSA-N	101.149	-0.269	0	50	ABAA	in-vitro
C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O	4038298	FELJDCNGZFDUNR-WDSKDSINSA-N	186.211	-0.672	0	50	ABAA	endogenous,in-man
O=C(O)c1c[nH]c(O)n1	6667673	XJSWLMGZMRUNLP-UHFFFAOYSA-N	128.087	-0.187	0	50	ABAA	
C[C@@H](C(=O)O)[C@H](O)C(=O)O	13517679	NPYQJIHHTGFBLN-GBXIJSLDSA-N	148.114	-0.847	0	50	ABAA	in-vitro
CC(=O)N[C@H](C)CC(=O)O	19092050	GONZZHIQIZBCNK-SCSAIBSYSA-N	145.158	-0.014	0	50	ABAA	in-vitro
NC(=O)c1cccc(N)c1N	21987655	NAWJZCSEYBQUGY-UHFFFAOYSA-N	151.169	-0.050	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNCC[C@@H]1O	38532504	KQOGWNKGUKQZHP-RITPCOANSA-N	159.185	-0.870	0	50	ABAA	in-vitro
CC(=O)N1CC[C@@H](N)C1	42684330	QTFVAHXVSVHNQR-ZCFIWIBFSA-N	128.175	-0.434	0	50	ABAA	in-vitro
NS(=O)(=O)c1nccnc1Cl	141468606	HSLJRWQPNZGVHN-UHFFFAOYSA-N	193.615	-0.223	0	50	ABAA	
C[C@@]1(CO)COC(=O)C1	145241326	QYXNYUCNIBVLMH-ZCFIWIBFSA-N	130.143	-0.068	0	50	ABAA	
N[C@H](CF)C(=O)O	1529483	UYTSRQMXRROFPU-UWTATZPHSA-N	107.084	-0.632	0	50	ABAA	in-man
CC(C)(C)C(=O)NC(=S)NN	8698490	SOKSVAKOWUDYET-UHFFFAOYSA-N	175.257	-0.103	0	50	ABAA	in-vitro
NNc1ccncc1S(N)(=O)=O	39054028	PTRSDYFZXIJRKG-UHFFFAOYSA-N	188.212	-0.985	0	50	ABAA	in-vivo
CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	169490847	UFLZCUBVWZZTQZ-GBNDHIKLSA-N	179.175	-0.445	0	50	ABAA	
O[C@]1(C(F)(F)F)CNCCOC1	247960330	DDSRPBDHZNBVDW-RXMQYKEDSA-N	185.145	-0.100	0	50	ABAA	
O=S1(=O)N=C2CCNCC2=CN1	725343537	WWBGKXSDIZLAHZ-UHFFFAOYSA-N	187.224	-0.847	0	50	ABAA	
O[C@@H]1CSc2ncnn2C1	219960	NNHMIDOBNAGCQL-BYPYZUCNSA-N	157.198	-0.255	0	50	ABAA	
CCN[C@H]1CCS(=O)(=O)C1	3866028	BNVNYCSJNTUPFM-LURJTMIESA-N	163.242	-0.217	0	50	ABAA	in-vitro
Cn1cnc(CO)c1	3880803	NLEAEGDBKRBJAP-UHFFFAOYSA-N	112.132	-0.088	0	50	ABAA	in-vitro
CS(=O)(=O)CCCN	14593757	QUYFSHOLLKVPGX-UHFFFAOYSA-N	137.204	-0.620	0	50	ABAA	in-vitro
CO[C@@H]1C[C@H](O)[C@@H](CO)O1	14962938	NVGJZDFWPSOTHM-JKUQZMGJSA-N	148.158	-0.899	0	50	ABAA	biogenic,in-vitro
Cn1cnnc1CCN	14987633	OUROGIJRFJQLAW-UHFFFAOYSA-N	126.163	-0.684	0	50	ABAA	in-vitro
O=C1NC[C@H](CO)O1	36757552	LSYOFPBORRARMF-GSVOUGTGSA-N	117.104	-0.913	0	50	ABAA	in-vitro
COC1=C(OC)NS(=O)N1	149044903	ULUFYQYYIRUJJU-UHFFFAOYSA-N	164.186	-0.823	0	50	ABAA	
COC[C@]1(C(=O)O)CCNC1	157383028	UUNNQLNQGNNXKE-ZETCQYMHSA-N	159.185	-0.303	0	50	ABAA	
Cc1cc(=O)nc(NC(N)=S)[nH]1	196128408	ZZCAKQDBKKNOIN-UHFFFAOYSA-N	184.224	-0.266	0	50	ABAA	
COC(=O)C1(N)CC(OC)C1	234642690	BPPGGKXAUDLITJ-UHFFFAOYSA-N	159.185	-0.334	0	50	ABAA	
CNC(=O)OCCO	1726571	SCSYMLCLRSCCAE-UHFFFAOYSA-N	119.120	-0.665	0	50	ABAA	in-vitro
COCCCNC(=O)[C@H](C)N	11957355	YJORKINYTHGQDF-LURJTMIESA-N	160.217	-0.514	0	50	ABAA	
COc1n[nH]c(N)c1C(N)=O	12505950	IYCFIZNNSUHJFR-UHFFFAOYSA-N	156.145	-0.901	0	50	ABAA	in-vitro
N=C(N)SCCCS(=O)(=O)O	19943462	MQLJIOAPXLAGAP-UHFFFAOYSA-N	198.269	-0.109	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CC(Br)=NO1	30678695	NVMBOQJWLFNIMK-REOHCLBHSA-N	193.000	-0.031	0	50	ABAA	in-vitro
CN1CC[C@@]2(CNCCO2)C1	82406240	IRLNDDLUYKWEHC-MRVPVSSYSA-N	156.229	-0.320	0	50	ABAA	
O=C(O)C[C@H]1OB(O)c2ccccc21	170019875	ZJBJWSMUEYQHQD-MRVPVSSYSA-N	191.979	-0.080	0	50	ABAA	in-vitro
COC[C@H](N)[C@]1(O)CCOC1(C)C	958527698	DXFKFWJHTZFENG-IONNQARKSA-N	189.255	-0.110	0	50	ABAA	
O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1	391118	UKZDIMBDWHZXOK-FONMRSAGSA-N	174.108	-0.913	0	50	ABAA	in-vitro
COC(=O)c1cc(=O)[nH]cn1	4715089	NRASTPGFHWCZFA-UHFFFAOYSA-N	154.125	-0.444	0	50	ABAA	in-vitro
CO[C@@H]1CCCNC1=O	40448238	KCQXYISBJUBSAD-RXMQYKEDSA-N	129.159	-0.089	0	50	ABAA	in-vitro
O=C1NCCc2n[nH]cc21	143978340	QHDCTQWMEIYFHL-UHFFFAOYSA-N	137.142	-0.304	0	50	ABAA	
N[C@H]1CCc2nnc(O)cc2C1	409423104	OVHSCOGWMFVMOJ-LURJTMIESA-N	165.196	-0.002	0	50	ABAA	
C=CC(=O)NCc1nc([C@@H](C)O)n[nH]1	1875374889	INMXNIKXEMCOKV-RXMQYKEDSA-N	196.210	-0.340	0	50	ABAA	
O=C(O)c1cc2n(n1)C[C@@H](O)CO2	1875376096	ZMHWSEBRJCEKOO-SCSAIBSYSA-N	184.151	-0.665	0	50	ABAA	
C=Cc1c[nH]c(=O)[nH]c1=O	16359	ZRYZBEQILKESAW-UHFFFAOYSA-N	138.126	-0.294	0	50	ABAA	in-vitro
N[C@H](C[C@H](F)C(=O)O)C(=O)O	2169443	JPSHPWJJSVEEAX-STHAYSLISA-N	165.120	-0.789	0	50	ABAA	in-vitro
C1O[C@H]2CN[C@@H]1C2	12362977	DIQOUXNTSMWQSA-RFZPGFLSSA-N	99.133	-0.253	0	50	ABAA	
CN1CCO[C@@H](C(N)=S)C1	14807317	YFDDUHUGDQGEAN-RXMQYKEDSA-N	160.242	-0.397	0	50	ABAA	in-vitro
C[C@@H]1CC(=O)N(C)N1	34121209	GTYIOKFAHJURRV-SCSAIBSYSA-N	114.148	-0.258	0	50	ABAA	in-vitro
COC(=O)CC[S@@](=O)OC	96028552	ICVWDVJMTCWVRQ-SNVBAGLBSA-N	166.198	-0.140	0	50	ABAA	
C[C@H]1CCNC(=O)[C@@H]1CN	217544845	JLTBFWJFUPCCMJ-NTSWFWBYSA-N	142.202	-0.283	0	50	ABAA	
NC1CC2(CCNC2=O)C1	675077807	IXOAVPNFUUDKLB-UHFFFAOYSA-N	140.186	-0.386	0	50	ABAA	
O=C1NC(=O)c2ncccc21	334954	ZRKGTINFVOLLNT-UHFFFAOYSA-N	148.121	-0.035	0	50	ABAA	in-vitro
COC(=O)[C@@H](C)NC(C)=O	402100	FQGVVDYNRHNTCK-SCSAIBSYSA-N	145.158	-0.316	0	50	ABAA	in-vitro
OC[C@@H](O)CF	2046331	PQDNJBQKAXAXBQ-VKHMYHEASA-N	94.085	-0.691	0	50	ABAA	in-vitro
O=C(O)COC[C@@H]1CCCN1	59805927	XKWHMSPACVTMTA-LURJTMIESA-N	159.185	-0.160	0	50	ABAA	in-vitro
N[C@H]1CON(CC(F)(F)F)C1=O	117768722	NZUGGTIAEZIRAB-VKHMYHEASA-N	184.117	-0.350	0	50	ABAA	
OC[C@@H](O)CN1CC[C@H](F)C1	689909078	LYXWLENKYPBWKZ-BQBZGAKWSA-N	163.192	-0.617	0	50	ABAA	
NCCNC(=O)c1ccco1	4476154	QJEGPDSCLYKTNP-UHFFFAOYSA-N	154.169	-0.032	0	50	ABAA	in-vitro
Cn1cnnc1SCCN	19087795	VJDWAEVSQZZGCP-UHFFFAOYSA-N	158.230	-0.134	0	50	ABAA	in-vitro
C[C@@H]1CCNC[C@@H]1O	72231402	HJZMLEOVXMKSOU-RITPCOANSA-N	115.176	-0.023	0	50	ABAA	in-vitro
COC(=O)CCc1n[nH]c(=O)[nH]1	79124091	CLEQRSHTWUEVSF-UHFFFAOYSA-N	171.156	-0.796	0	50	ABAA	
O[C@H]1C[C@H]2COC[C@@H](C1)N2	104717183	IUHWZWAXYRQGIR-KVSKUHBBSA-N	143.186	-0.502	0	50	ABAA	
CCn1c(N)cc(=O)n(CC)c1=O	394471	WPEWOBMDJKQYJK-UHFFFAOYSA-N	183.211	-0.368	0	50	ABAA	in-vitro
CCOC(=O)CC(=O)NC	21985927	VWTRXRCWWIJCCQ-UHFFFAOYSA-N	145.158	-0.314	0	50	ABAA	
CC(C)(C)OC(=O)C[C@H](N)C(N)=O	71257054	HSLAXUQCLAYCPA-YFKPBYRVSA-N	188.227	-0.469	0	50	ABAA	
Cc1ncc2n1CCNC2=O	200312514	DAIFDOQXXYPIFM-UHFFFAOYSA-N	151.169	-0.065	0	50	ABAA	
CO[C@]1(C(=O)O)CCCNC1	212069254	FSFVPMNWRXWURG-SSDOTTSWSA-N	159.185	-0.160	0	50	ABAA	
O=C1O[C@H]2CNCC[C@H]2O1	1535643792	NTOJWHDZDGQWAD-UHNVWZDZSA-N	143.142	-0.116	0	50	ABAA	
CCOC(=O)CC(=N)N	1433236	HSDKTLKBDJXJQU-UHFFFAOYSA-N	130.147	-0.124	0	50	ABAA	in-vitro
COc1nc(N)nc2[nH]cnc12	4770610	BXJHWYVXLGLDMZ-UHFFFAOYSA-N	165.156	-0.056	0	50	ABAA	in-vitro
CCOC(=O)C(N)=S	5828397	YMBMCMOZIGSBOA-UHFFFAOYSA-N	133.172	-0.164	0	50	ABAA	in-vitro
COC(=O)c1ncn(C)c1C(=O)OC	32206853	TVVHWULPVQHJLF-UHFFFAOYSA-N	198.178	-0.007	0	50	ABAA	in-vitro
CO[C@@H]1CCOC[C@H]1N	82411052	CAPZKZHBGFNBHL-PHDIDXHHSA-N	131.175	-0.251	0	50	ABAA	
O=C(O)c1ccc(-n2cnnn2)cn1	128396074	JZBXKGRNDXEWGW-UHFFFAOYSA-N	191.150	-0.245	0	50	ABAA	in-vitro
C[C@]1([C@@H]2CCCO2)NC(=O)NC1=O	168248465	HGXBGKGIQWSQNS-YLWLKBPMSA-N	184.195	-0.237	0	50	ABAA	
C[C@@H](CC#N)[C@@H](N)C(=O)O	207031110	JVHHJLZSNDAQRJ-CRCLSJGQSA-N	142.158	-0.052	0	50	ABAA	
O=S1(=O)CC[C@@H]2CNC[C@@H]2C1	257832976	KGGKRJVWAUQRLW-RNFRBKRXSA-N	175.253	-0.360	0	50	ABAA	
CC1(C)NC(=O)NC[C@H]1O	1857783400	LPERGLUHHTWJJC-SCSAIBSYSA-N	144.174	-0.561	0	50	ABAA	
Nc1ncc(C=O)cn1	249481	DPOYRRAYGKTRAU-UHFFFAOYSA-N	123.115	-0.129	0	50	ABAA	in-vitro
CC(=O)c1cn(C)c(=O)n(C)c1=O	477510	BHNGDTRJOOFYCP-UHFFFAOYSA-N	182.179	-0.713	0	50	ABAA	
O=C1NC[C@@H]2CCNC[C@H]12	20442530	SXNMNJGBKPGDPH-WDSKDSINSA-N	140.186	-0.658	0	50	ABAA	in-vitro
CNCCN1CCOCC1	23093598	WWXPJKGWWPWBTB-UHFFFAOYSA-N	144.218	-0.462	0	50	ABAA	in-vitro
COC(=O)[C@@H](N)[C@@H]1CCOC1	37459775	XDLVWDYDERUGBS-RITPCOANSA-N	159.185	-0.477	0	50	ABAA	
N[C@@H]1CCCC(=O)NC1	83267409	BLMHNICOGJORAM-RXMQYKEDSA-N	128.175	-0.386	0	50	ABAA	in-vitro
Cn1ncc(C=O)cc1=O	139691787	CQNHSZODMVJXDJ-UHFFFAOYSA-N	138.126	-0.407	0	50	ABAA	
O=C(O)C1=NO[C@@H]2COC[C@H]12	1775955204	DYINAZKBJYXZOO-IUYQGCFVSA-N	157.125	-0.528	0	50	ABAA	
COC(=O)C[C@H](C)N	7989017	SJQZRROQIBFBPS-BYPYZUCNSA-N	117.148	-0.103	0	50	ABAA	biogenic,in-vitro
CNC=O	8214610	ATHHXGZTWNVVOU-UHFFFAOYSA-N	59.068	-0.638	0	50	ABAA	endogenous,in-man
O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O	100030812	GXEKYRXVRROBEV-KAZBKCHUSA-N	186.163	-0.051	0	50	ABAA	biogenic,in-vitro
O=C1C=C[S@](=O)N1	245253730	LWNDAXPMQFGCEB-ZETCQYMHSA-N	117.129	-0.706	0	50	ABAA	
C=CC(=O)N[C@@H]1[C@H]2COC[C@H]21	863970841	WEPHSTMDLJXMMC-BDINMYNLSA-N	153.181	-0.067	0	50	ABAA	
O=C(O)[C@@H]1COC[C@]2(CCNC2)O1	1857783501	UEYIJIWWCHUGJK-POYBYMJQSA-N	187.195	-0.782	0	50	ABAA	
NCC1CCNCC1	157589	LTEKQAPRXFBRNN-UHFFFAOYSA-N	114.192	-0.055	0	50	ABAA	
CN[C@@H]1CCOC1	20418296	LQVZUXUQGFIYEK-RXMQYKEDSA-N	101.149	-0.005	0	50	ABAA	in-vitro
COC(=O)CN1CCN(C)CC1	23253656	LGFZMXDFNYFURS-UHFFFAOYSA-N	172.228	-0.593	0	50	ABAA	in-vitro
O=C(O)[C@@H](O)CCn1cncn1	724500289	WDWVFUCLVQGANO-YFKPBYRVSA-N	171.156	-0.886	0	50	ABAA	
CN1[C@@](C)(CN)CCS1(=O)=O	1772715650	DTLNGWXFYNMYSN-ZCFIWIBFSA-N	178.257	-0.631	0	50	ABAA	
N[C@@]1(C(=O)O)C[C@@H](O)C12CCC2	1857529570	FPRKZYXRXCWICT-SVGQVSJJSA-N	171.196	-0.297	0	50	ABAA	
C[C@H]1CNC(=O)CCN1	19090848	DBRLJBXYPHFHLD-YFKPBYRVSA-N	128.175	-0.516	0	50	ABAA	in-vitro
COC(=O)[C@H]1NC[C@H]2C[C@H]21	39087298	XRILGDCLXWSSHU-PBXRRBTRSA-N	141.170	-0.233	0	50	ABAA	in-vitro
COC(=O)C[C@@H]1CNC[C@H]1O	215533700	JAAYHHGVUNISRC-PHDIDXHHSA-N	159.185	-0.870	0	50	ABAA	
C=CC(=O)N1CC(C)(C(N)=O)C1	863970389	GVBBUGUPTQMCOT-UHFFFAOYSA-N	168.196	-0.494	0	50	ABAA	
COC(=O)C(C)C(=O)OC	389613	LRBPFPZTIZSOGG-UHFFFAOYSA-N	146.142	-0.032	0	50	ABAA	
C[C@@H]1OCC[C@H](O)[C@@H]1O	13546690	UXUFMKFUJJLWKM-HCWXCVPCSA-N	132.159	-0.483	0	50	ABAA	
O=C(O)c1cnc(C(=O)O)nc1	34303198	PIVRLVQKXVLRCA-UHFFFAOYSA-N	168.108	-0.127	0	50	ABAA	
COC(=O)c1ncc(N)cn1	39057688	NYYBCNDGMLXGQQ-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
C[C@H](O)CN(C)[C@@H](C)CO	124540980	BSMNFSOFRLILHX-BQBZGAKWSA-N	147.218	-0.320	0	50	ABAA	
O=C1C[C@@]2(CCOC2)[C@H](C(=O)O)CN1	716266485	DHHFGQBOAKYHLZ-IMTBSYHQSA-N	199.206	-0.386	0	50	ABAA	
OC[C@@H]1CNCC12CCOCC2	1535642238	BIISFEDNPFAAKS-QMMMGPOBSA-N	171.240	-0.005	0	50	ABAA	
O=CC(=O)O	4658554	HHLFWLYXYJOTON-UHFFFAOYSA-N	74.035	-0.730	0	50	ABAA	endogenous,in-man
NS(=O)(=O)N1CCCC1	20255478	LPPOVVJDAVMOET-UHFFFAOYSA-N	150.203	-0.714	0	50	ABAA	in-vitro
OCCCN1CCNCC1	21986579	LWEOFVINMVZGAS-UHFFFAOYSA-N	144.218	-0.726	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CNC[C@H](O)C1	42684532	IRFBFQHDDSNPRY-RNFRBKRXSA-N	173.212	-0.480	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CN(C)CCN1C	95496158	RRXUQLWWJFBPKT-MRVPVSSYSA-N	186.255	-0.205	0	50	ABAA	in-vitro
O=C1CN(C(=O)C(F)(F)F)C1	170618889	NWGKTFLTBNWJIJ-UHFFFAOYSA-N	167.086	-0.040	0	50	ABAA	in-vitro
COC(=O)[C@H]1CN[C@@H]1C	238333672	DGZOSYINTXQHTD-UHNVWZDZSA-N	129.159	-0.233	0	50	ABAA	
C=CC(=O)N1CCNC(=O)C[C@H]1C	575560171	RZKIJQSEQQWTDC-SSDOTTSWSA-N	182.223	-0.091	0	50	ABAA	
CN1CC[C@]2(CNC(=O)C2)C1=O	601014832	YBWPODIVMWTOEL-QMMMGPOBSA-N	168.196	-0.645	0	50	ABAA	
NCCCN1CCC(C(N)=O)CC1	13564823	SZYRASLRZWJIEC-UHFFFAOYSA-N	185.271	-0.468	0	50	ABAA	in-vitro
Cn1nc(O)c(=O)[nH]c1=S	16696639	UMWWHOXOVPIGFD-UHFFFAOYSA-N	159.170	-0.457	0	50	ABAA	in-vitro
NC(=O)c1ccc(C(=O)O)cn1	19507535	JFCICVDKSOXXCF-UHFFFAOYSA-N	166.136	-0.121	0	50	ABAA	in-vitro
CN(C)CCN1CC[C@H](CO)C1	95201962	BWFCUVKILVMKLR-VIFPVBQESA-N	172.272	-0.138	0	50	ABAA	in-vitro
CC[C@](C)(CN)C(N)=O	136096335	BNPZINBKKBJOCV-ZCFIWIBFSA-N	130.191	-0.153	0	50	ABAA	
CNC(=O)[C@@H](CN)C(F)(F)F	685946825	ODCLAEDJVNRTMA-GSVOUGTGSA-N	170.134	-0.130	0	50	ABAA	
OC[C@H](O)CF	1577577	PQDNJBQKAXAXBQ-GSVOUGTGSA-N	94.085	-0.691	0	50	ABAA	in-vitro
O=C(O)CN1C(=O)CCC1=O	1688945	ZQBWYXZRSMMISZ-UHFFFAOYSA-N	157.125	-0.780	0	50	ABAA	in-vitro
CCNC(=O)[C@@H]1CCCN1	4899796	KACAMSDOZKVKNP-LURJTMIESA-N	142.202	-0.126	0	50	ABAA	in-vitro
CN(C)C(N)=S	5688714	ZQGWBPQBZHMUFG-UHFFFAOYSA-N	104.178	-0.208	0	50	ABAA	in-vitro
Nc1ncc2c(n1)CNC2	18531314	BNKWCEZPRJODQK-UHFFFAOYSA-N	136.158	-0.338	0	50	ABAA	in-vitro
CN1CCN(S(C)(=O)=O)CC1	19973452	YDOGEBDDNZDNJY-UHFFFAOYSA-N	178.257	-0.807	0	50	ABAA	
O=C(O)C[C@@H]1CNCCN1	20357844	VGEOCVZKPBSYQC-RXMQYKEDSA-N	144.174	-0.978	0	50	ABAA	in-vitro
O=C(O)/C=C\C(=O)N1CCOCC1	31623576	FCTFTKXWJQFGLI-UPHRSURJSA-N	185.179	-0.514	0	50	ABAA	in-vitro
CCOC(=O)c1cnn(C)c1C(N)=O	75847559	XPBLRFVLSZIMHA-UHFFFAOYSA-N	197.194	-0.304	0	50	ABAA	
Nc1nnc(N2CCNCC2)o1	214868636	MURVKXUZMZHQSG-UHFFFAOYSA-N	169.188	-0.939	0	50	ABAA	
COC(=O)[C@@H]1CN[C@H]1C	238341869	DGZOSYINTXQHTD-CRCLSJGQSA-N	129.159	-0.233	0	50	ABAA	
CN[C@H](C(=O)O)c1cnn(C)n1	306340361	YQOOYKCGRFOIBK-YFKPBYRVSA-N	170.172	-0.840	0	50	ABAA	
O[C@]1(C[C@H]2CO2)CCOC1	575537011	MFOUOEDGJVAODX-BQBZGAKWSA-N	144.170	-0.073	0	50	ABAA	
Nc1ccn([C@H]2CCNC2=O)n1	575565346	NXUQLVSEPXWCHV-YFKPBYRVSA-N	166.184	-0.474	0	50	ABAA	
O[C@@H]1CNC[C@H]1Cc1cnccn1	714670802	ALASTHXIMKHHPC-VXNVDRBHSA-N	179.223	-0.401	0	50	ABAA	
NC1CC(n2cncn2)C1	1772717236	KDZIAAVAILTOJE-UHFFFAOYSA-N	138.174	-0.060	0	50	ABAA	
C[C@@H]1O[C@H]1CO	1666449	QQHZNUPEBVRUFO-IMJSIDKUSA-N	88.106	-0.234	0	50	ABAA	in-vitro
CC(C)(CN)C(N)=O	22013350	HKQZJXVIXAPOPZ-UHFFFAOYSA-N	116.164	-0.543	0	50	ABAA	in-vitro
CC(C)(C)OC(=O)N[C@H](O)C(=O)O	39091150	IJGAMYCKTKUVDY-SCSAIBSYSA-N	191.183	-0.086	0	50	ABAA	
NC(=O)c1cnoc1N	39119943	BQEXBKQAUDVIGC-UHFFFAOYSA-N	127.103	-0.644	0	50	ABAA	
COC(=O)[C@@H]1COC(C)(C)CN1	44138518	HIOMIOFBGFGDHW-LURJTMIESA-N	173.212	-0.074	0	50	ABAA	in-vitro
CNC1(C)COC1	76570063	XAEZCKXASAEYST-UHFFFAOYSA-N	101.149	-0.005	0	50	ABAA	in-vitro
O=S1(=O)C[C@@H]2O[C@H]2C1	100021617	SZAIAWVGWTXVMB-IMJSIDKUSA-N	134.156	-0.818	0	50	ABAA	
CC[C@@H]1CN2C[C@H](O)C[C@@H]2CN1	205361765	YAUJHLJFKCJEDH-IWSPIJDZSA-N	170.256	-0.197	0	50	ABAA	
Cn1ccc(N2CCNC2=O)n1	221498348	ZYVWBSUQBNHQHE-UHFFFAOYSA-N	166.184	-0.050	0	50	ABAA	
O=S(=O)(C(F)F)[C@@H]1CCNC1	1875391516	NIMFUQFPRBCXNT-SCSAIBSYSA-N	185.195	-0.014	0	50	ABAA	
N=C1NC(=O)C[C@H](C(=O)O)S1	5142902	VVWUMKXFIHHFOT-UWTATZPHSA-N	174.181	-0.373	0	50	ABAA	in-vitro
Cc1cnc(N)c(=O)[nH]1	34477988	YVGTVIOWXKGPRN-UHFFFAOYSA-N	125.131	-0.339	0	50	ABAA	
N[C@@H]1CNCC12CC2	36458495	VBTBUCYRQSUCCE-RXMQYKEDSA-N	112.176	-0.303	0	50	ABAA	in-vitro
COC(=O)c1nn(C)nc1C(=O)O	117559809	OYNVOGGLMYITMM-UHFFFAOYSA-N	185.139	-0.700	0	50	ABAA	
CS(=O)(=O)c1ncc(F)c(N)n1	117838065	RCUFOQUJXZMEBC-UHFFFAOYSA-N	191.187	-0.399	0	50	ABAA	
O=C(O)[C@H]1CN2CC3CC2(CO1)C3	585139471	NCYZTCDXDVNMAT-KDIYEYIXSA-N	183.207	-0.066	0	50	ABAA	
COC[C@@H](N)[C@]1(O)CCSC1	958528527	PTHRLMNPSHVOMY-RQJHMYQMSA-N	177.269	-0.172	0	50	ABAA	
CC[C@H](C(=O)O)[C@@H](O)C(=O)O	901205	JUCRENBZZQKFGK-IUYQGCFVSA-N	162.141	-0.457	0	50	ABAA	in-vitro
CN[C@@H]1CCS(=O)(=O)C1	3865728	MGNJNMNVFHVRHJ-RXMQYKEDSA-N	149.215	-0.607	0	50	ABAA	in-vitro
C[C@H](NS(C)(=O)=O)C(=O)O	4992801	IVSHKPMKSXBARS-VKHMYHEASA-N	167.186	-0.991	0	50	ABAA	in-vitro
CN1CC[C@@H](N)C1=O	19091034	VZDMTWJWRRUJED-SCSAIBSYSA-N	114.148	-0.824	0	50	ABAA	in-vitro
O=C1CC2(CN1)COC2	45028283	XOEBLSZYSCOXCH-UHFFFAOYSA-N	127.143	-0.477	0	50	ABAA	in-vitro
O=C1NC[C@@]2(CCCNC2)O1	67425219	VKOPTINKXWMLIH-ZETCQYMHSA-N	156.185	-0.152	0	50	ABAA	
C[C@]1(CO)CCNC[C@@H]1O	84310876	XUPQTHWFYBYDBA-NKWVEPMBSA-N	145.202	-0.661	0	50	ABAA	
COC[C@H]1CCCN1N	86040441	BWSIKGOGLDNQBZ-ZCFIWIBFSA-N	130.191	-0.029	0	50	ABAA	in-vitro
C1C[C@H]2CNC[C@H]1N2	100012235	LKDJYZBKCVSODK-WDSKDSINSA-N	112.176	-0.290	0	50	ABAA	
O[C@@H]1CC2(CNC2)n2ccnc21	1772716210	YLMUZOIREUMILU-ZCFIWIBFSA-N	165.196	-0.381	0	50	ABAA	
O=C(O)c1ccn(CO)n1	2537616	OGPOFIOGUMQLPN-UHFFFAOYSA-N	142.114	-0.469	0	50	ABAA	in-vitro
CC(C)[C@@](C)(N)C(N)=O	2583368	YCPQUHCGFDFLSI-ZCFIWIBFSA-N	130.191	-0.155	0	50	ABAA	in-vitro
Cc1[nH]c2nc(N)nn2c(=O)c1C	4741929	VFXLDXXGTGVXAX-UHFFFAOYSA-N	179.183	-0.383	0	50	ABAA	in-vitro
CCOC1CNC1	44137095	MIGAFYXADJBZDV-UHFFFAOYSA-N	101.149	-0.005	0	50	ABAA	in-vitro
C[C@]1(CO)CCNC[C@H]1O	84310885	XUPQTHWFYBYDBA-RNFRBKRXSA-N	145.202	-0.661	0	50	ABAA	
N[C@H]1C[C@H](N)C1	102200108	UYLSVYARXBFEKV-ZXZARUISSA-N	86.138	-0.565	0	50	ABAA	
COC(=O)c1cc(N)cnn1	259815225	ABOWKWDDOJRECS-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	
OC[C@H]1NCCn2nccc21	1857781124	NBPLTTYVAHCBCP-ZCFIWIBFSA-N	153.185	-0.480	0	50	ABAA	
CCN=c1[nH]nc(C(=O)NC2CC2)o1	1875281946	GLPAGZAHTLCFQB-UHFFFAOYSA-N	196.210	-0.185	0	50	ABAA	
Cn1ccc(N)nc1=O	966672	HWPZZUQOWRWFDB-UHFFFAOYSA-N	125.131	-0.638	0	50	ABAA	in-vivo
CCOC(=O)C[C@H](O)C(=O)OCC	2036909	VKNUORWMCINMRB-LURJTMIESA-N	190.195	-0.136	0	50	ABAA	endogenous,in-man
O=C(O)c1ccc2nncn2n1	38889924	MKKUXSHZWHEBCW-UHFFFAOYSA-N	164.124	-0.178	0	50	ABAA	
O=C1CNC1	39711842	XPRVSYXHPUYSGF-UHFFFAOYSA-N	71.079	-0.841	0	50	ABAA	in-vitro
CC[C@](O)(CN)CCCO	42384213	MHIVVBANGQHOKC-SSDOTTSWSA-N	147.218	-0.141	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNCc2ccnn2C1	1772715531	LQJAOJSPYZPAOC-SSDOTTSWSA-N	195.222	-0.225	0	50	ABAA	
CC(=O)N[C@@H](C)C(=O)O	114134	KTHDTJVBEPMMGL-VKHMYHEASA-N	131.131	-0.404	0	50	ABAA	endogenous,in-man
Cn1cnc(S(N)(=O)=O)c1	1038936	QBJSSOBNVYDCDQ-UHFFFAOYSA-N	161.186	-0.933	0	50	ABAA	in-vitro
CC1(C)O[C@H]2C(=O)O[C@H](CO)[C@H]2O1	1081162	NHHKFJCWLPPNCN-HSUXUTPPSA-N	188.179	-0.576	0	50	ABAA	in-vitro
Nc1cc(S)[nH]c(=O)n1	2172674	DICDUABQXBWBLE-UHFFFAOYSA-N	143.171	-0.359	0	50	ABAA	
OCC1(CO)CC1	2565716	YAINYZJQSQEGND-UHFFFAOYSA-N	102.133	-0.249	0	50	ABAA	in-vitro
Cn1ncc2c(=O)[nH]cnc21	18166871	CDJQIJFWTUEUFF-UHFFFAOYSA-N	150.141	-0.343	0	50	ABAA	in-vitro
CCNCCNC	19365686	MXJYVLYENVWKQX-UHFFFAOYSA-N	102.181	-0.185	0	50	ABAA	
COC(OC)[C@@H](C)O	32223723	PRAYXKGWSGUXQK-SCSAIBSYSA-N	120.148	-0.014	0	50	ABAA	
NN1CCC(O)CC1	38863528	KEHRVXCBFSPWOH-UHFFFAOYSA-N	116.164	-0.683	0	50	ABAA	
C[C@H]1OCC[C@H]1NCCO	132935875	QXVIKVHWCDFMML-RNFRBKRXSA-N	145.202	-0.254	0	50	ABAA	in-vitro
N[C@@H]1[C@@H]2CCOC[C@@H]12	216532476	MYEVPQZYCDHYFJ-HSUXUTPPSA-N	113.160	-0.020	0	50	ABAA	
O=C1C[C@H]2CN[C@@H](C(=O)O)[C@@H]12	238637935	ZBLSJCPBZMQWSU-OTWZMJIISA-N	155.153	-0.752	0	50	ABAA	
C=CC(=O)NC[C@@H]1CCCC(=O)N1	820437481	MMKGSLPRNRBCSR-ZETCQYMHSA-N	182.223	-0.043	0	50	ABAA	
COC(=O)C[C@H](C)O	388770	LDLDJEAVRNAEBW-BYPYZUCNSA-N	118.132	-0.070	0	50	ABAA	endogenous,in-man
O=C1CN2CCN=C2S1	2576040	BRJBBYOUMVBUMY-UHFFFAOYSA-N	142.183	-0.069	0	50	ABAA	
N[C@H]1C[C@H](O)[C@H](CO)C1	114626602	XZINXOOZVCWXSP-JKUQZMGJSA-N	131.175	-0.923	0	50	ABAA	
C1C[C@@H]2COC[C@@]3(CNCOC3)N2C1	1535639550	MKVKCQDDFRFXNZ-NXEZZACHSA-N	198.266	-0.203	0	50	ABAA	
COC(=O)[C@]1(N)C[C@H](O)C1(C)C	1857780169	PLUCDXSHEYUNGE-YLWLKBPMSA-N	173.212	-0.352	0	50	ABAA	
CNC(=O)c1nn(C)c(C)c1N	1857784157	HGGBVDVRYCODGB-UHFFFAOYSA-N	168.200	-0.330	0	50	ABAA	
CC(=N)N	4897337	OQLZINXFSUDMHM-UHFFFAOYSA-N	58.084	-0.058	0	50	ABAA	in-vitro
CN1CCN(c2n[nH]c(N)n2)CC1	16698066	OGKMRAGLDFHRGA-UHFFFAOYSA-N	182.231	-0.861	0	50	ABAA	in-vitro
CCO[C@H]1COC[C@@H]1N	19093065	DHKFYFFNUUVCHK-WDSKDSINSA-N	131.175	-0.251	0	50	ABAA	in-vitro
Cn1ncc(N2CCNCC2)cc1=O	19093219	JXXVCVQPIYYAEM-UHFFFAOYSA-N	194.238	-0.810	0	50	ABAA	
C[C@]1(N)CCC(=O)NC1=O	34581266	WTOYMYCNCNHMRN-LURJTMIESA-N	142.158	-0.860	0	50	ABAA	in-vitro
O=C1N[C@H]2CCNC[C@@H]2O1	205682033	JCJXPQUDQXMSLG-WHFBIAKZSA-N	142.158	-0.543	0	50	ABAA	
NC[C@@H]1CC[C@@H](C(=O)O)CO1	1857787079	DOUGGARWNOAFBW-RITPCOANSA-N	159.185	-0.175	0	50	ABAA	
NC(=O)c1cccnn1	1700271	DMYLUKNFEYWGCH-UHFFFAOYSA-N	123.115	-0.425	0	50	ABAA	
COCCN1C(=O)C=CC1=O	3885883	ASUGWWOMVNVWAW-UHFFFAOYSA-N	155.153	-0.442	0	50	ABAA	in-vitro
C[C@@H]1CS(=O)(=O)C[C@H]1N	5275399	YYGNWYCWJLWHCR-RFZPGFLSSA-N	149.215	-0.622	0	50	ABAA	
OC[C@@]12CCC[C@@H](CNC1)[C@@H]2O	238695018	LIOULYUJFFQAHH-XHNCKOQMSA-N	171.240	-0.271	0	50	ABAA	
N[C@@H](CO)Cc1c[nH]cn1	388732	ZQISRDCJNBUVMM-RXMQYKEDSA-N	141.174	-0.728	0	50	ABAA	in-vitro
Nc1ncnc(N2CCOCC2)n1	1701973	QEJUSHCHCOTTPE-UHFFFAOYSA-N	181.199	-0.710	0	50	ABAA	in-vitro
CC1(CN)OCCO1	19779168	BVVSUFVLGBJYOR-UHFFFAOYSA-N	117.148	-0.292	0	50	ABAA	in-vitro
CN(C)CCn1nnnc1S	20283546	ODDAWJGQWOGBCX-UHFFFAOYSA-N	173.245	-0.477	0	50	ABAA	in-vitro
COC(=S)NN	34370896	LNWHCOPMPXKPNZ-UHFFFAOYSA-N	106.150	-0.619	0	50	ABAA	in-vitro
CS(=O)(=O)NC1CCC(O)CC1	35115358	YOGRIUMAMGIKTI-UHFFFAOYSA-N	193.268	-0.161	0	50	ABAA	in-vitro
N[C@@H](Cc1cc[n+]([O-])cc1)C(=O)O	44286469	AQCBOZOEFVOFGR-ZETCQYMHSA-N	182.179	-0.726	0	50	ABAA	
CNC(=O)[C@@H]1CCCNC1	4298646	LEEDUUNLCWJQNG-ZCFIWIBFSA-N	142.202	-0.268	0	50	ABAA	in-vitro
CCC(=O)NCCN	5855693	SUYTZMWLZYCZEF-UHFFFAOYSA-N	116.164	-0.529	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNC[C@@H](C(=O)O)C1	72194238	OGVLHCBDMWXAEL-WDSKDSINSA-N	187.195	-0.530	0	50	ABAA	in-vitro
Nc1[nH]nnc1C(=O)N1CCCC1	169821909	ZZNNYUXZAVMJCU-UHFFFAOYSA-N	181.199	-0.377	0	50	ABAA	
COC(=O)[C@H]1NC[C@@H]2C[C@H]12	196323698	XRILGDCLXWSSHU-ZLUOBGJFSA-N	141.170	-0.233	0	50	ABAA	
COC(=O)[C@]1(CO)CCCN1	215151864	QSZPPWBLNJFGIT-SSDOTTSWSA-N	159.185	-0.726	0	50	ABAA	
CC(C)OC[C@H](N)C1(O)COC1	958528959	ZWCGMESXBSGVMN-ZETCQYMHSA-N	175.228	-0.500	0	50	ABAA	
CC(=O)OCCO	1699873	HXDLWJWIAHWIKI-UHFFFAOYSA-N	104.105	-0.458	0	50	ABAA	
c1nnn2c1CO[C@@H]1CNC[C@@H]12	118889227	NBIDLIZADHZXAD-NKWVEPMBSA-N	166.184	-0.679	0	50	ABAA	
C=CC(=O)N[C@@H](C)c1nnnn1C	1356519307	BBBJQMLGLWRLCR-YFKPBYRVSA-N	181.199	-0.427	0	50	ABAA	
CNCC1OCCO1	409249	ZCCPVTVGEQLONB-UHFFFAOYSA-N	117.148	-0.421	0	50	ABAA	in-vitro
NC1(CO)CCOCC1	2527675	GICNBHGJGXBSBL-UHFFFAOYSA-N	131.175	-0.513	0	50	ABAA	in-vitro
CNC(=O)CC(C)=O	2584574	ATWLCPHWYPSRBQ-UHFFFAOYSA-N	115.132	-0.289	0	50	ABAA	
CN(C)C[C@@H]1CNCCO1	6490384	KNCQHMMKDOIHRT-ZETCQYMHSA-N	144.218	-0.464	0	50	ABAA	in-vitro
CCOC(=O)C1=C(O)C(=O)NCC1	20445377	ZEAWXPIFCQTOLY-UHFFFAOYSA-N	185.179	-0.119	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCC(=O)NC1	71864419	YORUFIOEZHJAEZ-RXMQYKEDSA-N	157.169	-0.314	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNC[C@H](OC)C1	83963588	BPBNOXOFPXLREH-RNFRBKRXSA-N	173.212	-0.216	0	50	ABAA	
NS(=O)(=O)N1C[C@H]2CCC[C@H]2C1	132011054	MNNSTKHPWQTCGR-KNVOCYPGSA-N	190.268	-0.078	0	50	ABAA	
Cn1nnc(Br)n1	164923700	FTCJTCRPKDANII-UHFFFAOYSA-N	162.978	-0.027	0	50	ABAA	in-vitro
CN(C)[C@@]1(C(N)=O)CCCNC1	214007958	QXKRGTYGHNHDLV-QMMMGPOBSA-N	171.244	-0.845	0	50	ABAA	
Cc1cnn(C)c1CNCCO	256054128	VABZHVCYADLYLU-UHFFFAOYSA-N	169.228	-0.190	0	50	ABAA	
C[C@@]1(CO)CCC(=O)NC1	299805518	RZXLROKODJZSHO-SSDOTTSWSA-N	143.186	-0.105	0	50	ABAA	
CC(=O)N[C@@]12CNCC[C@H]1CN(C)C2	307493047	HZKWHMYYCGUVNX-VHSXEESVSA-N	197.282	-0.584	0	50	ABAA	
NC(=O)c1ccncc1C(N)=O	389517	JYUVRSQEAUFLHD-UHFFFAOYSA-N	165.152	-0.721	0	50	ABAA	
CCNC(=N)N	2016764	KEWLVUBYGUZFKX-UHFFFAOYSA-N	87.126	-0.511	0	50	ABAA	in-vitro
OCCCCC[C@H](O)CO	2386045	CTRCJSPDRXFNNN-ZETCQYMHSA-N	148.202	-0.108	0	50	ABAA	
O=C(O)[C@H]1CSCCN1	4096245	JOKIQGQOKXGHDV-SCSAIBSYSA-N	147.199	-0.224	0	50	ABAA	in-man
CN(C)/C=C/N	100202799	ZOKQZNQOBOLHCA-ONEGZZNKSA-N	86.138	-0.022	0	50	ABAA	
COc1ncncc1CO	217053663	BKVNEMOKQLNYOT-UHFFFAOYSA-N	140.142	-0.023	0	50	ABAA	
CNS(=O)(=O)c1ncccc1N	234393656	PBDDWMREGRRVDE-UHFFFAOYSA-N	187.224	-0.428	0	50	ABAA	
CC1(C)O[C@@H]2C(=O)O[C@H](CO)[C@@H]2O1	389812	NHHKFJCWLPPNCN-SRQIZXRXSA-N	188.179	-0.576	0	50	ABAA	biogenic,in-vitro
CNCCS(C)(=O)=O	2576553	GCPNZCTVVWEQKX-UHFFFAOYSA-N	137.204	-0.750	0	50	ABAA	in-vitro
NCCCCC[C@@H](N)C(=O)O	13507036	NMDDZEVVQDPECF-ZCFIWIBFSA-N	160.217	-0.083	0	50	ABAA	
C1CN2CCOC[C@H]2CN1	24181436	ZWNWCROZSHWHSF-SSDOTTSWSA-N	142.202	-0.710	0	50	ABAA	in-vitro
CNC(=N)NCCC[C@@H](C)N	27644233	QMTPYELIIZFWDB-ZCFIWIBFSA-N	158.249	-0.142	0	50	ABAA	in-vitro
Nc1cc(C(=O)O)cnc1N	39066298	AMUTYVGRCVFCCD-UHFFFAOYSA-N	153.141	-0.056	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CNCC1=O	39088037	QXAZQNAFKUKXOL-YFKPBYRVSA-N	157.169	-0.662	0	50	ABAA	in-vitro
C[C@H](O)[C@@](C)(O)CO	114428457	JUKWFOVSARANHP-WHFBIAKZSA-N	120.148	-0.890	0	50	ABAA	
Nc1ccc(-n2cnnn2)nc1	115371318	DOBSDPJTZQQRKJ-UHFFFAOYSA-N	162.156	-0.361	0	50	ABAA	
C[C@H](O)C(C)(O)[C@H](C)O	144290215	FOVLHFSUVQWMCM-WHFBIAKZSA-N	134.175	-0.501	0	50	ABAA	biogenic
O=C1NCC[C@@H]2CCCN[C@H]12	242437311	BYGHYWQSVZRMPD-BQBZGAKWSA-N	154.213	-0.126	0	50	ABAA	
NC[C@]12COCCN1C(=O)OC2	584879981	SRBLASAPADJCLQ-SSDOTTSWSA-N	172.184	-0.834	0	50	ABAA	in-vitro
CN1CCOC[C@]12CNCCOC2	1536221852	KMUCEOXYHRVWBK-SECBINFHSA-N	186.255	-0.693	0	50	ABAA	
OC[C@@H]1CNCC2(CCC2)O1	1772718144	TZDSVBNICIXARE-ZETCQYMHSA-N	157.213	-0.110	0	50	ABAA	
CC(C)[C@H](N)CO	392015	NWYYWIJOWOLJNR-RXMQYKEDSA-N	103.165	-0.038	0	50	ABAA	biogenic,in-vivo
CCS(N)(=O)=O	4255681	ZCRZCMUDOWDGOB-UHFFFAOYSA-N	109.150	-0.705	0	50	ABAA	in-vitro
CNCC(=O)O	4658561	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	89.094	-0.710	0	50	ABAA	endogenous,investigational
COC(=O)C(C)(C)ON	39260988	ZLJPXRLXOUUISR-UHFFFAOYSA-N	133.147	-0.172	0	50	ABAA	
COc1nccc(CN)n1	72206915	WDGIZDYDCQXBDL-UHFFFAOYSA-N	139.158	-0.056	0	50	ABAA	in-vitro
NCC1(CC(=O)O)COC1	72267134	ZAMHPFVFKDSPMW-UHFFFAOYSA-N	145.158	-0.564	0	50	ABAA	
CO[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	77302714	UIWJWFKPPXKEJV-ZTYPAOSTSA-N	161.201	-0.544	0	50	ABAA	in-vitro
NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100697873	NONAXZPAOYXUOC-ZTYPAOSTSA-N	178.191	-0.333	0	50	ABAA	
N[C@@H]1COC[C@@H]1n1ccnn1	238854223	MXZGJMZVGJMDBZ-RITPCOANSA-N	154.173	-0.823	0	50	ABAA	
C=CC(=O)N1CC(NC(C)=O)C1	307629483	LKCNSKOBTSBCJK-UHFFFAOYSA-N	168.196	-0.481	0	50	ABAA	
COC[C@](C)(CN)CO	1535541099	QJUVYGVZTWATAG-ZCFIWIBFSA-N	133.191	-0.410	0	50	ABAA	
NC1CN(C(=O)[C@H]2CC[C@@H](N)CC2)C1	1775992231	KJBNPYXHCAQKJO-OCAPTIKFSA-N	197.282	-0.327	0	50	ABAA	
C[C@@]12CS(=O)(=O)C[C@@H]1O2	5105552	YXKGOIYIAHKTKS-CRCLSJGQSA-N	148.183	-0.428	0	50	ABAA	
CCCN1CCNCC1=O	15015289	TUJPZNOIDMQOSD-UHFFFAOYSA-N	142.202	-0.172	0	50	ABAA	
Cn1cc(N)c(N)n1	34491524	LOQVLQHJQFWANA-UHFFFAOYSA-N	112.136	-0.416	0	50	ABAA	in-vitro
O=C(O)CNC1COC1	86196658	GXAIHQAZJJSEKI-UHFFFAOYSA-N	131.131	-0.941	0	50	ABAA	
CC(C)(OCCO)C(=O)O	148564028	GPAXKIUFGLSQSB-UHFFFAOYSA-N	148.158	-0.142	0	50	ABAA	
OC[C@H]1CNCc2nccn2C1	1772717669	VXPRDPSDIHKHLX-ZETCQYMHSA-N	167.212	-0.405	0	50	ABAA	
O[C@H]1CNCC12CCOCC2	1775956252	GJXGXANMPSADFN-ZETCQYMHSA-N	157.213	-0.253	0	50	ABAA	
COc1ccnc(NN)n1	330579	HXQPYFMXCAIHAB-UHFFFAOYSA-N	140.146	-0.229	0	50	ABAA	in-vitro
Nc1ccc([C@H](O)[C@@H](N)CO)cc1	519806	HOSHJSFGXZIFCZ-IUCAKERBSA-N	182.223	-0.378	0	50	ABAA	biogenic,in-vitro
CCC[C@@H](C(=O)O)[C@@H](O)C(=O)O	6779258	LOLHYFQEDPGSHZ-RFZPGFLSSA-N	176.168	-0.067	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCC(=O)N1C	14620164	ABAOXDQXQHQRFA-YFKPBYRVSA-N	157.169	-0.220	0	50	ABAA	in-vitro
C[C@H]1NCCN(C)C1=O	15015303	YQJJLFIFLZHBSB-RXMQYKEDSA-N	128.175	-0.564	0	50	ABAA	in-vitro
CNCC(=O)N[C@H](C)COC	19481075	KFBPYCIKKFOGGC-ZCFIWIBFSA-N	160.217	-0.643	0	50	ABAA	
C[C@@H](N)[C@@H](C)CO	39244671	PTQQVFJSDCETDR-CRCLSJGQSA-N	103.165	-0.038	0	50	ABAA	in-vitro
COC[C@@]1(C(=O)OC)CCNC1	145609009	CDHPYWUCTLWZFU-MRVPVSSYSA-N	173.212	-0.215	0	50	ABAA	in-vitro
N[C@H]1COC[C@@H](O)C1	204718664	SCCVKSIEMVHVOG-UHNVWZDZSA-N	117.148	-0.905	0	50	ABAA	
CC1(C(N)=O)CNC1	307257912	QHPGPVUYRVXSSO-UHFFFAOYSA-N	114.148	-0.919	0	50	ABAA	
COC(=O)[C@H]1CNCc2ccnn2C1	1772715532	LQJAOJSPYZPAOC-ZETCQYMHSA-N	195.222	-0.225	0	50	ABAA	
CC(=O)N1CCNC1=O	236535	JJWACYUTERPMBM-UHFFFAOYSA-N	128.131	-0.442	0	50	ABAA	in-vitro
O=C(NCCO)c1cc(O)ccc1O	2582012	YNCOLLPSNIHBGO-UHFFFAOYSA-N	197.190	-0.180	0	50	ABAA	in-vitro
Cc1cc(C)n(CCN)c(=O)n1	4343316	IDKKEJGBRLXUHN-UHFFFAOYSA-N	167.212	-0.181	0	50	ABAA	
NCC(F)(F)CO	88189518	IUZGHWSIJQTEAD-UHFFFAOYSA-N	111.091	-0.427	0	50	ABAA	in-vitro
NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O	100096245	JVBMCNHIFPWAOF-DBRKOABJSA-N	181.191	-0.005	0	50	ABAA	
CCS(=O)(=O)N[C@H]1CC[C@@H](N)C1	258983430	AXUOWRTVHNRMPT-RQJHMYQMSA-N	192.284	-0.195	0	50	ABAA	
O=C(O)Cc1cnc2c(=O)[nH]ccn12	1857782889	AARKJEBPJBIBQT-UHFFFAOYSA-N	193.162	-0.350	0	50	ABAA	
C[C@@H](O)CN(C)C	3860404	NCXUNZWLEYGQAH-RXMQYKEDSA-N	103.165	-0.071	0	50	ABAA	in-vitro
O=C(O)C1=CCNCC1	3872953	KRVDMABBKYMBHG-UHFFFAOYSA-N	127.143	-0.009	0	50	ABAA	biogenic,world
C[C@]1(CO)CO1	5275504	AAVHHYWBSVSPPN-BYPYZUCNSA-N	88.106	-0.232	0	50	ABAA	in-vitro
NC(=O)c1ccc(=O)[nH]c1	12505139	NGPNYDVHEUXWIA-UHFFFAOYSA-N	138.126	-0.526	0	50	ABAA	in-vitro
COC(=O)[C@H]1NCCC[C@H]1O	14506056	AFGQKANXLJQASF-RITPCOANSA-N	159.185	-0.728	0	50	ABAA	in-vitro
CCOC(=O)CCS(C)(=O)=O	14593695	XNVYVKASTXIZDQ-UHFFFAOYSA-N	180.225	-0.016	0	50	ABAA	
C1CN(CCC2OCCO2)CCN1	19850313	ZRYJPBASNVAHTC-UHFFFAOYSA-N	186.255	-0.345	0	50	ABAA	in-vitro
COC(=O)[C@@]1(C)CCN1	39072704	NIODENHXVLIKEQ-ZCFIWIBFSA-N	129.159	-0.089	0	50	ABAA	
O=C1NC[C@@H]2CCNC[C@@H]2N1	213220036	QOKQCHFUXVEDOX-WDSKDSINSA-N	155.201	-0.723	0	50	ABAA	
CC[C@@H](O)[C@H](N)C(=O)O	2020209	LGVJIYCMHMKTPB-DMTCNVIQSA-N	133.147	-0.831	0	50	ABAA	in-vitro
O=C(O)C1[C@H]2COC[C@H]12	100008578	JVRUZPDYVLRYQT-IMJSIDKUSA-N	128.127	-0.037	0	50	ABAA	
c1nsnc1N1CCNCC1	146549594	FDHNGEAMBARFNM-UHFFFAOYSA-N	170.241	-0.052	0	50	ABAA	
C[C@]1(CO)CNC[C@]1(C)CO	211837338	XVEKHHGNDIQIJC-HTQZYQBOSA-N	159.229	-0.413	0	50	ABAA	
NC(=O)[C@H]1CNCC12CC2	236206357	QQQRRETVDYCBEG-RXMQYKEDSA-N	140.186	-0.529	0	50	ABAA	
Cn1cncc1[C@H](N)C1(O)COC1	958527757	GRCNXTWMBFIVDP-ZETCQYMHSA-N	183.211	-0.819	0	50	ABAA	
OC[C@@]12CNC[C@@H]1COC2	1848350201	ZTKBENAYKANNKV-RNFRBKRXSA-N	143.186	-0.785	0	50	ABAA	
CN(C)CCc1nnn[nH]1	205484	YNEMZPANWCXQLJ-UHFFFAOYSA-N	141.178	-0.696	0	50	ABAA	
C[C@H]1NC(=O)C2(CCCC2)NC1=O	347871	LTRSPDHUDXWHRY-ZCFIWIBFSA-N	182.223	-0.066	0	50	ABAA	
O=C(O)[C@H]1CS[C@H](C(=O)O)N1	3883776	DAXBISKSIDBYEU-PWNYCUMCSA-N	177.181	-0.813	0	50	ABAA	in-man
O=C1C[C@H]2[C@H](C[C@@H](O)[C@@H]2CO)O1	4261954	VYTZWRCSPHQSFX-GBNDHIKLSA-N	172.180	-0.709	0	50	ABAA	in-vitro
CC(=O)N[C@H]1CCCNC1	4298639	BCXSCZDWARFWAW-ZETCQYMHSA-N	142.202	-0.126	0	50	ABAA	in-vitro
Cn1nc(C(=O)O)cc1N	12399026	BRXPDBOCAWXPLY-UHFFFAOYSA-N	141.130	-0.300	0	50	ABAA	in-vitro
OCCNC[C@@H]1CCCO1	20055714	PISVRJAUUFDDLX-ZETCQYMHSA-N	145.202	-0.253	0	50	ABAA	
COC(=O)c1c(C)[nH]c(=O)[nH]c1=O	20280890	WMENLTSMANJRGJ-UHFFFAOYSA-N	184.151	-0.842	0	50	ABAA	
CC(=O)NCCCNCCCCN	1532698	MQTAVJHICJWXBR-UHFFFAOYSA-N	187.287	-0.159	0	50	ABAA	endogenous,in-man
C[C@@H](N)c1nncn1C	12401976	DAVBTDJVFQZWRO-SCSAIBSYSA-N	126.163	-0.165	0	50	ABAA	in-vitro
O=C1C[C@H](CO)CO1	34049571	PVQRPRXBBGDUMX-SCSAIBSYSA-N	116.116	-0.458	0	50	ABAA	in-vitro
CC(=O)[C@H]1C(=O)N(C(C)=O)N=C1C	100125203	MYUDXBXLUNRVRM-ZETCQYMHSA-N	182.179	-0.044	0	50	ABAA	in-vitro
CC[C@@](C)(CN)C(N)=O	136096304	BNPZINBKKBJOCV-LURJTMIESA-N	130.191	-0.153	0	50	ABAA	
O[C@@H]1C[C@@H]2CNC[C@H]2C[C@H]1O	307160457	DRMYYXZTYHVCSQ-WCTZXXKLSA-N	157.213	-0.662	0	50	ABAA	
COC(=O)[C@H]1COC2(CNC2)C1	1535641164	TWXJIZXSVSBUIO-ZCFIWIBFSA-N	171.196	-0.462	0	50	ABAA	
Cn1c(O)nnc1C1CNC1	1775956030	IJZXUQMZUYGXPX-UHFFFAOYSA-N	154.173	-0.793	0	50	ABAA	
C[C@H]1CN2C[C@H](N)C[C@H]2CO1	1800414623	VKGJRNXDOKAGCA-RNJXMRFFSA-N	156.229	-0.193	0	50	ABAA	
CC(C)(O)CN	1759056	LXQMHOKEXZETKB-UHFFFAOYSA-N	89.138	-0.284	0	50	ABAA	in-vitro
Nc1cnn(CC(=O)O)c1	2537419	ARGNGTFXKVEQNL-UHFFFAOYSA-N	141.130	-0.450	0	50	ABAA	in-vitro
CCN1C(=O)NC(=O)C1=O	6496934	VIGJKMRHILAFFC-UHFFFAOYSA-N	142.114	-0.915	0	50	ABAA	
Nc1nn2cnnc2s1	8617477	RZLGDPOWDCAEAJ-UHFFFAOYSA-N	141.159	-0.232	0	50	ABAA	in-vitro
NC1=NC(=O)[C@H]2CCCN12	115990385	ZAVANOZVUHPQEM-SCSAIBSYSA-N	139.158	-0.694	0	50	ABAA	
N[C@H]1CCN(c2cc(=O)[nH]cn2)C1	166024551	IGVQUCRVYSZDQL-LURJTMIESA-N	180.211	-0.693	0	50	ABAA	
COC[C@@H](N)[C@@]1(O)COC(C)(C)C1	958527564	CYONEVHLXKQPIS-APPZFPTMSA-N	189.255	-0.110	0	50	ABAA	
N=C(N)c1cnn(CCO)c1	1535543619	IFQCTBKVOKKKEB-UHFFFAOYSA-N	154.173	-0.841	0	50	ABAA	
N[C@H](C(=O)O)c1cnccn1	3677187	WNZALDQQHVVLDF-YFKPBYRVSA-N	153.141	-0.439	0	50	ABAA	in-vitro
O=C1CC[C@H](O)CN1	16697986	GPRZVNYVEZZOKH-BYPYZUCNSA-N	115.132	-0.743	0	50	ABAA	in-vitro
COC(=O)CCN1CCNCC1	20216426	BVNFBHOJDPAZAX-UHFFFAOYSA-N	172.228	-0.545	0	50	ABAA	
COC(=O)[C@@H](N)C1CCOCC1	35629870	GLXVKVOENRRZDF-ZETCQYMHSA-N	173.212	-0.087	0	50	ABAA	in-vitro
O=C(O)C[C@@H]1OB(O)c2ccccc21	170019872	ZJBJWSMUEYQHQD-QMMMGPOBSA-N	191.979	-0.080	0	50	ABAA	in-vitro
N[C@@H]1CCC(=O)N[C@H]1[C@H]1CCCO1	238856146	VBMUGBRTZPTDDH-ZXFLCMHBSA-N	184.239	-0.229	0	50	ABAA	in-vitro
CN1C[C@@H]2CN[C@H]2C1	242688505	VQUMPQLXULUHIT-WDSKDSINSA-N	112.176	-0.480	0	50	ABAA	
CN(C)S(=O)(=O)n1cccc1O	261493953	MOTZXPACPCOFGM-UHFFFAOYSA-N	190.224	-0.152	0	50	ABAA	
CN(C)C(=O)CCN1CCOC1=O	388849910	AQDXMNOZIQZQOM-UHFFFAOYSA-N	186.211	-0.083	0	50	ABAA	
N=C(N)CF	4682901	HAIYEFMGUXOXIY-UHFFFAOYSA-N	76.074	-0.108	0	50	ABAA	in-vitro
CCOC(CNN)OCC	19167036	VPXVFRMBWSDPLV-UHFFFAOYSA-N	148.206	-0.151	0	50	ABAA	
CCOC(=O)[C@H]1C(=O)CCN(C)C1=O	115806062	BCHJEQRJQJAXLE-ZETCQYMHSA-N	199.206	-0.403	0	50	ABAA	in-vitro
N[C@@H]1C[C@H]2OC(=O)C[C@@H]12	1536220711	ZPQOHTYBNGHEQU-VPENINKCSA-N	127.143	-0.351	0	50	ABAA	
Nc1ncncc1C(=O)O	967326	ZUBDZQFROMAIPT-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
COC(=O)c1ncc[nH]c1=O	4202913	YVUBNSIFWJGXBQ-UHFFFAOYSA-N	154.125	-0.444	0	50	ABAA	in-vitro
NCCCn1cncn1	4384274	IXXJEYNOJZNYBD-UHFFFAOYSA-N	126.163	-0.373	0	50	ABAA	in-vitro
COC(=O)Nc1nonc1N	64864439	XBVVCTSQMFSUSL-UHFFFAOYSA-N	158.117	-0.170	0	50	ABAA	
OC[C@@H](O)C1CCNCC1	78214853	GXNVEFQURYLLCM-SSDOTTSWSA-N	145.202	-0.661	0	50	ABAA	in-vitro
NC(=O)C1[C@H]2COC[C@H]12	104647764	STUJSRPTCYKPFD-IMJSIDKUSA-N	127.143	-0.636	0	50	ABAA	
CNC(=O)C[C@H](N)C1CC1	129736990	CRFXEZPEWNVDCD-LURJTMIESA-N	142.202	-0.140	0	50	ABAA	
CC(C)(O)[C@@H]1CNCCO1	211300310	NUHBKQNFFDEPAP-LURJTMIESA-N	145.202	-0.254	0	50	ABAA	
C[C@@H]1NC[C@@H]2CCCN2C1=O	238419922	VSSXUVBKYAHOSO-BQBZGAKWSA-N	154.213	-0.031	0	50	ABAA	
CN1CC[C@](C)(CO)C1=O	536949417	PWBQMNQHTPRJIP-SSDOTTSWSA-N	143.186	-0.153	0	50	ABAA	in-vitro
N[C@@H](c1nccs1)C1(O)COC1	958528383	QOUBEQXVHNEOCI-YFKPBYRVSA-N	186.236	-0.096	0	50	ABAA	
CCOC(=O)C[C@H](N)C(=O)OCC	31477186	HMNXRLQSCJJMBT-LURJTMIESA-N	189.211	-0.170	0	50	ABAA	in-vitro
COC(C[C@H](CN)OC)OC	95630325	LRPLRCNAFFDJHA-ZCFIWIBFSA-N	163.217	-0.031	0	50	ABAA	in-vitro
CN(C)CCN(C)C#N	168207281	MQJOPCUNTYXCFG-UHFFFAOYSA-N	127.191	-0.039	0	50	ABAA	
C[C@H](C(N)=O)n1cncn1	1401111	IGHKIJOLIYQKOO-SCSAIBSYSA-N	140.146	-0.676	0	50	ABAA	
Nc1ncnc(N)n1	1445475	VZXTWGWHSMCWGA-UHFFFAOYSA-N	111.108	-0.964	0	50	ABAA	in-vitro
N=C1NC(=O)[C@H](CC(=O)O)S1	4015293	IFUXBSJTQXUMSX-REOHCLBHSA-N	174.181	-0.373	0	50	ABAA	in-vitro
C[C@@H]1Nc2[nH]c(N)nc(=O)c2N[C@@H]1C	13508943	ARHXUJTYUBUXBB-DMTCNVIQSA-N	195.226	-0.034	0	50	ABAA	in-vitro
C[C@H](N)c1nnn[nH]1	19090386	NDMDHZMRQFSFOZ-REOHCLBHSA-N	113.124	-0.781	0	50	ABAA	in-vitro
O=C(O)[C@H]1COCC12OCCO2	88240284	AGMROOFWCSZNJU-RXMQYKEDSA-N	174.152	-0.540	0	50	ABAA	
COC(=O)[C@H]1CN(C(C)=O)CCC1=O	95080079	SIAOHJSZJXTQGK-ZETCQYMHSA-N	199.206	-0.403	0	50	ABAA	
O=C(O)Cn1ccnn1	2513904	YUHHBTFHHCASIC-UHFFFAOYSA-N	127.103	-0.637	0	50	ABAA	in-vitro
NC[C@@H](O)CN1CCCCC1	19256268	VOQTZJYNVJFIJW-MRVPVSSYSA-N	158.245	-0.208	0	50	ABAA	in-vitro
CCn1cnnc1CN	19440968	OTANTFOQCVGSJL-UHFFFAOYSA-N	126.163	-0.243	0	50	ABAA	in-vitro
C1NC[C@H]2COC[C@H]12	82411789	HQQVXVKQOPZRBJ-WDSKDSINSA-N	113.160	-0.148	0	50	ABAA	in-vitro
C[C@H](N)c1nnc2c(=O)[nH]ccn12	584883861	SGWIEWFROZCBRK-BYPYZUCNSA-N	179.183	-0.563	0	50	ABAA	
C=CC(=O)NC[C@H]1COC(=O)N1	820437544	TUPBGTHEEYPSBY-YFKPBYRVSA-N	170.168	-0.603	0	50	ABAA	
O=C1NCC2(CCNCC2)O1	14087	LQGLKWIXYWZNGB-UHFFFAOYSA-N	156.185	-0.152	0	50	ABAA	in-vitro
N[C@H](CSCC(=O)O)C(=O)O	1596709	GBFLZEXEOZUWRN-GSVOUGTGSA-N	179.197	-0.784	0	50	ABAA	endogenous,in-man
O=C1CC(C(=O)O)CC(=O)N1	1671836	QQGLSDQDZJVJSB-UHFFFAOYSA-N	157.125	-0.876	0	50	ABAA	
NC1=N[C@@H](C(=O)O)CS1	13350938	VHPXSBIFWDAFMB-UWTATZPHSA-N	146.171	-0.499	0	50	ABAA	in-vitro
Nc1ncc2c(n1)CNCC2	84227088	WZEZFALCSIWKOF-UHFFFAOYSA-N	150.185	-0.296	0	50	ABAA	
N#CN1CCC(C(N)=O)CC1	168158568	YIRDERZIWBWRTN-UHFFFAOYSA-N	153.185	-0.335	0	50	ABAA	
CC(=O)NCCCCNC(=N)N	1529357	JMACEDIUUMWDIC-UHFFFAOYSA-N	172.232	-0.614	0	50	ABAA	in-vitro
CNC(=S)NC	1648203	VLCDUOXHFNUCKK-UHFFFAOYSA-N	104.178	-0.290	0	50	ABAA	in-vitro
OCCOCCCOCCO	4530390	KXSKAZFMTGADIV-UHFFFAOYSA-N	164.201	-0.606	0	50	ABAA	
CC(C)[C@@H](NCCO)C(=O)O	5761316	AJNYQRXDVGKEIT-ZCFIWIBFSA-N	161.201	-0.323	0	50	ABAA	
COC(=O)[C@@H]1C[C@@H]1C(=O)O	39240024	IRRAJLZEAOBJIV-IUYQGCFVSA-N	144.126	-0.120	0	50	ABAA	in-vitro
CN1CC[C@@]2(CCNC2)C1=O	104453488	MNGHKFUPDAFHRO-MRVPVSSYSA-N	154.213	-0.172	0	50	ABAA	
COc1nc2ncc(C=O)cn2n1	129705385	SNPZVJBTHJYLLB-UHFFFAOYSA-N	178.151	-0.055	0	50	ABAA	
CN1CCCC1(CO)CO	203121964	KSNJOCURHYCDNB-UHFFFAOYSA-N	145.202	-0.565	0	50	ABAA	
CNC(=O)NCCc1ccn[nH]1	213417740	GHAVKPWNQGOHDF-UHFFFAOYSA-N	168.200	-0.119	0	50	ABAA	
COC(=O)[C@@H]1CNCC(C)(C)O1	219443761	AFYQHHMIRUNWON-LURJTMIESA-N	173.212	-0.074	0	50	ABAA	
O=C1NCC2(CCOCC2)[C@H]1O	299805176	BADLYCFWHCPEOD-LURJTMIESA-N	171.196	-0.726	0	50	ABAA	
C[C@]12CNC[C@H]1COC(=O)N2	407947242	VAFFEBCKJYJLEZ-FSPLSTOPSA-N	156.185	-0.296	0	50	ABAA	
C[C@]12CNC[C@H]1CS(=O)(=O)C2	685944114	MSMNPBKNLNQSCY-NKWVEPMBSA-N	175.253	-0.360	0	50	ABAA	
C[C@H](CO)CCN	2506653	DUAXLVGFFDFSAG-YFKPBYRVSA-N	103.165	-0.036	0	50	ABAA	in-vitro
O=C(O)c1cncc(C(=O)O)n1	13513744	CGGUNVYOABLSQD-UHFFFAOYSA-N	168.108	-0.127	0	50	ABAA	in-vitro
C[n+]1nn(N)c2ccccc21	15777866	PYRRAHNZSZWZKI-UHFFFAOYSA-N	149.177	-0.425	0	50	ABAA	
C[C@H](C(=O)NC1CC1)N1CCNCC1	19976869	LNIKQZSKGDWGHM-MRVPVSSYSA-N	197.282	-0.441	0	50	ABAA	
NCCN1CCC[C@H](O)C1	32445491	BJPWBQHXJAUDQL-ZETCQYMHSA-N	144.218	-0.598	0	50	ABAA	in-vitro
NOCCn1ccccc1=O	45028129	MMIUOUSQZRGJOX-UHFFFAOYSA-N	154.169	-0.261	0	50	ABAA	
CCOC(=O)[C@H]1CNCC[C@@H]1O	142951871	FCPPZCUHDJKYJM-BQBZGAKWSA-N	173.212	-0.480	0	50	ABAA	
O[C@@H]1CNC[C@H](F)C1	149211846	NEKACQUHAHXIIL-UHNVWZDZSA-N	119.139	-0.321	0	50	ABAA	
COc1nc(O)nc(OC)n1	2039975	ABWQLBWYPYHBHW-UHFFFAOYSA-N	157.129	-0.406	0	50	ABAA	
Cc1nc[nH]c(=O)c1CCO	8462039	OFMQXFQJWNNCQG-UHFFFAOYSA-N	154.169	-0.387	0	50	ABAA	
N[C@H](C(=O)O)[C@@H]1CCCCN1	39058055	ORPZZYZKWRXDCT-WDSKDSINSA-N	158.201	-0.460	0	50	ABAA	in-vitro
O=C(O)CCc1n[nH]c(=O)[nH]1	42040672	WMVSBJVQCHFZJU-UHFFFAOYSA-N	157.129	-0.885	0	50	ABAA	in-vitro
O=C1C[C@@]2(CCOC2)[C@@H](C(=O)O)CN1	716266478	DHHFGQBOAKYHLZ-HZGVNTEJSA-N	199.206	-0.386	0	50	ABAA	
C[C@H](CO)C(=O)O	895528	DBXBTMSZEOQQDU-GSVOUGTGSA-N	104.105	-0.301	0	50	ABAA	endogenous,in-man
CCCN1C[C@@H](N)CC1=O	19090010	YDSUJYPZJPWCOL-LURJTMIESA-N	142.202	-0.044	0	50	ABAA	in-vitro
COC(=O)[C@@H](N)CSC	22055362	OMBVLJSHPJLTKD-BYPYZUCNSA-N	149.215	-0.150	0	50	ABAA	in-vitro
O=CNCCCC(=O)O	40456280	MZSHAXGKANHPHN-UHFFFAOYSA-N	131.131	-0.403	0	50	ABAA	
C[C@@H]1OC[C@H]1O	78456430	KHCRYZBFFWBCMJ-IUYQGCFVSA-N	88.106	-0.234	0	50	ABAA	
COC(=O)[C@@]12C[C@H]1COC2=O	101368109	GLYZNWSIEZCYDE-MHTLYPKNSA-N	156.137	-0.278	0	50	ABAA	
C[C@H](C(=O)O)[C@@H]1CCC(=O)N1	146587914	JLIAUXQHFQGOGT-WHFBIAKZSA-N	157.169	-0.014	0	50	ABAA	
CC(=O)N1CCC(=O)N1	196369255	MFZAKEOYLWJFQZ-UHFFFAOYSA-N	128.131	-0.730	0	50	ABAA	
COC(=O)c1cc(CN)nn1C	238356347	VABSXMYTWNFELQ-UHFFFAOYSA-N	169.184	-0.335	0	50	ABAA	
COC(=O)[C@H](N)[C@@](C)(O)C(F)F	238800835	YMQYENYLWGCKGD-BBIVZNJYSA-N	183.154	-0.497	0	50	ABAA	
COC[C@H](N)[C@@]1(O)CCOC1(C)C	958527697	DXFKFWJHTZFENG-CBAPKCEASA-N	189.255	-0.110	0	50	ABAA	
N[C@H](C1CCOCC1)C1(O)COC1	958527819	FHPVBNJIISWXJA-MRVPVSSYSA-N	187.239	-0.498	0	50	ABAA	
C=CC(=O)NCNC(=O)C=C	1688365	ZIUHHBKFKCYYJD-UHFFFAOYSA-N	154.169	-0.452	0	50	ABAA	in-vitro
O=C1NCCC[C@@H]1O	4786903	RYKLZUPYJFFNRR-BYPYZUCNSA-N	115.132	-0.743	0	50	ABAA	in-vitro
O=S(=O)(O)[C@@H](O)c1ccncc1	6500275	LQGYKYJLWSWUAR-ZCFIWIBFSA-N	189.192	-0.040	0	50	ABAA	
NC(=O)[C@H]1C[C@H]1C(=O)O	37461415	WYCFAOQMGVSOAG-STHAYSLISA-N	129.115	-0.808	0	50	ABAA	in-vitro
C[n+]1ccn(CCO)c1	38340576	ZGZLRWJZGFRHHQ-UHFFFAOYSA-N	127.167	-0.695	0	50	ABAA	in-vitro
CC1(N)COC1	40571748	NQVWMPOQWBDSAI-UHFFFAOYSA-N	87.122	-0.266	0	50	ABAA	in-vitro
Nc1cccc2c1COB2O	202970006	CHJIWOQDMNIQCD-UHFFFAOYSA-N	148.958	-0.514	0	50	ABAA	
COC(=O)[C@H]1C=NC(=O)NC1	219479757	NSUUNMOLLVYBAF-BYPYZUCNSA-N	156.141	-0.430	0	50	ABAA	
O=C(O)[C@@H]1C[C@@H]2C[C@@H](O)[C@H]1O2	426357391	KUAZFQANFPDGSF-KAZBKCHUSA-N	158.153	-0.391	0	50	ABAA	
CCC(=O)N1C[C@@H](CO)C2(COC2)C1	1875279264	KJPKRGPEOJKMGH-QMMMGPOBSA-N	199.250	-0.136	0	50	ABAA	
COC(=O)C(C)=O	1692440	CWKLZLBVOJRSOM-UHFFFAOYSA-N	102.089	-0.252	0	50	ABAA	in-vitro
N[C@H]1CCC[C@H]1O	5018203	JFFOUICIRBXFRC-CRCLSJGQSA-N	101.149	-0.142	0	50	ABAA	in-vitro
OCCN1CCOC1	1846868	UPIKAIAOTXEAAZ-UHFFFAOYSA-N	117.148	-0.732	0	50	ABAA	
O=C(O)[C@@H]1NCCS1	2001727	ULSZVNJBVJWEJE-GSVOUGTGSA-N	133.172	-0.267	0	50	ABAA	biogenic,in-vitro
NC(=O)CS(=O)(=O)c1ccccc1	2168528	LKYNWTGTRVZBPA-UHFFFAOYSA-N	199.231	-0.054	0	50	ABAA	
Nc1nc2ncccn2n1	4487619	IDWOVLRXXSZXNI-UHFFFAOYSA-N	135.130	-0.294	0	50	ABAA	in-vitro
CCNS(=O)(=O)N(C)C	6843296	PBETWEDFWXYCJP-UHFFFAOYSA-N	152.219	-0.598	0	50	ABAA	
COC(=O)[C@@H]1C[C@H](F)CN1	22001763	PGEIOIOBHIGEMT-WHFBIAKZSA-N	147.149	-0.141	0	50	ABAA	in-vitro
CC1(O)CN(C2CNC2)C1	72267096	FKROSOABCFZLBR-UHFFFAOYSA-N	142.202	-0.975	0	50	ABAA	in-vitro
O=C1C[C@H]2CS(=O)(=O)C[C@@H](C1)N2	95644310	OXNCPJIFRBRPTQ-OLQVQODUSA-N	189.236	-0.896	0	50	ABAA	in-vitro
COCCNC(=O)/C=C\C(=O)O	100376386	SAUVQRXQIQIYKI-IHWYPQMZSA-N	173.168	-0.610	0	50	ABAA	
COC(=O)[C@@]1(C)CNCCO1	218463689	LXYJUDRMTALDJH-SSDOTTSWSA-N	159.185	-0.462	0	50	ABAA	
CC[C@@H](N)C1(O)COC1	958527787	DNOCGMWSINIWLR-RXMQYKEDSA-N	131.175	-0.515	0	50	ABAA	
O=C(O)[C@H]1COC[C@@]2(CCNC2)O1	1857783502	UEYIJIWWCHUGJK-SVRRBLITSA-N	187.195	-0.782	0	50	ABAA	
O=C(O)CCCO	1532805	SJZRECIVHVDYJC-UHFFFAOYSA-N	104.105	-0.157	0	50	ABAA	endogenous,fda
CCC[C@H](NC(=O)CN)C(=O)O	2035146	JXIQKLAZYWZTRA-YFKPBYRVSA-N	174.200	-0.685	0	50	ABAA	biogenic,in-vitro
O=S1(=O)CC[C@@H](O)C1	3865985	AMXKVIWWXBYXRS-SCSAIBSYSA-N	136.172	-0.834	0	50	ABAA	in-vitro
COCCN1C[C@@H](C(=O)O)CC1=O	3882687	SQFXUCKQOKOBLC-LURJTMIESA-N	187.195	-0.434	0	50	ABAA	in-vitro
O=C(O)/C=C1\SC(=O)NC1=O	12362020	GZMAUGAAAMRIDY-UPHRSURJSA-N	173.149	-0.062	0	50	ABAA	in-vitro
Nc1nc2nccnc2c(=O)[nH]1	17819771	HNXQXTQTPAJEJL-UHFFFAOYSA-N	163.140	-0.705	0	50	ABAA	endogenous,in-man
CCNCC(=O)NCCCOC	42205363	RUZVWKCBKDNBOS-UHFFFAOYSA-N	174.244	-0.251	0	50	ABAA	
CCOC(=O)[C@@H]1C(=O)COC1=O	116424933	YOYMBENHVDJWQZ-YFKPBYRVSA-N	172.136	-0.708	0	50	ABAA	
NCc1c[nH]c(=O)c(F)c1	205437773	ZOMJZRQHIWXUIQ-UHFFFAOYSA-N	142.133	-0.027	0	50	ABAA	
CC1(C)CNC(=O)CCN1	211769394	QLGYSCXSBLJZRA-UHFFFAOYSA-N	142.202	-0.126	0	50	ABAA	
NC(=O)c1cnc(C2CCNCC2)[nH]1	675050837	RXWDJIGBBSHGCA-UHFFFAOYSA-N	194.238	-0.024	0	50	ABAA	
COc1cnc(S(C)(=O)=O)nc1	392359	VZZFSIFKVARSJZ-UHFFFAOYSA-N	188.208	-0.111	0	50	ABAA	
O=C1CCC(=O)N1N1C(=O)CCC1=O	393844	VEUBNMYWDIAMNQ-UHFFFAOYSA-N	196.162	-0.801	0	50	ABAA	in-vitro
O=CN1CCC[C@H]1C(=O)O	2033577	DHDRGOURKDLAOT-YFKPBYRVSA-N	143.142	-0.308	0	50	ABAA	endogenous,in-vitro
C1N[C@@H]2CN[C@H]1C2	22592127	UKHJNJFJCGBKSF-WHFBIAKZSA-N	98.149	-0.680	0	50	ABAA	in-vitro
OC[C@@H]1C[C@H](F)CN1	44076412	GDLHZOVMBZPGEL-WHFBIAKZSA-N	119.139	-0.321	0	50	ABAA	in-vitro
CN1CC(C(=O)O)C1	67176003	OQTWISXQJKXTEM-UHFFFAOYSA-N	115.132	-0.367	0	50	ABAA	in-vitro
N[C@H]1COCC[C@@H]1O	82411711	KUCSFTQJADYIQH-WHFBIAKZSA-N	117.148	-0.905	0	50	ABAA	in-vitro
CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	100811437	QSASUQOUORMUIV-DBRKOABJSA-N	181.191	-0.221	0	50	ABAA	
O=C(O)[C@@H]1[C@H]2COC[C@H]21	102237175	JVRUZPDYVLRYQT-SCDXWVJYSA-N	128.127	-0.037	0	50	ABAA	
C[C@H](CC#N)[C@@H](N)C(=O)O	207031379	JVHHJLZSNDAQRJ-RFZPGFLSSA-N	142.158	-0.052	0	50	ABAA	
C=CC(=O)N1[C@H](CO)CCC[C@@H]1CO	1776004615	MWHKKJKPHIPRJG-DTORHVGOSA-N	199.250	-0.093	0	50	ABAA	
CN1CCNC(=O)[C@]12CCCNC2	1857783701	SMNYVGZMFBFBLS-SECBINFHSA-N	183.255	-0.830	0	50	ABAA	
O=C(O)CC[C@H](O)C(=O)O	402967	HWXBTNAVRSUOJR-VKHMYHEASA-N	148.114	-0.703	0	50	ABAA	endogenous,in-man
CN[C@@H](CC(=O)O)C(=O)O	1733908	HOKKHZGPKSLGJE-VKHMYHEASA-N	147.130	-0.866	0	50	ABAA	in-vitro
O=C(O)[C@H]1C[C@H](O)CCN1	4933658	KRHNXNZBLHHEIU-RFZPGFLSSA-N	145.158	-0.816	0	50	ABAA	
O=C1C[C@@H](O)CCN1	16698381	PRCAKTIAKXMBQF-BYPYZUCNSA-N	115.132	-0.743	0	50	ABAA	in-vitro
C[C@@H](C(=O)O)N1CCNCC1	20216304	ZZRODMZSMBWYDR-LURJTMIESA-N	158.201	-0.635	0	50	ABAA	in-vitro
CO[C@H]1COCCC1=O	40442942	YMJJPBWCARDMCG-LURJTMIESA-N	130.143	-0.009	0	50	ABAA	in-vitro
NN[C@H]1CCOC1	66351474	KUFLBKOBMGLOKO-BYPYZUCNSA-N	102.137	-0.761	0	50	ABAA	in-vitro
CN1C[C@@H]2CCN[C@H]2C1	149062197	DLUDAUJQMXTXGQ-BQBZGAKWSA-N	126.203	-0.090	0	50	ABAA	in-vitro
COC[C@H](N)[C@@]1(O)CCOC1	958527677	DMHTWWHAODYEQD-NKWVEPMBSA-N	161.201	-0.889	0	50	ABAA	
O=c1[nH]cc(Cl)c(=O)[nH]1	1646314	ZFTBZKVVGZNMJR-UHFFFAOYSA-N	146.533	-0.283	0	50	ABAA	in-vitro
CC(C)(O)C(N)=O	5439149	DRYMMXUBDRJPDS-UHFFFAOYSA-N	103.121	-0.757	0	50	ABAA	in-vitro
c1cnn(-c2nnn[nH]2)c1	10336256	OVXDRLKZVDANMJ-UHFFFAOYSA-N	136.118	-0.615	0	50	ABAA	
CCOC(=O)[C@@H]1CCNC1=O	12647663	FHHMWJMUMOYGQW-RXMQYKEDSA-N	157.169	-0.314	0	50	ABAA	in-vitro
CS(=O)(=O)CCCC(=O)O	13512916	MLSTZXHMLRSZBD-UHFFFAOYSA-N	166.198	-0.104	0	50	ABAA	in-vitro
NC(=O)Cc1ncccn1	95093275	QKYYCHBWOLRIJJ-UHFFFAOYSA-N	137.142	-0.496	0	50	ABAA	in-vitro
C[C@@H](O)C(C)(O)[C@@H](C)O	144289807	FOVLHFSUVQWMCM-RFZPGFLSSA-N	134.175	-0.501	0	50	ABAA	biogenic
CO[C@@]1(C(=O)O)CCS(=O)(=O)C1	160621563	UYGUSLSSJSXRSL-LURJTMIESA-N	194.208	-0.725	0	50	ABAA	
O=C1OCCNC12CCOCC2	685944601	FVODLSJKTFLMDU-UHFFFAOYSA-N	171.196	-0.318	0	50	ABAA	
NC(=O)CCn1cnc(N)c1	685951253	RQRSUZBBOYGTBR-UHFFFAOYSA-N	154.173	-0.659	0	50	ABAA	
NC(=O)c1cc(N)nc(Cl)n1	1679449	PDRDRMDVWPOPFZ-UHFFFAOYSA-N	172.575	-0.189	0	50	ABAA	in-vitro
CN(C)C(=O)CCC(=O)N(C)C	2029256	RCWUFNWXCIKHPC-UHFFFAOYSA-N	172.228	-0.057	0	50	ABAA	biogenic,in-vitro
NN1CCOC1=O	4578995	KYCJNIUHWNJNCT-UHFFFAOYSA-N	102.093	-0.688	0	50	ABAA	world
OC[C@@H]1CCNC1	4992748	QOTUIIJRVXKSJU-RXMQYKEDSA-N	101.149	-0.412	0	50	ABAA	in-vitro
O=C(O)CCN1CCNCC1	19371113	RSEHHYMPNZWTGQ-UHFFFAOYSA-N	158.201	-0.634	0	50	ABAA	in-vitro
O=C1O[C@@H]2[C@H]3C[C@H]4[C@@H]2OC(=O)[C@H]4[C@@H]13	24605819	VJZJOLDRMXASMW-ZJWGJRCSSA-N	180.159	-0.281	0	50	ABAA	
COc1ncnc(OC)c1CO	37461709	JNAOCVFHOOMTNE-UHFFFAOYSA-N	170.168	-0.014	0	50	ABAA	
COC(N)=S	39319753	HXIRTSKHPFRRKO-UHFFFAOYSA-N	91.135	-0.124	0	50	ABAA	
NS(=O)(=O)Cc1cncnc1	97437114	WBKDAOSEZREYIA-UHFFFAOYSA-N	173.197	-0.735	0	50	ABAA	
Oc1ncc(O)c(O)n1	100019684	OFJNVANOCZHTMW-UHFFFAOYSA-N	128.087	-0.407	0	50	ABAA	in-vitro
CSCCNC(=O)NCCO	142800052	IVLUBTOJULXRQK-UHFFFAOYSA-N	178.257	-0.359	0	50	ABAA	
CCOC(=O)C1=NCCO1	201369039	NTEJQHHINUSDOY-UHFFFAOYSA-N	143.142	-0.022	0	50	ABAA	
N[C@]1(CO)C[C@@H](O)C12CCC2	1857780496	KVVUJNLAWXARNO-SVRRBLITSA-N	157.213	-0.389	0	50	ABAA	
OC[C@H](O)[C@H]1CCCCN1	1562152	XRAQFAXRTAWZCA-RQJHMYQMSA-N	145.202	-0.518	0	50	ABAA	
Nn1cnnc1S	16979488	DLLBXBCKFUPBJE-UHFFFAOYSA-N	116.149	-0.719	0	50	ABAA	in-vitro
CSc1nnn[nH]1	31342981	ZBXNFTFKKOSPLD-UHFFFAOYSA-N	116.149	-0.078	0	50	ABAA	in-vitro
O[C@H]1C[C@@H]2CNCCN2C1	39645571	VLVMRQREBYGIBY-RQJHMYQMSA-N	142.202	-0.975	0	50	ABAA	
N#CN1CC[C@H](CN)C1	575459499	SPHPWNVHFXFYGT-ZCFIWIBFSA-N	125.175	-0.252	0	50	ABAA	
CNCC1[C@@H]2OCCO[C@@H]12	601012342	AVZXJKIDBNKMGN-BQBZGAKWSA-N	143.186	-0.380	0	50	ABAA	
COCC(=O)OC	1866899	QRMHDGWGLNLHMN-UHFFFAOYSA-N	104.105	-0.194	0	50	ABAA	in-vitro
C[C@@H]1NCCN[C@@H]1C	19361512	COWPTMLRSANSMQ-OLQVQODUSA-N	114.192	-0.044	0	50	ABAA	in-vitro
NC[C@H]1CCCN1	38531907	AUKXFNABVHIUAC-RXMQYKEDSA-N	100.165	-0.303	0	50	ABAA	in-vitro
NC(=O)c1cccc(=O)[nH]1	45795754	RSUGEGLNENDGNG-UHFFFAOYSA-N	138.126	-0.526	0	50	ABAA	in-vitro
CC[C@H](NCC(=O)O)C(=O)O	71773123	PZPNLEVBOHAOJE-BYPYZUCNSA-N	161.157	-0.476	0	50	ABAA	
CCOC(=O)[C@@H]1COCC1=O	85223873	BNXOKRMYIMMSKY-RXMQYKEDSA-N	158.153	-0.235	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C[C@H](n2ccnn2)CN1	169726561	ZFRMCIXNEAUCKL-BQBZGAKWSA-N	196.210	-0.646	0	50	ABAA	
Cc1c[nH]c(CNN)c(C)c1=O	585122796	LHRRCDWFJATGLX-UHFFFAOYSA-N	167.212	-0.045	0	50	ABAA	
Cn1ccnc1[C@@H](O)CN	2554011	AJOFBNLXIBLIPM-YFKPBYRVSA-N	141.174	-0.588	0	50	ABAA	
O=c1[nH]cnc2n[nH]nc12	3861531	OEEYCNOOAHGFHL-UHFFFAOYSA-N	137.102	-0.959	0	50	ABAA	biogenic,in-vitro
CCN1CCNC(=O)[C@H]1CC(=O)O	8844657	ABYNBFSWYQFXRA-ZCFIWIBFSA-N	186.211	-0.719	0	50	ABAA	
Cn1ncnc1CCN	19091030	PSVMALBLCATEMC-UHFFFAOYSA-N	126.163	-0.684	0	50	ABAA	in-vitro
OC[C@H]1NC[C@H]2C[C@H]21	44137550	SFEYJTLKTWQWMB-HSUXUTPPSA-N	113.160	-0.413	0	50	ABAA	in-vitro
COCCNC=O	71773085	SSQTXMAIJVOVIP-UHFFFAOYSA-N	103.121	-0.621	0	50	ABAA	
C[C@@H]1CNC[C@@H](CO)O1	96034491	RLUNMFUEXOEXSZ-RITPCOANSA-N	131.175	-0.644	0	50	ABAA	in-vitro
CC1(C(=O)O)CNC1	104733300	KFNKFPRGDANMEX-UHFFFAOYSA-N	115.132	-0.320	0	50	ABAA	in-vitro
O=C1CC2(CCOCC2)NCCN1	584879963	RUPQUGZZXCAFPY-UHFFFAOYSA-N	184.239	-0.355	0	50	ABAA	
Nc1nc(C(=O)O)n[nH]1	1239568	MVRGLMCHDCMPKD-UHFFFAOYSA-N	128.091	-0.915	0	50	ABAA	in-vitro
NCCCO	1688359	WUGQZFFCHPXWKQ-UHFFFAOYSA-N	75.111	-0.673	0	50	ABAA	in-vitro
OCCCC[C@H](O)CO	2041111	ZWVMLYRJXORSEP-LURJTMIESA-N	134.175	-0.498	0	50	ABAA	in-vitro
N=C(N)NC(=N)N1CCCC1	3635995	TUOOWPGKBKCOHX-UHFFFAOYSA-N	155.205	-0.500	0	50	ABAA	
CNCC(=O)NC1CC1	4206383	RTGJBSRHLWCRQV-UHFFFAOYSA-N	128.175	-0.516	0	50	ABAA	in-vitro
O=C(O)c1cn[nH]c1C(=O)O	6025475	IKTPUTARUKSCDG-UHFFFAOYSA-N	156.097	-0.194	0	50	ABAA	in-vitro
O=C1NCC[C@H]1CO	39269931	PMVLHRHRTOBBHS-BYPYZUCNSA-N	115.132	-0.885	0	50	ABAA	
COC(=O)[C@@H]1CNC[C@@H](OC)C1	83963587	BPBNOXOFPXLREH-BQBZGAKWSA-N	173.212	-0.216	0	50	ABAA	
CCOC(=O)[C@H]1CNc2ncnn2C1	233693649	QJSILWRWGHWGRG-LURJTMIESA-N	196.210	-0.117	0	50	ABAA	
OC[C@H]1[C@@H]2OCCO[C@H]12	306474948	OYLYYNPFBRCVFB-STNDOWJSSA-N	130.143	-0.608	0	50	ABAA	
N[C@]12CCC[C@@H]1CS(=O)(=O)C2	1857782180	UFBOUFAWKIWYGP-RQJHMYQMSA-N	175.253	-0.088	0	50	ABAA	
COC[C@@H](N)C(=O)O	1691081	KNTFCRCCPLEUQZ-GSVOUGTGSA-N	119.120	-0.955	0	50	ABAA	in-vitro,metabolite
COC(=O)[C@@](C)(O)C(C)=O	2560375	LNOXHAVSBXMUOI-LURJTMIESA-N	146.142	-0.501	0	50	ABAA	
O=C(O)C(=O)N1CCCC1	4312752	JMXACIJWOAVQRN-UHFFFAOYSA-N	143.142	-0.307	0	50	ABAA	in-vitro
CN/C(=C\C(=O)OC)CC(=O)OC	5610621	STKKNMRQFMMCJM-XQRVVYSFSA-N	187.195	-0.174	0	50	ABAA	
NC(=O)c1cn[nH]c1	12398963	ZVXKYWHJBYIYNI-UHFFFAOYSA-N	111.104	-0.491	0	50	ABAA	in-vitro
CCCNC(=O)CN1CCNCC1	19803723	RFHNUQVGWJTISN-UHFFFAOYSA-N	185.271	-0.582	0	50	ABAA	in-vitro
C[C@@H](CN)OCCO	71773182	RMILBTDWDZXYPR-YFKPBYRVSA-N	119.164	-0.658	0	50	ABAA	
OC[C@@H]1CNCc2ccnn2C1	307006158	KPXJYSYAKLUERI-SSDOTTSWSA-N	167.212	-0.405	0	50	ABAA	
COC(=O)[C@@H](NC(C)=O)[C@@H](C)O	2555097	ZUINDAYECPXXNP-XINAWCOVSA-N	175.184	-0.955	0	50	ABAA	in-vitro
O=C([C@H]1CCCO1)N1CCCNCC1	12343450	ISSPTTIRJJAKRE-SECBINFHSA-N	198.266	-0.013	0	50	ABAA	in-vitro
O=C(O)C[C@H]1CNCCN1	20357845	VGEOCVZKPBSYQC-YFKPBYRVSA-N	144.174	-0.978	0	50	ABAA	in-vitro
Nc1cc(C(=O)O)c[nH]c1=O	82407164	ILYFNKIXWWNLFS-UHFFFAOYSA-N	154.125	-0.345	0	50	ABAA	in-vitro
NC1(CCO)CSC1	107396111	XQNGXZLZCBBNJF-UHFFFAOYSA-N	133.216	-0.187	0	50	ABAA	
C[C@H](O)c1cn(C)nn1	162517402	KHLJOFMIDILHNE-BYPYZUCNSA-N	127.147	-0.132	0	50	ABAA	
N[C@@H]1C=C[C@H](C(=O)O)C1	2558242	VTCHZFWYUPZZKL-CRCLSJGQSA-N	127.143	-0.026	0	50	ABAA	in-vitro
CCN1CCNC(=O)C1	39077681	PEOVTXAOQZOBEY-UHFFFAOYSA-N	128.175	-0.562	0	50	ABAA	in-vitro
C[C@H]1CNC[C@@H](CO)O1	96034492	RLUNMFUEXOEXSZ-WDSKDSINSA-N	131.175	-0.644	0	50	ABAA	in-vitro
C[C@@]1(C[C@H]2CCCN2)NC(=O)NC1=O	217455657	KLQZPAVZGUJVAF-MUWHJKNJSA-N	197.238	-0.273	0	50	ABAA	
Cn1cnc2c(N)ncnc21	330548	WRXCXOUDSPTXNX-UHFFFAOYSA-N	149.157	-0.055	0	50	ABAA	biogenic,in-vivo
Cc1cc(N)c(=O)[nH]n1	391334	CHXJEGAWOLOLIO-UHFFFAOYSA-N	125.131	-0.339	0	50	ABAA	in-vitro
CC[C@](C)(O)N1CNC(=S)NC1	396721	XXNXAVVVTBJDSW-ZETCQYMHSA-N	189.284	-0.200	0	50	ABAA	
C[C@H](N)CC(=O)O	2034865	OQEBBZSWEGYTPG-VKHMYHEASA-N	103.121	-0.192	0	50	ABAA	endogenous,in-man
CNC[C@H]1CCC(=O)N1C	20441745	CUMJDXAYOUVNEC-ZCFIWIBFSA-N	142.202	-0.173	0	50	ABAA	
CCOC(=O)c1cn[nH]n1	33943379	BMGCDMZWMQQHMI-UHFFFAOYSA-N	141.130	-0.019	0	50	ABAA	
CC(C)(C)OC(=O)NCC(N)=O	36466578	RHONTQZNLFIDCQ-UHFFFAOYSA-N	174.200	-0.004	0	50	ABAA	
COCCNc1nc(N)cc(=O)[nH]1	40162993	VGZCVBMNQVCJER-UHFFFAOYSA-N	184.199	-0.590	0	50	ABAA	
NNC1CCOCC1	89222928	CMXVPHSHKFQSHM-UHFFFAOYSA-N	116.164	-0.371	0	50	ABAA	in-vitro
CN(C)CCOC(=O)CO	1536221425	FEZGDJARTFLGFZ-UHFFFAOYSA-N	147.174	-0.917	0	50	ABAA	
N[C@@]1(C(=O)O)C[C@H](O)C12CCC2	1857529573	FPRKZYXRXCWICT-YLWLKBPMSA-N	171.196	-0.297	0	50	ABAA	
NC(=O)Cn1ccnc1	105135	MEAVLRNBGURMFI-UHFFFAOYSA-N	125.131	-0.632	0	50	ABAA	in-vitro
CC(=O)O[C@H]1CC(=O)N1	4521094	OEYMQQDJCUHKQS-YFKPBYRVSA-N	129.115	-0.605	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCC(=O)NC1	71864421	YORUFIOEZHJAEZ-YFKPBYRVSA-N	157.169	-0.314	0	50	ABAA	in-vitro
CN1CC2(CNC2)C1	91241696	ALPTZPFVGLVIKK-UHFFFAOYSA-N	112.176	-0.479	0	50	ABAA	in-vitro
O=S1(=O)C[C@H]2O[C@@H]2C1	100021619	SZAIAWVGWTXVMB-QWWZWVQMSA-N	134.156	-0.818	0	50	ABAA	
CS(=O)(=O)N1CC[C@@H](CCO)C1	162378718	ZNODQXYEQDCKKW-ZETCQYMHSA-N	193.268	-0.350	0	50	ABAA	
C[C@@H](N)CNC(=O)CCCC(=O)O	308416242	QYPYNEKDTFKJSS-ZCFIWIBFSA-N	188.227	-0.295	0	50	ABAA	
CCC(=O)CO	2005854	GFAZHVHNLUBROE-UHFFFAOYSA-N	88.106	-0.042	0	50	ABAA	endogenous,in-man
NC(=O)C1(C(=O)O)CCC1	2599094	IMVNGQDQHJICRV-UHFFFAOYSA-N	143.142	-0.273	0	50	ABAA	in-vitro
O=C1C=CCCNC(=O)N1	5494322	PWVTXOSYCBFAJU-UHFFFAOYSA-N	140.142	-0.228	0	50	ABAA	
O=C1C=C(Br)C(=O)N1	13379821	QBLRHWLVSHLMSP-UHFFFAOYSA-N	175.969	-0.078	0	50	ABAA	in-vitro
Nc1nnco1	17302975	APKZPKINPXTSNL-UHFFFAOYSA-N	85.066	-0.348	0	50	ABAA	in-vitro
CCN1CCN(c2n[nH]c(N)n2)CC1	83141734	SAMZQBGUFKVIOK-UHFFFAOYSA-N	196.258	-0.471	0	50	ABAA	
COC(=O)C1(CO)CCOCC1	90726875	XQEOKSHYYARIRN-UHFFFAOYSA-N	174.196	-0.052	0	50	ABAA	in-vitro
O=C1C[C@@H](CO)CCCN1	215123644	OUSRNAOYMMGUOO-LURJTMIESA-N	143.186	-0.105	0	50	ABAA	
OC1(O)CCNCC1	155142	TUDHHJQPQZFEIH-UHFFFAOYSA-N	117.148	-0.949	0	50	ABAA	in-vitro
NCc1ncc[nH]1	1235120	CRZDNISJUXVSKX-UHFFFAOYSA-N	97.121	-0.132	0	50	ABAA	in-vitro
COC(=O)c1cc(C(=O)OC)n(C)n1	8700362	WGTJNBANTMXQHD-UHFFFAOYSA-N	198.178	-0.007	0	50	ABAA	in-vitro
NC[C@@H]1CCCC(=O)N1	68575387	KHOKAABYNKJTSO-YFKPBYRVSA-N	128.175	-0.386	0	50	ABAA	in-vitro
N[C@H]1C[C@H](O)C1	100030725	JLUZCHOYSPEHES-ZXZARUISSA-N	87.122	-0.532	0	50	ABAA	
CON1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	100697652	KBKABFPEBVAROK-GBNDHIKLSA-N	195.174	-0.514	0	50	ABAA	
CCOC1(C(=O)O)CNC1	169805926	RLENEUIXGITAMT-UHFFFAOYSA-N	145.158	-0.551	0	50	ABAA	in-vitro
O=C1NN[C@@H]2C=C([N+](=O)[O-])C=C[C@H]12	252492238	MGKCSCRXZRIECA-NTSWFWBYSA-N	181.151	-0.664	0	50	ABAA	
CNNc1cc(C(N)=O)ccn1	536952216	BHMQSZJCDBGOTB-UHFFFAOYSA-N	166.184	-0.273	0	50	ABAA	
COCN1CC(=O)CC(=O)C1	725243801	ILIDUEJGGOQIQP-UHFFFAOYSA-N	157.169	-0.566	0	50	ABAA	
CNCCCN	1586437	QHJABUZHRJTCAR-UHFFFAOYSA-N	88.154	-0.445	0	50	ABAA	in-vitro
CC[C@H]1NCCNC1=O	5907687	BAOOEQIOVFBREJ-RXMQYKEDSA-N	128.175	-0.516	0	50	ABAA	in-vitro
CC(C)(N)CN	19366925	OPCJOXGBLDJWRM-UHFFFAOYSA-N	88.154	-0.318	0	50	ABAA	in-vitro
NOCCN1CCOCC1	19785829	NRYJIKFQAFBQJF-UHFFFAOYSA-N	146.190	-0.791	0	50	ABAA	
N[C@H]1CCN(C2COC2)C1	71791873	PFMPDNZPMZCNHS-LURJTMIESA-N	142.202	-0.582	0	50	ABAA	
CN1CCO[C@@]2(CCNC2)C1	82406238	WBBPYKLNPOWPBD-MRVPVSSYSA-N	156.229	-0.320	0	50	ABAA	in-vitro
C[C@H]1CNCCN1	84317010	JOMNTHCQHJPVAZ-YFKPBYRVSA-N	100.165	-0.432	0	50	ABAA	in-vitro
CN1C[C@H](C(=N)N)CC1=O	90584482	WYYOHACCDYBJNP-SCSAIBSYSA-N	141.174	-0.599	0	50	ABAA	in-vitro
NCc1noc(CNC(=O)C2CC2)n1	169676249	ZZKWZGBLLRKTML-UHFFFAOYSA-N	196.210	-0.446	0	50	ABAA	
Cn1cnc2c(C(=O)O)n[nH]c2c1=O	1857779002	ALHDWUGBCJLIKS-UHFFFAOYSA-N	194.150	-0.645	0	50	ABAA	
COC(=O)C(OC)OC	388572	NZTCVGHPDWAALP-UHFFFAOYSA-N	134.131	-0.222	0	50	ABAA	
CCNC(=O)NC	3628841	IABRWXCXQSTUSS-UHFFFAOYSA-N	102.137	-0.065	0	50	ABAA	
COCn1cnc(N)n1	15635457	DEVALVYCKJZHRY-UHFFFAOYSA-N	128.135	-0.536	0	50	ABAA	in-vitro
CNC(=O)[C@@H]1CCNC1	19686044	BVOWXWSHDIGNRE-RXMQYKEDSA-N	128.175	-0.658	0	50	ABAA	in-vitro
O=c1n(CO)c2ccccc2n1CO	20198617	CNGROZGOFRTGFU-UHFFFAOYSA-N	194.190	-0.297	0	50	ABAA	
CN[C@H](C)C(=O)N(C)C	20308006	RIUXWVNHMYQLQY-RXMQYKEDSA-N	130.191	-0.318	0	50	ABAA	in-vitro
CN[C@H](C)C(=O)OC	59167817	PQIUHUKRJAOTLS-SCSAIBSYSA-N	117.148	-0.233	0	50	ABAA	in-vitro
C[C@@H]1OCC[C@@H](O)[C@H]1O	71774003	UXUFMKFUJJLWKM-JKUQZMGJSA-N	132.159	-0.483	0	50	ABAA	
N[C@@H]1COCCC12OCCO2	95628876	MKUXRXRMIKBPCS-ZCFIWIBFSA-N	159.185	-0.523	0	50	ABAA	in-vitro
CN1CCC[C@@H](CNC(=N)N)C1	145036803	IJRDIXHQDHCVJP-ZETCQYMHSA-N	170.260	-0.189	0	50	ABAA	
OC[C@@H]1C[C@H]2CN[C@H]2C1	958720336	OSCZNARSWBILKL-VQVTYTSYSA-N	127.187	-0.023	0	50	ABAA	
O=C1N(CCO)CCC[C@@]12CCCN2	2356140937	SEGRJVRLMJLFOM-JTQLQIEISA-N	198.266	-0.277	0	50	ABAA	
CCCNC(=O)CNC	2641111	MBENNMIHCNYUJD-UHFFFAOYSA-N	130.191	-0.268	0	50	ABAA	in-vitro
NCCCN1C(=O)CCC1=O	3092771	NDRCCTSDWGOJPZ-UHFFFAOYSA-N	156.185	-0.516	0	50	ABAA	in-vitro
CN(C)C[C@H]1CNCCO1	6490385	KNCQHMMKDOIHRT-SSDOTTSWSA-N	144.218	-0.464	0	50	ABAA	in-vitro
CCOC(=O)[C@@]1(C)NC(=O)NC1=O	6655824	GWFSZBDZZNQAHY-ZETCQYMHSA-N	186.167	-0.852	0	50	ABAA	
NC(=O)c1csc(N)n1	17005372	YSNYFPFEBBRSHS-UHFFFAOYSA-N	143.171	-0.176	0	50	ABAA	in-vitro
CCOC(=O)/C=C1/NCCNC1=O	17888540	OMOSGPZSZJCWHI-AATRIKPKSA-N	184.195	-0.847	0	50	ABAA	
COC(=O)c1cncc(N)n1	39057657	MFQOPTGQOOILCR-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
C[C@@H]1OCCNC1=O	39647943	LEGKNUIZNFTVBI-BYPYZUCNSA-N	115.132	-0.479	0	50	ABAA	in-vitro
CN1CC[C@H](CN)CC1=O	44682275	MKWVHTNYTUGQGA-LURJTMIESA-N	142.202	-0.187	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCNC(=O)C1	83749485	BIESXMIFDWYKTQ-YFKPBYRVSA-N	157.169	-0.314	0	50	ABAA	in-vitro
C[C@@H]1C[C@H](N)CCS1(=O)=O	202836754	HIJDEVKEEJKWST-PHDIDXHHSA-N	163.242	-0.089	0	50	ABAA	
Cn1c(Cl)cc(=O)n(C)c1=O	333864	VATQPUHLFQHDBD-UHFFFAOYSA-N	174.587	-0.263	0	50	ABAA	in-vitro
CCS(=O)(=O)N1CCNCC1	356407	BIYGAOBOLDXNHM-UHFFFAOYSA-N	178.257	-0.759	0	50	ABAA	
NCCCC[C@H](N)C(=O)O	1532522	KDXKERNSBIXSRK-YFKPBYRVSA-N	146.190	-0.473	0	50	ABAA	endogenous,fda
N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O	2568218	GZOVEPYOCJWRFC-HZLVTQRSSA-N	159.141	-0.881	0	50	ABAA	endogenous,in-man
O=C(O)[C@H]1CCO1	16083112	ZKCXAZCRQJSFTQ-GSVOUGTGSA-N	102.089	-0.140	0	50	ABAA	in-vitro
COCn1cc(C=O)nn1	67425346	LVFDJMKABUVNGL-UHFFFAOYSA-N	141.130	-0.306	0	50	ABAA	in-vitro
CCCC(C(N)=O)C(N)=O	71774269	OOLKYZNITCOUFL-UHFFFAOYSA-N	144.174	-0.627	0	50	ABAA	
CC1(C)CNC[C@@H](CO)O1	91692675	UIJHJZKEAMDADZ-LURJTMIESA-N	145.202	-0.254	0	50	ABAA	in-vitro
C=CC(=O)N1CCNC(=O)C[C@@H]1C	575560177	RZKIJQSEQQWTDC-ZETCQYMHSA-N	182.223	-0.091	0	50	ABAA	
CC1(C)NC[C@H]1O	953116668	LIKWVCWXVKHDSZ-SCSAIBSYSA-N	101.149	-0.271	0	50	ABAA	
NCc1cc[nH]n1	4244020	IYSPNYLFKSTATA-UHFFFAOYSA-N	97.121	-0.132	0	50	ABAA	in-vitro
CN(C)CC(=O)N[C@H]1CCCNCC1	19686418	MTLCZUMFHZTWMF-VIFPVBQESA-N	199.298	-0.194	0	50	ABAA	
COC(=O)[C@H]1NCCc2nc[nH]c21	95221245	FZPHSUBVENHRPC-ZETCQYMHSA-N	181.195	-0.231	0	50	ABAA	in-vitro
CC(=O)c1ncn2c(=O)n(C)nnc12	114615940	QXYCTGXCOQXVRU-UHFFFAOYSA-N	193.166	-0.974	0	50	ABAA	
CCOC(=O)C1CNC1	16697862	CMXMEUUHZBOBGZ-UHFFFAOYSA-N	129.159	-0.231	0	50	ABAA	in-vitro
Oc1cc2c(nn1)CNCC2	95628798	ZSYBGJJLEBFLDW-UHFFFAOYSA-N	151.169	-0.172	0	50	ABAA	
Nc1cc(CO)nc(CO)c1	117786673	DCTUDWALVLSNML-UHFFFAOYSA-N	154.169	-0.352	0	50	ABAA	
NC(=O)[C@]12C[C@H]1CCCN2	140380008	AKHNEDGQGKATTE-VDTYLAMSSA-N	140.186	-0.386	0	50	ABAA	
CC1(C)OC[C@@H]([C@@](C)(O)CO)O1	197135238	VEVJWYFNIUERBD-XPUUQOCRSA-N	176.212	-0.119	0	50	ABAA	biogenic
O=[PH](O)O	245204350	ABLZXFCXXLZCGV-UHFFFAOYSA-N	81.995	-0.639	0	50	ABAA	in-vitro
C[C@@H](C(N)=O)n1cnc(N)c1	685951117	KTWOHFZAKSNQPD-BYPYZUCNSA-N	154.173	-0.488	0	50	ABAA	
CC(C)OC[C@@H](N)C1(O)COC1	958528958	ZWCGMESXBSGVMN-SSDOTTSWSA-N	175.228	-0.500	0	50	ABAA	
Cc1nc(C(=O)O)cn(C)c1=O	2325893844	MSQNEKIRUYGPAM-UHFFFAOYSA-N	168.152	-0.213	0	50	ABAA	
Nc1ccc(=O)[nH]c1N	34624250	WXTVUJOEPJQTBH-UHFFFAOYSA-N	125.131	-0.461	0	50	ABAA	
CCOC(OCC)[C@@H](O)CNC	62718857	UHIROOBHTCTDSU-ZETCQYMHSA-N	177.244	-0.034	0	50	ABAA	
Cn1cc(N2CCC(=O)NC2=O)cn1	86785668	NSYXGIROQFTPPC-UHFFFAOYSA-N	194.194	-0.134	0	50	ABAA	
NC(=O)N[C@@H]1CCCNCC1	215685499	FDPBEKRDJYDLHO-ZCFIWIBFSA-N	157.217	-0.203	0	50	ABAA	
O=C(O)C1(n2cncn2)CC1	223643395	YIHIZHJNIXDDSO-UHFFFAOYSA-N	153.141	-0.148	0	50	ABAA	
C=CC(=O)N1CC(NC(=O)NC)C1	823828959	VRVTWAVSJKIBSY-UHFFFAOYSA-N	183.211	-0.688	0	50	ABAA	
C[C@@]12CNC[C@]1(CO)C2	1772718043	HFXDZFUQSKAQNC-RQJHMYQMSA-N	127.187	-0.022	0	50	ABAA	
COC(=O)[C@@H]1[C@H]2CN[C@@H]1[C@@H](O)C2	1775956480	FXMWYHUMBZLATM-XZBKPIIZSA-N	171.196	-0.872	0	50	ABAA	
Cn1cc(CN)cn1	32356	KFTRXTSNTQSGNE-UHFFFAOYSA-N	111.148	-0.121	0	50	ABAA	in-vitro
NC[C@H]1CCC(=O)N1	13331597	GFOAHABINHRDKL-SCSAIBSYSA-N	114.148	-0.776	0	50	ABAA	in-vitro
O=C(O)C(=O)Nc1nncs1	19092070	BKRSPAQARUBDQM-UHFFFAOYSA-N	173.153	-0.439	0	50	ABAA	in-vitro
O=Cc1c[nH]nc1C(=O)O	42384355	WLJIPMNJIBKQON-UHFFFAOYSA-N	140.098	-0.080	0	50	ABAA	in-vitro
CN1N=CCC1=O	100003567	NNZXDXMEXBYSRF-UHFFFAOYSA-N	98.105	-0.166	0	50	ABAA	
O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]1[C@]15[C@@H]2[C@@H]3[C@@]41[C@H]5O	247778739	ZJDGXXZQWCKVNQ-GWGRLUGRSA-N	162.188	-0.540	0	50	ABAA	
CC(=O)NC(C)NC(C)=O	400151	SJSZBOAQWPKFMU-UHFFFAOYSA-N	144.174	-0.395	0	50	ABAA	
OCCSCCO	1693386	YODZTKMDCQEPHD-UHFFFAOYSA-N	122.189	-0.296	0	50	ABAA	endogenous,world
C[C@](N)(CC(=O)O)C(=O)O	2516276	CWAYDJFPMMUKOI-YFKPBYRVSA-N	147.130	-0.737	0	50	ABAA	in-vitro
O=C(O)[C@@H]1C[C@@H](C(=O)O)CN1	3796127	NRSBQSJHFYZIPH-DMTCNVIQSA-N	159.141	-0.866	0	50	ABAA	in-vitro
Nc1nc(=O)[nH]c2[nH]ncc12	5784149	KTQYLKORCCNJTQ-UHFFFAOYSA-N	151.129	-0.772	0	50	ABAA	in-vitro
CC(=O)O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12	34534387	ASUQMWUAFHPXOG-ULAWRXDQSA-N	188.179	-0.923	0	50	ABAA	in-vitro
Cn1ccnc1C(=N)N	39073750	GVVKIVVYVZOKIP-UHFFFAOYSA-N	124.147	-0.296	0	50	ABAA	in-vitro
COC(=O)c1nn(C)c2c1CNCC2	72209777	MGIANVZIADBITO-UHFFFAOYSA-N	195.222	-0.148	0	50	ABAA	in-vitro
Nc1ncc(F)c2nncn12	253579361	ZNRZCMVJHACZDM-UHFFFAOYSA-N	153.120	-0.154	0	50	ABAA	
CO[C@@H](CCS(C)(=O)=O)C(=O)O	1875391734	CVROQCLSIPSAQP-YFKPBYRVSA-N	196.224	-0.479	0	50	ABAA	
Cc1cn(C)c(=O)[nH]c1=O	403073	GKMIDMKPBOUSBQ-UHFFFAOYSA-N	140.142	-0.618	0	50	ABAA	in-vitro
OC[C@H](O)CN1CCCC1	405112	MFPZRSWYUKWRIQ-SSDOTTSWSA-N	145.202	-0.565	0	50	ABAA	in-vitro
C[C@]1(NCCO)CCS(=O)(=O)C1	3866031	SYXGZQKBWXSACH-ZETCQYMHSA-N	193.268	-0.855	0	50	ABAA	in-vitro
NC1=N[C@H](C(=O)O)CS1	16970376	VHPXSBIFWDAFMB-REOHCLBHSA-N	146.171	-0.499	0	50	ABAA	in-vitro
NC(=O)CCn1cccn1	34224268	JAMWWGXYGGGMGS-UHFFFAOYSA-N	139.158	-0.242	0	50	ABAA	
O[C@@H]1C[C@H]2CNC[C@H]1C2	238689246	HEZQDMDQUVBDOA-RRKCRQDMSA-N	127.187	-0.023	0	50	ABAA	
CCOC(=O)Cc1nc(O)nc(O)n1	536948727	QNUYNQIIYRUTLW-UHFFFAOYSA-N	199.166	-0.612	0	50	ABAA	
Cc1ncn2c1C(=O)NC[C@@H]2O	1857781097	KWGCVXLAKWLZTO-YFKPBYRVSA-N	167.168	-0.574	0	50	ABAA	
NC1CN(c2ncc(C(=O)O)cn2)C1	1875296644	HDBAGCQYAWHFBV-UHFFFAOYSA-N	194.194	-0.678	0	50	ABAA	
N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O	2567711	GZOVEPYOCJWRFC-UZBSEBFBSA-N	159.141	-0.881	0	50	ABAA	endogenous,in-man
O=C1C=CCN1	32297146	CDCHBOQVXIGZHA-UHFFFAOYSA-N	83.090	-0.328	0	50	ABAA	in-vitro
CN1CCC(S(N)(=O)=O)CC1	50350028	PDBKYXPVRLPNCU-UHFFFAOYSA-N	178.257	-0.631	0	50	ABAA	in-vitro
CN(C)CC1CNC1	66340134	MSHQGNNZIQLBHV-UHFFFAOYSA-N	114.192	-0.233	0	50	ABAA	in-vitro
O=C1N=C(O)C[C@]12CCNC2	67425251	VCXLPWQUPBNBSC-ZETCQYMHSA-N	154.169	-0.147	0	50	ABAA	
COC(=O)[C@H]1[C@H]2CNC[C@H]21	215643631	LITPBZMWZQGLEL-FPFOFBBKSA-N	141.170	-0.375	0	50	ABAA	in-vitro
COCCNC(=O)c1nc(N)no1	252497144	PZXRAUFMIMYQIG-UHFFFAOYSA-N	186.171	-0.972	0	50	ABAA	
C[C@H]1C(=O)N(N)C(=O)N1C	521399474	NFTKFOWKOSHIDP-VKHMYHEASA-N	143.146	-0.857	0	50	ABAA	
CC1(C)[C@@H](O)C[C@@]1(N)C(=O)O	1857780061	FFLRWPARLVUGPT-MHTLYPKNSA-N	159.185	-0.441	0	50	ABAA	
O=S1(=O)CCC[C@H]1CCO	1857782943	FAQAIVBTGNCEAW-LURJTMIESA-N	164.226	-0.054	0	50	ABAA	
Cc1nc(N)nc(N(C)C)n1	76646	DUAYDERMVQWIJD-UHFFFAOYSA-N	153.189	-0.172	0	50	ABAA	in-vitro
CCN(CC)C[C@@H](O)CO	407012	LTACQVCHVAUOKN-SSDOTTSWSA-N	147.218	-0.319	0	50	ABAA	
CCOC(=O)Cc1nnnn1C	1504954	HLBZHKKLMFWCSY-UHFFFAOYSA-N	170.172	-0.684	0	50	ABAA	
Cc1nc(=O)nc(N)[nH]1	14989103	UUTHDVPZNWJUFV-UHFFFAOYSA-N	126.119	-0.944	0	50	ABAA	in-vitro
CCNC(=O)CN1CCNCC1	22934499	RJUPRYFFXQYDFM-UHFFFAOYSA-N	171.244	-0.972	0	50	ABAA	in-vitro
O[C@@H]1CN2CC[C@@H]1C2	34301001	RYUPTWCEWSUXQZ-PHDIDXHHSA-N	113.160	-0.317	0	50	ABAA	
NC(=O)Nc1cnccn1	39375423	VRJZAXSEHHYIMD-UHFFFAOYSA-N	138.130	-0.033	0	50	ABAA	
COC(=O)c1ccn[nH]c1=O	82046606	RKQKUIQFNORDEO-UHFFFAOYSA-N	154.125	-0.444	0	50	ABAA	in-vitro
COC[C@@H]1CCCN1N	86040405	BWSIKGOGLDNQBZ-LURJTMIESA-N	130.191	-0.029	0	50	ABAA	in-vitro
CO[C@@H]1CN(C)C[C@H]1O	140674973	WVGMGFKCXPENCY-PHDIDXHHSA-N	131.175	-0.692	0	50	ABAA	in-vitro
CN1CC2(CCN2)C1	142829074	ZPAJIQSAXYITPM-UHFFFAOYSA-N	112.176	-0.336	0	50	ABAA	
NC1(C(=O)O)CC(=O)C1	1857783316	AYWACIBPTGPWIN-UHFFFAOYSA-N	129.115	-0.869	0	50	ABAA	
O=C(NCCO)[C@@H]1CCCNC1	2576112	RFPHDGCQINZWOO-SSDOTTSWSA-N	172.228	-0.906	0	50	ABAA	in-vitro
NCc1cc(=O)[nH]cn1	19093397	VYOICLJSGPUPPE-UHFFFAOYSA-N	125.131	-0.771	0	50	ABAA	in-vitro
CCN(CC)CCNCCN	19365683	CEFDTSBDWYXVHY-UHFFFAOYSA-N	159.277	-0.124	0	50	ABAA	
OCc1ncccn1	22016724	HZGCZRCZOMANHK-UHFFFAOYSA-N	110.116	-0.031	0	50	ABAA	in-vitro
NC(=O)[C@H]1CC[C@H](N)CC1	113926204	UDPBBKMADGQOBX-OLQVQODUSA-N	142.202	-0.011	0	50	ABAA	
N=c1[nH]nc(C(=O)N2CCCC2)o1	1875268824	VXPUDCURDCKLHW-UHFFFAOYSA-N	182.183	-0.282	0	50	ABAA	
Cn1cnc(=N)c2[nH]cnc21	403086	ZPBYVFQJHWLTFB-UHFFFAOYSA-N	149.157	-0.224	0	50	ABAA	in-vitro
C[C@@H]1C[C@@H](C(=O)O)NC(=S)N1	1456650	GCRRQALGTLXDHL-DMTCNVIQSA-N	174.225	-0.304	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CC[C@H](O)CN1	5134646	RKEYKDXXZCICFZ-WHFBIAKZSA-N	145.158	-0.816	0	50	ABAA	endogenous,in-man
N[C@H]1CCOC1	6293198	MIPHRQMEIYLZFZ-BYPYZUCNSA-N	87.122	-0.266	0	50	ABAA	in-vitro
Nc1ccc(=O)[nH]c1	11757519	GDOIKKMNCIMDAO-UHFFFAOYSA-N	110.116	-0.043	0	50	ABAA	in-vitro
CNOC	32098754	KRKPYFLIYNGWTE-UHFFFAOYSA-N	61.084	-0.233	0	50	ABAA	
CCC[C@@H](N)C(=O)NC	36872597	NCPLOFZQPMSMOH-RXMQYKEDSA-N	130.191	-0.140	0	50	ABAA	in-vitro
O=C(O)c1cccc(=O)n1O	38220309	QJEZBSWVHDOAFS-UHFFFAOYSA-N	155.109	-0.216	0	50	ABAA	in-vitro
CC(C)N(C=O)CCO	44122832	QNISGTQMYHFHFB-UHFFFAOYSA-N	131.175	-0.155	0	50	ABAA	
CN[C@@H]1CCCNC1	95192362	LJAXTAOSOVPBQH-ZCFIWIBFSA-N	114.192	-0.042	0	50	ABAA	in-vitro
COC(=O)Cn1cc(C=O)nn1	216517149	GKKHYYZLQGIYMI-UHFFFAOYSA-N	169.140	-0.736	0	50	ABAA	
CCOC(=O)[C@@H]1CNCC12COC2	238796124	QCQPYEGWJXOVLA-ZETCQYMHSA-N	185.223	-0.215	0	50	ABAA	
C=CC(=O)N1CC(=O)N[C@H](C)C1	307623527	FBMJJVRGBHZZAY-ZCFIWIBFSA-N	168.196	-0.481	0	50	ABAA	
O=C1O[C@@H]2CCNC[C@H]2O1	1535643791	NTOJWHDZDGQWAD-RFZPGFLSSA-N	143.142	-0.116	0	50	ABAA	
O=C(O)[C@H]1NCCOC12CCC2	1857783180	WXURGASJCCYQPJ-ZCFIWIBFSA-N	171.196	-0.018	0	50	ABAA	
CO[C@H]1CC(=O)N(C2CCNCC2)C1	1857783705	SWNUKIVAWDUOOP-VIFPVBQESA-N	198.266	-0.014	0	50	ABAA	
OCCCc1nnc2n1CCOCC2	2356168083	OPTXMXYJTNUGBQ-UHFFFAOYSA-N	197.238	-0.224	0	50	ABAA	
O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1	391119	UKZDIMBDWHZXOK-VVJJHMBFSA-N	174.108	-0.913	0	50	ABAA	in-vitro
CC1(C)O[C@H]2C(=O)O[C@@H](CO)[C@H]2O1	1637057	NHHKFJCWLPPNCN-KVQBGUIXSA-N	188.179	-0.576	0	50	ABAA	in-vitro
N[C@@H](Cc1c[nH]c(S)n1)C(=O)O	2508135	FVNKWWBXNSNIAR-BYPYZUCNSA-N	187.224	-0.347	0	50	ABAA	in-vitro
C[C@H]1CNC[C@@H](C)N1CC(N)=O	68914243	XCXHUKQRFJSDGZ-KNVOCYPGSA-N	171.244	-0.846	0	50	ABAA	
CNC(=O)N1CCC[C@@H](N)C1	116324511	RIBALLSLJGZPRV-ZCFIWIBFSA-N	157.217	-0.251	0	50	ABAA	
CC1(C)N=c2c(N)cccc2=[N+]1[O-]	439835	DCOIWCKBHWONHY-UHFFFAOYSA-N	177.207	-0.373	0	50	ABAA	
O=C(O)c1cncc(C(=O)NCO)c1	1568343	HKGBHMNJZSMULR-UHFFFAOYSA-N	196.162	-0.541	0	50	ABAA	in-vitro
OCCN1CC1	1681819	VYONOYYDEFODAJ-UHFFFAOYSA-N	87.122	-0.706	0	50	ABAA	in-vitro
C[C@H]1CNC(=S)N1	1865506	NGZJXCFNBVJLQN-VKHMYHEASA-N	116.189	-0.147	0	50	ABAA	in-vitro
COCCn1cnnc1[C@H](C)N	12401977	HXCYXHDIFPGSHJ-LURJTMIESA-N	170.216	-0.056	0	50	ABAA	in-vitro
CC(=O)OCN1CCC(N)CC1	36533636	WMLHKEXQROEZBR-UHFFFAOYSA-N	172.228	-0.070	0	50	ABAA	in-vitro
C[C@H]1CN(C(=O)C(=O)O)C[C@@H](C)N1	225475927	VGPTVDJENDPBES-OLQVQODUSA-N	186.211	-0.720	0	50	ABAA	
CN1C[C@@H]2OCCN[C@@H]2C1	250588837	HBQXTZXLQBSTCJ-RQJHMYQMSA-N	142.202	-0.711	0	50	ABAA	
CC(=O)C[C@@H](C)NS(N)(=O)=O	717012674	VDVPPUFYUWIODA-SCSAIBSYSA-N	180.229	-0.853	0	50	ABAA	
CNCC(=O)N1CCCC1	4218880	ZCPADTVDGNXMOD-UHFFFAOYSA-N	142.202	-0.172	0	50	ABAA	in-vitro
C[C@H](CN)n1cncn1	4502564	ZDGKUKFHKBGSDZ-RXMQYKEDSA-N	126.163	-0.202	0	50	ABAA	in-vitro
O=C1COCC2(CC2)N1	85224193	MRQICWAEJUUHEU-UHFFFAOYSA-N	127.143	-0.335	0	50	ABAA	in-vitro
O=C(CO)N1CCCC1	11638819	RWGVUODVPQFWCJ-UHFFFAOYSA-N	129.159	-0.399	0	50	ABAA	in-vitro
NCC(=O)NCc1ccccn1	11805409	WMZPHHADOVYGMG-UHFFFAOYSA-N	165.196	-0.344	0	50	ABAA	in-vitro
OCCN1CCCNCC1	19850229	IXKNVDAHLCFGCV-UHFFFAOYSA-N	144.218	-0.726	0	50	ABAA	in-vitro
CN1C[C@@H]2C[C@H](C1)N2	83267251	PWOVIVDQSUNZNN-OLQVQODUSA-N	112.176	-0.338	0	50	ABAA	
NCC1(N2CCCC2)COC1	95630816	DRYDNKGEQSVGBB-UHFFFAOYSA-N	156.229	-0.190	0	50	ABAA	in-vitro
C[C@@]1([C@H]2CCCO2)NC(=O)NC1=O	168248781	HGXBGKGIQWSQNS-XRGYYRRGSA-N	184.195	-0.237	0	50	ABAA	
N[C@H](Cc1cc(O)ncn1)C(=O)O	238592494	LMKVAFXOGILNGT-RXMQYKEDSA-N	183.167	-0.863	0	50	ABAA	
OC[C@@]12CC[C@@](CO)(O1)[C@@H]1CNC[C@H]12	1857780584	URCYDKLKEWOHCF-KYXWUPHJSA-N	199.250	-0.892	0	50	ABAA	
CNS(=O)(=O)CCC(=O)O	20244738	MZDBJRROCIFXFX-UHFFFAOYSA-N	167.186	-0.990	0	50	ABAA	in-vitro
NCC1CC(O)C1	72194092	KOAINJWHBAJGSO-UHFFFAOYSA-N	101.149	-0.284	0	50	ABAA	
CC1=NNC(=O)[C@H]1CCO	100127769	GCKLKGJKIRVDQB-YFKPBYRVSA-N	142.158	-0.509	0	50	ABAA	
C[C@H](CC#N)[C@H](N)C(=O)O	259577520	JVHHJLZSNDAQRJ-UHNVWZDZSA-N	142.158	-0.052	0	50	ABAA	
CC(C)(C(=O)O)[N@]1C[C@H]1C(=O)O	1857525009	YVAZAZKBSOHSTO-RNHFCUEFSA-N	173.168	-0.382	0	50	ABAA	
CN1CCN(c2cc(N)ncn2)CC1	39641299	NBVLAXUVAVBGGR-UHFFFAOYSA-N	193.254	-0.189	0	50	ABAA	
O=C1NS(=O)(=O)[C@H]2CC[C@@H]12	1857783957	VJXHOWIHFKURNF-DMTCNVIQSA-N	161.182	-0.775	0	50	ABAA	
C[C@H](O)[C@H](C)CO	393238	GNBPEYCZELNJMS-UHNVWZDZSA-N	104.149	-0.004	0	50	ABAA	
O=C(O)CNC(=O)C(F)(F)F	1568170	IFAXXCBMQJNCCF-UHFFFAOYSA-N	171.074	-0.251	0	50	ABAA	in-vitro
O=C(O)CN1C(=O)CSC1=O	3865885	WHBNKGILKCASDH-UHFFFAOYSA-N	175.165	-0.234	0	50	ABAA	in-vitro
NC(=O)[C@H]1CCCCN1	3883560	XIMBESZRBTVIOD-RXMQYKEDSA-N	128.175	-0.386	0	50	ABAA	in-vitro
CC(C)NS(=O)(=O)N(C)C	4508118	XVAKPNZWBHETBE-UHFFFAOYSA-N	166.246	-0.209	0	50	ABAA	
CC1(S(N)(=O)=O)CC1	39053873	ATJVVVCODTXRAE-UHFFFAOYSA-N	135.188	-0.173	0	50	ABAA	in-vitro
N[C@@H]1CCN(c2cc(=O)[nH]cn2)C1	166024673	IGVQUCRVYSZDQL-ZCFIWIBFSA-N	180.211	-0.693	0	50	ABAA	
N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1	253428897	ROPAYOUEKKPZNL-FSDSQADBSA-N	153.185	-0.484	0	50	ABAA	
CCc1n[nH]cc1N(CCO)CCO	685948473	OVXNRBQCGFPLLZ-UHFFFAOYSA-N	199.254	-0.237	0	50	ABAA	
O[C@@H]1CCC[C@H]1O	388466	VCVOSERVUCJNPR-RFZPGFLSSA-N	102.133	-0.108	0	50	ABAA	in-vitro
O=C(O)Cn1cccnc1=O	819020	KBXHYBZGGLURJU-UHFFFAOYSA-N	154.125	-0.672	0	50	ABAA	in-vitro
NC(=O)c1cncc(C(N)=O)c1	1605381	ANNOWMBWHHKGLN-UHFFFAOYSA-N	165.152	-0.721	0	50	ABAA	in-vitro
C[S@](=N)(=O)CC[C@H](N)C(=O)O	12366795	SXTAYKAGBXMACB-AUIPBDMJSA-N	180.229	-0.535	0	50	ABAA	endogenous,in-man
Nc1n[nH]c(CCC(=O)O)n1	12399064	AKCLMRLUECNBLP-UHFFFAOYSA-N	156.145	-0.596	0	50	ABAA	
Nc1cn[nH]c1C(=O)O	26895189	SHRRRNSPESGSCM-UHFFFAOYSA-N	127.103	-0.310	0	50	ABAA	in-vitro
CN1C[C@H]2CNC[C@@H]2C1	26898421	YQURLNGUWNDBIR-RNFRBKRXSA-N	126.203	-0.233	0	50	ABAA	in-vitro
COC(=O)[C@]1(F)CCNC1	72266422	VQPLTCRXZJGCLO-LURJTMIESA-N	147.149	-0.139	0	50	ABAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2NCCO[C@@H]2C1	257913726	BFYLCCLUGZLHTP-DSYKOEDSSA-N	171.196	-0.162	0	50	ABAA	
O=S1(=O)CCNCCCCCN1	1535541404	NREOUXMSUVLYBE-UHFFFAOYSA-N	192.284	-0.321	0	50	ABAA	
CCOc1nc(N)nc(NC)n1	66140	HEMSJLNVJJUYEU-UHFFFAOYSA-N	169.188	-0.106	0	50	ABAA	in-vitro
CC1(C)COC(=O)[C@@H]1O	155364	SERHXTVXHNVDKA-BYPYZUCNSA-N	130.143	-0.070	0	50	ABAA	in-man,metabolite
CCC[C@H](O)[C@H](O)CO	388721	XYXCXCJKZRDVPU-NTSWFWBYSA-N	134.175	-0.499	0	50	ABAA	
CCC[C@@H](NC(=O)[C@H](C)N)C(=O)O	1575561	AIPOPRCRQHBMLB-NTSWFWBYSA-N	188.227	-0.297	0	50	ABAA	biogenic,in-vitro
CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	4976243	BAPRUDZDYCKSOQ-NTSWFWBYSA-N	173.168	-0.947	0	50	ABAA	in-vitro
C[C@H](O)CCN	6020613	NAXUFNXWXFZVSI-BYPYZUCNSA-N	89.138	-0.284	0	50	ABAA	in-vitro
N[C@H](Cc1c[nH]cn1)C(=O)O	6661404	HNDVDQJCIGZPNO-RXMQYKEDSA-N	155.157	-0.636	0	50	ABAA	endogenous,in-vitro
CCN1CCNC(=O)[C@@H]1CC(=O)O	8844656	ABYNBFSWYQFXRA-LURJTMIESA-N	186.211	-0.719	0	50	ABAA	
Cc1ncc(CC(N)=O)c(=O)[nH]1	17111345	MNGLBIDUZMKABZ-UHFFFAOYSA-N	167.168	-0.894	0	50	ABAA	
CN(C)CC1(O)CCNCC1	19093189	SVGCHZLCVBUEID-UHFFFAOYSA-N	158.245	-0.338	0	50	ABAA	in-vitro
CNC[C@@H]1CC(=O)N(C)C1	20438678	CXSRTRBJDQEIAY-LURJTMIESA-N	142.202	-0.316	0	50	ABAA	in-vitro
Cc1nnc2n1CCNC2	20442442	WRGHYZWPWNOJEF-UHFFFAOYSA-N	138.174	-0.310	0	50	ABAA	
COC(=O)C1(OC)CCNCC1	43220617	BPFXEXBNHJUTCF-UHFFFAOYSA-N	173.212	-0.072	0	50	ABAA	in-vitro
N[C@H](C1CCOCC1)C1(O)CNC1	958527681	DNNRGFPDBQVHEY-MRVPVSSYSA-N	186.255	-0.925	0	50	ABAA	
CNC(=O)COC1CCNCC1	12359791	HAKWJMNQCDJJJL-UHFFFAOYSA-N	172.228	-0.499	0	50	ABAA	in-vitro
N[n+]1ccccn1	15781074	XACPDJMAAVPEKR-UHFFFAOYSA-N	96.113	-0.917	0	50	ABAA	in-vitro
NC(=O)C[C@H](O)C(F)(F)F	16082618	BISBCYIQXZYLBB-REOHCLBHSA-N	157.091	-0.215	0	50	ABAA	in-vitro
O=c1ncc(F)c[nH]1	16697945	HPABFFGQPLJKBP-UHFFFAOYSA-N	114.079	-0.091	0	50	ABAA	investigational
OC[C@]12CNC[C@H]1C2	67425265	SEHVUORORNIEOB-RITPCOANSA-N	113.160	-0.412	0	50	ABAA	in-vitro
OC[C@@H]1CNC[C@@H](F)C1	79036448	GDKQYYMTEINYRT-WDSKDSINSA-N	133.166	-0.074	0	50	ABAA	in-vitro
O[C@]1(CF)CCNC1	95644183	IKIHPSTVOCWZRB-YFKPBYRVSA-N	119.139	-0.320	0	50	ABAA	in-vitro
CC(=O)N1CC(c2nc(CN)no2)C1	169676241	KKNCZTUEQDYLFI-UHFFFAOYSA-N	196.210	-0.526	0	50	ABAA	
COC(=O)C(CCN)CCN	253180646	DTOAVIKYYOJLJN-UHFFFAOYSA-N	160.217	-0.527	0	50	ABAA	
O=C1CNC2CC(C2)O1	601014813	ROCBAJODNHFTGR-UHFFFAOYSA-N	127.143	-0.336	0	50	ABAA	
CN1C[C@@H](N)CC[C@@H]1C(=O)O	1857780406	DFMMBSNLMWRFHB-NTSWFWBYSA-N	158.201	-0.508	0	50	ABAA	
O=C(O)CN1CCS(=O)CC1	2513805	TWWNQWJYPVUSNF-UHFFFAOYSA-N	177.225	-0.865	0	50	ABAA	in-vitro
CC[C@@H](NC(C)=O)C(=O)O	4760978	WZVZUKROCHDMDT-RXMQYKEDSA-N	145.158	-0.014	0	50	ABAA	in-vitro
CC(C)C(=O)NCCN	8981597	KMFVUBFMFJOFIN-UHFFFAOYSA-N	130.191	-0.283	0	50	ABAA	in-vitro
CC(=O)N1CCNCC1	19230119	PKDPUENCROCRCH-UHFFFAOYSA-N	128.175	-0.562	0	50	ABAA	in-vitro
OC1CCN(C2CNC2)CC1	40448681	IHGNBJWWDCIHNA-UHFFFAOYSA-N	156.229	-0.585	0	50	ABAA	in-vitro
O=C1NNCCO1	114491127	AHSRDSXWYFVGHI-UHFFFAOYSA-N	102.093	-0.769	0	50	ABAA	
COC(=O)c1cn(CC(=N)N)nn1	1536220138	QRFDJKXZVRHQNR-UHFFFAOYSA-N	183.171	-0.999	0	50	ABAA	
Nc1nccc(CO)n1	3640326	TWYCDZQLLFNFGK-UHFFFAOYSA-N	125.131	-0.449	0	50	ABAA	
O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	6116837	WFYLHMAYBQLBEM-UHFFFAOYSA-N	177.163	-0.146	0	50	ABAA	in-vitro
NC(=O)c1ccn[nH]1	14684055	BNYCHCAYYYRJSH-UHFFFAOYSA-N	111.104	-0.491	0	50	ABAA	in-vitro
C[C@@H](N)CN(C)C	19735136	RRQHLOZQFPWDCA-RXMQYKEDSA-N	102.181	-0.105	0	50	ABAA	
COC(=O)[C@@H]1CNCCO1	34732639	RTITWBGWTASYEG-YFKPBYRVSA-N	145.158	-0.852	0	50	ABAA	in-vitro
COC(=O)c1ncon1	79684540	IYVALCCOSBJXTB-UHFFFAOYSA-N	128.087	-0.144	0	50	ABAA	in-vitro
CS(=O)(=O)N1CC[C@H](CCO)C1	162378576	ZNODQXYEQDCKKW-SSDOTTSWSA-N	193.268	-0.350	0	50	ABAA	
C[C@H]1C[C@@H](CN)CC(=O)N1	258570116	ROEYHJMEZOXRDA-NTSWFWBYSA-N	142.202	-0.140	0	50	ABAA	
COCc1nc(C(=O)O)nn1C	687827955	OSZDCWQUNNDLTC-UHFFFAOYSA-N	171.156	-0.340	0	50	ABAA	
COC(=O)[C@@H]1Cc2nnc(CN)n2C1	1772795134	UFYARNCWVDRLJD-RXMQYKEDSA-N	196.210	-0.918	0	50	ABAA	
CN(C)c1nc2[nH]cnc2c(=O)[nH]1	18011187	XMSMHKMPBNTBOD-UHFFFAOYSA-N	179.183	-0.288	0	50	ABAA	in-vitro
Cc1nnc(CO)o1	19089819	LCLOUZXOEJVYFP-UHFFFAOYSA-N	114.104	-0.130	0	50	ABAA	in-vitro
COC(=O)C(C)(C)N1C[C@H]1C(N)=O	54954684	KDUDNOIYTNFAET-FPVSGXLUSA-N	186.211	-0.893	0	50	ABAA	
COC(=O)/C(=C\N(C)C)NC(C)=O	71787961	DUIYXFBABCZIPX-FNORWQNLSA-N	186.211	-0.302	0	50	ABAA	
CN1C(=O)[C@H]2CSCN2C1=O	142082766	SDGNFOABZNRYRS-SCSAIBSYSA-N	172.209	-0.047	0	50	ABAA	
N[C@H](C1CC1)C1(O)CNC1	958528618	WYCBUUFODRKECG-ZCFIWIBFSA-N	142.202	-0.942	0	50	ABAA	
O=C1NC(=O)[C@]23CCC[C@]12CNC3	1536222072	WGFAIWKHAJZAHR-DTORHVGOSA-N	180.207	-0.597	0	50	ABAA	
O=C(O)[C@@H]1CO[C@H]2COC[C@H]12	1772715923	AFUXPHITRMPTGF-PBXRRBTRSA-N	158.153	-0.268	0	50	ABAA	
N[C@@H](CCCCNC=O)C(=O)O	2003760	KLPJXDPPMSJWKI-LURJTMIESA-N	174.200	-0.685	0	50	ABAA	endogenous,in-vitro
O=c1cc[nH]nc1	14982997	VHVUTJZQFZBIRR-UHFFFAOYSA-N	96.089	-0.230	0	50	ABAA	in-vitro
CCN1C[C@H](CN)CC1=O	19088174	IOGQMMMEYZCTCM-LURJTMIESA-N	142.202	-0.187	0	50	ABAA	in-vitro
NS(=O)(=O)CCC1CCNCC1	37663631	MNNOZFKPSVGTEI-UHFFFAOYSA-N	192.284	-0.335	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CCn2ncnc2C1	82750967	CLBJSNQAXRBLHZ-RXMQYKEDSA-N	167.168	-0.075	0	50	ABAA	
CC(C)NC(=S)NN	2165070	WMFXGKCDSJXKHO-UHFFFAOYSA-N	133.220	-0.267	0	50	ABAA	in-vitro
COC(=O)c1nn(C)cc1N	2537767	UBOGPSNFKMAOPP-UHFFFAOYSA-N	155.157	-0.211	0	50	ABAA	in-vitro
CNC(=O)CC(=O)O	5996102	ANSCABGFLRQFHU-UHFFFAOYSA-N	117.104	-0.793	0	50	ABAA	in-vitro
Nc1n[nH]c2ncncc12	13362450	KFVFSHVEAMTYFQ-UHFFFAOYSA-N	135.130	-0.065	0	50	ABAA	
C1CC(N2CCNCC2)CCN1	26385429	ZHYYBDZASCMDMP-UHFFFAOYSA-N	169.272	-0.356	0	50	ABAA	in-vitro
OCCn1cnc(Cl)n1	95496206	OMLQIZALKFJSAL-UHFFFAOYSA-N	147.565	-0.076	0	50	ABAA	
Nc1ncnc2[nH]cnc12	882	GFFGJBXGBJISGV-UHFFFAOYSA-N	135.130	-0.065	0	50	ABAA	endogenous,fda
O=C(NCCO)C(F)(F)F	1602826	NPSVCXHBJVBBAD-UHFFFAOYSA-N	157.091	-0.343	0	50	ABAA	
CC(=O)O[C@H]1CCS(=O)(=O)C1	4110762	UTZUEMAOIISGJH-LURJTMIESA-N	178.209	-0.263	0	50	ABAA	
CN1CCN(CC(=O)O)CC1	19370162	JCXZKUZXVQKENT-UHFFFAOYSA-N	158.201	-0.682	0	50	ABAA	in-vitro
O=C1CCCN1N1CCNCC1	149797487	GNPSSNHHJJHBSZ-UHFFFAOYSA-N	169.228	-0.571	0	50	ABAA	
NCc1noc([C@@H]2CCC(=O)N2)n1	169676251	YWYIFZQJRLTEKN-BYPYZUCNSA-N	182.183	-0.521	0	50	ABAA	
COC(=O)C12CC(C(N)=O)(C1)C2	238375081	ZSRGBDMUBBGTSN-UHFFFAOYSA-N	169.180	-0.185	0	50	ABAA	
O[C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]1[C@H]1[C@H]2[C@@H]3[C@H]1[C@H]4O	247777249	XPRBZRUGYHJOGG-MIDOXICBSA-N	164.204	-0.294	0	50	ABAA	
C[C@@H]1CNC[C@H]1CS(N)(=O)=O	675056509	LLCQAUQFNSDDOP-RITPCOANSA-N	178.257	-0.870	0	50	ABAA	
NC(=O)[C@H]1C[C@@H]2[C@H](N)C[C@H]2C1	685950699	WCGBIUIMRVFXAR-MVIOUDGNSA-N	154.213	-0.155	0	50	ABAA	
CCC[C@@H](N)C1(O)COC1	958527630	BVZWGQXQFIQXJW-ZCFIWIBFSA-N	145.202	-0.125	0	50	ABAA	
CC1=CC(=O)O[C@@H]1OCC(=O)O	958528802	VNESGQSPOMONPT-ZETCQYMHSA-N	172.136	-0.083	0	50	ABAA	
C=CC(=O)N[C@H](C)c1nnnn1C	1356519306	BBBJQMLGLWRLCR-RXMQYKEDSA-N	181.199	-0.427	0	50	ABAA	
Cc1nc(O)c(F)c(=O)[nH]1	17289381	REAPDCOFEGTTLS-UHFFFAOYSA-N	144.105	-0.077	0	50	ABAA	in-vitro
CCOC(=O)C[C@@H]1COCCN1	19087790	JEDBOPXFYYFSLI-SSDOTTSWSA-N	173.212	-0.072	0	50	ABAA	in-vitro
CCOC(=S)C(N)=O	33359018	ZEJPMRKECMRICL-UHFFFAOYSA-N	133.172	-0.164	0	50	ABAA	
COC(=O)[C@H]1CCCC(=O)N1	34478931	UKQLYCSMIVXPDB-RXMQYKEDSA-N	157.169	-0.172	0	50	ABAA	in-vitro
COC(=O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1N	216499813	HVHZATIMCONNMH-GBNDHIKLSA-N	169.180	-0.560	0	50	ABAA	
O=C(O)CC1=CC[C@H](C(=O)O)N1	643935032	CGXBUFUBIMODRP-RXMQYKEDSA-N	171.152	-0.209	0	50	ABAA	
OC[C@@H]1NCCn2nccc21	1857781123	NBPLTTYVAHCBCP-LURJTMIESA-N	153.185	-0.480	0	50	ABAA	
O=C(O)CC[C@@H]1NCCC1=O	401167	KXHPUSVGHHRFAM-YFKPBYRVSA-N	157.169	-0.218	0	50	ABAA	
CC(=O)NCCCCN	1529505	KLZGKIDSEJWEDW-UHFFFAOYSA-N	130.191	-0.139	0	50	ABAA	endogenous,in-man
O=C1CCNCC1	1721205	VRJHQPZVIGNGMX-UHFFFAOYSA-N	99.133	-0.061	0	50	ABAA	in-vitro
COC(=O)CCc1c[nH]c(=O)[nH]1	9203772	ZMKPEVVZXHRPOP-UHFFFAOYSA-N	170.168	-0.191	0	50	ABAA	
O=C(O)Cc1sc(=O)[nH]c1O	20231391	KQRREVXFEROLGC-UHFFFAOYSA-N	175.165	-0.231	0	50	ABAA	
OC[C@H](O)Cn1ccnc1	33506245	RHLDLEHHTWLRFG-ZCFIWIBFSA-N	142.158	-0.764	0	50	ABAA	
COC(=O)C1CC(O)C1	39299477	BYKHAEUVLSBWSU-UHFFFAOYSA-N	130.143	-0.070	0	50	ABAA	
C[C@@H]1OC[C@H]2[C@H](O1)O[C@H]2O	43760824	HVGBEBYOOBYQKK-KVTDHHQDSA-N	146.142	-0.330	0	50	ABAA	
C1C[C@@H]2CNC[C@@H]2O1	76570263	KUQSQOIIMSDGFF-RITPCOANSA-N	113.160	-0.005	0	50	ABAA	in-vitro
NC[C@@H]1CCNC(=O)C1	77031582	BSSUPYKXVPAKLX-RXMQYKEDSA-N	128.175	-0.529	0	50	ABAA	in-vitro
Nc1cnc(OC2COC2)nc1	85664527	TYHUTSIRGCESJD-UHFFFAOYSA-N	167.168	-0.164	0	50	ABAA	in-vitro
NC(=O)c1cc(C(=O)O)[nH]n1	139816562	BOHBEMLNBWHEIL-UHFFFAOYSA-N	155.113	-0.793	0	50	ABAA	
C[C@@H]1C[C@@H](N)CCS1(=O)=O	202836792	HIJDEVKEEJKWST-RITPCOANSA-N	163.242	-0.089	0	50	ABAA	
CS(=O)(=O)c1ccc(CO)cn1	575442244	UKDIRIABZVWQTQ-UHFFFAOYSA-N	187.220	-0.023	0	50	ABAA	
C[C@]1(C(=O)O)C[C@@H](N)CCO1	585139539	VSVFGWZSIUDSCA-CAHLUQPWSA-N	159.185	-0.033	0	50	ABAA	
Cn1cc(N2C[C@@H](N)CCC2=O)cn1	685944174	WJYOVZZYMRTRQF-ZETCQYMHSA-N	194.238	-0.126	0	50	ABAA	
C[C@H](O)Cn1cnc2c(N)ncnc21	2046907	MJZYTEBKXLVLMY-YFKPBYRVSA-N	193.210	-0.211	0	50	ABAA	in-vivo
COC(=O)O[C@H]1CCS(=O)(=O)C1	4110768	POARBKMKOOOSMM-YFKPBYRVSA-N	194.208	-0.044	0	50	ABAA	
CCCC[C@H](O)[C@@H](O)CO	4261946	HXYCHJFUBNTKQR-BQBZGAKWSA-N	148.202	-0.109	0	50	ABAA	in-vivo
C[C@@H]1NC(=O)N(C)C1=O	27706946	WCJZFXWWQURWGE-VKHMYHEASA-N	128.131	-0.444	0	50	ABAA	in-vitro
C1CNC[C@H](NC2COC2)C1	71791877	BRRHUVVCEWRMCS-SSDOTTSWSA-N	156.229	-0.273	0	50	ABAA	
Cc1nnc2n1C[C@@H](C(=O)O)N(C)C2	307198890	WBNZLEUKQIIYGA-LURJTMIESA-N	196.210	-0.515	0	50	ABAA	
O=C1C[C@]2(CCCNC2)NCCN1	616573305	HGEYPZCJXKNEFR-VIFPVBQESA-N	183.255	-0.782	0	50	ABAA	
N[C@@H]1CS(=O)(=O)C12CCOCC2	1536220455	OQVGNRVZKOMBPA-ZCFIWIBFSA-N	191.252	-0.709	0	50	ABAA	
CCNC(=O)[C@H](C)N	4206149	SKPCTMWFLGENTL-BYPYZUCNSA-N	116.164	-0.530	0	50	ABAA	in-vitro
O=C1CN2CCCC[C@@H]2CN1	4973202	CSBUPKXPDSKABE-SSDOTTSWSA-N	154.213	-0.029	0	50	ABAA	in-vitro
CCOC(=O)c1ncn[nH]1	5575597	DHZYWCBUDKTLGD-UHFFFAOYSA-N	141.130	-0.019	0	50	ABAA	in-vitro
COC(=O)[C@H]1NCCC[C@@H]1O	14506050	AFGQKANXLJQASF-WDSKDSINSA-N	159.185	-0.728	0	50	ABAA	in-vitro
NCC1(CO)CC1	19091058	KTBPXPGXDDKAGN-UHFFFAOYSA-N	101.149	-0.282	0	50	ABAA	in-vitro
C[C@@H](C(=O)NC1CC1)N1CCNCC1	19976872	LNIKQZSKGDWGHM-QMMMGPOBSA-N	197.282	-0.441	0	50	ABAA	
OC[C@H](O)COc1cccnc1	71774104	PKHYDHVBJNKGAX-ZETCQYMHSA-N	169.180	-0.186	0	50	ABAA	
O[C@@H]1CNCC1(F)F	219842737	BYLFAFMPLXFJDF-GSVOUGTGSA-N	123.102	-0.414	0	50	ABAA	in-vitro
C[C@H](N)C1(S(C)(=O)=O)CC1	225751364	IFPDBWUNKTYZFA-YFKPBYRVSA-N	163.242	-0.089	0	50	ABAA	in-vitro
Cn1ccnc1[C@@H]1NC(=O)CC[C@H]1N	307114667	CEHGCOZLRVETJM-HTRCEHHLSA-N	194.238	-0.302	0	50	ABAA	
NCCCC(=O)N1CCCN1	307617664	RTTBMDUZTGBDOO-UHFFFAOYSA-N	157.217	-0.538	0	50	ABAA	
COC(=O)CNC(=O)[C@@H]1CCCO1	10039843	JXNSSRFWPGMRGF-LURJTMIESA-N	187.195	-0.545	0	50	ABAA	
C[C@@H]1CNC(=O)CCN1	19090844	DBRLJBXYPHFHLD-RXMQYKEDSA-N	128.175	-0.516	0	50	ABAA	in-vitro
CNCCC(=O)OC	32627746	NGNUXOCKVMKGQL-UHFFFAOYSA-N	117.148	-0.231	0	50	ABAA	in-vitro
CC(C)(C)OC(=O)N[C@@H](O)C(=O)O	39091151	IJGAMYCKTKUVDY-BYPYZUCNSA-N	191.183	-0.086	0	50	ABAA	
COC(=O)[C@H]1CN(C)CCC1=O	49588700	BKCOINBLEJIZGR-LURJTMIESA-N	171.196	-0.320	0	50	ABAA	in-vitro
Cn1cncc1S(N)(=O)=O	149972800	CUCDEDAWEGQBPY-UHFFFAOYSA-N	161.186	-0.933	0	50	ABAA	
O=C1NC(=O)[C@]23CCC[C@@]12CNC3	1536222077	WGFAIWKHAJZAHR-RKDXNWHRSA-N	180.207	-0.597	0	50	ABAA	
O=C(O)c1cnn2cc[nH]c(=O)c12	1857779228	JHLGEVQJFVIXLY-UHFFFAOYSA-N	179.135	-0.279	0	50	ABAA	
CC(C)(O)[C@@H](O)C(=O)O	901906	JTEYKUFKXGDTEU-VKHMYHEASA-N	134.131	-0.797	0	50	ABAA	endogenous,in-man
CCOC(=O)[C@@H]1CCC(=O)N1	4100872	QYJOOVQLTTVTJY-YFKPBYRVSA-N	157.169	-0.172	0	50	ABAA	biogenic,in-vitro
CN(C)[C@@H]1CCS(=O)(=O)C1	4364980	HHOQXOUQXSMWDD-ZCFIWIBFSA-N	163.242	-0.265	0	50	ABAA	
COC(=O)CNC(=O)[C@@H]1CCCN1	11754484	QDBAGUYLJBESHO-LURJTMIESA-N	186.211	-0.972	0	50	ABAA	biogenic
CC(C)(N)CNCCO	19366922	OEDKOOAJXTXCQZ-UHFFFAOYSA-N	132.207	-0.694	0	50	ABAA	in-vitro
NC1=NC(=S)C2=NC=NC2=N1	36378500	COBAOGWDMNPNSV-UHFFFAOYSA-N	165.181	-0.477	0	50	ABAA	
C[C@H]1CNC(=O)CN1	82411760	SODLPCCEKPQWAY-BYPYZUCNSA-N	114.148	-0.906	0	50	ABAA	
NCCOC(=O)C1CC1	170618890	ZPVNNHSDCBFLMW-UHFFFAOYSA-N	129.159	-0.102	0	50	ABAA	in-vitro
O=C1C=C[S@@](=O)N1	245253729	LWNDAXPMQFGCEB-SSDOTTSWSA-N	117.129	-0.706	0	50	ABAA	
NCC1(O)CC(F)C1	616569576	WGKFSXNZOAUPQW-UHFFFAOYSA-N	119.139	-0.192	0	50	ABAA	
COCn1nc(C(N)=O)nc1Cl	824493036	QXBMZFHRIMFARE-UHFFFAOYSA-N	190.590	-0.366	0	50	ABAA	
Cn1nc(C(=O)O)cc1C(=O)O	967444	MFKWUVYTAQKQMF-UHFFFAOYSA-N	170.124	-0.184	0	50	ABAA	in-vitro
O=C(O)CSCC(=O)O	1646642	UVZICZIVKIMRNE-UHFFFAOYSA-N	150.155	-0.111	0	50	ABAA	endogenous,in-man
O=c1ccccn1CCO	1701718	OSAKOAYGMSTAKA-UHFFFAOYSA-N	139.154	-0.159	0	50	ABAA	in-vitro
COC(=O)CCCO	1845562	JUYVXCGKMCYNBN-UHFFFAOYSA-N	118.132	-0.068	0	50	ABAA	in-vitro
CCOC(=O)[C@@H](N)C(C)=O	12506851	ILZPCWYLRFUNFZ-YFKPBYRVSA-N	145.158	-0.534	0	50	ABAA	in-vitro
C[C@@H]1Nc2[nH]c(N)nc(=O)c2N[C@H]1C	13508945	ARHXUJTYUBUXBB-IMJSIDKUSA-N	195.226	-0.034	0	50	ABAA	in-vitro
N[C@H]1C=CC[C@@H]1C(=O)O	34454921	NLCBWTXCWRLPIR-WHFBIAKZSA-N	127.143	-0.026	0	50	ABAA	
N[C@H]1CCOC1=O	34689286	QJPWUUJVYOJNMH-VKHMYHEASA-N	101.105	-0.739	0	50	ABAA	endogenous,in-man
O=C1O[C@@H]2[C@@H](O)[C@H]3C[C@H]1[C@H]2C3	100395793	SCDJKGVPVLZLED-VEIUFWFVSA-N	154.165	-0.071	0	50	ABAA	in-vitro
CN(C)c1cc(=O)[nH]c(=O)n1C	145206193	HRLHSRXJRCCOPV-UHFFFAOYSA-N	169.184	-0.860	0	50	ABAA	
O=C(O)[C@@H]1CNCc2ccnn2C1	1772715996	HDQZRSHOZIDTOD-ZCFIWIBFSA-N	181.195	-0.313	0	50	ABAA	
C=CC(=O)NC[C@]1(C)COC(=O)N1	1875376370	VBCMGZSYNGJYOS-MRVPVSSYSA-N	184.195	-0.213	0	50	ABAA	
Nc1cncnc1N	967391	PPAULTVPKLVLII-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
O=c1[nH]cc(F)c(=O)[nH]1	38212689	GHASVSINZRGABV-UHFFFAOYSA-N	130.078	-0.798	0	50	ABAA	biogenic,fda
CCOC(=O)C1=NNC(=O)C1	100003561	KNWNWWDKWKYUBB-UHFFFAOYSA-N	156.141	-0.575	0	50	ABAA	in-vitro
CN1C(=O)C[C@]2(CCNC2)C1=O	212324483	AESIAMMWTXHWFH-QMMMGPOBSA-N	168.196	-0.645	0	50	ABAA	
C=CC(=O)N[C@H]1CC(=O)N(CC)C1	307186531	MDZBZHINYUKIQT-ZETCQYMHSA-N	182.223	-0.091	0	50	ABAA	
COC[C@@H](N)[C@]1(O)COC(C)(C)C1	958527567	CYONEVHLXKQPIS-VXNVDRBHSA-N	189.255	-0.110	0	50	ABAA	
O=C1CC[C@@H](CO)O1	389636	NSISJFFVIMQBRN-BYPYZUCNSA-N	116.116	-0.316	0	50	ABAA	in-vitro
CC(C)(O)[C@H](O)C(=O)O	901904	JTEYKUFKXGDTEU-GSVOUGTGSA-N	134.131	-0.797	0	50	ABAA	in-vitro
COC(=O)CCCN	2019854	KVQGGLZHHFGHPU-UHFFFAOYSA-N	117.148	-0.102	0	50	ABAA	in-vitro
NCCCCC(CO)CO	2509734	KUZCSLNRDJKKMK-UHFFFAOYSA-N	147.218	-0.284	0	50	ABAA	in-vitro
CS(=O)(=O)CCO	2560528	KFTYFTKODBWKOU-UHFFFAOYSA-N	124.161	-0.977	0	50	ABAA	in-vitro
N=C(N)NC(=N)N1CCSCC1	6761004	VYTNZSNYUIDPBG-UHFFFAOYSA-N	187.272	-0.547	0	50	ABAA	biogenic,in-vitro
OCCNCC1CC1	20037674	HJIGAAUGGJHBMI-UHFFFAOYSA-N	115.176	-0.022	0	50	ABAA	in-vitro
O=C(O)c1cnc(=O)[nH]c1	30678563	CRCVTNHORFBTSX-UHFFFAOYSA-N	140.098	-0.532	0	50	ABAA	in-vitro
C[C@@H]1OC[C@@H]2[C@H](O1)O[C@H]2O	43760826	HVGBEBYOOBYQKK-JGWLITMVSA-N	146.142	-0.330	0	50	ABAA	
C1C[C@@H]2CNC[C@H]2O1	76570267	KUQSQOIIMSDGFF-PHDIDXHHSA-N	113.160	-0.005	0	50	ABAA	in-vitro
C[C@H]1OCCCNC1=O	96032015	DLNSHANHYAHQGN-RXMQYKEDSA-N	129.159	-0.089	0	50	ABAA	
C=CC(=O)NCc1n[nH]c(C)n1	306645174	CIVQPOMWLRADOA-UHFFFAOYSA-N	166.184	-0.085	0	50	ABAA	
CNCc1nnc2c(=O)n(C)ccn12	584883948	UJXGXCIFYCVXBX-UHFFFAOYSA-N	193.210	-0.853	0	50	ABAA	
N[C@H]1C[C@H](O)C12CCOCC2	675050826	QAPDFUQUMJKSOX-BQBZGAKWSA-N	157.213	-0.125	0	50	ABAA	
COC(=O)[C@]1(N)C[C@@H](C(=O)O)C1	1536221820	HEBNSIXWKSLEDF-KIRWANIJSA-N	173.168	-0.649	0	50	ABAA	
C[C@@H](N)c1nc([C@@H](C)O)n[nH]1	1772771449	DQHIEWSGKAPKBS-QWWZWVQMSA-N	156.189	-0.122	0	50	ABAA	
O=C(O)[C@H]1Cc2nc[nH]c2CN1	1620361	YCFJXOFFQLPCHD-RXMQYKEDSA-N	167.168	-0.491	0	50	ABAA	endogenous,in-man
Nc1cc(C(=O)O)ncn1	1690820	KXPKWHNZKVLCRR-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
CNC(=O)[C@H](C)N	2560941	CKQYFZPCICOPMQ-VKHMYHEASA-N	102.137	-0.920	0	50	ABAA	in-vitro
Cn1cc[nH]c1=O	27657031	PXHFWPOPKVWXQT-UHFFFAOYSA-N	98.105	-0.287	0	50	ABAA	
C1CC2(CN1)COC2	45028307	ZHAIMJRKJKQNQI-UHFFFAOYSA-N	113.160	-0.004	0	50	ABAA	in-vitro
C[C@H](O)[C@](C)(O)CO	114428461	JUKWFOVSARANHP-CRCLSJGQSA-N	120.148	-0.890	0	50	ABAA	
CN1C(=O)N[C@@H](C2CCNCC2)C1=O	307655279	WUKOPLAKXLVZJD-ZETCQYMHSA-N	197.238	-0.464	0	50	ABAA	
C[C@]1(CO)C[C@@H](O)CN1	521399306	DGVZHQWAYUDJNR-PHDIDXHHSA-N	131.175	-0.908	0	50	ABAA	
O=C(O)CCn1ccc(=O)[nH]c1=O	182954	LREWQDQQBBUISJ-UHFFFAOYSA-N	184.151	-0.989	0	50	ABAA	in-vitro
COC(=O)[C@@H](C)CO	395640	ATCCIZURPPEVIZ-BYPYZUCNSA-N	118.132	-0.212	0	50	ABAA	biogenic,in-vitro
CCOC(=O)[C@H]1C[C@H](O)CN1	1583323	JMHQESARJMGVCZ-NTSWFWBYSA-N	159.185	-0.728	0	50	ABAA	
Cn1cc(CO)cn1	2385022	QSXREDPBMQKKAY-UHFFFAOYSA-N	112.132	-0.088	0	50	ABAA	in-vitro
O=C([C@H]1CCCCN1)N1CCOCC1	2563879	OXNWJJRVNZDSHB-SECBINFHSA-N	198.266	-0.013	0	50	ABAA	in-vitro
CC(=O)N1CCN(C(=N)N)CC1	2599496	DJMUBYMCDJLVJJ-UHFFFAOYSA-N	170.216	-0.956	0	50	ABAA	in-vitro
CC(C)(CN)CN	5356654	DDHUNHGZUHZNKB-UHFFFAOYSA-N	102.181	-0.070	0	50	ABAA	in-vitro
COCCC(N)=O	14507053	BPXCLLWXDHBFRH-UHFFFAOYSA-N	103.121	-0.492	0	50	ABAA	in-vitro
CC(C)(N)C(=O)N1CCOCC1	19672349	SPPYGZLFIWWRKS-UHFFFAOYSA-N	172.228	-0.418	0	50	ABAA	in-vitro
N[C@H]1CON=C1O	34676244	DYDCUQKUCUHJBH-REOHCLBHSA-N	102.093	-0.785	0	50	ABAA	metabolite,world
COC(=O)CN(C)CC(=O)OC	39283063	RTKQGHBTUHGYNR-UHFFFAOYSA-N	175.184	-0.736	0	50	ABAA	in-vitro
CN1CCN(C#N)CC1	96094083	VMGJEMZVRQAYRA-UHFFFAOYSA-N	125.175	-0.285	0	50	ABAA	
O=C(O)C1[C@@H]2OCCO[C@@H]12	138429932	GVCULNSDAKKDQD-WHFBIAKZSA-N	144.126	-0.515	0	50	ABAA	
Cn1nc(CN)c2c1CCOC2	258431630	DAHJAGXLQQWAHD-UHFFFAOYSA-N	167.212	-0.049	0	50	ABAA	
CCC[C@H](NC(=O)[C@@H](C)N)C(=O)O	1575558	AIPOPRCRQHBMLB-RITPCOANSA-N	188.227	-0.297	0	50	ABAA	biogenic,in-vitro
C[C@H]1NCCNC1=O	2530738	BSPUWRUTIOUGMZ-SCSAIBSYSA-N	114.148	-0.906	0	50	ABAA	in-vitro
CC1=NC(=O)CC(=O)N1	3860376	GNVCKXIBBIIFPE-UHFFFAOYSA-N	126.115	-0.549	0	50	ABAA	
CCOC(=O)[C@@H]1NCCCC1=O	16698076	GZKXDXWQRWCIEG-SSDOTTSWSA-N	171.196	-0.129	0	50	ABAA	in-vitro
O=C(O)c1ccc2[nH]c(=O)[nH]c2n1	213602991	KZOPNRQOQDLFBD-UHFFFAOYSA-N	179.135	-0.051	0	50	ABAA	in-vitro
CCN1C[C@H]2CNC[C@@H]2C1=O	258096133	XILLNYUQXKFAOQ-RQJHMYQMSA-N	154.213	-0.316	0	50	ABAA	
O[C@H]1CC[C@H](O)[C@H]2CC[C@H]1N2	1772717092	WESSPZSCCXLTAW-NGJRWZKOSA-N	157.213	-0.377	0	50	ABAA	
CC(C)NC(=O)CC[C@H](N)C(=O)O	1608690	CABXGBMKSVRWOG-LURJTMIESA-N	188.227	-0.297	0	50	ABAA	in-vitro
CC[C@@H](NO)C(=O)O	3132105	HECDBQWSOGTQMT-GSVOUGTGSA-N	119.120	-0.172	0	50	ABAA	
CN(C)C(=O)[C@@H]1CCCN1	4899559	MLLMAIJXIZOSFS-LURJTMIESA-N	142.202	-0.173	0	50	ABAA	in-vitro
Cn1cc(C(=O)O)c(C(=O)O)n1	12357886	YWCVRVKQZHUWKX-UHFFFAOYSA-N	170.124	-0.184	0	50	ABAA	
NC1(CCO)CC1	39118088	OFSYESXYBFSNEQ-UHFFFAOYSA-N	101.149	-0.140	0	50	ABAA	in-vitro
Cn1cccc(CN)c1=O	62171180	JDEADTYIKGFNGQ-UHFFFAOYSA-N	138.170	-0.156	0	50	ABAA	
CN(CCN)C1COC1	107114924	JFOJEWDIWXDZHE-UHFFFAOYSA-N	130.191	-0.724	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCNC[C@@H]1C(=O)O	215523067	HBFJONFOVAQJER-RITPCOANSA-N	187.195	-0.530	0	50	ABAA	
O=S1(=O)CC[C@]2(CCCN2)C1	258006890	GWWCFIVMDNTFAE-SSDOTTSWSA-N	175.253	-0.073	0	50	ABAA	
COC(=O)C1=NO[C@]2(CCNC2)C1	584880045	VFSFTHGCKKAHBP-MRVPVSSYSA-N	184.195	-0.332	0	50	ABAA	
CO[C@@H]1C[C@H](N)C[C@@H]1O	1857779188	BEKVBTUAPFANRB-NGJCXOISSA-N	131.175	-0.517	0	50	ABAA	
CCn1c(O)n[nH]c1=N	1857783162	VTNOBWOXQCHLMV-UHFFFAOYSA-N	128.135	-0.584	0	50	ABAA	
O=C(O)C(=O)CF	1583794	CXABZTLXNODUTD-UHFFFAOYSA-N	106.052	-0.390	0	50	ABAA	in-vitro
CCCNC(=O)[C@H](C)N	4206115	ZTZLBRIYZPKLSX-YFKPBYRVSA-N	130.191	-0.140	0	50	ABAA	in-vitro
NC(=O)c1ncc[nH]1	5117662	NMIZONYLXCOHEF-UHFFFAOYSA-N	111.104	-0.491	0	50	ABAA	in-vitro
CNC(=O)[C@@H]1CC(=O)N(C)C1	6129988	PXKKGBRPPYLXBO-RXMQYKEDSA-N	156.185	-0.789	0	50	ABAA	in-vitro
COC(=O)[C@@H](C)S(=O)(=O)O	6491527	WUBCGHWJGKUIDY-GSVOUGTGSA-N	168.170	-0.564	0	50	ABAA	
CCOC(=O)[C@@H]1NCC[C@H]1N	66055151	KCJWBTUELSKUFA-PHDIDXHHSA-N	158.201	-0.761	0	50	ABAA	in-vitro
NC[C@@H]1CCC(=O)NC1	82411210	IASZWPMYNYDRFL-YFKPBYRVSA-N	128.175	-0.529	0	50	ABAA	in-vitro
CC(=O)N1CCN(C#N)CC1	168158961	AJYGHIYGCJOYRR-UHFFFAOYSA-N	153.185	-0.368	0	50	ABAA	
O=C1CCC(=O)N1CC1CNC1	169724915	FBGHXHCZCKXTRK-UHFFFAOYSA-N	168.196	-0.645	0	50	ABAA	
C[C@]1(Cl)C(=O)O[C@@H](CO)[C@H]1O	219272393	MCSUYNRCKYZYJI-MRKVFDINSA-N	180.587	-0.738	0	50	ABAA	
Cn1cc(CC[C@@H](N)C(=O)O)cn1	230762779	FBUBDBWCWYOVIY-SSDOTTSWSA-N	183.211	-0.235	0	50	ABAA	
Cn1ccc[n+](C)c1=O	330946	QDZAJCFWURBYNZ-UHFFFAOYSA-N	125.151	-0.790	0	50	ABAA	
O=C1CCN2C(=O)CCN12	1623866	PFNRLXIIUAPJTP-UHFFFAOYSA-N	140.142	-0.634	0	50	ABAA	
CC[C@H]1NCCN(C)C1=O	19090520	TWMDADGNNMFROF-ZCFIWIBFSA-N	142.202	-0.173	0	50	ABAA	in-vitro
CC(C)([C@@H](N)C(=O)O)[S@](=O)O	34179816	SVIZNTHNFAOGAB-VKHMYHEASA-N	181.213	-0.601	0	50	ABAA	in-vitro
O=C(O)Cc1ncn[nH]1	42041161	BUOSAFNJURLEMX-UHFFFAOYSA-N	127.103	-0.568	0	50	ABAA	in-vitro
O=c1cc2c(n[nH]1)CCOC2	54930860	BEWTUQJUCRQZRY-UHFFFAOYSA-N	152.153	-0.157	0	50	ABAA	biogenic,in-vitro
CC1(C)NC(=O)C2(CCNCC2)O1	238248621	DQUPJMMGYZNXBL-UHFFFAOYSA-N	184.239	-0.009	0	50	ABAA	
Cn1cc(C(=O)O)c(CN)n1	536947987	JRLUPEOPAFUOML-UHFFFAOYSA-N	155.157	-0.423	0	50	ABAA	
N[C@@H](c1ccns1)C1(O)COC1	958527619	BMSHURFRISNQTD-LURJTMIESA-N	186.236	-0.096	0	50	ABAA	
CC(=O)OCC(=O)COC(C)=O	1684360	PZVCVSQSQHGBNE-UHFFFAOYSA-N	174.152	-0.318	0	50	ABAA	in-vitro
CCOC(=O)C[C@@H](O)C(=O)OCC	2036910	VKNUORWMCINMRB-ZCFIWIBFSA-N	190.195	-0.136	0	50	ABAA	endogenous,in-man
CC(=O)N1C[C@H]2CCNC[C@H]21	95743362	NSZFCGYEVWVLOI-HTQZYQBOSA-N	154.213	-0.173	0	50	ABAA	
O=C1CC(=O)n2nccc2N1	100007418	WLKWWISJQDPNNJ-UHFFFAOYSA-N	151.125	-0.135	0	50	ABAA	
Nc1[nH]nnc1C(=O)NC1CC1	169821855	CPCKKMGSXQLFEC-UHFFFAOYSA-N	167.172	-0.721	0	50	ABAA	
[BH3-][n+]1ccccc1	169987994	LPGWNCNRGQANGC-UHFFFAOYSA-N	92.938	-0.897	0	50	ABAA	
CC(C)NC(=O)NCC1(N)COC1	705613977	CCFYGCYCPOJNNR-UHFFFAOYSA-N	187.243	-0.578	0	50	ABAA	
OC[C@]12CCCN[C@@H]1CNCC2	1800412167	VUJKOBRVNAVJFC-RKDXNWHRSA-N	170.256	-0.290	0	50	ABAA	
Nc1nc(N)nc(NC2CC2)n1	1239	LVQDKIWDGQRHTE-UHFFFAOYSA-N	166.188	-0.390	0	50	ABAA	endogenous,world
NC(=O)c1nc2ncccn2n1	370711	GJLRTRVLMPTJPR-UHFFFAOYSA-N	163.140	-0.777	0	50	ABAA	
CCOC(=O)CNS(C)(=O)=O	5458670	MGCVGJVQIPYNKV-UHFFFAOYSA-N	181.213	-0.901	0	50	ABAA	
Nc1nc(N)c2nc(S)[nH]c2n1	5491088	VKXYEVRDQVTHAB-UHFFFAOYSA-N	182.212	-0.194	0	50	ABAA	
Nc1ccc2c(=O)[nH][nH]c(=O)c2c1	8581462	HUDPLKWXRLNSPC-UHFFFAOYSA-N	177.163	-0.201	0	50	ABAA	in-vivo
O=S1(=O)CC[C@H](CCO)C1	32629012	VTZBGOGKRKZJJY-LURJTMIESA-N	164.226	-0.197	0	50	ABAA	in-vitro
CNC1CC(O)C1	71790371	DRLQGNZKHKBJFA-UHFFFAOYSA-N	101.149	-0.271	0	50	ABAA	in-vitro
O[C@H]1C[C@@H](N2CCOCC2)C1	140010153	KPLAVERSMOLQQV-ZKCHVHJHSA-N	157.213	-0.158	0	50	ABAA	
CS(=O)(=O)N1CCC[C@@H]2O[C@H]2C1	257358800	WMRFIYQQORWQAJ-BQBZGAKWSA-N	191.252	-0.191	0	50	ABAA	
CC(C)C[C@H](N)C1(O)CNC1	958528283	PRQPIULMUGHGCV-ZETCQYMHSA-N	158.245	-0.306	0	50	ABAA	
N=C(N)CCO	1439103	PFDXDMXJMLPQIL-UHFFFAOYSA-N	88.110	-0.695	0	50	ABAA	in-vitro
O=C1COCCO1	1690283	VPVXHAANQNHFSF-UHFFFAOYSA-N	102.089	-0.440	0	50	ABAA	
O=C(O)[C@@H]1C[C@H](F)CN1	2584017	ZIWHMENIDGOELV-IMJSIDKUSA-N	133.122	-0.229	0	50	ABAA	in-vitro
NC1CCN(CC(=O)O)CC1	12363380	FCQHYITXTSIWDB-UHFFFAOYSA-N	158.201	-0.506	0	50	ABAA	in-vitro
C[C@H](CN)N1CCN(C)CC1	19735762	WQFHGCFNHAPPTM-MRVPVSSYSA-N	157.261	-0.419	0	50	ABAA	in-vitro
O=C1CC[C@]2(CN1)COC(=O)C2	19865420	HSRRZDNWZFAKSD-QMMMGPOBSA-N	169.180	-0.170	0	50	ABAA	
NC(=O)CNC(=O)c1ccncc1	70233767	BFLSEPDIKRQHPR-UHFFFAOYSA-N	179.179	-0.703	0	50	ABAA	
COC(=O)[C@@]1(CN)C[C@]12CCOC2	261001603	SUGCGZIAVKKJIF-IUCAKERBSA-N	185.223	-0.085	0	50	ABAA	
CO[C@@H]1CN[C@](C)(C(=O)O)C1	521399140	TYVCPOBAXSUEEH-FSPLSTOPSA-N	159.185	-0.162	0	50	ABAA	in-vitro
COc1c[nH]c(CO)cc1=O	1666233	LEQMEXDHGCSIGW-UHFFFAOYSA-N	155.153	-0.124	0	50	ABAA	in-vitro
Nc1cc(S(N)(=O)=O)ccc1O	3896051	AVQFHKYAVVQYQO-UHFFFAOYSA-N	188.208	-0.378	0	50	ABAA	in-vitro
COC(=O)[C@H]1CC(=O)N(CCO)C1	5605959	WOMNOMAETAVDMH-LURJTMIESA-N	187.195	-1.000	0	50	ABAA	in-vitro
COC(=O)[C@H](N)CCCN	34847145	AXAVQPASFYJDEM-RXMQYKEDSA-N	146.190	-0.774	0	50	ABAA	
NC[C@@H]1C[C@H](O)CCO1	143984735	VBENVBYCUIRSQU-RITPCOANSA-N	131.175	-0.515	0	50	ABAA	
C[C@@H](N)C1=NO[C@@H]2COC[C@H]12	1857778249	RQXBGNOYEZDHKR-NGJCXOISSA-N	156.185	-0.265	0	50	ABAA	
NC(=O)Cc1nc(O)cs1	101237	CWXZOTVVRLIUNU-UHFFFAOYSA-N	158.182	-0.124	0	50	ABAA	
C[C@]1(N)CCS(=O)(=O)C1	3866006	QDUADYISMMMVLN-YFKPBYRVSA-N	149.215	-0.478	0	50	ABAA	in-vitro
CC(C)NC(=O)CC(=O)O	20204964	SWJBJTQPVIGGKD-UHFFFAOYSA-N	145.158	-0.014	0	50	ABAA	
O=C(O)CN1C[C@H](C(=O)O)CC1=O	33506690	OQUYXNFDGIIAES-SCSAIBSYSA-N	187.151	-0.996	0	50	ABAA	
COCCN1CC(=O)CC(=O)C1	725244175	PIUQDEHJUFXZRE-UHFFFAOYSA-N	171.196	-0.523	0	50	ABAA	
CC(C)OC[C@H](O)CN	524917	JYUZUSPLWIAHDJ-ZCFIWIBFSA-N	133.191	-0.269	0	50	ABAA	
CO[C@@H]1C[C@H](C(=O)O)N(C)C1	14507965	LCRFCICIBIZKQT-PHDIDXHHSA-N	159.185	-0.210	0	50	ABAA	in-vitro
CS(=O)(=O)[C@H]1CCNC1	14807529	XCEGFNRUBBVHJT-YFKPBYRVSA-N	149.215	-0.607	0	50	ABAA	in-vitro
C[C@@H]1CNCCN1C	19735485	ARHYWWAJZDAYDJ-ZCFIWIBFSA-N	114.192	-0.090	0	50	ABAA	in-vitro
COC(=O)[C@H](F)CO	91301317	GUEGCFMMLFMGAJ-GSVOUGTGSA-N	122.095	-0.510	0	50	ABAA	in-vitro
C[C@]12CNC[C@@H]1COC(=O)N2	407947244	VAFFEBCKJYJLEZ-VDTYLAMSSA-N	156.185	-0.296	0	50	ABAA	
CO[C@@H]1CNS(=O)(=O)C2(CC2)C1	1857783323	CBYBZSLCGAYPBV-LURJTMIESA-N	191.252	-0.143	0	50	ABAA	
CCS(=O)(=O)N1CCOCC1	399793	VRLFSDPSKRPQTR-UHFFFAOYSA-N	179.241	-0.332	0	50	ABAA	
NC(=O)c1ncccc1C(=O)O	967506	DIABIDLZBNRSPR-UHFFFAOYSA-N	166.136	-0.121	0	50	ABAA	in-vitro
CC[C@H](N)CO	1587812	JCBPETKZIGVZRE-BYPYZUCNSA-N	89.138	-0.284	0	50	ABAA	in-vitro
CN1C(=O)NC(C)(C)C1=O	1672524	PFMQQZWCUJLKPU-UHFFFAOYSA-N	142.158	-0.053	0	50	ABAA	in-vitro
Cc1nc(C)n(CCO)n1	19092562	AUQNRKJSLNRCKH-UHFFFAOYSA-N	141.174	-0.113	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC[C@@H](CN)C1	19093318	LBPIQDBVEKSDQZ-ZETCQYMHSA-N	192.284	-0.383	0	50	ABAA	
NC[C@H](O)CN1CCCCC1	19256270	VOQTZJYNVJFIJW-QMMMGPOBSA-N	158.245	-0.208	0	50	ABAA	in-vitro
C[C@@H](O)c1ncnn1C	144086588	RPSWYONBTAKFBW-SCSAIBSYSA-N	127.147	-0.132	0	50	ABAA	
N[C@@H]1CCN(c2ncc[nH]c2=O)C1	165505721	VMJCDHRUHCFCCP-ZCFIWIBFSA-N	180.211	-0.693	0	50	ABAA	
COC(=O)[C@H](C1CC1)S(N)(=O)=O	1772801269	DBPUIKGEWNUXNP-YFKPBYRVSA-N	193.224	-0.774	0	50	ABAA	
NCCCC[C@@H](N)C(=O)O	1532731	KDXKERNSBIXSRK-RXMQYKEDSA-N	146.190	-0.473	0	50	ABAA	endogenous,in-man
CC(=O)N[C@@H](CCCCN)C(=O)O	1582457	VEYYWZRYIYDQJM-ZETCQYMHSA-N	188.227	-0.295	0	50	ABAA	endogenous,in-man
OC[C@H]1CCC[C@H]2CNCCN21	79026967	ITBZIIRMASQCRM-DTWKUNHWSA-N	170.256	-0.195	0	50	ABAA	
CN1CCN([C@H]2CCNC2)CC1	91241684	SCNMGRFCMUWUNN-VIFPVBQESA-N	169.272	-0.404	0	50	ABAA	
C[C@H]1COC[C@@H](CN)O1	206803423	VCXBZBVJDRCQRW-NTSWFWBYSA-N	131.175	-0.251	0	50	ABAA	
Cc1noc(=O)n1Cc1cnn(C)c1	584908639	FVWYSVTUPARBMZ-UHFFFAOYSA-N	194.194	-0.073	0	50	ABAA	
O=C1C[C@@H](O)CN1C1CCNCC1	16698014	HIQIXEFWDLTDED-MRVPVSSYSA-N	184.239	-0.668	0	50	ABAA	in-vitro
CNC[C@@H]1CCC(=O)N1	20285947	NKDYHCPYSXTJNL-YFKPBYRVSA-N	128.175	-0.516	0	50	ABAA	
NCCN1CCCC[C@@H]1CO	32445488	RMUAPJQMCAJRQH-MRVPVSSYSA-N	158.245	-0.208	0	50	ABAA	in-vitro
Cn1cc(C(=O)O)c(N)n1	35937644	HWHYJHNAHXOFAA-UHFFFAOYSA-N	141.130	-0.300	0	50	ABAA	in-vitro
O=C1C[C@H]2COC[C@@H](C1)N2	84310738	NZOXKWYNXYBVGD-OLQVQODUSA-N	141.170	-0.294	0	50	ABAA	in-vitro
CC(=O)NCCn1cnnc1	199858069	PRJCDLPUVNKFLD-UHFFFAOYSA-N	154.173	-0.586	0	50	ABAA	
C[C@H]1CO[C@@H](CN)CO1	226010904	AWOYJKOKZPRPQJ-WDSKDSINSA-N	131.175	-0.251	0	50	ABAA	
CC(C)Cn1c(N)cc(=O)n(C)c1=O	330399	LWFXPSLZADQSSL-UHFFFAOYSA-N	197.238	-0.215	0	50	ABAA	in-vitro
CC1(CO)COCOC1	394378	XZDDZTGNCUMJHI-UHFFFAOYSA-N	132.159	-0.011	0	50	ABAA	
O=C(O)c1cnncc1C(=O)O	1529132	YRTBTTMXMPXJBB-UHFFFAOYSA-N	168.108	-0.127	0	50	ABAA	in-vitro
NC(=O)c1ncco1	2527137	PLCMVACJJSYDFV-UHFFFAOYSA-N	112.088	-0.227	0	50	ABAA	in-vitro
NC(=O)c1cnco1	2527141	MXNFUCNDPLBTMF-UHFFFAOYSA-N	112.088	-0.227	0	50	ABAA	in-vitro
O[C@@H]1CCOC1	4716349	XDPCNPCKDGQBAN-SCSAIBSYSA-N	88.106	-0.232	0	50	ABAA	in-vitro
O=C1C[C@H](O)CCN1	12650791	PRCAKTIAKXMBQF-SCSAIBSYSA-N	115.132	-0.743	0	50	ABAA	in-vitro
C[C@@H](O)C(=N)NO	16082781	TWQGERCRJDBWSY-UWTATZPHSA-N	104.109	-0.677	0	50	ABAA	
CN[C@H]1CCN(C)C1	20357611	CZGIEJXGCLWRPY-LURJTMIESA-N	114.192	-0.090	0	50	ABAA	in-vitro
NCC1(O)CCOCC1	36305029	CGPIFQOTBHKPNM-UHFFFAOYSA-N	131.175	-0.513	0	50	ABAA	in-vitro
CC(C)NC(=O)c1n[nH]c(N)n1	55163864	ISBAIMTWACNDFD-UHFFFAOYSA-N	169.188	-0.475	0	50	ABAA	
CO[C@@H]1CNC[C@@H]1F	110915849	DSXGOKWLUVYZCU-CRCLSJGQSA-N	119.139	-0.057	0	50	ABAA	in-vitro
CC[C@@H](N)C1(O)CCNCC1	958528837	WGTCNDNUQLAOMH-SSDOTTSWSA-N	158.245	-0.162	0	50	ABAA	
CC1=NNC(=O)[C@@H]1CCC(=O)O	265297	QXCDEFDXIXQKDJ-RXMQYKEDSA-N	170.168	-0.027	0	50	ABAA	in-vitro
NC(=O)NCCCC[C@H](N)C(=O)O	1529431	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	189.215	-0.763	0	50	ABAA	endogenous,in-man
Cn1cncn1	2034214	MWZDIEIXRBWPLG-UHFFFAOYSA-N	83.094	-0.185	0	50	ABAA	in-vitro
OCCn1cnnc1	2507132	YOSYLAYVXLOORB-UHFFFAOYSA-N	113.120	-0.730	0	50	ABAA	in-vitro
CC(C)NC(=O)C(=O)O	4312755	KBMFHCMLHQGQEB-UHFFFAOYSA-N	131.131	-0.404	0	50	ABAA	in-vitro
CCSc1n[nH]c(=O)[nH]c1=O	19301484	NRJLCHRSAXHFQX-UHFFFAOYSA-N	173.197	-0.430	0	50	ABAA	
C[C@@H](O)CN1CCNCC1	19369202	XAKIZRLIXGLPBW-SSDOTTSWSA-N	144.218	-0.728	0	50	ABAA	in-vitro
COCC1(F)CNC1	95743137	BSFFBGLTXYJVHU-UHFFFAOYSA-N	119.139	-0.056	0	50	ABAA	
CCOC(=O)c1c[nH]c(=O)c(N)c1O	97757530	ZHQVERFBPLXIQB-UHFFFAOYSA-N	198.178	-0.161	0	50	ABAA	in-vitro
Nc1ccc2c(=O)[nH]c(=O)[nH]c2n1	201049800	IZOVJSFBHKKNAP-UHFFFAOYSA-N	178.151	-0.806	0	50	ABAA	
N[C@@H]1CCOC[C@@H]1CC(=O)O	259896078	OFIIHBDCVJEGKC-NTSWFWBYSA-N	159.185	-0.175	0	50	ABAA	
NCCNC(=O)c1ccncc1	2224518	BYBVGGPVHPUBSJ-UHFFFAOYSA-N	165.196	-0.230	0	50	ABAA	in-vitro
C[C@H](O)C(=N)NO	2547151	TWQGERCRJDBWSY-REOHCLBHSA-N	104.109	-0.677	0	50	ABAA	
O=C1C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2O1	4529629	VYTZWRCSPHQSFX-DBRKOABJSA-N	172.180	-0.709	0	50	ABAA	in-vitro
O=C1CC[C@@H](O)CN1	16697984	GPRZVNYVEZZOKH-SCSAIBSYSA-N	115.132	-0.743	0	50	ABAA	in-vitro
C1CN(C2CNC2)CCO1	23094049	GLHXYSFEVOAOSL-UHFFFAOYSA-N	142.202	-0.710	0	50	ABAA	in-vitro
O=C1COCCCN1	39204179	YNHIMQYJCDVCEG-UHFFFAOYSA-N	115.132	-0.477	0	50	ABAA	in-vitro
O=C(O)COC1CCNCC1	40448662	KSGBFAJYSBCOGG-UHFFFAOYSA-N	159.185	-0.160	0	50	ABAA	in-vitro
CNS(=O)(=O)O	56870867	MYMDOKBFMTVEGE-UHFFFAOYSA-N	111.122	-0.991	0	50	ABAA	
CCOC(OCC)[C@H](O)CNC	62718855	UHIROOBHTCTDSU-SSDOTTSWSA-N	177.244	-0.034	0	50	ABAA	
O=C1NC[C@]2(CCCNC2)O1	67425218	VKOPTINKXWMLIH-SSDOTTSWSA-N	156.185	-0.152	0	50	ABAA	
C[C@]1(N)C[C@@H](O)C1	102237468	NJCYYGYIMLSZJS-SYDPRGILSA-N	101.149	-0.142	0	50	ABAA	
c1nnn2c1CO[C@@H]1CNC[C@H]12	118387139	NBIDLIZADHZXAD-RNFRBKRXSA-N	166.184	-0.679	0	50	ABAA	
CS(=O)(=O)C[S@@](=O)O	149017146	CBKJJOFJHWJJTF-UHFFFAOYSA-N	158.200	-0.790	0	50	ABAA	
O=C(O)c1ccn(O)c(=O)c1	195769929	JFXSGPUFCQCCQM-UHFFFAOYSA-N	155.109	-0.216	0	50	ABAA	
CNNc1ccc(C(N)=O)nc1	536952039	ADAZCDPAOFZYOS-UHFFFAOYSA-N	166.184	-0.273	0	50	ABAA	
O=C1COCC(=O)N1c1ccccn1	104030	ARGGDHAPXQQQPY-UHFFFAOYSA-N	192.174	-0.029	0	50	ABAA	
O=C1CN[C@@H](C(=O)O)C1	901176	HFXAFXVXPMUQCQ-SCSAIBSYSA-N	129.115	-0.998	0	50	ABAA	in-vitro
CO[C@@H]1C[C@@H](O)[C@H](CO)O1	4533474	NVGJZDFWPSOTHM-SRQIZXRXSA-N	148.158	-0.899	0	50	ABAA	biogenic
CN(C)c1nc(O)c(CCO)c(O)n1	5199761	FFTMTZBGMDNGRF-UHFFFAOYSA-N	199.210	-0.511	0	50	ABAA	
O=C1C=C[C@@H](C2CC2)NN1	18852554	YZZDKGUJGZXFPD-LURJTMIESA-N	138.170	-0.044	0	50	ABAA	
CN1CCN2CCNC[C@@H]2C1	39113443	COECZYAXFDJEEV-MRVPVSSYSA-N	155.245	-0.794	0	50	ABAA	in-vitro
NC[C@H](CO)[C@H]1CCOC1	170615506	PBEPRRARHQGPBD-NKWVEPMBSA-N	145.202	-0.410	0	50	ABAA	in-vitro
O=C(O)c1cn([C@@H]2CC[C@H]2O)nn1	521398838	IWVIOFLJAJWRNW-PHDIDXHHSA-N	183.167	-0.328	0	50	ABAA	
C=CC(=O)NCCN1CC2(COC2)C1	1875367406	QFYISAKIZOGXJY-UHFFFAOYSA-N	196.250	-0.379	0	50	ABAA	
C[C@@H]1CN(C=O)CCN1C=O	122340	BIVIDKSECBOVNI-SSDOTTSWSA-N	156.185	-0.695	0	50	ABAA	
CCOC[C@H](O)CN	4243071	PCXPPKOCUWQETF-RXMQYKEDSA-N	119.164	-0.658	0	50	ABAA	in-vitro
COC(=O)[C@@H]1NCCS1	19419054	IEYXUDKJVHYWOM-SCSAIBSYSA-N	147.199	-0.178	0	50	ABAA	
O=C1CCC(=O)N1CN1CCOCC1	19608486	YQXGXEUSFRFHRR-UHFFFAOYSA-N	198.222	-0.575	0	50	ABAA	
Cc1noc(CN)n1	21514563	NPBUMVMXXGQOEG-UHFFFAOYSA-N	113.120	-0.163	0	50	ABAA	in-vitro
COc1c[nH]cc(N)c1=O	35605540	KHXJBRJUACBDBR-UHFFFAOYSA-N	140.142	-0.034	0	50	ABAA	
CN(C)C1=NC2(CCNCC2)C(=O)N1	49584885	UDKDUQIRQMLNLV-UHFFFAOYSA-N	196.254	-0.844	0	50	ABAA	in-vitro
CCNO	59454909	VDUIPQNXOQMTBF-UHFFFAOYSA-N	61.084	-0.015	0	50	ABAA	in-vitro
CO[C@]1(C(=O)O)CCS(=O)(=O)C1	160621424	UYGUSLSSJSXRSL-ZCFIWIBFSA-N	194.208	-0.725	0	50	ABAA	
C[C@@H](C(N)=O)N1C[C@@H]2CN(C)C[C@@H]2C1	705626381	PYWAYCWAMGOWRO-XHNCKOQMSA-N	197.282	-0.646	0	50	ABAA	
COC[C@@H](N)C(C)(C)O	958528530	PUFAJGXOEJGKLW-RXMQYKEDSA-N	133.191	-0.269	0	50	ABAA	
C=CC(=O)N1CCn2ncnc2C1	1330751775	LAZORZUMOJBQJZ-UHFFFAOYSA-N	178.195	-0.194	0	50	ABAA	
CCNCCCN	1655620	ODGYWRBCQWKSSH-UHFFFAOYSA-N	102.181	-0.055	0	50	ABAA	
N[C@H](CCCP(=O)(O)O)C(=O)O	1854170	VOROEQBFPPIACJ-SCSAIBSYSA-N	197.127	-0.644	0	50	ABAA	biogenic,in-vivo
COCCCNC(=S)NN	2169725	FNQQONLDFCKUTC-UHFFFAOYSA-N	163.246	-0.639	0	50	ABAA	in-vitro
O=[S@@]1CCC[S@@](=O)C1	6361500	GAGUHQWNDGBDCG-YUMQZZPRSA-N	152.240	-0.155	0	50	ABAA	
COCCNCCCO	35114085	DENIBZMGTUCCSK-UHFFFAOYSA-N	133.191	-0.395	0	50	ABAA	
CN1C[C@@]2(C)CNC[C@](C)(C1)C2O	100116496	HDNDFGNEEKOHMW-NXEZZACHSA-N	184.283	-0.092	0	50	ABAA	
C[C@H]1CNC[C@@H](C(=O)O)O1	219184368	PTEJYZZFUJQPJK-WHFBIAKZSA-N	145.158	-0.552	0	50	ABAA	
COCCO[C@H]1COC[C@H]1O	725255446	SGFCPMJZVXXUAJ-RQJHMYQMSA-N	162.185	-0.591	0	50	ABAA	
CN1C(=O)CCC1=O	1712881	KYEACNNYFNZCST-UHFFFAOYSA-N	113.116	-0.235	0	50	ABAA	in-vitro
O=C(O)CCn1cnnc1	2573102	DMFCJCKBQKPLLV-UHFFFAOYSA-N	141.130	-0.247	0	50	ABAA	in-vitro
O=C(O)[C@@H]1COCN1	4202447	XFZIPCXDWCWTCH-VKHMYHEASA-N	117.104	-0.983	0	50	ABAA	in-vitro
CN(N)C(N)=S	5688656	IIGQLQZSWDUOBI-UHFFFAOYSA-N	105.166	-0.965	0	50	ABAA	in-vitro
C[C@H]1N=C(N)N=C(N(C)C)N1	34380901	GFICWFZTBXUVIG-BYPYZUCNSA-N	155.205	-0.832	0	50	ABAA	
O=C1CCC2(CC1)NCCNC2=O	66054969	QVQMRAGGHIOTLV-UHFFFAOYSA-N	182.223	-0.412	0	50	ABAA	in-vitro
OCC[C@@H]1OB(O)c2ccccc21	203700364	WSCRIAYFMQNTKR-VIFPVBQESA-N	177.996	-0.172	0	50	ABAA	
O=C(O)C1[C@@H]2CS(=O)(=O)C[C@@H]12	211858396	IUZPVUZQTFUBDQ-QWWZWVQMSA-N	176.193	-0.638	0	50	ABAA	
O=C1CN[C@@]2(CCCNC2)CCN1	2325712120	PSMGGTNNAXRVLO-VIFPVBQESA-N	183.255	-0.782	0	50	ABAA	
Cc1cc(C)n(-c2nncn2N)n1	440504	ZEYWMRPXQKIMIK-UHFFFAOYSA-N	178.199	-0.206	0	50	ABAA	
N[C@H](CCCC(=O)O)C(=O)O	1678992	OYIFNHCXNCRBQI-SCSAIBSYSA-N	161.157	-0.347	0	50	ABAA	endogenous,in-man
CCN1CCNCC1=O	15015287	SCGAVZGSIVHGPP-UHFFFAOYSA-N	128.175	-0.562	0	50	ABAA	
O=c1nc(Cl)nc(O)[nH]1	16343409	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	147.521	-0.476	0	50	ABAA	in-vitro
CCN1CCN[C@@H](CCO)C1	205362028	XIWONLVSQDWFRB-QMMMGPOBSA-N	158.245	-0.338	0	50	ABAA	
CC1(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O1	4556520	JAUQZVBVVJJRKM-VZFHVOOUSA-N	190.195	-0.784	0	50	ABAA	
O=c1ccc(O)n[nH]1	18181713	BGRDGMRNKXEXQD-UHFFFAOYSA-N	112.088	-0.525	0	50	ABAA	in-vitro
COc1ncc(CN)cn1	20446307	WQGGCEDSKVDHPQ-UHFFFAOYSA-N	139.158	-0.056	0	50	ABAA	in-vitro
CN1C[C@H]2C[C@@H]1CN2	22913593	YFDRYBUJCGOYCQ-PHDIDXHHSA-N	112.176	-0.338	0	50	ABAA	in-vitro
COC(OC)C(=O)N(C)C	34624940	XQRILQRMHDAYOF-UHFFFAOYSA-N	147.174	-0.307	0	50	ABAA	in-vitro
Cn1ccc(CN)cc1=O	39078376	ATKAUYDNXOBHBV-UHFFFAOYSA-N	138.170	-0.156	0	50	ABAA	in-vitro
CNC1CNC1	44559988	NQPTWMKTGPWPMX-UHFFFAOYSA-N	86.138	-0.822	0	50	ABAA	in-vitro
CC[C@H](C(=O)O)[C@H](O)C(=O)O	901201	JUCRENBZZQKFGK-IMJSIDKUSA-N	162.141	-0.457	0	50	ABAA	in-vitro
OC[C@@H]1CC[C@H]1CO	1721653	GAADRFVRUBFCML-WDSKDSINSA-N	116.160	-0.003	0	50	ABAA	
OCCCn1cncn1	15423335	IFIXOVUEWNCJED-UHFFFAOYSA-N	127.147	-0.340	0	50	ABAA	in-vitro
O=C1CNC2(CCCCC2)C(=O)N1	57211595	ZQIMXZJALAYSTB-UHFFFAOYSA-N	182.223	-0.065	0	50	ABAA	in-vitro
COC(=O)c1ccnc(N)n1	95093403	IHGOYDMXENEUOO-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
CN1CCN(C)CC(CO)C1	536953983	IPQIMJXMQWJMFZ-UHFFFAOYSA-N	158.245	-0.528	0	50	ABAA	
Cn1cc([C@@H]2CC(=O)NN2)cn1	575457952	OGNOVXVWXHACCB-LURJTMIESA-N	166.184	-0.514	0	50	ABAA	
CN1C(=O)CC[C@@]2(CNC(=O)C2)C1=O	601014802	OKULXXCSDZPHQR-SECBINFHSA-N	196.206	-0.729	0	50	ABAA	
COCC(=O)N1CCCNCC1	19092665	NGNVBDAUGUSKDQ-UHFFFAOYSA-N	172.228	-0.545	0	50	ABAA	in-vitro
C1CC2(CN1)OCCO2	19737088	JTOUWLZSXWMCSH-UHFFFAOYSA-N	129.159	-0.277	0	50	ABAA	in-vitro
CN1CCN([C@@H]2CCNC2)CC1	91241683	SCNMGRFCMUWUNN-SECBINFHSA-N	169.272	-0.404	0	50	ABAA	
NC(=O)/C=C\c1c[nH]cn1	116295356	CKJRUPKSMAKXNR-UPHRSURJSA-N	137.142	-0.092	0	50	ABAA	
COC[C@@H](N)[C@]1(O)CCN(C)C1	958528756	UGICUGVBZJCXPC-SFYZADRCSA-N	174.244	-0.973	0	50	ABAA	
Cn1[nH]c([C@H]2C[C@@H](O)C2)nc1=N	1536220710	YYTZHNIVNYQCIR-SYDPRGILSA-N	168.200	-0.534	0	50	ABAA	
O=C1NC2(CO1)CC(C(=O)O)C2	1857779553	IGXPOTLWCQJQJQ-UHFFFAOYSA-N	171.152	-0.040	0	50	ABAA	
O=C(O)CCn1cnnn1	1088365	WMTYEYUOSFTJBH-UHFFFAOYSA-N	142.118	-0.852	0	50	ABAA	
CCOC(=O)NCCO	1718597	IDWDPUULTDNNBY-UHFFFAOYSA-N	133.147	-0.275	0	50	ABAA	in-vitro
CCOC(=O)[C@@H](C)C(=O)NC	3075347	PCZFEJQVPRAMIT-YFKPBYRVSA-N	159.185	-0.068	0	50	ABAA	
CNCCCO	26476037	KRGXWTOLFOPIKV-UHFFFAOYSA-N	89.138	-0.412	0	50	ABAA	
COC(=O)/C=C(/N)CC(=O)OC	100393120	CIDSYVVJNVVERM-HWKANZROSA-N	173.168	-0.435	0	50	ABAA	
O=C(O)[C@@]12CNC[C@H]1C2	100493104	QQIIAWMFVLXMES-XINAWCOVSA-N	127.143	-0.320	0	50	ABAA	in-vitro
C=CC(=O)N[C@@H]1C(=O)NCC1(C)C	863970140	BEBYLAPLOZMSAC-SSDOTTSWSA-N	182.223	-0.187	0	50	ABAA	
C[C@@H]1NC(=O)O[C@@]12CCNC2	1772717028	ORPWDKQGGJOZCO-CAHLUQPWSA-N	156.185	-0.153	0	50	ABAA	
O=C1CCCNC[C@H]2CNCCN12	2325712131	RIOLNQIRYCEABW-QMMMGPOBSA-N	183.255	-0.830	0	50	ABAA	
C[C@@H]1NC(=O)NC2NC(=O)N[C@@H](C)C21	375266	NCQXUQTTXWOALT-LRUBVUKESA-N	198.226	-0.669	0	50	ABAA	
NCCSCCN	1737510	JONTXEXBTWSUKE-UHFFFAOYSA-N	120.221	-0.363	0	50	ABAA	in-vitro
Cn1ncc(C=O)c1N	12370882	NDGIYFSWJGZTRC-UHFFFAOYSA-N	125.131	-0.185	0	50	ABAA	in-vitro
Nc1nncn1C1CCNCC1	225696921	ZNDASJMPXZDJPJ-UHFFFAOYSA-N	167.216	-0.215	0	50	ABAA	
COC(=O)[C@H](N)Cc1nccc(O)n1	1772770446	JSYQJNQXNPHGLO-RXMQYKEDSA-N	197.194	-0.775	0	50	ABAA	
CCOC(=O)c1nnc(C=O)[nH]1	1857786631	PRZJPXHSPFPEFE-UHFFFAOYSA-N	169.140	-0.206	0	50	ABAA	
C[C@H](O)[C@@H](C)CO	393237	GNBPEYCZELNJMS-WHFBIAKZSA-N	104.149	-0.004	0	50	ABAA	
N[C@H](Cc1cc[n+]([O-])cc1)C(=O)O	44286473	AQCBOZOEFVOFGR-SSDOTTSWSA-N	182.179	-0.726	0	50	ABAA	
C[C@@H]1CN[C@H](CO)C1	57348538	RJMNAMGXLRMTME-WDSKDSINSA-N	115.176	-0.023	0	50	ABAA	
COC[C@H]1COCCN1	67172977	JSKYPBXAHHTFRT-LURJTMIESA-N	131.175	-0.379	0	50	ABAA	in-vitro
N[C@H]1C[C@@H](CO)C1	100055819	BMCBDSKJVXYMJF-URHBZAFASA-N	101.149	-0.284	0	50	ABAA	
O=c1[nH]c2ncnn2c2c1CCC2	158746332	HYYZWZFIKDOZNR-UHFFFAOYSA-N	176.179	-0.094	0	50	ABAA	
C[C@@H]1C(=O)Nc2ncnn2C1=O	158753141	ZCULQZGGUOMWPL-GSVOUGTGSA-N	166.140	-0.494	0	50	ABAA	
CC(C)(O)[C@H]1CNCCO1	211300361	NUHBKQNFFDEPAP-ZCFIWIBFSA-N	145.202	-0.254	0	50	ABAA	
CC1(C)OCCN[C@@H]1CO	215161726	AOKDAOQCXAWYQR-ZCFIWIBFSA-N	145.202	-0.254	0	50	ABAA	
O[C@@H]1C2CC3[C@H]1[C@H]3[C@@H]2O	215987784	QQLNWTFCRIBMEY-UXVKHLMHSA-N	126.155	-0.396	0	50	ABAA	
CNC(=O)C1(CO)CC1	221391656	QNZCBDYFUKGAMO-UHFFFAOYSA-N	129.159	-0.495	0	50	ABAA	
O=C1NC[C@H]2CC[C@H]1CN2	601012551	KDRSUCPLEPLIJO-NTSWFWBYSA-N	140.186	-0.516	0	50	ABAA	
CO[C@]1(CN)C[C@H](C(=O)O)C1	1554770732	LNOODGQBHSEFHH-IAQIWYKVSA-N	159.185	-0.175	0	50	ABAA	
CN(C)C(=N)NCCCC(=O)O	1593694050	WJRXWAFPUGFFOV-UHFFFAOYSA-N	173.216	-0.063	0	50	ABAA	
COC1(OC)CC(N)(C(=O)O)C1	1857783638	HREJLCGIINIPAH-UHFFFAOYSA-N	175.184	-0.449	0	50	ABAA	
O[C@@H]1CC[C@@H](O)O1	4797717	XCWZSWBOSVVZGV-IMJSIDKUSA-N	104.105	-0.566	0	50	ABAA	
CC[C@@H](NN)C(=O)O	19168171	AJYLWDRNNNHBEV-GSVOUGTGSA-N	118.136	-0.687	0	50	ABAA	in-vitro
COC(=O)[C@@H]1[C@H]2CNC[C@H]21	100588486	LITPBZMWZQGLEL-FMCRUOTFSA-N	141.170	-0.375	0	50	ABAA	in-vitro
COC(=O)[C@H](N)[C@](C)(O)C(F)F	238800966	YMQYENYLWGCKGD-DZSWIPIPSA-N	183.154	-0.497	0	50	ABAA	
Cn1ncc(CN)c1C(=O)O	257890097	IWLORRRVOLGIJY-UHFFFAOYSA-N	155.157	-0.423	0	50	ABAA	
N=C1NNC(=O)C12CC2	1857781159	QFCCOZVOLCQDEU-UHFFFAOYSA-N	125.131	-0.622	0	50	ABAA	
N=C(N)CC(=N)N	1420626	PVFQGWOQUCAAIX-UHFFFAOYSA-N	100.125	-0.752	0	50	ABAA	in-vitro
CN1CCOC[C@@H]1C(=O)O	20442095	PJCXUSBLNCTAJP-RXMQYKEDSA-N	145.158	-0.598	0	50	ABAA	in-vitro
Cc1ncc(CO)c(=O)[nH]1	25491460	ATTZFOQANXUZIP-UHFFFAOYSA-N	140.142	-0.429	0	50	ABAA	in-vitro
NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1	35822569	MCEWPPMUTVLMJG-YUPRTTJUSA-N	126.159	-0.778	0	50	ABAA	
C[C@H](N)[C@@H](C)CO	39244672	PTQQVFJSDCETDR-WHFBIAKZSA-N	103.165	-0.038	0	50	ABAA	in-vitro
N[C@@H]1CCSC1=O	54009854	KIWQWJKWBHZMDT-GSVOUGTGSA-N	117.173	-0.023	0	50	ABAA	endogenous,in-man
Cc1nc(CO)nn1C	142367991	QUQUDZIUFMJGGI-UHFFFAOYSA-N	127.147	-0.384	0	50	ABAA	
CNc1nnc(S(N)(=O)=O)s1	200737551	HVHRKSCGBXNFKB-UHFFFAOYSA-N	194.241	-0.773	0	50	ABAA	
c1nnc(CN2CCNCC2)s1	1857783102	PTNZUTAPVMXCTK-UHFFFAOYSA-N	184.268	-0.057	0	50	ABAA	
NC(=O)[C@@H]1CCCC[C@@H]1N	2516844	DXNKJRKPVQVDJW-RITPCOANSA-N	142.202	-0.011	0	50	ABAA	in-vitro
COC(=O)NCC(=O)O	2562526	SBJKLBMVVHKFNQ-UHFFFAOYSA-N	133.103	-0.573	0	50	ABAA	in-vitro
COC(=O)CCC(N)=O	14718431	HURZMSZDVGMYKJ-UHFFFAOYSA-N	131.131	-0.575	0	50	ABAA	
CN([C@H]1CCCNC1)S(C)(=O)=O	37470054	KTEJVLRMWVTLDB-ZETCQYMHSA-N	192.284	-0.370	0	50	ABAA	in-vitro
CN(C)C(=O)Cc1nnc(N)s1	42383972	TVTPGVBYEMQCKL-UHFFFAOYSA-N	186.240	-0.249	0	50	ABAA	in-vitro
NC(=O)[C@@H](O)[C@@H](N)CC1CCC1	72232747	UTALHROEBHXMFG-BQBZGAKWSA-N	172.228	-0.650	0	50	ABAA	in-vitro
O=C1NC(=O)C2(CC(C(=O)O)C2)N1	82164003	VAXRLMKVUWPROQ-UHFFFAOYSA-N	184.151	-0.941	0	50	ABAA	
NC1CC(O)(C2(O)CCC2)C1	1857778445	KPXCWXOULWBOPE-UHFFFAOYSA-N	157.213	-0.246	0	50	ABAA	
C[C@@H](CO)CCN	2506652	DUAXLVGFFDFSAG-RXMQYKEDSA-N	103.165	-0.036	0	50	ABAA	in-vitro
Cc1cnc(N)[nH]c1=O	17322277	YKUFMYSNUQLIQS-UHFFFAOYSA-N	125.131	-0.339	0	50	ABAA	in-vitro
NC(=O)[C@H]1CC(Br)=NO1	30678698	NVMBOQJWLFNIMK-UWTATZPHSA-N	193.000	-0.031	0	50	ABAA	in-vitro
NC(=O)c1cc(N)ccn1	35673472	QKNCZYUYGMWQPB-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
CC(=O)n1oc(N)cc1=O	95479369	DGJBDSJOSJXDNB-UHFFFAOYSA-N	142.114	-0.316	0	50	ABAA	
CCOC(=O)[C@]1(O)CCCNC1=O	238288618	CBVYRJDIPMHKQZ-QMMMGPOBSA-N	187.195	-0.809	0	50	ABAA	
CCNCCN(CC)[N+](=O)NO	360911097	VRJFBSXFAAUWNK-UHFFFAOYSA-N	177.228	-0.495	0	50	ABAA	
N[C@@H]1C=CC[C@H]1C(=O)O	39082959	NLCBWTXCWRLPIR-RFZPGFLSSA-N	127.143	-0.026	0	50	ABAA	
CC[C@@H]1OC(=O)N(CCN)C1=O	39320092	HSHCZGDCMGBLOY-YFKPBYRVSA-N	172.184	-0.298	0	50	ABAA	
CCOC(=O)[C@@H]1CNC[C@H](O)C1	42684533	IRFBFQHDDSNPRY-NKWVEPMBSA-N	173.212	-0.480	0	50	ABAA	in-vitro
C[C@H](CN)OCCO	71773183	RMILBTDWDZXYPR-RXMQYKEDSA-N	119.164	-0.658	0	50	ABAA	
COC(=O)C[C@H](NC(C)=O)C(=O)O	72266698	ZDPZXMGPKKVZGD-YFKPBYRVSA-N	189.167	-0.861	0	50	ABAA	
N#CN1CCC[C@@H]1CO	123522950	OEYMFGBBOWMMGI-ZCFIWIBFSA-N	126.159	-0.076	0	50	ABAA	
CN1[C@H](C(=O)O)CCS1(=O)=O	238336595	JHFCWIOKPTUYTK-BYPYZUCNSA-N	179.197	-0.895	0	50	ABAA	
COC(=O)[C@H]1CCc2nc(N)nn2C1	257851835	PAUMHMUNCLTBDI-YFKPBYRVSA-N	196.210	-0.404	0	50	ABAA	
O=C(O)[C@@H]1C[C@H]2O[C@@H]1C[C@@H]2O	426357421	ZSPPPJZXXWMFOX-JGWLITMVSA-N	158.153	-0.391	0	50	ABAA	
N[C@@H](c1ccns1)C1(O)CNC1	958528284	PVRUMLUNYZQMPK-LURJTMIESA-N	185.252	-0.523	0	50	ABAA	
O=C1NC[C@@]2(COCCN2)CO1	1554770639	QBTBJKSXPSYQMX-SSDOTTSWSA-N	172.184	-0.915	0	50	ABAA	
C[C@H]1CNC2(CC2)C(=O)N1	1857779748	HDMJGTOAFHCJSN-YFKPBYRVSA-N	140.186	-0.373	0	50	ABAA	
CN1CC[C@H]1C(=O)O	1757001	FDNMFKYCFKRTRC-BYPYZUCNSA-N	115.132	-0.225	0	50	ABAA	in-vitro
Cc1n[nH]nc1C(=O)O	2536607	VCFOEWURSYAGKP-UHFFFAOYSA-N	127.103	-0.189	0	50	ABAA	in-vitro
CN1CCC(=O)NC1=S	5599829	HFWHSXCCKCIEHZ-UHFFFAOYSA-N	144.199	-0.277	0	50	ABAA	
CS(=O)(=O)c1cn[nH]c1	95929113	YELJBNQMOADGDT-UHFFFAOYSA-N	146.171	-0.187	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CCCCN1O	206267289	DATNNHYYNQOZPN-YFKPBYRVSA-N	144.174	-0.285	0	50	ABAA	
CS[C@@H]1NC(=O)C=C(N)N1	209092029	XXGBLBXTTBHTJE-YFKPBYRVSA-N	159.214	-0.848	0	50	ABAA	
COC(=O)[C@H]1CCCS(=O)(=O)N1	307123440	XJJYZBDZQUWDSD-RXMQYKEDSA-N	193.224	-0.759	0	50	ABAA	
NC(O)=C1N=CC=NC1=O	1857776737	DTSRPPGLRSUDGI-UHFFFAOYSA-N	139.114	-0.646	0	50	ABAA	
N[C@@H](CCC(=O)O)C(=O)O	1482113	WHUUTDBJXJRKMK-VKHMYHEASA-N	147.130	-0.737	0	50	ABAA	endogenous,fda
CC[C@@H](C(N)=O)N1CCCC1=O	1547851	HPHUVLMMVZITSG-LURJTMIESA-N	170.212	-0.127	0	50	ABAA	fda
CN1C(=O)CC[C@H]1CO	34402648	OHTBSHGXEXCIOI-YFKPBYRVSA-N	129.159	-0.401	0	50	ABAA	in-vitro
C[C@@H]1C[C@@H]1S(N)(=O)=O	169092992	RCCUZNHLNABPKP-DMTCNVIQSA-N	135.188	-0.317	0	50	ABAA	
O=C(O)[C@H]1NC[C@@H]2C(=O)CC[C@@H]12	242437495	CDEVOFDMWGXHJR-ZDLURKLDSA-N	169.180	-0.362	0	50	ABAA	
COC(=O)[C@]1(C)C[C@@H](OC)CN1	536949367	HFQNIMCOHKYHAC-SVRRBLITSA-N	173.212	-0.074	0	50	ABAA	
O=C(O)CC(=O)O	895212	OFOBLEOULBTSOW-UHFFFAOYSA-N	104.061	-0.454	0	50	ABAA	endogenous,world
N[C@@H]1CCC[C@@H]1O	5018225	JFFOUICIRBXFRC-UHNVWZDZSA-N	101.149	-0.142	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC(N)CC1	12354183	FLQSRSQNICPZIH-UHFFFAOYSA-N	178.257	-0.631	0	50	ABAA	in-vitro
COc1cc(OC)n2nc(N)nc2n1	22002140	SJEIPAUSEWIHJI-UHFFFAOYSA-N	195.182	-0.276	0	50	ABAA	
COC(=O)[C@H]1C[C@@H]1C(=O)O	39240025	IRRAJLZEAOBJIV-IMJSIDKUSA-N	144.126	-0.120	0	50	ABAA	in-vitro
N[C@H](C[C@H]1CCOC1)C(=O)O	49688647	OTUZUAJROYEUAS-PHDIDXHHSA-N	159.185	-0.175	0	50	ABAA	in-vitro
O=C(O)c1cn(CC2CNC2)nn1	409424213	FXODBOQVPAPFGT-UHFFFAOYSA-N	182.183	-0.804	0	50	ABAA	
NCc1cccnn1	2548441	BCPGZEVUJXKIHK-UHFFFAOYSA-N	109.132	-0.065	0	50	ABAA	in-vitro
Cc1o[nH]c(=O)c1C[C@@H](N)C(=O)O	3870314	UUDAMDVQRQNNHZ-RXMQYKEDSA-N	186.167	-0.769	0	50	ABAA	in-vivo
O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	3872447	GXEKYRXVRROBEV-FBXFSONDSA-N	186.163	-0.051	0	50	ABAA	endogenous,in-vitro
COC(=O)[C@@H](OC)C(C)=O	39275292	FIUDIMKYHJYCKY-YFKPBYRVSA-N	146.142	-0.237	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CC[C@@H]1N	71789955	IMHXOVKGKHSNDO-UHNVWZDZSA-N	129.159	-0.103	0	50	ABAA	in-vitro
COC(=O)C1(C)CNC1	95743178	FNWKNOBPYWRMPL-UHFFFAOYSA-N	129.159	-0.231	0	50	ABAA	in-vitro
NC(=O)[C@@H](F)C1CCNCC1	259620786	FHPFZOCNMIAEIE-LURJTMIESA-N	160.192	-0.191	0	50	ABAA	
O[C@H]1CCNOC1	1535285871	OJMKDQVYTRQMJD-BYPYZUCNSA-N	103.121	-0.728	0	50	ABAA	
CON=c1c(=O)c2ccccc2c1=O	3129964	QRJTXUNKAYTDFO-UHFFFAOYSA-N	189.170	-0.102	0	50	ABAA	
C[C@@H]1COCCN1	5158641	SFWWGMKXCYLZEG-RXMQYKEDSA-N	101.149	-0.005	0	50	ABAA	in-vitro
Cn1cnc(N)cc1=O	32151413	KSRSEUOJMZPSFL-UHFFFAOYSA-N	125.131	-0.638	0	50	ABAA	in-vitro
COC(=O)[C@]1(O)CN2CCC1CC2	172622	DZIUKONHUZHETE-VIFPVBQESA-N	185.223	-0.384	0	50	ABAA	
CCOC(=O)Cc1cc(=O)[nH]c(N)n1	401672	INZMWPQMHAXKQR-UHFFFAOYSA-N	197.194	-0.542	0	50	ABAA	
CCCC(=O)OC[C@H](O)CO	2034776	RIEABXYBQSLTFR-ZCFIWIBFSA-N	162.185	-0.317	0	50	ABAA	in-vitro
CCS(=O)(=O)CC[C@H](N)C(=O)O	2168283	JUPFRFWQYLQKPU-YFKPBYRVSA-N	195.240	-0.777	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)[C@@H](O)c1cccnc1	3091359	FHHXXEYZWSACRS-RQJHMYQMSA-N	182.179	-0.473	0	50	ABAA	
NCc1cn[nH]c1	12351305	LIDZELUIEIAIDJ-UHFFFAOYSA-N	97.121	-0.132	0	50	ABAA	in-vitro
O=C(O)[C@@]1(F)CCNC1	88189685	IETFKCHBHKSILW-RXMQYKEDSA-N	133.122	-0.227	0	50	ABAA	
O=S1(=O)NC[C@@H](O)CC12CC2	1857783389	JRLGMALIFPVRHA-YFKPBYRVSA-N	177.225	-0.797	0	50	ABAA	
Cc1nnsc1C(N)=O	2169256	SJWSGYOCBFJBAX-UHFFFAOYSA-N	143.171	-0.055	0	50	ABAA	in-vitro
COCCN1CC[C@H](CO)C1	4990548	ZVBJMUVVMBASLP-QMMMGPOBSA-N	159.229	-0.053	0	50	ABAA	in-vitro
COC(=O)[C@H](C)N	34702232	DWKPPFQULDPWHX-VKHMYHEASA-N	103.121	-0.493	0	50	ABAA	biogenic,in-vitro
NC[C@@H]1CCn2ncc(C(N)=O)c2C1	225429821	FOVWEAOIAPMQOX-ZCFIWIBFSA-N	194.238	-0.497	0	50	ABAA	
NS(=O)(=O)CCn1cccn1	866393504	PJLQQZYFOYKHQG-UHFFFAOYSA-N	175.213	-0.828	0	50	ABAA	
CN1CC2(CNC2)C(F)(F)C1=O	1535370252	CLAADPCWMZCEPC-UHFFFAOYSA-N	176.166	-0.317	0	50	ABAA	
CCN1C[C@@](C)(CN)C1=O	1535645481	CXFJLVUJIULGCW-SSDOTTSWSA-N	142.202	-0.187	0	50	ABAA	
O=C(O)CNC(=O)c1cncc(O)c1	251651	CVOJDRRKJPJPOM-UHFFFAOYSA-N	196.162	-0.398	0	50	ABAA	
O=C(O)Cn1ccccc1=O	336881	VMONVJKJUDZYIE-UHFFFAOYSA-N	153.137	-0.067	0	50	ABAA	in-vitro
C=CC(=O)NCCNC(=O)C=C	2584409	AYGYHGXUJBFUJU-UHFFFAOYSA-N	168.196	-0.409	0	50	ABAA	in-vitro
NC(=S)NC[C@@H]1CCCO1	3886430	DYYSJNQVLWANCC-YFKPBYRVSA-N	160.242	-0.001	0	50	ABAA	
NCCNc1ncccn1	19737038	NFNFMKNYGQSZRC-UHFFFAOYSA-N	138.174	-0.153	0	50	ABAA	in-vitro
CCOC(=O)CNCCN	22028876	AKIVBPMKPCQWFD-UHFFFAOYSA-N	146.190	-0.902	0	50	ABAA	in-vitro
COC(=O)c1cnc(N)cn1	22048905	RPEZSZAVQOVHCZ-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
CN1CN=C(O)C12CCNCC2	71485225	OZLOEARQCOUQKR-UHFFFAOYSA-N	169.228	-0.032	0	50	ABAA	
NC[C@H]1C[C@H](CO)C[C@H](CO)C1	250660996	QASJHBPMSKZYGN-PSVAKVPMSA-N	173.256	-0.038	0	50	ABAA	
CC(=O)NC(C)(NC(C)=O)C(=O)O	399839	XSWWTBWNVZPJBQ-UHFFFAOYSA-N	188.183	-0.941	0	50	ABAA	in-vitro
C[n+]1cccc(O)c1C(N)=O	410099	XIDUTLFNDORWOD-UHFFFAOYSA-O	153.161	-0.684	0	50	ABAA	in-vitro
CN1CCN(c2cc(N)[nH]n2)CC1	39114279	BAUIMKSJWJHSBP-UHFFFAOYSA-N	181.243	-0.256	0	50	ABAA	
OCCC1CNC1	90225805	KJMWIZGSBHAUKJ-UHFFFAOYSA-N	101.149	-0.412	0	50	ABAA	in-vitro
C[C@H](O)c1ncnn1C	144086793	RPSWYONBTAKFBW-BYPYZUCNSA-N	127.147	-0.132	0	50	ABAA	
O=C(O)[C@@H]1CN2CCC[C@H]2CO1	156118417	NRYMHFYVXHFGIL-BQBZGAKWSA-N	171.196	-0.066	0	50	ABAA	
Cn1nccc1[C@@H]1NC(=O)CC[C@H]1N	164800525	ILJMTLNANLVYOF-HZGVNTEJSA-N	194.238	-0.302	0	50	ABAA	
Cn1cc([C@H]2OCC[C@H]2N)nn1	306250800	SKRFVRUPUURBDA-VDTYLAMSSA-N	168.200	-0.396	0	50	ABAA	
NC[C@@H]1[C@H](CN)C1(F)F	715080460	QEWAAFRDDDIJRE-ZXZARUISSA-N	136.145	-0.215	0	50	ABAA	
C=CC(=O)N[C@@H](CO)c1nc(C)no1	1776004697	OOXJYIJKOYSHTM-LURJTMIESA-N	197.194	-0.286	0	50	ABAA	
O=C(O)c1nc2ncccn2n1	1076023	SIJYLNWLBGNWSS-UHFFFAOYSA-N	164.124	-0.178	0	50	ABAA	in-vitro
CCc1nn[nH]n1	5599579	KYRMPMCAOPMOIR-UHFFFAOYSA-N	98.109	-0.238	0	50	ABAA	in-vitro
CCn1nnc(N)n1	6226239	SUEIINDYWPMJEW-UHFFFAOYSA-N	113.124	-0.725	0	50	ABAA	in-vitro
Cn1ccc(CO)n1	12370360	WCKJRVKJTUIAFW-UHFFFAOYSA-N	112.132	-0.088	0	50	ABAA	in-vitro
CNC[C@H](C)C(=O)O	28769717	JFOYDXJQOLMUES-BYPYZUCNSA-N	117.148	-0.074	0	50	ABAA	in-vitro
COC(=O)[C@H]1CN(C)CC[C@H]1O	163742640	NNCYQJJMEIPJOH-NKWVEPMBSA-N	173.212	-0.528	0	50	ABAA	
CC(=O)N1CC(OCC(=O)O)C1	211997778	CDSKFICLVMNVMI-UHFFFAOYSA-N	173.168	-0.682	0	50	ABAA	in-vitro
CCN1C[C@@H]2CNC[C@@H]2C1=O	258096122	XILLNYUQXKFAOQ-BQBZGAKWSA-N	154.213	-0.316	0	50	ABAA	
O=BP(=O)(O)O	1911936366	BKYJZOZVDYDCEP-UHFFFAOYSA-N	107.798	-0.871	0	50	ABAA	
OC[C@H]1CCCN1	391905	HVVNJUAVDAZWCB-RXMQYKEDSA-N	101.149	-0.269	0	50	ABAA	biogenic,in-vitro
O=C(O)/C=C/c1c[nH]c(=O)[nH]c1=O	434271	HFEXWXMEGUJTQB-OWOJBTEDSA-N	182.135	-0.839	0	50	ABAA	in-vitro
NCCCc1nnn[nH]1	5411151	GKWCKCHEKRDLOB-UHFFFAOYSA-N	127.151	-0.909	0	50	ABAA	in-vitro
CC(C)(C)OC(=O)NC(CO)CO	13357258	JHBKBRLRYPYBLP-UHFFFAOYSA-N	191.227	-0.136	0	50	ABAA	in-vitro
Cc1cc(C)n(CC(N)=O)n1	17011657	AYFUNSQFDXRKLG-UHFFFAOYSA-N	153.185	-0.015	0	50	ABAA	
NCCc1ncccn1	20397286	DKJOQBMLNGUEFQ-UHFFFAOYSA-N	123.159	-0.022	0	50	ABAA	in-vitro
N[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)O	32098940	YKLWNGBAMDGQQX-MOJAZDJTSA-N	155.153	-0.648	0	50	ABAA	
Cn1cnc(C(=O)O)n1	40448574	PMEKKJJZHNQEIZ-UHFFFAOYSA-N	127.103	-0.487	0	50	ABAA	in-vitro
OC[C@@]1(O)CCCNC1	67425207	RNGTVNNILWIEBH-ZCFIWIBFSA-N	131.175	-0.907	0	50	ABAA	in-vitro
C[C@@](N)(CO)C(F)F	575450906	GYYMLBFAXQGQPU-SCSAIBSYSA-N	125.118	-0.039	0	50	ABAA	
Cn1cncc1[C@@H](N)C1(O)COC1	958527756	GRCNXTWMBFIVDP-SSDOTTSWSA-N	183.211	-0.819	0	50	ABAA	
N[C@@]12CCC[C@H]1CS(=O)(=O)C2	1857782178	UFBOUFAWKIWYGP-NKWVEPMBSA-N	175.253	-0.088	0	50	ABAA	
CS(=O)(=O)CCC(=O)O	6019434	ODUCCTTZGHSNKX-UHFFFAOYSA-N	152.171	-0.494	0	50	ABAA	in-vitro
O=C1CC[C@@H](CCO)N1	21997956	GPVDPHDTYDBCAI-YFKPBYRVSA-N	129.159	-0.353	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CNC[C@@H](O)C1	42684530	IRFBFQHDDSNPRY-BQBZGAKWSA-N	173.212	-0.480	0	50	ABAA	in-vitro
COC(=O)C1(CO)CC1	85221147	YLNAXTUVFOXHTI-UHFFFAOYSA-N	130.143	-0.068	0	50	ABAA	in-vitro
COC(=O)CN(C)c1ncc(O)cn1	1772797690	PVCPVMGEFUSFFN-UHFFFAOYSA-N	197.194	-0.209	0	50	ABAA	
O=C1CCC(=O)N1CCO	1670883	TWYIPMITVXPNEM-UHFFFAOYSA-N	143.142	-0.872	0	50	ABAA	in-vitro
CC[C@@H](N)CO	1851039	JCBPETKZIGVZRE-SCSAIBSYSA-N	89.138	-0.284	0	50	ABAA	in-vitro
N[C@@H](CCC(=O)O)CC(=O)O	2042752	XABCFXXGZPWJQP-BYPYZUCNSA-N	161.157	-0.347	0	50	ABAA	in-vitro
COC(=O)NCNC(=O)OC	2165722	UPFCNJPMABXKFP-UHFFFAOYSA-N	162.145	-0.344	0	50	ABAA	
NC(=O)c1nccnc1C(=O)O	2556937	VIBWYIDVHOAVJB-UHFFFAOYSA-N	167.124	-0.726	0	50	ABAA	in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1C(=O)O	5574394	SYBMMHDLFFXREU-UHFFFAOYSA-N	170.124	-0.930	0	50	ABAA	
Cn1c(S)nc(C(N)=O)c1N	17252861	MPKNJHKYEJNMND-UHFFFAOYSA-N	172.213	-0.610	0	50	ABAA	in-vitro
CS(=O)(=O)[C@H]1CCCNC1	19487616	PBJLJPZGBKCUKM-LURJTMIESA-N	163.242	-0.217	0	50	ABAA	in-vitro
CN(C)C(=O)CCCN	19508613	DCKBSBDKTQHGQX-UHFFFAOYSA-N	130.191	-0.187	0	50	ABAA	in-vitro
NCCc1nnc(N)s1	20206027	KDOVSXBAMVUMHK-UHFFFAOYSA-N	144.203	-0.379	0	50	ABAA	in-vitro
NC(=O)CCC[C@@H]1CNC(=O)C1	25669549	MBNZVPVYWIDTTH-LURJTMIESA-N	170.212	-0.222	0	50	ABAA	
Cn1ncnc1C(=O)O	40447982	RALLMKCACFMPNR-UHFFFAOYSA-N	127.103	-0.487	0	50	ABAA	in-vitro
COB(OC)OC	169743023	WRECIMRULFAWHA-UHFFFAOYSA-N	103.914	-0.090	0	50	ABAA	in-vitro
CO[C@H]1COC[C@@H]1N	21953277	NMZQNYFRBOGYLM-WHFBIAKZSA-N	117.148	-0.641	0	50	ABAA	
N[C@H](CO)C1CCOCC1	26896513	XOJUNYXOESDYTH-SSDOTTSWSA-N	145.202	-0.267	0	50	ABAA	in-vitro
CCC(=O)N1CC[C@H](O)C1	61704228	DKPZUBJRAYHHQC-LURJTMIESA-N	143.186	-0.010	0	50	ABAA	in-vitro
N[C@]1(CO)CCOC1	70993417	OJPSWNKHXFWIQJ-YFKPBYRVSA-N	117.148	-0.904	0	50	ABAA	in-vitro
C[C@@H](CO)N(C)C[C@@H](C)O	124541167	BSMNFSOFRLILHX-NKWVEPMBSA-N	147.218	-0.320	0	50	ABAA	
O=S1(=O)CCC[C@]12CCNC2	257818949	FDRGMYKYAGTUFB-SSDOTTSWSA-N	175.253	-0.073	0	50	ABAA	
CCc1nncn1CCNC(C)=O	308489441	QLJBESHNURNHDJ-UHFFFAOYSA-N	182.227	-0.023	0	50	ABAA	
COC(=O)C1CN(C#N)C1	757120781	IJJOLQKEXFXLIZ-UHFFFAOYSA-N	140.142	-0.428	0	50	ABAA	
COC[C@H](N)C(C)(C)O	958528531	PUFAJGXOEJGKLW-YFKPBYRVSA-N	133.191	-0.269	0	50	ABAA	
COC(=O)c1c[nH]c(=N)nn1	1857779963	LPJKZSSKTWTNTM-UHFFFAOYSA-N	154.129	-0.929	0	50	ABAA	
Nc1cc(N2CCOCC2)n[nH]1	395957	RUXSLDDVUHUPHQ-UHFFFAOYSA-N	168.200	-0.172	0	50	ABAA	in-vitro
O=C1CCNC(=O)N1	895228	OIVLITBTBDPEFK-UHFFFAOYSA-N	114.104	-0.784	0	50	ABAA	endogenous,in-man
COC(=O)C[C@@H](O)C(=O)OC	1648993	YSEKNCXYRGKTBJ-SCSAIBSYSA-N	162.141	-0.917	0	50	ABAA	biogenic,in-vitro
Nc1ccc(N)c(S(N)(=O)=O)c1	95910893	HFXFYWMYAYUJAA-UHFFFAOYSA-N	187.224	-0.502	0	50	ABAA	in-vitro
NC1=NC(=O)[C@@H]2CCCN12	115990388	ZAVANOZVUHPQEM-BYPYZUCNSA-N	139.158	-0.694	0	50	ABAA	
CC(=O)OCC(=O)N1CCC1	117815598	XADBPZUTTDVLGH-UHFFFAOYSA-N	157.169	-0.218	0	50	ABAA	
Cc1c2n(c(=O)[nH]c1=O)CCS2	196323554	USEMUHNMXGIFOL-UHFFFAOYSA-N	184.220	-0.049	0	50	ABAA	
O[C@@H]1[C@H]2C[C@H]3[C@@H]1N[C@H]1C[C@@H]2[C@H]3[C@H]1O	238855671	SMBLQMUYHKLTGT-TXDZUMIMSA-N	181.235	-0.666	0	50	ABAA	in-vitro
CNC12COC(C)(OC1)OC2	1772717625	RMQXHZSMMBQHJH-UHFFFAOYSA-N	159.185	-0.305	0	50	ABAA	
CCC[C@@H](O)[C@@H](O)CO	388724	XYXCXCJKZRDVPU-RITPCOANSA-N	134.175	-0.499	0	50	ABAA	
O=c1[nH]cc(Br)c(=O)[nH]1	967318	LQLQRFGHAALLLE-UHFFFAOYSA-N	190.984	-0.174	0	50	ABAA	in-vitro
CC(C)(O)CO	1846533	BTVWZWFKMIUSGS-UHFFFAOYSA-N	90.122	-0.250	0	50	ABAA	in-vitro
OC[C@H]1CCO1	8100981	PQZJTHGEFIQMCO-SCSAIBSYSA-N	88.106	-0.232	0	50	ABAA	in-vitro
CNCC(C)=O	39194332	UNCPWMREXAOVOD-UHFFFAOYSA-N	87.122	-0.205	0	50	ABAA	in-vitro
Cc1cc(CN)c(O)nn1	72207294	RUDUECHLUUQPFH-UHFFFAOYSA-N	139.158	-0.051	0	50	ABAA	
O=C1NCC[C@]12CCNC2	100031109	LPSIDWNZLCMXRO-ZETCQYMHSA-N	140.186	-0.514	0	50	ABAA	in-vitro
C[C@H]1C[C@H](N)CCS1(=O)=O	202836768	HIJDEVKEEJKWST-NTSWFWBYSA-N	163.242	-0.089	0	50	ABAA	
N[C@H]1C(=O)NCC12CCOCC2	584879913	AMZZFACXEUCGTI-LURJTMIESA-N	170.212	-0.760	0	50	ABAA	
C=CC(=O)NC1(C)CN(C(C)=O)C1	1616042230	OOCBHSUTFZMKGR-UHFFFAOYSA-N	182.223	-0.091	0	50	ABAA	
NC(=O)NCCCC(=O)O	1781039	QYTWIMMLQKHPGL-UHFFFAOYSA-N	146.146	-0.481	0	50	ABAA	biogenic
C[C@](N)(CCP(=O)(O)O)C(=O)O	2139819	HONKEGXLWUDTCF-YFKPBYRVSA-N	197.127	-0.644	0	50	ABAA	biogenic,in-vitro
CNC[C@@H](C)O	2171776	AEKHFLDILSDXBL-SCSAIBSYSA-N	89.138	-0.413	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)[C@H]1CCCOC1	2599274	BGPODSGVEGWTLX-NTSWFWBYSA-N	159.185	-0.175	0	50	ABAA	in-vitro
O=S(O)(O)=S	8214573	DHCDFWKWKRSZHF-UHFFFAOYSA-N	114.147	-0.321	0	50	ABAA	endogenous,fda
Cn1c(N)nnc1S	18043370	FMOWTLWMBHFCJY-UHFFFAOYSA-N	130.176	-0.314	0	50	ABAA	in-vitro
NC(=O)c1ncccn1	26899037	FUXJMHXHGDAHPD-UHFFFAOYSA-N	123.115	-0.425	0	50	ABAA	in-vitro
Cn1c(=O)[nH]c2nccnc21	114959768	VGMPXCLEQITWTP-UHFFFAOYSA-N	150.141	-0.343	0	50	ABAA	
NC[C@](O)(C(=O)O)c1ccccc1	140957471	PKUOIJVCLBQBLB-SECBINFHSA-N	181.191	-0.083	0	50	ABAA	
N#CN1CCC[C@H](O)C1	168175610	ZNXAUHIENHJION-LURJTMIESA-N	126.159	-0.076	0	50	ABAA	
C[C@@H]1NCC[C@H]1N1CC[C@@H](O)C1	601012657	XGFYCSJPRILFPG-DJLDLDEBSA-N	170.256	-0.197	0	50	ABAA	
COC[C@H](N)[C@]1(O)CCCOCC1	958527540	CBLLEUBKDMPXEX-IUCAKERBSA-N	189.255	-0.108	0	50	ABAA	
O=C(NCc1ncon1)[C@@H]1C=CCN1	1857684994	MVCSLVQONKVANL-LURJTMIESA-N	194.194	-0.786	0	50	ABAA	
CC12CNCC(C)(CNC1)C2=O	247036	VAXDAORNOMZREO-UHFFFAOYSA-N	168.240	-0.226	0	50	ABAA	biogenic,in-vitro
CC(=O)NC(C)(C)C(=O)O	1664986	BSIWIVCJKKGHQY-UHFFFAOYSA-N	145.158	-0.014	0	50	ABAA	biogenic,in-vitro
O=C(NCCO)[C@H]1CCCNC1	4270059	RFPHDGCQINZWOO-ZETCQYMHSA-N	172.228	-0.906	0	50	ABAA	in-vitro
O=c1[nH]cnc2c1CNCC2	12506008	XYYZKOFIMYHHAG-UHFFFAOYSA-N	151.169	-0.584	0	50	ABAA	in-vitro
Cn1cncc(N)c1=O	145995887	YAVKAWNRDRKKMH-UHFFFAOYSA-N	125.131	-0.638	0	50	ABAA	
OCCOCCN1CCOCC1	20247297	BLIMWOGCOCPQEU-UHFFFAOYSA-N	175.228	-0.673	0	50	ABAA	in-vitro
COC(=O)[C@H]1C[C@H]2COC[C@@H](C1)N2	242688257	VMCYUBHBCOMWSN-WHUPJOBBSA-N	185.223	-0.074	0	50	ABAA	
NC[C@@H]1OCC[C@H]1C(=O)O	299805289	HKNORPNDZRTTBF-UHNVWZDZSA-N	145.158	-0.565	0	50	ABAA	
NC[C@@H]1CCO[C@@H]1c1nc[nH]n1	708138570	DAAHHUCXQMAPHX-WDSKDSINSA-N	168.200	-0.159	0	50	ABAA	
O=C1C[C@]2(CCOC2)[C@H](C(=O)O)CN1	716266496	DHHFGQBOAKYHLZ-RCOVLWMOSA-N	199.206	-0.386	0	50	ABAA	
NC(=S)CC(N)=S	5410038	UARRJIMJPIHAPB-UHFFFAOYSA-N	134.229	-0.051	0	50	ABAA	in-vitro
CN1CC[C@H]2CN[C@@H]2C1	84237986	FKLSALOSNKEZRE-NKWVEPMBSA-N	126.203	-0.090	0	50	ABAA	
NC[C@H]1OCC[C@H]1C(=O)O	299805288	HKNORPNDZRTTBF-RFZPGFLSSA-N	145.158	-0.565	0	50	ABAA	
COC1(c2nncn2C)CNC1	1535645483	DMKZTAHHGHWWHM-UHFFFAOYSA-N	168.200	-0.740	0	50	ABAA	
CN1[C@](C)(CN)CCS1(=O)=O	1772715649	DTLNGWXFYNMYSN-LURJTMIESA-N	178.257	-0.631	0	50	ABAA	
COc1cn2c(cc1=O)CNCC2	1857783212	YVGFXFHGVKPBIA-UHFFFAOYSA-N	180.207	-0.040	0	50	ABAA	
C[C@]1(CO)CNC[C@H]1CO	34927149	ZGZYWMLVAIPHPP-NKWVEPMBSA-N	145.202	-0.803	0	50	ABAA	
COC(=O)[C@H](N)[C@H]1CCOC1	37459776	XDLVWDYDERUGBS-NTSWFWBYSA-N	159.185	-0.477	0	50	ABAA	
CN1C(=O)N[C@]2(CCCNC2)C1=O	40449895	QUKRRTZZHVJTSF-QMMMGPOBSA-N	183.211	-0.710	0	50	ABAA	
C[C@]12CS(=O)(=O)C[C@@H]1O2	100200319	YXKGOIYIAHKTKS-WHFBIAKZSA-N	148.183	-0.428	0	50	ABAA	
O=C(Cn1cnnn1)N[C@H]1C=CCC1	855420371	YVCMPHFNZKGWGT-ZETCQYMHSA-N	193.210	-0.492	0	50	ABAA	
COC[C@@H](N)[C@]1(O)CCCOCC1	958527538	CBLLEUBKDMPXEX-BDAKNGLRSA-N	189.255	-0.108	0	50	ABAA	
CC(C)(C)NC[C@H](O)CO	403194	JWBMVCAZXJMSOX-LURJTMIESA-N	147.218	-0.272	0	50	ABAA	
Nc1nonc1N	3882148	JHJVSUCUNFXIHN-UHFFFAOYSA-N	100.081	-0.766	0	50	ABAA	
Nc1ncnc2cn[nH]c12	4822317	MPDXYVOXVJOKIN-UHFFFAOYSA-N	135.130	-0.065	0	50	ABAA	in-vitro
C[S@@](=O)O	56870868	XNEFVTBPCXGIRX-UHFFFAOYSA-N	80.108	-0.162	0	50	ABAA	in-vitro
O[C@H]1CCNC[C@H]1F	95644289	BZSUXEBLJMWFSV-UHNVWZDZSA-N	119.139	-0.321	0	50	ABAA	in-vitro
NC(=O)c1ccnc(N)n1	95930584	ASFQWXQESJPZFG-UHFFFAOYSA-N	138.130	-0.842	0	50	ABAA	
CNC(=O)[C@@H]1C[C@@H](N)CN1CC(C)C	299758342	OSKNXBZTIXOZHV-BDAKNGLRSA-N	199.298	-0.210	0	50	ABAA	
N=c1nn[nH]n1-c1cccnc1	1772716001	HYTZKNHKTZJHSE-UHFFFAOYSA-N	162.156	-0.530	0	50	ABAA	
CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O	567	BAPRUDZDYCKSOQ-PHDIDXHHSA-N	173.168	-0.947	0	50	ABAA	in-vitro
CNN(C)C	19167886	NIIPNAJXERMYOG-UHFFFAOYSA-N	74.127	-0.318	0	50	ABAA	
NC1CN(CC(F)F)C1	82595762	ZPWBDNIETFFTFF-UHFFFAOYSA-N	136.145	-0.106	0	50	ABAA	
Cn1ccoc1=O	113698060	PREOEEDHHXCXJX-UHFFFAOYSA-N	99.089	-0.022	0	50	ABAA	
O=C(O)[C@H]1CNCCCN1	140524710	QDUYMBPAVCCAMO-RXMQYKEDSA-N	144.174	-0.978	0	50	ABAA	
COc1cnc(CO)nc1	145491975	WCRPQDPGKHYFSH-UHFFFAOYSA-N	140.142	-0.023	0	50	ABAA	in-vitro
Nc1cc[nH]c(=O)c1	14982073	SBQVQYPJWLJRQT-UHFFFAOYSA-N	110.116	-0.043	0	50	ABAA	in-vitro
NCCCN1CCNCC1	22029129	UVLSCMIEPPWCHZ-UHFFFAOYSA-N	143.234	-0.760	0	50	ABAA	in-vitro
CCS(=O)(=O)N1CCN[C@@H](C)C1	78675658	LTMHYXIOUFANLF-ZETCQYMHSA-N	192.284	-0.370	0	50	ABAA	
NCC1CC(CO)C1	95346852	MWOHKMZOEUQKBH-UHFFFAOYSA-N	115.176	-0.036	0	50	ABAA	
CN(C)CC(=O)N[C@H]1CC[C@H](N)CC1	255190515	XSWWERMVUITBTB-KYZUINATSA-N	199.298	-0.066	0	50	ABAA	
COC(=O)[C@@]1(C)C[C@@H](O)CN1C	584883701	CCILKFQEYFXDCL-HTRCEHHLSA-N	173.212	-0.386	0	50	ABAA	
COC[C@H](N)C1(O)CCNCC1	958527926	IQIMJYPVVVRILD-ZETCQYMHSA-N	174.244	-0.925	0	50	ABAA	
O=C1N(CCO)CCC[C@]12CCCN2	2356140939	SEGRJVRLMJLFOM-SNVBAGLBSA-N	198.266	-0.277	0	50	ABAA	
NC[C@H]1CCN(CCO)C1	12404780	OKAIJMCFJCHPPE-SSDOTTSWSA-N	144.218	-0.741	0	50	ABAA	in-vitro
Nc1nsnc1C(=O)O	17327931	OJMKAQZLZNNVTG-UHFFFAOYSA-N	145.143	-0.182	0	50	ABAA	in-vitro
NCC1(O)CCNCC1	34321185	ZDHMXTGSYSKPDQ-UHFFFAOYSA-N	130.191	-0.940	0	50	ABAA	in-vitro
O=C1C[C@@H](N2CCCCC2)C(=O)N1	39245623	NAMHFEIQLBPVSS-SSDOTTSWSA-N	182.223	-0.113	0	50	ABAA	
CNc1cc(=O)[nH]c(=O)n1C	144066176	OYQCGGWFFNHNAC-UHFFFAOYSA-N	155.157	-0.885	0	50	ABAA	
O=C(O)[C@H]1CNC[C@@H]1c1csnn1	757188520	FWJQRDYXLZZQPD-WHFBIAKZSA-N	199.235	-0.074	0	50	ABAA	
COC1(C(=O)N2CC[C@H]2CO)CC1	889156875	HDVHYWSOCKIGDC-ZETCQYMHSA-N	185.223	-0.241	0	50	ABAA	
C[C@@H]1NC(=O)O[C@]12CCNC2	1772717029	ORPWDKQGGJOZCO-FSPLSTOPSA-N	156.185	-0.153	0	50	ABAA	
CCN(CC)CCNC(=N)N	1614495	QFRWGXWELVGRFZ-UHFFFAOYSA-N	158.249	-0.189	0	50	ABAA	in-vitro
CCOC(=O)CNC(N)=O	1648268	YKPKXMAVLXBQDT-UHFFFAOYSA-N	146.146	-0.782	0	50	ABAA	in-vitro
CCOC(=O)CN(C)C#N	1690411	XAQCCOWORNOSSQ-UHFFFAOYSA-N	142.158	-0.038	0	50	ABAA	in-vitro
Nc1nc(Cl)c(C=O)c(=O)[nH]1	3164045	NSBJIZITGCMBOI-UHFFFAOYSA-N	173.559	-0.182	0	50	ABAA	
O=S1(=O)CCCCN1	4362891	DNGMYXZLJGHHOM-UHFFFAOYSA-N	135.188	-0.300	0	50	ABAA	in-vitro
O=Cc1cnc(NCC(=O)O)nc1	14608605	NGAADUOECILAHR-UHFFFAOYSA-N	181.151	-0.214	0	50	ABAA	in-vitro
CN(CCC(=O)O)S(C)(=O)=O	32007517	VEJPQJKBENJNFK-UHFFFAOYSA-N	181.213	-0.648	0	50	ABAA	in-vitro
CCNC(=O)NCCN	35287521	IAKKMMLYCAMLQR-UHFFFAOYSA-N	131.179	-0.736	0	50	ABAA	in-vitro
N[C@H]1COCCC12OCCO2	95628875	MKUXRXRMIKBPCS-LURJTMIESA-N	159.185	-0.523	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CNC[C@H]1C(F)(F)F	215325952	NMZWAHNQJOBUEX-QWWZWVQMSA-N	182.145	-0.130	0	50	ABAA	
N[C@@H]1CCc2nnnn2CC1	307068335	BYKLNTQRIPXGGX-RXMQYKEDSA-N	153.189	-0.663	0	50	ABAA	
Nc1ccc([C@@H](O)[C@H](O)CO)cc1	106320	KKWRDXHQCFVSDH-RKDXNWHRSA-N	183.207	-0.345	0	50	ABAA	
CN1[C@H]2CC(=O)C[C@@H]1[C@@H](O)C2	2149662	UOHSTKWPZWFYTF-ARDNSNSESA-N	155.197	-0.217	0	50	ABAA	in-vitro
CN1CCN(C(N)=S)CC1	2649930	QFACSDPLAUCZBD-UHFFFAOYSA-N	159.258	-0.523	0	50	ABAA	in-vitro
CNC(=O)c1cc[nH]n1	70187442	DMIFIPICRBGFTI-UHFFFAOYSA-N	125.131	-0.231	0	50	ABAA	
C[C@@H]1CNC[C@H](C(=O)O)O1	219184143	PTEJYZZFUJQPJK-RFZPGFLSSA-N	145.158	-0.552	0	50	ABAA	
N=C(Cn1nccn1)NO	1535645625	DNHYZYMYRRUNDC-UHFFFAOYSA-N	141.134	-0.766	0	50	ABAA	
O=C1NC(=O)c2cnccc21	389518	SJSABZBUTDSWMJ-UHFFFAOYSA-N	148.121	-0.035	0	50	ABAA	in-vitro
N=C(N)N1CCC(C(=O)O)CC1	6317405	DCYAOXOBKROXKE-UHFFFAOYSA-N	171.200	-0.324	0	50	ABAA	in-vitro
OC[C@H]1CCN1	34380530	FTWWNKCHSPDIQW-SCSAIBSYSA-N	87.122	-0.659	0	50	ABAA	in-vitro
C[C@@H]1CN(C)CCN1	39409369	FMMUNDXXVADKHS-ZCFIWIBFSA-N	114.192	-0.090	0	50	ABAA	in-vitro
OC[C@H]1CNCCOC1	219154281	QMCRVSLUQWMWKS-ZCFIWIBFSA-N	131.175	-0.785	0	50	ABAA	
CC[C@H]1[C@@H](CO)NC(=O)[C@H]1F	584641452	IGWNABXPHUHNJI-JKUQZMGJSA-N	161.176	-0.159	0	50	ABAA	
NCCn1cccn1	873902	UIWDESVQLUNCRV-UHFFFAOYSA-N	111.148	-0.158	0	50	ABAA	biogenic,in-vitro
CC(C)[C@H](O)[C@H](N)C(=O)O	1715386	ZAYJDMWJYCTABM-WHFBIAKZSA-N	147.174	-0.585	0	50	ABAA	in-vivo
CC(C)C[C@H](N)[C@H](O)C(=O)O	5759815	GZLMFCWSEKVVGO-WDSKDSINSA-N	161.201	-0.195	0	50	ABAA	in-vitro
NC1CCN(CC(=O)NC2CC2)CC1	19093308	APGIQOUASPAAJO-UHFFFAOYSA-N	197.282	-0.312	0	50	ABAA	in-vitro
CC[C@H](N)C(=O)N(C)C	36871408	WRVUTVMOKGGDME-YFKPBYRVSA-N	130.191	-0.188	0	50	ABAA	
NC(=O)[C@@H]1CCOC1	44676083	DUXPFRRFZLRICX-SCSAIBSYSA-N	115.132	-0.492	0	50	ABAA	in-vitro
C=CC(=O)N1CCC[C@H]2C(=O)NC[C@H]21	232280725	DNHBLNVAJIOKNO-HTQZYQBOSA-N	194.234	-0.091	0	50	ABAA	
O=C1NC(=O)[C@]23CCCC[C@]12CNC3	1536221972	UASSYCJJPPEFTB-AOOOYVTPSA-N	194.234	-0.207	0	50	ABAA	
CC(=O)Nc1nonc1NC(C)=O	1438254	FNERVSMMDXMONM-UHFFFAOYSA-N	184.155	-0.014	0	50	ABAA	
CN(CC(=O)O)CC(=O)O	1718572	XWSGEVNYFYKXCP-UHFFFAOYSA-N	147.130	-0.913	0	50	ABAA	in-vitro
O=CN1CCC(C(=O)O)CC1	2576108	IZNTWTMLHCGAJU-UHFFFAOYSA-N	157.169	-0.061	0	50	ABAA	in-vitro
Cc1nc2c(c(=O)[nH]1)CNCC2	34135550	RVZBURGBHNSVIF-UHFFFAOYSA-N	165.196	-0.276	0	50	ABAA	in-vitro
Nn1cccn1	36466033	NYIGEYYREVRXES-UHFFFAOYSA-N	83.094	-0.403	0	50	ABAA	
O=S1(=O)CC2(CCNC2)C1	96024435	XPXUEUZFGJHRTK-UHFFFAOYSA-N	161.226	-0.606	0	50	ABAA	
O=C(O)c1nc2cncnc2nc1O	238681277	ININMFLHQXATDK-UHFFFAOYSA-N	192.134	-0.176	0	50	ABAA	
C=CC(=O)N1CC[C@H](C(=O)NC)C1	307500951	MWOUAPCAYPNIOZ-ZETCQYMHSA-N	182.223	-0.233	0	50	ABAA	
C[C@H](C(N)=O)N1C[C@@H]2CN(C)C[C@H]2C1	705626380	PYWAYCWAMGOWRO-VGMNWLOBSA-N	197.282	-0.646	0	50	ABAA	
C[C@@H]1CN2C[C@H](N)C[C@H]2CO1	1800414622	VKGJRNXDOKAGCA-PRJMDXOYSA-N	156.229	-0.193	0	50	ABAA	
O[C@H]1CC[C@H](O)O1	4797721	XCWZSWBOSVVZGV-QWWZWVQMSA-N	104.105	-0.566	0	50	ABAA	
CCCS(=O)(=O)c1n[nH]c(N)n1	8015633	YHRZNUHIIXKQFC-UHFFFAOYSA-N	190.228	-0.429	0	50	ABAA	
NS(=O)(=O)c1ccco1	34120373	RHBMVXBGYGIDJN-UHFFFAOYSA-N	147.155	-0.073	0	50	ABAA	in-vitro
NC(=O)c1cnc(C=O)cn1	166335398	PZIYKCYGMAJUGE-UHFFFAOYSA-N	151.125	-0.612	0	50	ABAA	
CN1C[C@H]2CNC[C@@]2(CO)C1	238353579	SUJPKUUEKOHKEE-SFYZADRCSA-N	156.229	-0.870	0	50	ABAA	
O=S1(=O)CC[C@@H]2CNC[C@H]2C1	257832977	KGGKRJVWAUQRLW-RQJHMYQMSA-N	175.253	-0.360	0	50	ABAA	
O=P(O)(CO)CO	4578892	INZLXIUOICFWDW-UHFFFAOYSA-N	126.048	-0.844	0	50	ABAA	
CN(C)[C@H]1CCNC1	20216226	AVAWMINJNRAQFS-LURJTMIESA-N	114.192	-0.090	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1NCC[C@H]1N	66055150	KCJWBTUELSKUFA-RITPCOANSA-N	158.201	-0.761	0	50	ABAA	in-vitro
C[C@]1(CO)CCNC1	76570594	ZBNGYAJEJQZYNL-LURJTMIESA-N	115.176	-0.022	0	50	ABAA	in-vitro
O[C@H]1[C@@H]2CNC[C@H]12	103531680	RZLJAMZKKBGBBS-SCDXWVJYSA-N	99.133	-0.804	0	50	ABAA	in-vitro
CON1C[C@@H](C(=O)O)CC1=O	168233304	SZIJIQMEGRYYGP-BYPYZUCNSA-N	159.141	-0.519	0	50	ABAA	
C[C@@]12CNC[C@]1(C)C(=O)NC2=O	199966338	ZNVONELTMHYLKJ-OCAPTIKFSA-N	168.196	-0.741	0	50	ABAA	
C[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O	391979	SLINHMUFWFWBMU-XHNCKOQMSA-N	191.271	-0.569	0	50	ABAA	
CN1CCNC(=O)CC1	1577586	FZYSZYWKHFCLSF-UHFFFAOYSA-N	128.175	-0.562	0	50	ABAA	in-vitro
Nc1nc(=O)[nH]cc1C(=O)O	1699911	BLQMCTXZEMGOJM-UHFFFAOYSA-N	155.113	-0.950	0	50	ABAA	biogenic,in-vitro
O=c1ccnc(N2CCNCC2)[nH]1	5762788	IJVBGXJBSYJQQE-UHFFFAOYSA-N	180.211	-0.821	0	50	ABAA	
O=C(O)CC(=O)N1CCOCC1	19092332	LVGHBHBZMHIHNU-UHFFFAOYSA-N	173.168	-0.680	0	50	ABAA	in-vitro
Nc1ccc2c(c1)B(O)OCC2	204979070	FAFYNSWNCDQADT-UHFFFAOYSA-N	162.985	-0.471	0	50	ABAA	in-vitro
Cn1nc(C(N)=O)nc1Cl	725326056	QPLONMKPBQJGGY-UHFFFAOYSA-N	160.564	-0.433	0	50	ABAA	
COC(=O)[C@H]1CNCc2nccn2C1	1772716012	IJSLXOMTEYDTML-ZETCQYMHSA-N	195.222	-0.225	0	50	ABAA	
N[C@@H](C(=O)O)[C@H](O)c1cccnc1	3091360	FHHXXEYZWSACRS-RNFRBKRXSA-N	182.179	-0.473	0	50	ABAA	
O=P(O)(O)CN1CCOCC1	5382632	TUGMVGKTLNQWJN-UHFFFAOYSA-N	181.128	-0.546	0	50	ABAA	
CC(C)(O)[C@@H](O)CN	13354804	BVWUNQADJNOXKU-BYPYZUCNSA-N	119.164	-0.923	0	50	ABAA	
COCCN1C[C@@H](N)CC1=O	19091610	NIDNXTYMDVWDLG-LURJTMIESA-N	158.201	-0.808	0	50	ABAA	in-vitro
O=C(O)c1snnc1CO	39060554	SOLVBZNIJYRMPM-UHFFFAOYSA-N	160.154	-0.271	0	50	ABAA	
CCOC(=O)[C@@]1(N)CC(O)=NC1=O	39168692	PJMURKYAHVPDLH-SSDOTTSWSA-N	186.167	-0.866	0	50	ABAA	in-vitro
NS(=O)(=O)C1CCNCC1	40449812	SMXMELMJCICPJG-UHFFFAOYSA-N	164.230	-0.973	0	50	ABAA	in-vitro
O[C@H]1CCN(C2CNC2)C1	78675887	WPHKSKAWLZGADW-ZETCQYMHSA-N	142.202	-0.975	0	50	ABAA	in-vitro
NN/C=N/CCCC[C@H](N)C(=O)O	213248485	VLGRDEYOCHEJST-LURJTMIESA-N	188.231	-0.940	0	50	ABAA	
CS(C)(=O)=NCC(=O)O	238853531	JWAUQEKIPIJNSR-UHFFFAOYSA-N	151.187	-0.201	0	50	ABAA	in-vitro
COC[C@@H](N)[C@@]1(O)CCOC1	958527678	DMHTWWHAODYEQD-RNFRBKRXSA-N	161.201	-0.889	0	50	ABAA	
C=CC(=O)NCC(=O)N1CCCO1	1262555704	FDSKPXADVGNZRU-UHFFFAOYSA-N	184.195	-0.548	0	50	ABAA	
O=C1NC2(CCOCC2)C2(CNC2)O1	1535642602	VYLYDBUMNXTJNN-UHFFFAOYSA-N	198.222	-0.383	0	50	ABAA	
NC(=S)n1cccn1	1393570	OZAXUJFBBVPKOJ-UHFFFAOYSA-N	127.172	-0.025	0	50	ABAA	
CC(C)(O)[C@@H](N)C(=O)O	1715400	LDRFQSZFVGJGGP-VKHMYHEASA-N	133.147	-0.831	0	50	ABAA	endogenous,in-vitro
CC(=O)N1CCN(C(=O)CCN)CC1	2599497	ANMSVTXATSIOEY-UHFFFAOYSA-N	199.254	-0.974	0	50	ABAA	
Nc1nncnc1C(=O)O	39083028	ANYNZUPMAFITPJ-UHFFFAOYSA-N	140.102	-0.848	0	50	ABAA	in-vitro
O=C1C=NC=NC1	100133910	BDTRIDKONHOQQN-UHFFFAOYSA-N	96.089	-0.332	0	50	ABAA	
COC(=O)C(F)(F)CN	116323216	PRKRSICPIDBGPW-UHFFFAOYSA-N	139.101	-0.247	0	50	ABAA	
C#C[C@@H]1CNCCN1C	116586082	HPWDCQKPRSXAMU-SSDOTTSWSA-N	124.187	-0.477	0	50	ABAA	
CSCC[C@H]1OC(N)=NC1=O	160750832	NPVDIIZPZYTNJZ-SCSAIBSYSA-N	174.225	-0.020	0	50	ABAA	
Cn1cc([C@H]2CC(=O)NN2)cn1	575457956	OGNOVXVWXHACCB-ZCFIWIBFSA-N	166.184	-0.514	0	50	ABAA	
O=C(O)[C@H]1CC2(CC2)C(=O)N1	606303166	LFYFIPUSMXSACI-SCSAIBSYSA-N	155.153	-0.260	0	50	ABAA	
N[C@H](C1CCCC1)C1(O)CNC1	958528625	XGPXHVMFBVKWEJ-MRVPVSSYSA-N	170.256	-0.162	0	50	ABAA	
COC(=O)[C@H]1C[C@@H](O)CCN1	59696493	XYDFSCGFCFYWNY-NTSWFWBYSA-N	159.185	-0.728	0	50	ABAA	in-vitro
OC[C@]1(O)CCCNC1	67425209	RNGTVNNILWIEBH-LURJTMIESA-N	131.175	-0.907	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNC[C@@H](C(=O)O)C1	72194237	OGVLHCBDMWXAEL-NTSWFWBYSA-N	187.195	-0.530	0	50	ABAA	in-vitro
CNC[C@H]1CCO1	200297355	MAGZNHJEXBGQOM-RXMQYKEDSA-N	101.149	-0.005	0	50	ABAA	
O=C(O)[C@]12CNC[C@H]1CCOC2	238679904	PDBMIGVEVXHGSL-SVRRBLITSA-N	171.196	-0.303	0	50	ABAA	
CN1CC[C@H](CN)C1	2559669	BAOBZCAXECCBQL-ZCFIWIBFSA-N	114.192	-0.103	0	50	ABAA	in-vitro
CC(C)CNC(=O)C(=O)O	4312754	KTICXCJIBMTSRP-UHFFFAOYSA-N	145.158	-0.157	0	50	ABAA	in-vitro
COC(n1cncn1)n1cncn1	5355660	KFYIZYCJZPPRML-UHFFFAOYSA-N	180.171	-0.480	0	50	ABAA	
NC(=O)O	8383199	KXDHJXZQYSOELW-UHFFFAOYSA-N	61.040	-0.377	0	50	ABAA	endogenous,in-man
N[C@H](CC[S@](=O)O)C(=O)O	12953444	PDNJLMZEGXHSCU-GSVOUGTGSA-N	167.186	-0.990	0	50	ABAA	endogenous,in-man
CC(C)[C@H]1NCCNC1=O	15015301	CMYZSPVNMZJMRZ-ZCFIWIBFSA-N	142.202	-0.270	0	50	ABAA	in-vitro
Nc1nc(N)c(N=O)c(O)n1	18038301	HVMRLFSFHWCUCG-UHFFFAOYSA-N	155.117	-0.256	0	50	ABAA	in-vivo
OCCCCC[C@@H](O)CO	43794292	CTRCJSPDRXFNNN-SSDOTTSWSA-N	148.202	-0.108	0	50	ABAA	
OC[C@]12CNC[C@@H]1C2	100501441	SEHVUORORNIEOB-WDSKDSINSA-N	113.160	-0.412	0	50	ABAA	in-vitro
N=C1NNC(=O)C12CCOCC2	1857778165	ISBOYKBMJIIVFQ-UHFFFAOYSA-N	169.184	-0.605	0	50	ABAA	
Nc1ccc(=O)[nH]n1	967359	MMZLICVOTDAZOX-UHFFFAOYSA-N	111.104	-0.648	0	50	ABAA	in-vitro
CCC(=O)[C@@](C)(O)C(=O)OC	2170317	AJRQGSQUNHFICN-SSDOTTSWSA-N	160.169	-0.111	0	50	ABAA	
CC[C@H](C(=O)O)N1CCNCC1	19933058	WQPQOMYHQHFIIH-SSDOTTSWSA-N	172.228	-0.245	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNC[C@H](O)C1	40845038	ZAUFCVXOKIPCKG-PHDIDXHHSA-N	159.185	-0.870	0	50	ABAA	
N[C@@H]1[C@H]2COC[C@H]21	100561098	UVMHKNOMRGEMLC-SCDXWVJYSA-N	99.133	-0.410	0	50	ABAA	in-vitro
CC[C@@H]1CN2C[C@@H](O)C[C@@H]2CN1	226620705	YAUJHLJFKCJEDH-HLTSFMKQSA-N	170.256	-0.197	0	50	ABAA	
O=C(O)C(F)(F)[C@@]1(O)CCNC1	257930775	SVZDDBSVYYYHRH-RXMQYKEDSA-N	181.138	-0.569	0	50	ABAA	
O=C1CC(=O)CN(C2CC2)C1	725244540	YNYRKVCZGXPBSD-UHFFFAOYSA-N	153.181	-0.007	0	50	ABAA	
C[C@@H](CO)NCC(=O)NC(C)(C)C	35604366	ZSKPPNNKKAMGEU-ZETCQYMHSA-N	188.271	-0.129	0	50	ABAA	
CN(C)[C@H]1CN[C@H](C(=O)O)C1	54956941	TYSMGLNAVKBLPB-RITPCOANSA-N	158.201	-0.637	0	50	ABAA	
C[C@@H]1OCc2c1[nH]c(=O)[nH]c2=O	95704787	KELWGDXZMQEQPH-VKHMYHEASA-N	168.152	-0.346	0	50	ABAA	
CNC(=O)N1CCC[C@H](N)C1	116324507	RIBALLSLJGZPRV-LURJTMIESA-N	157.217	-0.251	0	50	ABAA	
ClB1NB(Cl)NB(Cl)N1	254764070	IJXPQKHXJCOFGH-UHFFFAOYSA-N	183.840	-0.560	0	50	ABAA	
O[C@H]1CC[C@H](O)C1	406955	NUUPJBRGQCEZSI-WHFBIAKZSA-N	102.133	-0.108	0	50	ABAA	in-vitro
C[C@]1(CCC(=O)O)NC(=O)NC1=O	2044723	IJLYHEHUVLPNNI-SSDOTTSWSA-N	186.167	-0.551	0	50	ABAA	in-vitro
O=C1CNC[C@@H]2CCCCN12	35270119	DPTQSVONRGAROK-ZETCQYMHSA-N	154.213	-0.029	0	50	ABAA	in-vitro
COC(=O)C[C@@H]1CNCCO1	40448030	PVCYXJXAUBLSJG-ZCFIWIBFSA-N	159.185	-0.462	0	50	ABAA	in-vitro
COC1(C)CNC1	66340104	NLQOJPCZZYNBFZ-UHFFFAOYSA-N	101.149	-0.005	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CC[C@H]2CNC[C@@H]2O1	1857787400	MDNJENIOKCYEPG-ACZMJKKPSA-N	171.196	-0.162	0	50	ABAA	
O=C1CNCC[C@@]2(CCCNC2)N1	2325712109	MQQXEBQWYFIRLJ-SECBINFHSA-N	183.255	-0.782	0	50	ABAA	
CN1CCC(C(N)=O)CC1	6375820	BTVJTKWOCSGJDQ-UHFFFAOYSA-N	142.202	-0.187	0	50	ABAA	in-vitro
CC(=O)N1CCC[C@@H](N)C1	19093133	IXINAEREEWKDJW-SSDOTTSWSA-N	142.202	-0.044	0	50	ABAA	in-vitro
C[C@@H](N)c1nnc2n1CCNCC2	91987420	PDWSPASWSRKZCZ-ZCFIWIBFSA-N	181.243	-0.557	0	50	ABAA	
N[C@H]1Cc2cc(C(=O)O)nn2C1	1775972977	IJWYFBYFXPSGPY-BYPYZUCNSA-N	167.168	-0.535	0	50	ABAA	
Nc1nc2[nH]cnc2c(=O)[nH]1	895129	UYTPUPDQBNUYGX-UHFFFAOYSA-N	151.129	-0.772	0	50	ABAA	endogenous,in-man
Cc1nnc(C)n1N	1049738	MIIKMZAVLKMOFM-UHFFFAOYSA-N	112.136	-0.391	0	50	ABAA	in-vitro
CN[C@H]1CCNC1	21981480	NGZYRKGJWYJGRS-YFKPBYRVSA-N	100.165	-0.432	0	50	ABAA	in-vitro
CCOC(=O)[C@H](N)[C@H]1CCOC1	37459951	SRJQMYIGTOXOGE-NKWVEPMBSA-N	173.212	-0.087	0	50	ABAA	in-vitro
OCC1(F)CNC1	66351413	PFBYWNBYIPWLRG-UHFFFAOYSA-N	105.112	-0.710	0	50	ABAA	in-vitro
C=CC(=O)N1CCN(C)C(=O)[C@@H]1C	952882131	UHWXWRJAVUHPMQ-ZETCQYMHSA-N	182.223	-0.139	0	50	ABAA	
CC1=CC(=O)O[C@H]1OCC(=O)O	958528801	VNESGQSPOMONPT-SSDOTTSWSA-N	172.136	-0.083	0	50	ABAA	
CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)O	1575503	LIWMQSWFLXEGMA-RITPCOANSA-N	188.227	-0.441	0	50	ABAA	endogenous,in-man
O=P(O)(O)OP(=O)(O)O	6827695	XPPKVPWEQAFLFU-UHFFFAOYSA-N	177.973	-0.812	0	50	ABAA	endogenous,fda
CCN1C[C@@H](CO)CC1=O	42383915	IQUCSWPMKAMAQG-LURJTMIESA-N	143.186	-0.153	0	50	ABAA	in-vitro
CN(CCO)c1ccc(CN)nc1	122379193	LVRNCOIQDQUYHS-UHFFFAOYSA-N	181.239	-0.031	0	50	ABAA	
C[C@@]1(C[C@@H]2CCCN2)NC(=O)NC1=O	217455504	KLQZPAVZGUJVAF-RCOVLWMOSA-N	197.238	-0.273	0	50	ABAA	
O[C@H]1[C@H]2CC[C@@H](NC2)[C@@H]1O	601012588	PFJYNTUGONXYSQ-VZFHVOOUSA-N	143.186	-0.910	0	50	ABAA	
O=C(O)C1(n2ccnn2)CC1	723860271	WDTMVUSZNLBNIR-UHFFFAOYSA-N	153.141	-0.148	0	50	ABAA	
Nc1ccc([C@@H](O)[C@@H](O)CO)cc1	106327	KKWRDXHQCFVSDH-DTWKUNHWSA-N	183.207	-0.345	0	50	ABAA	
CN(C)CCCN1CCNCC1	19702602	YJRGRZJKGMBHIB-UHFFFAOYSA-N	171.288	-0.157	0	50	ABAA	biogenic,in-vitro
NS(=O)(=O)CC[C@@H]1CCCCN1	37662002	HDRHXUUEMKRRRB-ZETCQYMHSA-N	192.284	-0.193	0	50	ABAA	
O=C(O)[C@]1(O)CCSC1	40734274	CXLWIYNXEYYARW-YFKPBYRVSA-N	148.183	-0.061	0	50	ABAA	in-vitro
O=c1[nH]cnc2c1CCNCC2	51971747	IQNFPZIIHKFPMG-UHFFFAOYSA-N	165.196	-0.542	0	50	ABAA	
N[C@@H]1[C@H]2CCOC[C@@H]21	110748932	MYEVPQZYCDHYFJ-HCWXCVPCSA-N	113.160	-0.020	0	50	ABAA	
COC[C@H](ON)C(=O)OC	536949465	STXMJFDTONIFCS-BYPYZUCNSA-N	149.146	-0.935	0	50	ABAA	
CCC[C@@H](N)C1(O)CNC1	958527975	KBJKWQIRFGJHJU-ZCFIWIBFSA-N	144.218	-0.552	0	50	ABAA	
Cn1nncc1C(=O)CF	1535642524	LIEYKGBGNNDSAS-UHFFFAOYSA-N	143.121	-0.033	0	50	ABAA	
Cc1cc(C)[n+](C)c(=O)n1C	391780	LCSVZINEBUAYAQ-UHFFFAOYSA-N	153.205	-0.173	0	50	ABAA	
O=C(O)c1cc(C(=O)O)ncn1	4798976	XIEOKRXVAACBHI-UHFFFAOYSA-N	168.108	-0.127	0	50	ABAA	
CCn1ncc(N)n1	19088830	VFHNHXVFSOEFFS-UHFFFAOYSA-N	112.136	-0.120	0	50	ABAA	in-vitro
CN1CC[C@H](CO)CC1=O	72193734	QCFBLWLBSQDHDE-LURJTMIESA-N	143.186	-0.153	0	50	ABAA	in-vitro
NC12CC(N)(C1)C2	85345028	QXAJEURIVBSWIL-UHFFFAOYSA-N	98.149	-0.421	0	50	ABAA	in-vitro
CCCn1ncc(C(N)=O)c1N	116323208	UQMKXPWRAWGIDQ-UHFFFAOYSA-N	168.200	-0.026	0	50	ABAA	
CS(=O)(=O)c1ccc[nH]c1=O	144438529	IXDLBVQJQLSNCF-UHFFFAOYSA-N	173.193	-0.222	0	50	ABAA	
NCc1coc(S(N)(=O)=O)c1	575525087	DLYBJLOWKJVXPO-UHFFFAOYSA-N	176.197	-0.614	0	50	ABAA	
O=C(O)[C@@]12C[C@@H](O)[C@@H]1C2	1772770847	QNKKPMSKYVHIFK-RPDRRWSUSA-N	128.127	-0.158	0	50	ABAA	
Nc1nnccc1C(=O)O	4202687	KCOOFYQDXAMIBZ-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
CCNS(=O)(=O)O	4722958	SIVVHUQWDOGLJN-UHFFFAOYSA-N	125.149	-0.601	0	50	ABAA	in-vitro
CC(C)NC(=O)[C@H](C)N	11957308	QIVCLSJTIRCGKW-YFKPBYRVSA-N	130.191	-0.142	0	50	ABAA	in-vitro
C[C@H]1CNC[C@H]1O	76570049	PTYCBNUHKXMSSA-CRCLSJGQSA-N	101.149	-0.413	0	50	ABAA	in-vitro
[BH3-]N1CCCC1	170162589	CZHNIALBIVVOMI-UHFFFAOYSA-N	83.951	-0.637	0	50	ABAA	
OC[C@@H]1CNCCOC1	219154210	QMCRVSLUQWMWKS-LURJTMIESA-N	131.175	-0.785	0	50	ABAA	
Cn1nccc1CCN	69022025	UGBXFYZRZQPHFK-UHFFFAOYSA-N	125.175	-0.079	0	50	ABAA	in-vitro
Cn1nc(C2CCNCC2)nc1N	128327005	KDBXMQRZLFKUDU-UHFFFAOYSA-N	181.243	-0.136	0	50	ABAA	
COC(=O)[C@@H]1C=NC(=O)NC1	219479849	NSUUNMOLLVYBAF-SCSAIBSYSA-N	156.141	-0.430	0	50	ABAA	
CC(C)N(CCCN)[N+](=O)NO	225370533	FKWJUODVBHJXJH-UHFFFAOYSA-N	177.228	-0.367	0	50	ABAA	
Cc1nc(C2CN(C(N)=O)C2)no1	1875344618	NEARALFNBQJYFU-UHFFFAOYSA-N	182.183	-0.144	0	50	ABAA	
NCc1ccc[n+]([O-])c1	1688670	OBULFLYPLSCKRW-UHFFFAOYSA-N	124.143	-0.221	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)[C@@H]1CC(Cl)=NO1	3871383	QAWIHIJWNYOLBE-ZAFYKAAXSA-N	178.575	-0.261	0	50	ABAA	in-vitro
O=C1OCCC[C@@H]1O	5134415	FHSAZOGISLHXPK-BYPYZUCNSA-N	116.116	-0.316	0	50	ABAA	
Cn1ccnn1	6072431	JWAWEQBUZOGIBZ-UHFFFAOYSA-N	83.094	-0.185	0	50	ABAA	
CCS(=O)(=O)CCN	20190324	JMCWLZFPCMLCBV-UHFFFAOYSA-N	137.204	-0.620	0	50	ABAA	in-vitro
NCCCN1C(=O)C=CC1=O	22048880	FTJIGEWXCQPKBV-UHFFFAOYSA-N	154.169	-0.740	0	50	ABAA	in-vitro
CC(C)(CN)NCCO	39942773	KMHJOYUPTXROKZ-UHFFFAOYSA-N	132.207	-0.694	0	50	ABAA	
OC[C@@H]1[C@H]2CC[C@@H](O2)[C@H]1CO	104311351	PTJQDBOAZMCIMB-RULNZFCNSA-N	158.197	-0.235	0	50	ABAA	
CN1CC[C@@H](N)[C@@H](F)C1	141879553	FIWBAIBSPICWNU-NTSWFWBYSA-N	132.182	-0.013	0	50	ABAA	
N#CN1CCC[C@@H](C(N)=O)C1	168156381	GZKORYYCVLHOFP-ZCFIWIBFSA-N	153.185	-0.335	0	50	ABAA	
COC(=O)[C@@H]1[C@H](N)[C@H]2C=C[C@H]1O2	216499862	HVHZATIMCONNMH-MVIOUDGNSA-N	169.180	-0.560	0	50	ABAA	
C=CC(=O)N1CC(n2cncn2)C1	707479859	XXTDDRFPKADUHR-UHFFFAOYSA-N	178.195	-0.153	0	50	ABAA	
CN(C(=O)C1CC1)c1nn[nH]n1	1338076319	NYOXPARFTGZUPO-UHFFFAOYSA-N	167.172	-0.428	0	50	ABAA	
Cc1cc(C(N)=O)n(C)n1	166797	RKOPPJWNONMZGZ-UHFFFAOYSA-N	139.158	-0.173	0	50	ABAA	in-vitro
N[C@@H](C[C@H](F)C(=O)O)C(=O)O	2169442	JPSHPWJJSVEEAX-HRFVKAFMSA-N	165.120	-0.789	0	50	ABAA	in-vitro
CC(=O)N1CCCNCC1	4521106	TWJPZMYNUBAUGA-UHFFFAOYSA-N	142.202	-0.172	0	50	ABAA	in-vitro
CN1CCN(CCO)CC1	19365416	QHTUMQYGZQYEOZ-UHFFFAOYSA-N	144.218	-0.774	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CN(C)CCN1C	95496157	RRXUQLWWJFBPKT-QMMMGPOBSA-N	186.255	-0.205	0	50	ABAA	in-vitro
CC(=O)OCC[C@@H](O)OC(C)=O	142318749	JBHMHBUDLRCDEM-ZETCQYMHSA-N	176.168	-0.179	0	50	ABAA	
NCc1noc([C@H]2CCC(=O)N2)n1	169676252	YWYIFZQJRLTEKN-SCSAIBSYSA-N	182.183	-0.521	0	50	ABAA	
COC(=O)[C@@H]1CNC(=O)C[C@@H]1C	215498954	QVQLRSVTIYNAOA-NTSWFWBYSA-N	171.196	-0.068	0	50	ABAA	
NC1C[C@@H]2CS(=O)(=O)C[C@H]2C1	1775956026	IHUOMIZPHVIXCO-PHDIDXHHSA-N	175.253	-0.232	0	50	ABAA	
O=C(O)c1cn[nH]n1	4876871	GTODOEDLCNTSLG-UHFFFAOYSA-N	113.076	-0.497	0	50	ABAA	
CN1CCN(CC(C)(C)N)CC1	19685456	GBADJQGJTQQHGC-UHFFFAOYSA-N	171.288	-0.029	0	50	ABAA	in-vitro
Cn1cnnc1CN	19809501	GPTOVFBEQFGLMP-UHFFFAOYSA-N	112.136	-0.726	0	50	ABAA	in-vitro
C1CN2CCOC2O1	25623688	LTMRLZSHHUFQDP-UHFFFAOYSA-N	115.132	-0.368	0	50	ABAA	
COC(=O)/C=C\C(=O)OC	100017404	LDCRTTXIJACKKU-ARJAWSKDSA-N	144.126	-0.111	0	50	ABAA	endogenous,fda
COCCO[C@H]1COC[C@@H]1N	725255293	KDZMMKXRTGHOCT-BQBZGAKWSA-N	161.201	-0.625	0	50	ABAA	
COC(=O)C1(N)CC(C(=O)O)C1	1535646156	HEBNSIXWKSLEDF-UHFFFAOYSA-N	173.168	-0.649	0	50	ABAA	
CN(C)S(=O)(=O)n1cccn1	31777247	RFYSRCRZAGKOIY-UHFFFAOYSA-N	175.213	-0.462	0	50	ABAA	in-vitro
C[C@@H]1NC[C@@H]1C(=O)O	139104653	FOHVBSWLQDUYRK-IMJSIDKUSA-N	115.132	-0.321	0	50	ABAA	in-vitro
O[C@H]1CCC[C@@H](O)[C@@H]1O	247854613	IZSANPWSFUSNMY-FMCRUOTFSA-N	132.159	-0.747	0	50	ABAA	in-vitro
O=C(O)[C@H]1C[C@H](O)C[C@H](O)C1	257355028	JOIXGDNGAXHWPO-STNDOWJSSA-N	160.169	-0.407	0	50	ABAA	
CC[C@@]1(CO)CNC(=O)C1	258599860	UWYSRTKLIROTEM-ZETCQYMHSA-N	143.186	-0.105	0	50	ABAA	
CN[C@@H](C)C(=O)OC	59167816	PQIUHUKRJAOTLS-BYPYZUCNSA-N	117.148	-0.233	0	50	ABAA	in-vitro
CC1=C(C(=O)O)Cn2nnnc2N1C	170619010	RPJDMORUYWPZKZ-UHFFFAOYSA-N	195.182	-0.519	0	50	ABAA	in-vitro
CC(C)OC[C@@H](N)[C@]1(O)CCOC1	958528297	LXUZBAUMAUPFAB-BDAKNGLRSA-N	189.255	-0.110	0	50	ABAA	
COC(=O)C1CC(N)(C(=O)OC)C1	1536219780	BDJKPCVEEUVKSA-UHFFFAOYSA-N	187.195	-0.560	0	50	ABAA	
NC(=O)CNC(=O)c1ccccc1	39846	AZKKVZSITQZVLP-UHFFFAOYSA-N	178.191	-0.098	0	50	ABAA	
CC1(C)O[C@@H](CO)[C@H](CO)O1	281673	INVRLGIKFANLFP-WDSKDSINSA-N	162.185	-0.509	0	50	ABAA	in-vitro
O=C(O)c1cc(O)nc(O)n1	1408068	PXQPEWDEAKTCGB-UHFFFAOYSA-N	156.097	-0.414	0	50	ABAA	endogenous,world
N[C@@H](C(=O)O)c1cc(=O)[nH]o1	2036059	IRJCBFDCFXCWGO-SCSAIBSYSA-N	158.113	-0.948	0	50	ABAA	biogenic,in-vitro
C[C@H](O)CN(C[C@H](C)O)N=O	4820539	MNIGYIKCFSPQRJ-WDSKDSINSA-N	162.189	-0.269	0	50	ABAA	in-vitro
O=C1CCN[C@H]2COCCN12	952876814	XGUOQSNPHXUUFF-ZCFIWIBFSA-N	156.185	-0.835	0	50	ABAA	
C[C@](O)(CCO)CC(=O)O	901256	KJTLQQUUPVSXIM-LURJTMIESA-N	148.158	-0.406	0	50	ABAA	endogenous,in-man
CCOC(=O)CNC(C)=O	1995112	AMBDTBHJFINMSE-UHFFFAOYSA-N	145.158	-0.314	0	50	ABAA	in-vitro
Nc1cccc(=O)[nH]1	14982071	DMIHQARPYPNHJD-UHFFFAOYSA-N	110.116	-0.043	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CCCOC1	34924709	KHDGSULFSVLOPM-RXMQYKEDSA-N	129.159	-0.102	0	50	ABAA	in-vitro
Cn1nc(C(=O)O)c(O)c1C(=O)O	170610374	GKFAQEIITJIACL-UHFFFAOYSA-N	186.123	-0.478	0	50	ABAA	in-vitro
CN1CCN([C@H]2CCCNC2=O)CC1	407947203	NGUXRWRYTQFPCS-VIFPVBQESA-N	197.282	-0.488	0	50	ABAA	
N[C@H]1C[C@@H](O)C12CCOCC2	675050827	QAPDFUQUMJKSOX-NKWVEPMBSA-N	157.213	-0.125	0	50	ABAA	
CC[C@@H](N)[C@@]1(O)CCS(=O)(=O)C1	958527687	DMKMSVACZOFQQE-RNFRBKRXSA-N	193.268	-0.727	0	50	ABAA	
COC[C@@H](N)C1(O)CCOCC1	958528377	QKKIQNJAYZXSDK-SSDOTTSWSA-N	175.228	-0.498	0	50	ABAA	
COC(=O)[C@]1(N)C[C@@H](OC)C1	1535639430	BPPGGKXAUDLITJ-IAQIWYKVSA-N	159.185	-0.334	0	50	ABAA	
COC(=O)[C@@H]1NCCN[C@@H]1C	1857782940	DWBCTUIQKRTOKB-PHDIDXHHSA-N	158.201	-0.891	0	50	ABAA	
Cc1c(C)c(=N)[nH][nH]c1=N	1857783597	AYDXHWVNRWTILS-UHFFFAOYSA-N	138.174	-0.081	0	50	ABAA	
C[C@@H]1C(=O)OC[C@H]1C(=O)O	407944	WXUISPWOIMGQAO-IUYQGCFVSA-N	144.126	-0.120	0	50	ABAA	in-vitro
NC(N)=O	8214514	XSQUKJJJFZCRTK-UHFFFAOYSA-N	60.056	-0.976	0	50	ABAA	endogenous,fda
CON(C)C=O	21304109	WHWRXFLOPJUZDK-UHFFFAOYSA-N	89.094	-0.364	0	50	ABAA	in-vitro
C1CNC2(CC2)CN1	34536993	RLPYXXBIHMUZRE-UHFFFAOYSA-N	112.176	-0.288	0	50	ABAA	
NC1(P(=O)(O)O)CCOCC1	238609528	YQSHPDNPROZLGQ-UHFFFAOYSA-N	181.128	-0.371	0	50	ABAA	
COC(=O)[C@@H](C)CN	35757368	BXGDNKQFNQZCLG-BYPYZUCNSA-N	117.148	-0.246	0	50	ABAA	biogenic,in-vitro
CN1CCN(CC(=O)O)C1=O	52885486	KKNMJKWRSCHLGL-UHFFFAOYSA-N	158.157	-0.562	0	50	ABAA	in-vitro
OC1[C@H]2CC[C@H]1CNC2	100476036	XPZYBFOYRKOKPL-WDSKDSINSA-N	127.187	-0.023	0	50	ABAA	in-vitro
O=C(O)C1(O)C[C@@H]2CC(O)C[C@H]2C1	225012936	HSUHFLPAJLBJNT-QBGPTVCTSA-N	186.207	-0.017	0	50	ABAA	
Cn1nc(CN)cc1C(=O)O	238540455	CBWXTLXGKJUWRX-UHFFFAOYSA-N	155.157	-0.423	0	50	ABAA	
O=C(O)[C@@]12CCOC[C@@H]1CNC2	307183983	QESITGGBKKRCDP-POYBYMJQSA-N	171.196	-0.303	0	50	ABAA	
NC[C@H]1C[C@H](CC(=O)O)CO1	1772716913	GVPBPGUPXLOORE-PHDIDXHHSA-N	159.185	-0.175	0	50	ABAA	
O=C1C[C@@H]2CS(=O)(=O)C[C@H]2CN1	1775955911	VKWJYGKXLQEJSF-PHDIDXHHSA-N	189.236	-0.833	0	50	ABAA	
CC(=O)N1CCC[C@H]1C(N)=O	399355	CXURPNUIYCJENH-LURJTMIESA-N	156.185	-0.517	0	50	ABAA	in-vitro
CC(=O)N1CCC[C@@H]1C(N)=O	399356	CXURPNUIYCJENH-ZCFIWIBFSA-N	156.185	-0.517	0	50	ABAA	in-vitro
CNCCC1OCCO1	2556837	ZUUQKDDUUOFCNP-UHFFFAOYSA-N	131.175	-0.031	0	50	ABAA	in-vitro
C[C@H]1CNCC[C@H]1O	4992622	OAQDXXYGSGJMGR-NTSWFWBYSA-N	115.176	-0.023	0	50	ABAA	in-vitro
CC1(CN)COC1	13479950	MCPRXSXYXHMCKF-UHFFFAOYSA-N	101.149	-0.018	0	50	ABAA	in-vitro
OCCC[C@@H](O)[C@H](O)CCCO	71774177	WVLKYFBXUJPYBN-HTQZYQBOSA-N	178.228	-0.747	0	50	ABAA	
CS(=O)(=O)N1C[C@@H]2O[C@H]2C1	100644733	RCADBPVEUXADKB-WHFBIAKZSA-N	163.198	-0.971	0	50	ABAA	in-vitro
O[C@H]1[C@@H]2OC[C@@H](O2)[C@H]2C[C@H]21	252444024	SNRXIASLFSQJDB-CQOGJGKDSA-N	142.154	-0.262	0	50	ABAA	
CC[C@H]1CN([C@H](C)C(N)=O)CCO1	252455783	YCKFZAGWFMGPKC-SFYZADRCSA-N	186.255	-0.029	0	50	ABAA	
O=C(O)CCNCCC(=O)O	1673591	TXPKUUXHNFRBPS-UHFFFAOYSA-N	161.157	-0.475	0	50	ABAA	in-vitro
CCNCC(N)=O	3075375	SNFFHBJWQFQMBC-UHFFFAOYSA-N	102.137	-0.919	0	50	ABAA	in-vitro
CC[C@H](NO)C(=O)O	3132104	HECDBQWSOGTQMT-VKHMYHEASA-N	119.120	-0.172	0	50	ABAA	
CC1(C)COCC(=O)N1	11691811	UMKITYNQJPXUST-UHFFFAOYSA-N	129.159	-0.089	0	50	ABAA	in-vitro
OCCc1ncnc2nc[nH]c12	44138820	RJKTVTLFAQBPOJ-UHFFFAOYSA-N	164.168	-0.112	0	50	ABAA	in-vitro
COC(=O)CC(=O)OC	388229	BEPAFCGSDWSTEL-UHFFFAOYSA-N	132.115	-0.278	0	50	ABAA	in-vitro
COC(=O)[C@H](C)CO	395641	ATCCIZURPPEVIZ-SCSAIBSYSA-N	118.132	-0.212	0	50	ABAA	biogenic,in-vitro
Nc1nc2cncnc2[nH]1	2382956	IKZRFGGARFKJOA-UHFFFAOYSA-N	135.130	-0.065	0	50	ABAA	in-vitro
NNc1ccccc1S(N)(=O)=O	2506731	CTEZEDIMFASQNI-UHFFFAOYSA-N	187.224	-0.380	0	50	ABAA	in-vivo
CNCc1nnc2n1CCC2	12505130	QAENERBZQAQNBE-UHFFFAOYSA-N	152.201	-0.056	0	50	ABAA	
CNC[C@H](O)COC	19864835	FQPOLOTYYAEFEQ-YFKPBYRVSA-N	119.164	-0.787	0	50	ABAA	in-vitro
NC(=O)c1ccc(N)nn1	38886540	PUXBHAXHLAOGOT-UHFFFAOYSA-N	138.130	-0.842	0	50	ABAA	in-vitro
CC(=O)N1CC[C@H](O)C1	42684310	ODHQVFPGHQBQSY-LURJTMIESA-N	129.159	-0.401	0	50	ABAA	in-vitro
O=C(O)Cn1cccc(C(=O)O)c1=O	238629403	SZMOLGWQLGATQZ-UHFFFAOYSA-N	197.146	-0.369	0	50	ABAA	in-vitro
CNCC1[C@H]2OCCO[C@H]12	601012344	AVZXJKIDBNKMGN-RNFRBKRXSA-N	143.186	-0.380	0	50	ABAA	
O=CN1CCNCC1	155418	MSSDTZLYNMFTKN-UHFFFAOYSA-N	114.148	-0.952	0	50	ABAA	in-vitro
CCN1CCC(=O)NC1=O	402094	LWBIXHAADUKEAM-UHFFFAOYSA-N	142.158	-0.052	0	50	ABAA	
NC(=S)NC(N)=S	4018161	JIRRNZWTWJGJCT-UHFFFAOYSA-N	135.217	-0.937	0	50	ABAA	
CO[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1	12953481	UIWJWFKPPXKEJV-BWBBJGPYSA-N	161.201	-0.544	0	50	ABAA	
OC[C@@H]1CCC[C@H]2CNCCN12	39113804	ITBZIIRMASQCRM-IUCAKERBSA-N	170.256	-0.195	0	50	ABAA	
CN1CC(CCO)C1	83428619	XUCLCYHNWRAQJA-UHFFFAOYSA-N	115.176	-0.070	0	50	ABAA	in-vitro
Cc1nn2c(nc1=O)SC[C@]2(C)O	496246	VXPNGSWKQDHVLP-ZETCQYMHSA-N	199.235	-0.283	0	50	ABAA	
Nc1c(C(=O)O)cnn1CCO	1559230	MNYCPVYUUASZQS-UHFFFAOYSA-N	171.156	-0.844	0	50	ABAA	in-vitro
CC[C@H](C)NC(=O)C(=O)O	19092241	VARKFMHUVKZOHE-BYPYZUCNSA-N	145.158	-0.014	0	50	ABAA	in-vitro
CC(C)NC(=O)[C@@H](C)N1CCNCC1	19976863	VMGKQRQGNUCHLD-SECBINFHSA-N	199.298	-0.195	0	50	ABAA	in-vitro
NC1(C(=O)O)CC2(CNC2)C1	32629365	LGJDOGZDBCEDBZ-UHFFFAOYSA-N	156.185	-0.848	0	50	ABAA	in-vitro
c1cn(CCN2CCNCC2)cn1	91684267	WTDMCLGFEXQYOU-UHFFFAOYSA-N	180.255	-0.212	0	50	ABAA	
O=C1NC(=O)N2CSC[C@H]12	100164152	VSHNGALPNIMBCM-GSVOUGTGSA-N	158.182	-0.389	0	50	ABAA	in-vitro
Cn1nccc1C(N)=O	2565643	MFMKTVNIVSWSTK-UHFFFAOYSA-N	125.131	-0.481	0	50	ABAA	in-vitro
Nc1ncc(O)c(N)n1	13829353	YQGHJCYLMLPCCB-UHFFFAOYSA-N	126.119	-0.653	0	50	ABAA	
O=C(O)[C@@H]1CNCCCO1	42684281	FDLNENLTODPZIY-YFKPBYRVSA-N	145.158	-0.551	0	50	ABAA	
COC(=O)[C@H](N)C1COC1	45028294	PEBXHAVHVOZWTQ-RXMQYKEDSA-N	145.158	-0.867	0	50	ABAA	in-vitro
CC1(C)CNC(=O)CO1	144944416	KPXBHBMOLSFNMG-UHFFFAOYSA-N	129.159	-0.089	0	50	ABAA	
C#CC[C@@H]1OC(=O)[C@@H](C)OC1=O	167309032	RUCSPYCHQRRDIK-RITPCOANSA-N	168.148	-0.133	0	50	ABAA	
COC[C@](C)(CN)C(=O)O	234764663	CPUPBZKMGBEVRO-LURJTMIESA-N	147.174	-0.318	0	50	ABAA	
O=C(Nc1c[nH]nn1)[C@@H]1CCOC1	307284755	NNJSXKNDFBAQDD-RXMQYKEDSA-N	182.183	-0.220	0	50	ABAA	
Cn1cc(S(C)(=O)=O)c(=N)[nH]1	1857783680	PWBKGTJSPIMNMX-UHFFFAOYSA-N	175.213	-0.764	0	50	ABAA	
O=C1CNC[C@@H]2CNCCCCN12	2325712161	ZHTICHIJULJQQN-QMMMGPOBSA-N	183.255	-0.830	0	50	ABAA	
N=C(N)NCCCC[C@H](N)C(=O)O	1529320	QUOGESRFPZDMMT-YFKPBYRVSA-N	188.231	-0.948	0	50	ABAA	endogenous,in-man
C[C@@H]1COCC(=O)N1	19092792	WWPWUBHXXRVWJK-SCSAIBSYSA-N	115.132	-0.479	0	50	ABAA	in-vitro
OCC1CNC1	20446277	GNVWVYIAQBJHGV-UHFFFAOYSA-N	87.122	-0.802	0	50	ABAA	in-vitro
COC(=O)c1nnc(S)n1C	39331477	CFDIVJPYNDPUMS-UHFFFAOYSA-N	173.197	-0.110	0	50	ABAA	
CO[N+](=O)[O-]	81915135	LRMHVVPPGGOAJQ-UHFFFAOYSA-N	77.039	-0.176	0	50	ABAA	
C[C@H]1C[C@@H]1S(N)(=O)=O	169093076	RCCUZNHLNABPKP-IMJSIDKUSA-N	135.188	-0.317	0	50	ABAA	
Nc1nc(O)cc([C@@H]2CCNC2)n1	307381425	ZJLFBFMXCHQCLT-RXMQYKEDSA-N	180.211	-0.159	0	50	ABAA	
O[C@@H]1[C@H](O)CNC12CCC2	1775956451	CLQXGIFMFKPAGZ-PHDIDXHHSA-N	143.186	-0.766	0	50	ABAA	
NNc1ccc(S(N)(=O)=O)cc1	152965	NBJSNAGTUCWQRO-UHFFFAOYSA-N	187.224	-0.380	0	50	ABAA	in-vivo
C[C@H](F)[C@H](N)C(=O)O	1556411	HJVQOHDATXHIJL-HRFVKAFMSA-N	121.111	-0.244	0	50	ABAA	in-vitro
O=C1C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2O1	2564799	VYTZWRCSPHQSFX-BDVNFPICSA-N	172.180	-0.709	0	50	ABAA	in-vitro
O=C(O)/C=C(/CC(=O)O)C(=O)O	3860972	GTZCVFVGUGFEME-IWQZZHSRSA-N	174.108	-0.443	0	50	ABAA	endogenous,in-man
Nc1ncc2cn[nH]c2n1	13362452	SMXRCJBCWRHDJE-UHFFFAOYSA-N	135.130	-0.065	0	50	ABAA	in-vitro
O=c1[nH]c(O)nnc1Br	18106308	VNTFEWXYAOATFA-UHFFFAOYSA-N	191.972	-0.367	0	50	ABAA	in-vitro
O=C1CCC[C@H]2CN1S(=O)(=O)C2	34500676	QURYRTCBYKGUMS-LURJTMIESA-N	189.236	-0.042	0	50	ABAA	
COC(=O)c1cc(N)c[nH]c1=O	95494819	KUHWGRZKQWAPKK-UHFFFAOYSA-N	168.152	-0.256	0	50	ABAA	
O=C1CCC[C@H]2CNC[C@H]2N1	238593212	ZHCJQQDBJATHJJ-NKWVEPMBSA-N	154.213	-0.126	0	50	ABAA	
N[C@H]1COCC1(F)F	257816550	BWAAJNMTVCAXNL-VKHMYHEASA-N	123.102	-0.021	0	50	ABAA	
CCN1CCOC[C@H]1CC(=O)NC	1875300871	UEZNWVGYEXICCV-MRVPVSSYSA-N	186.255	-0.157	0	50	ABAA	
O=C1NCCN1	1666720	YAMHXTCMCPHKLN-UHFFFAOYSA-N	86.094	-0.701	0	50	ABAA	in-vitro
CC(C)[C@@H](O)[C@H](N)C(=O)O	1715387	ZAYJDMWJYCTABM-CRCLSJGQSA-N	147.174	-0.585	0	50	ABAA	in-vitro
Nc1ncnc2[nH]c(NCCO)nc12	2029057	CRWIVQWPUFWSCJ-UHFFFAOYSA-N	194.198	-0.661	0	50	ABAA	biogenic
NC(=O)CN1CCC[C@H](C(=O)O)C1	13483679	PQYDPAMZRKIGBY-LURJTMIESA-N	186.211	-0.732	0	50	ABAA	in-vitro
O=C(N1CCNCC1)C(F)(F)F	31829383	VCMQRVDQQAMQTJ-UHFFFAOYSA-N	182.145	-0.020	0	50	ABAA	in-vitro
O=C1CC[C@H](CO)CN1	34548650	ASQVPLMNHXQYMU-YFKPBYRVSA-N	129.159	-0.495	0	50	ABAA	in-vitro
O=S(=O)(O)OC[C@H]1CCCN1	71774240	PWHZTJUUMBNPFC-RXMQYKEDSA-N	181.213	-0.442	0	50	ABAA	
O[C@@]1(CF)CCNC1	95644182	IKIHPSTVOCWZRB-RXMQYKEDSA-N	119.139	-0.320	0	50	ABAA	in-vitro
N[C@@H](Cc1cnsn1)C(=O)O	238615856	ZMPDFMGFOFLPIX-BYPYZUCNSA-N	173.197	-0.508	0	50	ABAA	
COCCO[C@H]1COC[C@H]1N	725255301	KDZMMKXRTGHOCT-RQJHMYQMSA-N	161.201	-0.625	0	50	ABAA	
O=C1CCN(c2cn[nH]c2)C(=O)N1	1772718053	IMCRUYKFWKFYJO-UHFFFAOYSA-N	180.167	-0.144	0	50	ABAA	
CN1C(=O)N(C)C2C1N(C)C(=O)N2C	134163	XIUUSFJTJXFNGH-UHFFFAOYSA-N	198.226	-0.367	0	50	ABAA	in-man
COC(=O)C(C)(C)O	395639	XYVQFUJDGOBPQI-UHFFFAOYSA-N	118.132	-0.070	0	50	ABAA	
O=C1COC(=O)CO1	4284649	RKDVKSZUMVYZHH-UHFFFAOYSA-N	116.072	-0.914	0	50	ABAA	in-man
NNCC(F)F	20475278	YSIWOENJQAUPPK-UHFFFAOYSA-N	96.080	-0.285	0	50	ABAA	in-vitro
OCc1[nH]nc2c1CNCC2	24731307	NIUGRDGIDVRQML-UHFFFAOYSA-N	153.185	-0.452	0	50	ABAA	
CC(C)S(=O)(=O)CCN	26509262	FPMDQMBQVDRLPN-UHFFFAOYSA-N	151.231	-0.232	0	50	ABAA	in-vitro
Nc1ncc(CO)cn1	26894820	NUGGQZDIPXLGQW-UHFFFAOYSA-N	125.131	-0.449	0	50	ABAA	in-vitro
O=C1CCC[C@@H]2CNC[C@@H]2N1	238590349	ZHCJQQDBJATHJJ-RQJHMYQMSA-N	154.213	-0.126	0	50	ABAA	
CC[C@]1(CO)CNC(=O)C1	258599858	UWYSRTKLIROTEM-SSDOTTSWSA-N	143.186	-0.105	0	50	ABAA	
C=CC(=O)N1CC(NC(=O)C2CC2)C1	863970428	JOOKSGLBFUIPIN-UHFFFAOYSA-N	194.234	-0.091	0	50	ABAA	
CC[C@H](N)P(=O)(O)O	2146774	DELJNDWGTWHHFA-GSVOUGTGSA-N	139.091	-0.141	0	50	ABAA	in-vitro
CC12CN3CCN(CC(C3)C1=O)C2	19339883	ATWBKLXZBQLUHM-UHFFFAOYSA-N	180.251	-0.177	0	50	ABAA	
N[C@@H]1CC=CC[C@H]1N	19367324	ZDENNVQHCXLZDN-PHDIDXHHSA-N	112.176	-0.009	0	50	ABAA	
NCC1(C(N)=O)CCOCC1	32627112	XXPGVMATNNHWMS-UHFFFAOYSA-N	158.201	-0.773	0	50	ABAA	
CN[C@@H]1COC(=O)C1	38339203	XWYSLGXNXZYUGI-BYPYZUCNSA-N	115.132	-0.479	0	50	ABAA	
CN[C@H](C)CC(N)=O	41166815	ZCCUVFCTQSVYRF-SCSAIBSYSA-N	116.164	-0.530	0	50	ABAA	in-vitro
Cc1nn(N)c(=N)s1	100129926	PJXYJFKYNSIYED-UHFFFAOYSA-N	130.176	-0.554	0	50	ABAA	
OCC[C@H]1OB(O)c2ccccc21	203700368	WSCRIAYFMQNTKR-SECBINFHSA-N	177.996	-0.172	0	50	ABAA	
C=CC(=O)N1CCN2CCOC[C@H]2C1	863970582	MUAUYOBDSYJMHL-SECBINFHSA-N	196.250	-0.285	0	50	ABAA	
N[C@]12CCC[C@H]1CS(=O)(=O)C2	1857782177	UFBOUFAWKIWYGP-BQBZGAKWSA-N	175.253	-0.088	0	50	ABAA	
O=C(O)[C@@H]1NC[C@H]2C[C@H]21	2547884	JBDOTWVUXVXVDR-UOWFLXDJSA-N	127.143	-0.321	0	50	ABAA	in-vitro
CN1CC[C@H](N)C1=O	19091037	VZDMTWJWRRUJED-BYPYZUCNSA-N	114.148	-0.824	0	50	ABAA	in-vitro
COC(=O)c1cnc(N)nc1N	58827071	IPFOAMKVSOWSEM-UHFFFAOYSA-N	168.156	-0.572	0	50	ABAA	
OC[C@H](O)C1CCNCC1	78214854	GXNVEFQURYLLCM-ZETCQYMHSA-N	145.202	-0.661	0	50	ABAA	in-vitro
CC12CNCC1CNC2	140144146	RQDZEOLAQRKSAI-UHFFFAOYSA-N	126.203	-0.185	0	50	ABAA	
CCN1C(=O)N[C@@H]2[C@H]1NC(=O)N2CC	76269	WMMCHYYFMLGMIA-WDSKDSINSA-N	198.226	-0.271	0	50	ABAA	biogenic
CC(=O)N(C)CCC(=O)O	153959	CUAUMKXJKVIJHG-UHFFFAOYSA-N	145.158	-0.061	0	50	ABAA	in-vitro
Cc1cc(C(N)=O)[nH]n1	10342264	WRKWQCNJAZPEKK-UHFFFAOYSA-N	125.131	-0.183	0	50	ABAA	
CCOC(=O)[C@H]1CN(C)CCN1	39246627	NJUYOQHZQCEQHF-SSDOTTSWSA-N	172.228	-0.547	0	50	ABAA	in-vitro
C[C@@H](N)c1ncn[nH]1	42041021	IMLWJUNNDJGOPB-GSVOUGTGSA-N	112.136	-0.176	0	50	ABAA	in-vitro
CN1CC[C@@H]2CNC[C@H]21	82411347	PFZIWBWEHFZIMT-RNFRBKRXSA-N	126.203	-0.090	0	50	ABAA	in-vitro
COC[C@@H]1C[C@H](O)CN1	118785173	XUEHQBMFCHRSRL-WDSKDSINSA-N	131.175	-0.644	0	50	ABAA	
N[C@@H]1CCC(=O)N[C@H]1[C@@H]1CCCO1	225404031	VBMUGBRTZPTDDH-BKPPORCPSA-N	184.239	-0.229	0	50	ABAA	in-vitro
CNC(=O)[C@@H]1C[C@@H](N)CN1C(C)C	299773773	DSLBNJRJXBWRIK-SFYZADRCSA-N	185.271	-0.458	0	50	ABAA	
CCN1C(=O)NC2NC(=O)N(CC)C21	289613	RNUMZCRALZZCGI-UHFFFAOYSA-N	198.226	-0.271	0	50	ABAA	
CC(C)[C@@H](C(=O)O)[C@H](O)C(=O)O	902050	RNQHMTFBUSSBJQ-UHNVWZDZSA-N	176.168	-0.211	0	50	ABAA	in-vivo
NC(=O)CC1CCNCC1	19090957	NWVSHHSCDXUYRS-UHFFFAOYSA-N	142.202	-0.139	0	50	ABAA	in-vitro
CO[C@@H]1CNC[C@H]1F	95743340	DSXGOKWLUVYZCU-RFZPGFLSSA-N	119.139	-0.057	0	50	ABAA	
CC(=O)[C@H]1COC(=O)C1=O	101369928	NILJTCCLWYQQST-SCSAIBSYSA-N	142.110	-0.683	0	50	ABAA	
Cc1nc(CO)c(CO)[nH]1	137552331	CIZIDJCTTRZYBO-UHFFFAOYSA-N	142.158	-0.297	0	50	ABAA	
O=C1CC(C(=O)O)(C(=O)O)C1	145407450	QTZIWJVUUXVIKM-UHFFFAOYSA-N	158.109	-0.495	0	50	ABAA	
C[C@H]1C[C@H](CN)CC(=O)N1	258570137	ROEYHJMEZOXRDA-WDSKDSINSA-N	142.202	-0.140	0	50	ABAA	
CNC(=O)c1cnc(NC)nc1	306174660	HIGJRGREJNRFKA-UHFFFAOYSA-N	166.184	-0.122	0	50	ABAA	
NCCOC1CCS(=O)(=O)CC1	685949547	TXSDTGMHYPTRSH-UHFFFAOYSA-N	193.268	-0.461	0	50	ABAA	
Cc1nc(N)cc(N)n1	331868	LMKVISRKRWWZIS-UHFFFAOYSA-N	124.147	-0.051	0	50	ABAA	
CN(C)CCCO	1690996	PYSGFFTXMUWEOT-UHFFFAOYSA-N	103.165	-0.070	0	50	ABAA	in-vitro
O=C1COCC(=O)C1	4622256	SMIQVIXGQSMHKF-UHFFFAOYSA-N	114.100	-0.455	0	50	ABAA	
Cc1ccc2c(=O)[nH]c(=O)n(C)c2n1	12902078	GSIWTQGPYXICDN-UHFFFAOYSA-N	191.190	-0.070	0	50	ABAA	biogenic
N[C@@H]1CCCNC1	19361605	PEUGKEHLRUVPAN-RXMQYKEDSA-N	100.165	-0.303	0	50	ABAA	in-vitro
CN(C)C[C@@H]1CCNC[C@H]1O	59270597	GSDGCNHOPVFXKT-JGVFFNPUSA-N	158.245	-0.482	0	50	ABAA	
C=CC(=O)N1CC[C@H](C(N)=O)C1	236196571	WQPSGGYLCOXBKT-LURJTMIESA-N	168.196	-0.494	0	50	ABAA	
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O	3872448	GXEKYRXVRROBEV-JGWLITMVSA-N	186.163	-0.051	0	50	ABAA	endogenous,in-vitro
Cn1ccnc1CNCCO	19090148	CPWWBAFHFQKNFI-UHFFFAOYSA-N	155.201	-0.498	0	50	ABAA	in-vitro
NCc1ccnnc1	20417407	SEQBQXBBDMPPPX-UHFFFAOYSA-N	109.132	-0.065	0	50	ABAA	
CC(C)[C@@H](O)[C@@]12NC(=O)C[C@@H]1OC2=O	27644130	HKJIEDVBDJEURI-KWPFTWCOSA-N	199.206	-0.813	0	50	ABAA	in-vitro
NCC[C@H]1COCCO1	62153219	WEHDGOQZWAEHDK-LURJTMIESA-N	131.175	-0.249	0	50	ABAA	
Cn1c(CO)nnc1C1CCNCC1	67425117	CZPBQSGKYAIQNG-UHFFFAOYSA-N	196.254	-0.226	0	50	ABAA	
O=NCNCCO	138069364	ASCGQZNPMIPBLG-UHFFFAOYSA-N	104.109	-0.708	0	50	ABAA	
CCOC(=O)[C@@]1(O)CCCNC1=O	238797862	CBVYRJDIPMHKQZ-MRVPVSSYSA-N	187.195	-0.809	0	50	ABAA	
NC(=O)[C@@]12CCOC[C@@H]1CNC2	715423971	OYUCODWDMDHVDV-POYBYMJQSA-N	170.212	-0.902	0	50	ABAA	
CCn1cnc([C@@H](N)C2(O)CNC2)c1	958528276	PNOBBOIGBYECJE-MRVPVSSYSA-N	196.254	-0.763	0	50	ABAA	
NC(=O)[C@@H]1CCC[C@H]1C(N)=O	270821	MLNHEBAJXZVWER-RFZPGFLSSA-N	156.185	-0.627	0	50	ABAA	
O=C(O)[C@@H]1CCN1	1698540	IADUEWIQBXOCDZ-VKHMYHEASA-N	101.105	-0.567	0	50	ABAA	endogenous,in-man
COCN[C@@H](N)CCC(=O)O	19328352	PFOQSRZQXZJJOB-RXMQYKEDSA-N	162.189	-0.671	0	50	ABAA	
CN1CC[C@@H](C(=O)O)CC1=O	20281323	FQRTVGXATBBMPJ-RXMQYKEDSA-N	157.169	-0.061	0	50	ABAA	in-vitro
N[C@@H]1CCN(CCN2CCOCC2)C1	31992598	YSJBORPQZDYBPC-SNVBAGLBSA-N	199.298	-0.648	0	50	ABAA	in-vitro
CCOC(=O)C(=O)N(C)OC	34075637	PDTUTKXQNSJUKJ-UHFFFAOYSA-N	161.157	-0.431	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCCN1	53151193	BLWYXBNNBYXPPL-RXMQYKEDSA-N	129.159	-0.089	0	50	ABAA	in-vitro
O[C@@H]1COC[C@H]1F	81914623	INQHWCYKASVEQT-QWWZWVQMSA-N	106.096	-0.284	0	50	ABAA	in-vitro
OC[C@]1(O)CCOC1	132868939	RQOZSVBKJFQPKJ-RXMQYKEDSA-N	118.132	-0.870	0	50	ABAA	
OC[C@H]1C[C@@H](CO)C[C@@H](CO)C1	307100274	GTVHYMGRLVPCJJ-AYMMMOKOSA-N	174.240	-0.004	0	50	ABAA	
COCn1[nH]c(C)nc1=N	585122811	UYBNQWMRHFHFRX-UHFFFAOYSA-N	142.162	-0.397	0	50	ABAA	
O[C@@H]1C[C@@H](O)C12CCNCC2	1857778082	AUUKVEYQOPPTPL-RNFRBKRXSA-N	157.213	-0.518	0	50	ABAA	
CC(C)[C@@](O)(CC(=O)O)C(N)=O	407439	AUHDCMCBPHPEBZ-ZETCQYMHSA-N	175.184	-0.667	0	50	ABAA	
NCCCOCCOCCCN	2527981	POTQBGGWSWSMCX-UHFFFAOYSA-N	176.260	-0.283	0	50	ABAA	in-vitro
CN(C)C(=O)CN	2561039	KNVRBEGQERGQRP-UHFFFAOYSA-N	102.137	-0.967	0	50	ABAA	in-vitro
O=c1ncnc2[nH]nccc1-2	9307071	ZZMFFWQHOSUHLW-UHFFFAOYSA-N	148.125	-0.335	0	50	ABAA	
CS(=O)(=O)c1nnc(N)s1	11914610	GXPKJOYKJDOUKX-UHFFFAOYSA-N	179.226	-0.476	0	50	ABAA	in-vitro
NCC(=O)NCC(F)(F)F	19504740	ACUOJJBRHCFOKT-UHFFFAOYSA-N	156.107	-0.376	0	50	ABAA	biogenic,in-vitro
O=C(O)[C@]12CNC[C@@H]1C2	100493098	QQIIAWMFVLXMES-UJURSFKZSA-N	127.143	-0.320	0	50	ABAA	in-vitro
Cc1cc(C(N)=O)nn1CCO	115623109	RDAFXQQUXCQHIZ-UHFFFAOYSA-N	169.184	-0.717	0	50	ABAA	
N[C@H](c1ccns1)C1(O)CNC1	958528285	PVRUMLUNYZQMPK-ZCFIWIBFSA-N	185.252	-0.523	0	50	ABAA	
CCOC(=O)[C@@H]1C[C@H](O)CN1	1583324	JMHQESARJMGVCZ-WDSKDSINSA-N	159.185	-0.728	0	50	ABAA	
CN(C)C(=O)CCC(=O)O	1678903	WAIGPJMZARQZDX-UHFFFAOYSA-N	145.158	-0.061	0	50	ABAA	
COC(=O)CC[C@@H](N)C(=O)O	1683185	ZGEYCCHDTIDZAE-SCSAIBSYSA-N	161.157	-0.649	0	50	ABAA	in-vitro
Cc1nc2nnc(N)n2nc1C	17064201	PDISRALPYCXWJW-UHFFFAOYSA-N	164.172	-0.282	0	50	ABAA	
Cc1nnc(NC(=O)C(=O)O)s1	19091924	OUAHTIJLJPRDLH-UHFFFAOYSA-N	187.180	-0.130	0	50	ABAA	in-vitro
CNCC(=O)NC[C@@H]1CCCO1	19429016	NKKSEPVYXJGIGP-ZETCQYMHSA-N	172.228	-0.499	0	50	ABAA	
O=C1NC[C@H]2CNCC[C@@H]12	25877712	XLHNWTSCXPCOMK-PHDIDXHHSA-N	140.186	-0.658	0	50	ABAA	
COC[C@@H](N)C(=O)OC	34194785	YDZUJIKUFFJJBR-SCSAIBSYSA-N	133.147	-0.867	0	50	ABAA	biogenic,in-vitro
CNC(=O)c1nccnc1N	35635781	LOORHJQGRKWHBI-UHFFFAOYSA-N	152.157	-0.582	0	50	ABAA	in-vitro
Nc1cc(N)on1	40907140	IBIBVXBQQRMTRC-UHFFFAOYSA-N	99.093	-0.161	0	50	ABAA	
C=CC(=O)N1CC[C@@](C)(C(N)=O)C1	235393699	UXDQKXNUCNSQQD-SECBINFHSA-N	182.223	-0.104	0	50	ABAA	
COCC(=O)N1CC[C@@H]2CCN[C@@H]2C1	307293835	OVMLCPPXAYFIRD-DTWKUNHWSA-N	198.266	-0.157	0	50	ABAA	
NC[C@@H]1CC2(CC2)S(=O)(=O)N1	1775955645	NFHCNQZTNYVJFZ-YFKPBYRVSA-N	176.241	-0.831	0	50	ABAA	
O=c1cc[nH]c(=O)[nH]1	895045	ISAKRJDGNUQOIC-UHFFFAOYSA-N	112.088	-0.937	0	50	ABAA	endogenous,investigational
NC(=O)CSCCO	6295459	OXASESSZXSXIFI-UHFFFAOYSA-N	135.188	-0.803	0	50	ABAA	in-vitro
O=C(O)c1cc(=O)cc(C(=O)O)[nH]1	6523946	XTLJJHGQACAZMS-UHFFFAOYSA-N	183.119	-0.229	0	50	ABAA	in-vitro,metabolite
Oc1nccc2ncnn12	30678039	JDPCCIANHKTFII-UHFFFAOYSA-N	136.114	-0.170	0	50	ABAA	
OC[C@H]1[C@H]2CNC[C@@H]12	100028282	YGYOQZPGFXHQMW-FPFOFBBKSA-N	113.160	-0.556	0	50	ABAA	
CCOC(=O)[C@@H]1CNCCC1=O	156544	RIOSMHYBRAQVHD-ZCFIWIBFSA-N	171.196	-0.272	0	50	ABAA	in-vitro
O=S1(=O)CCC1	1674494	FCFMKFHUNDYKEG-UHFFFAOYSA-N	106.146	-0.195	0	50	ABAA	in-vitro
NC[C@H]1CCS(=O)(=O)C1	3866009	YCTRDJGHVGMYAO-RXMQYKEDSA-N	149.215	-0.620	0	50	ABAA	in-vitro
COCC(N)COC	4202818	DSZCUJHVOLGWBO-UHFFFAOYSA-N	119.164	-0.394	0	50	ABAA	in-vitro
CCNC(=O)[C@@H](C)N	4206147	SKPCTMWFLGENTL-SCSAIBSYSA-N	116.164	-0.530	0	50	ABAA	in-vitro
Cn1cc(CCN)cn1	20074844	VVIZVEAXGCWHOM-UHFFFAOYSA-N	125.175	-0.079	0	50	ABAA	in-vitro
COC[C@@H](O)CN1CCOCC1	25559110	DLSNTVMQVUYYRE-QMMMGPOBSA-N	175.228	-0.674	0	50	ABAA	in-vitro
CC(=O)C(N)(C(C)=O)C(C)=O	25559862	SJEIKIRTIMYXFR-UHFFFAOYSA-N	157.169	-0.549	0	50	ABAA	
CCOC(=O)c1cn(O)nn1	32603166	FIRHQRGFVOSDDY-UHFFFAOYSA-N	157.129	-0.308	0	50	ABAA	in-vitro
CNC(=O)NCc1ncc[nH]1	160333557	AXWIICWEXVZLDS-UHFFFAOYSA-N	154.173	-0.161	0	50	ABAA	
CNCc1nnc2c(=O)[nH]ccn12	409422042	BTDUGVBODVUNMQ-UHFFFAOYSA-N	179.183	-0.863	0	50	ABAA	
Nc1nonc1C(=O)O	967421	YOXIXLVJYMCCIB-UHFFFAOYSA-N	129.075	-0.650	0	50	ABAA	in-vitro
CCC(N)(CO)CO	3861776	IOAOAKDONABGPZ-UHFFFAOYSA-N	119.164	-0.922	0	50	ABAA	
NCc1ccc(N2CCOCC2)nn1	21299016	IYDVRNCWATYWKC-UHFFFAOYSA-N	194.238	-0.228	0	50	ABAA	
C[C@@H]1COC[C@@H](CN)O1	206803381	VCXBZBVJDRCQRW-PHDIDXHHSA-N	131.175	-0.251	0	50	ABAA	
O=C(O)C1(O)C[C@H]2CC(O)C[C@@H]2C1	225013014	HSUHFLPAJLBJNT-WUWZNEECSA-N	186.207	-0.017	0	50	ABAA	
CCOC(=O)CC1(O)COC1	230568986	LJRLSZXLEWSWQR-UHFFFAOYSA-N	160.169	-0.299	0	50	ABAA	in-vitro
O=C1OCC[C@@H]1O	4262128	FWIBCWKHNZBDLS-VKHMYHEASA-N	102.089	-0.706	0	50	ABAA	in-vitro
O=C1NCCC[C@H]1O	4786906	RYKLZUPYJFFNRR-SCSAIBSYSA-N	115.132	-0.743	0	50	ABAA	in-vitro
CC(=O)NC(C)=O	5132336	ZSBDPRIWBYHIAF-UHFFFAOYSA-N	101.105	-0.331	0	50	ABAA	in-vitro
O=c1cc(CO)cc[nH]1	38233817	NVWMXLBVGGYAQW-UHFFFAOYSA-N	125.127	-0.133	0	50	ABAA	in-vitro
CN(C)C(=O)C(C)(C)N	40920315	MWGOOIPMWLYOOW-UHFFFAOYSA-N	130.191	-0.188	0	50	ABAA	in-vitro
O[C@@H]1CNC[C@H]1N1CCCCC1	82524066	PPWZAEGLDMHZFI-RKDXNWHRSA-N	170.256	-0.195	0	50	ABAA	
CN(C)S(=O)(=O)n1nccc1O	261493569	DTYZDXRWULJHLQ-UHFFFAOYSA-N	191.212	-0.757	0	50	ABAA	
O=C1CN[C@H](C2CCNCC2)CN1	669378918	OOZZJEMKMOOJGJ-QMMMGPOBSA-N	183.255	-0.926	0	50	ABAA	
CS(=O)(=O)[C@@H]1CCCNC1	19487614	PBJLJPZGBKCUKM-ZCFIWIBFSA-N	163.242	-0.217	0	50	ABAA	in-vitro
COC(=O)[C@]1(C)COCCN1	95831178	VZLBGQIGWJURGL-ZETCQYMHSA-N	159.185	-0.462	0	50	ABAA	in-vitro
Cc1cc(=O)n2nc(N)nc2[nH]1	100001617	PQJWDADCCRTLQZ-UHFFFAOYSA-N	165.156	-0.692	0	50	ABAA	in-vitro
COCn1ncnc1NCCN	216627976	HSJJBEYSMRWTEQ-UHFFFAOYSA-N	171.204	-0.747	0	50	ABAA	
O=C(O)[C@@H]1CCN(CCO)C(=O)C1	1535647327	KSJYGGZCJNKASJ-ZCFIWIBFSA-N	187.195	-0.698	0	50	ABAA	
O=C1N=C(O)C(=O)CN1	1621573	FQXOOGHQVPKHPG-UHFFFAOYSA-N	128.087	-0.765	0	50	ABAA	in-vitro
CNC(=O)CCC(=O)NC	1688104	ZLBXNYLVDYFZAV-UHFFFAOYSA-N	144.174	-0.741	0	50	ABAA	
C=CC(=O)NCCO	3650050	UUORTJUPDJJXST-UHFFFAOYSA-N	115.132	-0.719	0	50	ABAA	in-vitro
COCCn1cncc1CN	19090177	MDCFCBFPWMFMFQ-UHFFFAOYSA-N	155.201	-0.012	0	50	ABAA	in-vitro
CCN1CCN([C@H](C)CN)CC1	19794312	CMCWUFRQQNSYGL-SECBINFHSA-N	171.288	-0.029	0	50	ABAA	in-vitro
NC(=O)[C@H]1CCCC[C@@H]1N	22164256	DXNKJRKPVQVDJW-WDSKDSINSA-N	142.202	-0.011	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCN(C)C1=O	39258708	NHLKVGYPYLXMBV-RXMQYKEDSA-N	157.169	-0.362	0	50	ABAA	in-vitro
OC[C@H]1NC[C@@H]2C[C@H]12	39325889	SFEYJTLKTWQWMB-HCWXCVPCSA-N	113.160	-0.413	0	50	ABAA	
O=C1NC(=O)[C@@H]2[C@H]1[C@H]1CC[C@H]2O1	100163580	VKWSKNKAHKHDRI-KAZBKCHUSA-N	167.164	-0.564	0	50	ABAA	
Cc1nn2c(c1C(=O)O)CNCC2	757171440	DMLJOTHCBNSIIN-UHFFFAOYSA-N	181.195	-0.007	0	50	ABAA	
C[C@H]1C(=O)OC[C@H]1C(=O)O	407945	WXUISPWOIMGQAO-QWWZWVQMSA-N	144.126	-0.120	0	50	ABAA	in-vitro
COc1cnc(N)[nH]c1=O	8462129	QWQSXGCANXFBCW-UHFFFAOYSA-N	141.130	-0.639	0	50	ABAA	in-vitro
O=C1NC(=O)[C@H](C2CCC(O)CC2)N1	25721131	HBYQRGOBVAFPPQ-AHXFUIDQSA-N	198.222	-0.255	0	50	ABAA	
CN1CCOCC1=O	34598855	FGQBGDBLZZPFCM-UHFFFAOYSA-N	115.132	-0.525	0	50	ABAA	in-vitro
CCOC(=O)[C@@H](N)[C@@H]1CCOC1	37459950	SRJQMYIGTOXOGE-RQJHMYQMSA-N	173.212	-0.087	0	50	ABAA	in-vitro
C[C@@H]1OCCCNC1=O	96032016	DLNSHANHYAHQGN-YFKPBYRVSA-N	129.159	-0.089	0	50	ABAA	
O=C(O)[C@@H]1[C@H]2CNC[C@H]21	100493405	QWFCVBMSMZUVFU-SCDXWVJYSA-N	127.143	-0.464	0	50	ABAA	in-vitro
O=S1(=O)C[C@@H]2C[C@H](C1)N2	261507905	NOWLHOWZVURXRU-SYDPRGILSA-N	147.199	-0.855	0	50	ABAA	
CO[C@@H]1CS(=O)(=O)[C@@H]2CNC[C@H]12	307435540	RXVNLYGQWXMLDZ-FSDSQADBSA-N	191.252	-0.982	0	50	ABAA	
O=C1C[C@@H]2OCC[C@]2(C(=O)O)CN1	1772715934	BCVFWUIHKWXNHN-XNCJUZBTSA-N	185.179	-0.634	0	50	ABAA	
O=C(O)[C@]12CCCN1C[C@H](O)C2	1875307489	NMORVEDBGXFGRD-HTRCEHHLSA-N	171.196	-0.330	0	50	ABAA	
CC(C)[C@H]1NC(=O)CNC1=O	154996	IULFBTHVPRNQCG-ZCFIWIBFSA-N	156.185	-0.743	0	50	ABAA	biogenic,in-vitro
Cn1c(=N)cc[nH]c1=O	403031	VLNNGKYCLXDFNC-UHFFFAOYSA-N	125.131	-0.807	0	50	ABAA	in-vivo,metabolite
CN1CC[C@H](CO)C1	2033413	NPWMWLAPRVMNBN-LURJTMIESA-N	115.176	-0.070	0	50	ABAA	in-vitro
CN(C)CCN	19230124	DILRJUIACXKSQE-UHFFFAOYSA-N	88.154	-0.493	0	50	ABAA	in-vitro
NC[C@H]1CNC(=O)O1	38995455	HUHZAMBLEKHDBP-VKHMYHEASA-N	116.120	-0.947	0	50	ABAA	in-vitro
C[C@H]1CC(=O)N[C@@H](C(=O)O)C1	146135953	OZWUPGBEUVJVEN-RFZPGFLSSA-N	157.169	-0.014	0	50	ABAA	
O=C(O)c1cnc(O)n(C2CC2)c1=O	1775955789	HNJMPGQKNSAEQC-UHFFFAOYSA-N	196.162	-0.018	0	50	ABAA	
Cn1cnc2nc(N)[nH]c(=O)c21	8613011	FZWGECJQACGGTI-UHFFFAOYSA-N	165.156	-0.761	0	50	ABAA	endogenous,in-man
C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21	13644423	BQVZICWQBFTOJX-QNDZYWSYSA-N	199.206	-0.245	0	50	ABAA	in-vitro
O=C(O)Cc1nc2ncccn2n1	32627733	GQLFTNOBABDOLE-UHFFFAOYSA-N	178.151	-0.249	0	50	ABAA	in-vitro
O=CN1CCC[C@H]1CO	39077727	MIUQKALRYUVKGS-LURJTMIESA-N	129.159	-0.401	0	50	ABAA	
NC(=O)CC1CC(N)C1	642882257	KZJOQVUSLOZUDZ-UHFFFAOYSA-N	128.175	-0.401	0	50	ABAA	
Cn1nccc1-c1nn[nH]c1N	725257590	SIXWXWYKXSNEJJ-UHFFFAOYSA-N	164.172	-0.213	0	50	ABAA	
NCc1nc(-c2nn[nH]n2)cs1	725343529	PAWDSZWXPAIIFV-UHFFFAOYSA-N	182.212	-0.218	0	50	ABAA	
CC(C)C[C@@H](N)C(=O)NCC(=O)O	1708206	LESXFEZIFXFIQR-ZCFIWIBFSA-N	188.227	-0.439	0	50	ABAA	endogenous,in-man
COC=C(C(=O)OC)C(=O)OC	1718015	RHFZTBSULNJWEI-UHFFFAOYSA-N	174.152	-0.137	0	50	ABAA	in-vitro
O=c1[nH][nH]c(=O)c2cnccc12	8614510	VCKHUKYVNQGELA-UHFFFAOYSA-N	163.136	-0.389	0	50	ABAA	
NC(=O)c1nc(F)cnc1O	13915654	ZCGNOVWYSGBHAU-UHFFFAOYSA-N	157.104	-0.580	0	50	ABAA	investigational
CCOC(=O)[C@@H](N)c1nccn1C	15443018	FKBADDXIMYOKFU-LURJTMIESA-N	183.211	-0.017	0	50	ABAA	in-vitro
Cn1ccnc1CN1CCNCC1	22913505	SOCFBKAXXSIIFD-UHFFFAOYSA-N	180.255	-0.175	0	50	ABAA	in-vitro
O=C(O)CN1CCOCC1	1853454	VIWZVFVJPXTXPA-UHFFFAOYSA-N	145.158	-0.597	0	50	ABAA	world
CNC(=O)c1c[nH]cc1C(=O)NC	2519537	SXPORDBWQBUNGL-UHFFFAOYSA-N	181.195	-0.266	0	50	ABAA	
NCCn1cnnc1	2598101	ATCZRYPJBPXFIN-UHFFFAOYSA-N	112.136	-0.763	0	50	ABAA	in-vitro
O=C(O)[C@@H]1COCCO1	20446293	VGBAYGFELCUXBS-BYPYZUCNSA-N	132.115	-0.514	0	50	ABAA	in-vitro
N=C(N)[C@H]1CCOC1	51691207	VHYMNMJOIQJRTJ-BYPYZUCNSA-N	114.148	-0.041	0	50	ABAA	
C[C@@H]1[C@H](N)CCS1(=O)=O	202833830	AAXIXYQGWDWIIM-RFZPGFLSSA-N	149.215	-0.479	0	50	ABAA	
O=C(O)[C@H]1CNC[C@H]1c1csnn1	757188519	FWJQRDYXLZZQPD-UHNVWZDZSA-N	199.235	-0.074	0	50	ABAA	
NC(=O)c1cccnc1C(N)=O	2556852	CJVCXRMYJNMDTP-UHFFFAOYSA-N	165.152	-0.721	0	50	ABAA	in-vitro
C[C@H](CN)CN1CCOCC1	11804629	GPXXXZSVLBMZPW-MRVPVSSYSA-N	158.245	-0.087	0	50	ABAA	in-vitro
NCCN1CCC(O)CC1	19261629	TVPOQFOCXVSORW-UHFFFAOYSA-N	144.218	-0.598	0	50	ABAA	in-vitro
COC(=O)c1ccc(N)nn1	21298589	UVTBEJGKSJOOIF-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
CC[C@]1(C)NCCNC1=O	40174762	HRLGRZNOSFTARL-ZETCQYMHSA-N	142.202	-0.126	0	50	ABAA	in-vitro
OCCN1CCC=N1	49584912	BPUUSPXOKMMRFB-UHFFFAOYSA-N	114.148	-0.330	0	50	ABAA	in-vitro
Cc1n[nH]cc1CC(=O)NC1COC1	1875309191	XDJGWGGAQMRENU-UHFFFAOYSA-N	195.222	-0.224	0	50	ABAA	
O=S(=O)(O)CCN1CCOCC1	1583444	SXGZJKUKBWWHRA-UHFFFAOYSA-N	195.240	-0.794	0	50	ABAA	in-vivo
O=C(O)CCCNCCC(=O)O	2037878	SRGQUICKDUQCKO-UHFFFAOYSA-N	175.184	-0.085	0	50	ABAA	endogenous,in-man
CC(=O)OCCn1ccc(=O)[nH]c1=O	2494940	SNXQZJMMWGGAEQ-UHFFFAOYSA-N	198.178	-0.900	0	50	ABAA	
O=S1(=O)CC[C@H](OCCO)C1	3866026	CMIJZFZLNQNCDF-LURJTMIESA-N	180.225	-0.818	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CCCO1	25695562	GXHAENUAJYZNOA-BYPYZUCNSA-N	115.132	-0.349	0	50	ABAA	in-vitro
COC(=O)C1CN(C(C)=O)C1	79438275	HZHPHZDQKWKVGY-UHFFFAOYSA-N	157.169	-0.362	0	50	ABAA	in-vitro
C[C@]1(CN)CCC(=O)N1	84249743	YEMHTMAJVSSDKA-ZCFIWIBFSA-N	128.175	-0.386	0	50	ABAA	
O=C(O)c1cc2n(n1)CCNC2=O	98180715	PGKJZAYMAPBKKA-UHFFFAOYSA-N	181.151	-0.675	0	50	ABAA	in-vitro
CO[C@@H]1COC[C@H]1n1cc(CO)nn1	225519589	MYHLREPHKUKAPD-HTQZYQBOSA-N	199.210	-0.643	0	50	ABAA	
Cn1cc(CC[C@H](N)C(=O)O)cn1	230762783	FBUBDBWCWYOVIY-ZETCQYMHSA-N	183.211	-0.235	0	50	ABAA	
CCn1c(C(=O)O)cn(C)c1=O	536959021	NAHJCPZMYYUNHI-UHFFFAOYSA-N	170.168	-0.095	0	50	ABAA	
COC(=O)[C@@]12COC3(CNC3)[C@H]1C2	1535644751	NPKXHDCRFQIRLF-XPUUQOCRSA-N	183.207	-0.462	0	50	ABAA	
O[C@@H]1CNCC12CCOCC2	1775956251	GJXGXANMPSADFN-SSDOTTSWSA-N	157.213	-0.253	0	50	ABAA	
COCCOCCOCC(=O)O	2584581	YHBWXWLDOKIVCJ-UHFFFAOYSA-N	178.184	-0.249	0	50	ABAA	in-vitro
CCOC(=O)[C@H](C)C(=O)NC	3075348	PCZFEJQVPRAMIT-RXMQYKEDSA-N	159.185	-0.068	0	50	ABAA	
Cc1nc(N)[nH]c(=O)c1O	4552359	TUJOARNJMDDAHA-UHFFFAOYSA-N	141.130	-0.634	0	50	ABAA	
CN1C[C@H](CN)CC1=O	19088424	RYPUQUNUTILSAZ-YFKPBYRVSA-N	128.175	-0.577	0	50	ABAA	in-vitro
CC(C)(C)OC(=O)[C@@H](N)CC(N)=O	54967509	VLLGKVRQXXHELH-YFKPBYRVSA-N	188.227	-0.469	0	50	ABAA	
CN1CCn2nc(N)cc2C1	91692441	RWSWNQOCJVPCMF-UHFFFAOYSA-N	152.201	-0.089	0	50	ABAA	in-vitro
C[C@@H]1C(=O)[C@H]2[C@H]1CS2(=O)=O	105292869	AGZXGNXULFWXDK-RVJQKOHUSA-N	160.194	-0.382	0	50	ABAA	
O[C@H]1CCCN([C@H]2CCNC2)C1	252619331	SXWSRYWTQMDIJY-IUCAKERBSA-N	170.256	-0.195	0	50	ABAA	
O[C@@H]1COC[C@H]1n1cnnc1	306484056	GAGIGKDZMCBYQP-PHDIDXHHSA-N	155.157	-0.790	0	50	ABAA	
Cn1cc(C(=O)NCCN)ccc1=O	307260131	MBASUXNNJWJUFS-UHFFFAOYSA-N	195.222	-0.926	0	50	ABAA	
C[C@H](O)[C@H](C)O	901619	OWBTYPJTUOEWEK-IMJSIDKUSA-N	90.122	-0.252	0	50	ABAA	endogenous,in-man
Cn1ccnc1CCN	5116727	XCKQBMQJPNDJLD-UHFFFAOYSA-N	125.175	-0.079	0	50	ABAA	in-vitro
CC(C)(N)C(N)=O	13355621	ZIOBGZDFMKCKGZ-UHFFFAOYSA-N	102.137	-0.791	0	50	ABAA	in-vitro
CN1C[C@@H]2CNC[C@H]2C1	26898424	YQURLNGUWNDBIR-BQBZGAKWSA-N	126.203	-0.233	0	50	ABAA	in-vitro
CCNC[C@H](C)O	32005324	UCYJVNBJCIZMTJ-YFKPBYRVSA-N	103.165	-0.023	0	50	ABAA	in-vitro
c1cc(N2CCNCC2)ncn1	40862581	CBQYFXRCWSZCQW-UHFFFAOYSA-N	164.212	-0.114	0	50	ABAA	in-vitro
COC(C[C@@H](CN)OC)OC	95630324	LRPLRCNAFFDJHA-LURJTMIESA-N	163.217	-0.031	0	50	ABAA	in-vitro
C[C@H](N)C(=O)NCCF	149647479	ZSGXAUORGBEYFK-BYPYZUCNSA-N	134.154	-0.581	0	50	ABAA	in-vitro
C[C@@H]1NC[C@H]2CCCN2C1=O	238420452	VSSXUVBKYAHOSO-NKWVEPMBSA-N	154.213	-0.031	0	50	ABAA	
NC[C@H]1CCCNC1	2506577	IPOVLZSJBYKHHU-ZCFIWIBFSA-N	114.192	-0.055	0	50	ABAA	in-vitro
O=C1OCC[C@H]1O	4262127	FWIBCWKHNZBDLS-GSVOUGTGSA-N	102.089	-0.706	0	50	ABAA	in-vitro
Cc1nc(-n2cnnc2)n[nH]1	6238997	HTSISHLQAHPXKP-UHFFFAOYSA-N	150.145	-0.306	0	50	ABAA	
C[C@H](CO)N1CCNCC1	19368551	STSAIUCZKQGPNG-SSDOTTSWSA-N	144.218	-0.728	0	50	ABAA	in-vitro
CNC(=O)[C@H](C)CN	44795903	LXIHHWBRAUAUCF-SCSAIBSYSA-N	116.164	-0.673	0	50	ABAA	in-vitro
O=C(O)C1(N2CCNCC2)CC1	117469663	HDTINWJCIDYFPP-UHFFFAOYSA-N	170.212	-0.491	0	50	ABAA	
CC(=O)N[C@H]1CCN(C[C@@H](C)N)C1	222843425	KYGKSMRFRPNTHD-APPZFPTMSA-N	185.271	-0.456	0	50	ABAA	
N[C@@H]1CC[C@H](CS(N)(=O)=O)C1	307415524	KOHAHIQTQOBDEU-NTSWFWBYSA-N	178.257	-0.598	0	50	ABAA	
OCc1cc2c(cc1F)COB2O	307581301	CLDUWYKGTFMIOK-UHFFFAOYSA-N	181.959	-0.464	0	50	ABAA	
O=C1CC2(CN1)CC(O)C2	950756032	CCHMPVXRMIHTHP-UHFFFAOYSA-N	141.170	-0.353	0	50	ABAA	
COC(=O)[C@@H]1CNCc2nccn2C1	1772716011	IJSLXOMTEYDTML-SSDOTTSWSA-N	195.222	-0.225	0	50	ABAA	
CSC[C@@H](NC(C)=O)C(=O)O	399497	RYGLCORNOFFGTB-RXMQYKEDSA-N	177.225	-0.061	0	50	ABAA	
CN1CCN(C2CCNCC2)CC1	19504179	MRYYJGQKVGZGSB-UHFFFAOYSA-N	183.299	-0.014	0	50	ABAA	in-vitro
NCc1cc(=O)cc[nH]1	20440681	PRBLWZFEBHLVAM-UHFFFAOYSA-N	124.143	-0.166	0	50	ABAA	
Nc1cnncc1N	34251112	CYCNSKOONFXROI-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
COC[C@@]1(C(=O)O)CCC(=O)N1	1857784135	DDTUFYWEZOQHHS-SSDOTTSWSA-N	173.168	-0.634	0	50	ABAA	
NNC(=S)NC[C@@H]1CCCO1	269668	LLFDTMAFLOEKAX-YFKPBYRVSA-N	175.257	-0.497	0	50	ABAA	in-vitro
O=C1CCS(=O)(=O)C1	3882617	UOEHJNULMZMQNM-UHFFFAOYSA-N	134.156	-0.626	0	50	ABAA	in-vitro
COC(=O)Cn1nc(C)cc1N	4298913	XDWSYJRFBGRNMZ-UHFFFAOYSA-N	169.184	-0.053	0	50	ABAA	
O=C1NC[C@H]2CNCC[C@H]12	25877703	XLHNWTSCXPCOMK-RITPCOANSA-N	140.186	-0.658	0	50	ABAA	
CC[C@H](NC)C(N)=O	37869983	BKAZZDOUYHGNDR-BYPYZUCNSA-N	116.164	-0.530	0	50	ABAA	in-vitro
OCc1cc2n(n1)CCNC2	39133787	PAAUAUMOQQSLGB-UHFFFAOYSA-N	153.185	-0.521	0	50	ABAA	
CN(C)CC1(CO)CCNCC1	67425145	UCBNHNQQLATDIL-UHFFFAOYSA-N	172.272	-0.090	0	50	ABAA	in-vitro
CC(=O)N1CC(CN)C1	83141958	YUTLQJWEGKHPKK-UHFFFAOYSA-N	128.175	-0.577	0	50	ABAA	
Cn1ncc(CCCO)n1	299805410	MVGZDQOVTSHRQZ-UHFFFAOYSA-N	141.174	-0.260	0	50	ABAA	
COC(=O)c1nc(OC)n(C)n1	407947235	RUXSWCVHTZXSSY-UHFFFAOYSA-N	171.156	-0.390	0	50	ABAA	
COCC(O)COC	1420537	ZESKRVSPQJVIMH-UHFFFAOYSA-N	120.148	-0.360	0	50	ABAA	
C=CC(=O)NCO	1555606	CNCOEDDPFOAUMB-UHFFFAOYSA-N	101.105	-0.762	0	50	ABAA	in-vitro
NS(=O)(=O)c1cccc2nonc12	2576768	WQAIYIVOEJWVLC-UHFFFAOYSA-N	199.191	-0.130	0	50	ABAA	
CNCc1nncn1CCOC	19090539	PKZKBHCOSKYRKF-UHFFFAOYSA-N	170.216	-0.356	0	50	ABAA	in-vitro
CCNCCCO	20188311	FBXBSCUQZWUZDD-UHFFFAOYSA-N	103.165	-0.022	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CN(C(C)=O)CCC1=O	95080078	SIAOHJSZJXTQGK-SSDOTTSWSA-N	199.206	-0.403	0	50	ABAA	
C[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)NC(=O)[C@@H]12	101359986	CIUXLATYFJJJIP-XCVPVQRUSA-N	193.202	-0.007	0	50	ABAA	
C1CN=C(N2CCNCC2)NC1	238021784	ZVKPPVPTESEBIX-UHFFFAOYSA-N	168.244	-0.759	0	50	ABAA	
O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]1[C@]15[C@@H]2[C@@H]3[C@]41[C@H]5O	247778740	ZJDGXXZQWCKVNQ-LHEPBSCCSA-N	162.188	-0.540	0	50	ABAA	
NC(=O)c1cncc(N)c1	1604990	GQGQFLVAXGKVQL-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
O=C(O)[C@H]1C=CCN1	1681661	OMGHIGVFLOPEHJ-SCSAIBSYSA-N	113.116	-0.401	0	50	ABAA	in-vitro
O=C1CN2CCCC[C@H]2CN1	1722059	CSBUPKXPDSKABE-ZETCQYMHSA-N	154.213	-0.029	0	50	ABAA	in-vitro
CN1CC[C@@H]1C(=O)O	2033635	FDNMFKYCFKRTRC-SCSAIBSYSA-N	115.132	-0.225	0	50	ABAA	in-vitro
O=Cc1cnc(=O)[nH]c1	39052430	SXSQXMJTKWVULJ-UHFFFAOYSA-N	124.099	-0.418	0	50	ABAA	in-vitro
CC(C)C(=O)N1CC(O)C1	62808503	BNDQAJZZCHWVGR-UHFFFAOYSA-N	143.186	-0.155	0	50	ABAA	in-vitro
Cn1c(N)c(Cl)c(=O)n(C)c1=O	71774339	JLWVAOFPDMHSFC-UHFFFAOYSA-N	189.602	-0.680	0	50	ABAA	
CC1=NNC(=O)[C@@H]1C[C@@H](C)O	238396070	FCLSMJBKGYMRDK-INEUFUBQSA-N	156.185	-0.121	0	50	ABAA	
O=C1N[C@@H]2CCCC[C@H]2N2CNN[C@@H]12	605596819	OMRLPBIRGUWCRT-BWZBUEFSSA-N	196.254	-0.879	0	50	ABAA	
CCN(CC)C(=O)CN	1715273	CEHVLIKQGJYEJA-UHFFFAOYSA-N	130.191	-0.187	0	50	ABAA	in-vitro
OCc1ccc(CO)[nH]1	2519500	INNRTGSPTOTXLK-UHFFFAOYSA-N	127.143	-0.001	0	50	ABAA	
COC(=O)c1cnc[nH]c1=O	15021901	KFWOVXLWAGKILN-UHFFFAOYSA-N	154.125	-0.444	0	50	ABAA	in-vitro
CN[C@H](C)C(N)=O	20308002	QKNFFJHHPCWXTH-GSVOUGTGSA-N	102.137	-0.920	0	50	ABAA	in-vitro
CC1=NNC(=O)[C@H]1CN	100285963	SLRAMJQVDAKORR-BYPYZUCNSA-N	127.147	-0.933	0	50	ABAA	
C[C@@H]1[C@H](C(N)=O)CCN1C	118153923	YCBWYLNEBYIMOF-PHDIDXHHSA-N	142.202	-0.188	0	50	ABAA	
NC1(CCCO)COC1	238608758	AYTSWTFSEVLHGJ-UHFFFAOYSA-N	131.175	-0.513	0	50	ABAA	
O[C@H]1CC[C@@H](O)C1	406953	NUUPJBRGQCEZSI-SYDPRGILSA-N	102.133	-0.108	0	50	ABAA	in-vitro
CC1(C)C(=O)NC(=O)NC1=O	3142539	LAOZSCRCYVBSJA-UHFFFAOYSA-N	156.141	-0.621	0	50	ABAA	
O=P(O)(O)CP(=O)(O)O	8015016	MBKDYNNUVRNNRF-UHFFFAOYSA-N	176.001	-0.701	0	50	ABAA	fda
O=S1(=O)CCCN1	12506043	XGYCWCIGCYGQFU-UHFFFAOYSA-N	121.161	-0.691	0	50	ABAA	
CO[C@H]1COCC[C@@H]1N	36305613	OHVYRLNUMZHWIK-WDSKDSINSA-N	131.175	-0.251	0	50	ABAA	in-vitro
CN(C)[C@H]1CNCC[C@H]1O	84249618	CWEOZAYREUYGGP-NKWVEPMBSA-N	144.218	-0.729	0	50	ABAA	
CN1CCN([C@@H]2CCCNC2=O)CC1	407947202	NGUXRWRYTQFPCS-SECBINFHSA-N	197.282	-0.488	0	50	ABAA	
OC[C@@H]1CO[C@@H]2CNC[C@@H]21	1218084620	ZQBILIDHLMSCLV-FSDSQADBSA-N	143.186	-0.787	0	50	ABAA	
O=C([C@H]1CCCNCC1)N1CC(O)C1	1857686224	MFMZDADGBDUVRY-QMMMGPOBSA-N	198.266	-0.421	0	50	ABAA	
NC[C@H]1CC[C@@H](C(=O)O)CO1	1857787078	DOUGGARWNOAFBW-PHDIDXHHSA-N	159.185	-0.175	0	50	ABAA	
Cc1[nH]c(=O)[nH]c(=O)c1O	13352	CMRSBOGQMSQPFW-UHFFFAOYSA-N	142.114	-0.923	0	50	ABAA	biogenic,in-vitro
NC(=O)CN1CCCCCC1=O	436637	GINVVVBYRCSQIJ-UHFFFAOYSA-N	170.212	-0.126	0	50	ABAA	biogenic
O=c1cc(O)nc(N2CCOCC2)[nH]1	16669626	XCHQPQVLYGBMFD-UHFFFAOYSA-N	197.194	-0.688	0	50	ABAA	
O=C(O)CN1CCC[C@@H](O)C1	42227695	FVWNVXIYNYGOAS-ZCFIWIBFSA-N	159.185	-0.472	0	50	ABAA	in-vitro
NC1CC(=O)C1	66347982	MGCDDLHPXZDVOS-UHFFFAOYSA-N	85.106	-0.323	0	50	ABAA	in-vitro
CC(F)(CO)CO	142063163	BRUWUDHHHYZEBK-UHFFFAOYSA-N	108.112	-0.301	0	50	ABAA	
Cc1nc(CS(N)(=O)=O)no1	163092444	JHKIFFLKZNVMNH-UHFFFAOYSA-N	177.185	-0.833	0	50	ABAA	
O=C1NC(=O)[C@@]2(C[C@@H]3CC[C@H](C2)N3)N1	1384882155	PFEUTYLQNNOLNZ-GJVVYLMISA-N	195.222	-0.521	0	50	ABAA	
CNC(=O)/C=C/C(=O)O	1590006	DFQUBYCHLQAFOW-NSCUHMNNSA-N	129.115	-0.627	0	50	ABAA	
NCc1cnccn1	1686590	HQIBSDCOMQYSPF-UHFFFAOYSA-N	109.132	-0.065	0	50	ABAA	in-vitro
CCOCCN	1847864	BPGIOCZAQDIBPI-UHFFFAOYSA-N	89.138	-0.018	0	50	ABAA	in-vitro
CN(C)C(=O)c1n[nH]c(N)n1	54957009	LHFFZPOUFUWQOT-UHFFFAOYSA-N	155.161	-0.911	0	50	ABAA	in-vitro
CCCC(C(=O)NC)C(=O)NC	71773010	ARBQJBVNNBKFDF-UHFFFAOYSA-N	172.228	-0.105	0	50	ABAA	
CCOC(=O)[C@H]1CC=NN1	82049874	UVWBRBQHQMCEGW-RXMQYKEDSA-N	142.158	-0.103	0	50	ABAA	
COC(=O)c1cc(O)n(C)n1	95661574	IWOKRTHKTAEDLP-UHFFFAOYSA-N	156.141	-0.088	0	50	ABAA	in-vitro
O=C(O)C1(F)CNC1	95743268	HIFHBCHSYYDAJN-UHFFFAOYSA-N	119.095	-0.618	0	50	ABAA	in-vitro
COC(=O)[C@@H](N)[C@](C)(O)C(F)F	113408023	YMQYENYLWGCKGD-CVYQJGLWSA-N	183.154	-0.497	0	50	ABAA	
CO[C@@H]1CS(=O)(=O)C[C@@H]1OC	3609735	OSDHRUQHPRZLJH-OLQVQODUSA-N	180.225	-0.555	0	50	ABAA	
COC(=O)[C@]1(C)CO1	4976000	OSYXXQUUGMLSGE-YFKPBYRVSA-N	116.116	-0.052	0	50	ABAA	
O=c1[nH]cn[nH]1	15045247	LZTSCEYDCZBRCJ-UHFFFAOYSA-N	85.066	-0.902	0	50	ABAA	in-vitro
OCC1(CO)CC1(F)F	90726900	UGYHPZDRTHTYAG-UHFFFAOYSA-N	138.113	-0.004	0	50	ABAA	
OC[C@@H]1CNC[C@@H](CO)C1	148213070	DGUFQLOMKOWYKL-BQBZGAKWSA-N	145.202	-0.803	0	50	ABAA	
CN1C(=O)CCC[C@@H]1CO	167528541	HZFMUHWDTCSCFI-ZCFIWIBFSA-N	143.186	-0.010	0	50	ABAA	
CC(C)N1CCN2C(=O)[C@H](N)C[C@H]2C1	521398825	HBGJWZCEJVGKGP-DTWKUNHWSA-N	197.282	-0.361	0	50	ABAA	
N[C@@H](CCCC(=O)O)C(=O)O	1532798	OYIFNHCXNCRBQI-BYPYZUCNSA-N	161.157	-0.347	0	50	ABAA	aggregator,endogenous,in-man
Cc1cc(=O)n(C)c(=O)[nH]1	2510970	CFADSIBRSRZBQO-UHFFFAOYSA-N	140.142	-0.618	0	50	ABAA	in-vitro
NCC1(C(=O)O)CC1	13643110	MJQJJFZHAQFTDZ-UHFFFAOYSA-N	115.132	-0.190	0	50	ABAA	in-vitro
Cc1nc(=O)c(C)n[nH]1	32190994	WZMOVTWDPULYIG-UHFFFAOYSA-N	125.131	-0.218	0	50	ABAA	
COC(=O)CCCS(N)(=O)=O	38136965	OKGHUVNCEBPCLY-UHFFFAOYSA-N	181.213	-0.772	0	50	ABAA	in-vitro
NC(=O)c1ccc(O)cn1	59870519	VRTZVJPYNJMHPW-UHFFFAOYSA-N	138.126	-0.114	0	50	ABAA	
NC(=O)[C@@]1(C(F)F)CCCNC1=O	77028275	NBGSVZPNDIXPOT-ZETCQYMHSA-N	192.165	-0.367	0	50	ABAA	
O[C@H]1C[C@@H](O)C[C@@H](O)C1	245204660	FSDSKERRNURGGO-FPFOFBBKSA-N	132.159	-0.747	0	50	ABAA	in-vitro
Nc1ccc(S(N)(=O)=O)cc1	2101	FDDDEECHVMSUSB-UHFFFAOYSA-N	172.209	-0.084	0	50	ABAA	fda
COCCNC(N)=O	2580704	IHCDQQHNHQCALV-UHFFFAOYSA-N	118.136	-0.699	0	50	ABAA	in-vitro
O=C(O)C(=O)O	6021239	MUBZPKHOEPUJKR-UHFFFAOYSA-N	90.034	-0.844	0	50	ABAA	in-man,metabolite
NC(=O)C1CCN(C(N)=O)CC1	15781504	NKVKHLYAOYDRGL-UHFFFAOYSA-N	171.200	-0.738	0	50	ABAA	
CCN1CCN(CCN)CC1	19735206	SHUQIGHJQMJUHB-UHFFFAOYSA-N	157.261	-0.417	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)[C@@H]1CCCCN1	39058057	ORPZZYZKWRXDCT-NTSWFWBYSA-N	158.201	-0.460	0	50	ABAA	in-vitro
NC(=O)N1CC[C@H](N)C1	50241725	OCDRJDSKYRJZEI-BYPYZUCNSA-N	129.163	-0.902	0	50	ABAA	in-vitro
CN(C)C[C@H]1CNCCOC1	54956974	MJCLSQRYBITXKF-MRVPVSSYSA-N	158.245	-0.216	0	50	ABAA	
O=C(O)[C@]1(F)CCNC1	88189684	IETFKCHBHKSILW-YFKPBYRVSA-N	133.122	-0.227	0	50	ABAA	
Cn1cc(CO)ccc1=O	95629956	JTHPCDBYSXVGFM-UHFFFAOYSA-N	139.154	-0.122	0	50	ABAA	in-vitro
CNC(=O)OCCCN	125436446	XKUMCFGZZXUKLA-UHFFFAOYSA-N	132.163	-0.309	0	50	ABAA	
NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	238546204	JVBMCNHIFPWAOF-VWDOSNQTSA-N	181.191	-0.005	0	50	ABAA	
NC[C@@H]1CNC(=O)C1(F)F	409429517	CPARBVRPZZTPJT-GSVOUGTGSA-N	150.128	-0.674	0	50	ABAA	
CCn1cc(CO)n(C)c1=O	536959122	NTOFIZRDUMSHPA-UHFFFAOYSA-N	156.185	-0.301	0	50	ABAA	
CN=c1cc[nH]c(C(=O)NC2CC2)n1	1775990372	FLXPDGKGCJBPNH-UHFFFAOYSA-N	192.222	-0.168	0	50	ABAA	
C[P@](=O)(O)CC[C@@H](N)C(=O)O	902215	IAJOBQBIJHVGMQ-SCSAIBSYSA-N	181.128	-0.311	0	50	ABAA	in-vivo,metabolite
CC(=O)C=O	1532681	AIJULSRZWUXGPQ-UHFFFAOYSA-N	72.063	-0.226	0	50	ABAA	endogenous,in-man
NC1=NC[C@@H](CO)S1	4110852	NLELTLKPWJALGY-VKHMYHEASA-N	132.188	-0.591	0	50	ABAA	in-vitro
C1CNCCN1	5850277	GLUUGHFHXGJENI-UHFFFAOYSA-N	86.138	-0.821	0	50	ABAA	world
CCC[C@H](C(=O)O)[C@@H](O)C(=O)O	6779198	LOLHYFQEDPGSHZ-CRCLSJGQSA-N	176.168	-0.067	0	50	ABAA	in-vitro
CN1C[C@H](CO)CC1=O	19088417	AEJLDXOAORTQER-RXMQYKEDSA-N	129.159	-0.543	0	50	ABAA	in-vitro
CN1C(=O)CC[C@@H]1CN	20441732	DKSAVRDCNKWFDA-RXMQYKEDSA-N	128.175	-0.434	0	50	ABAA	in-vitro
CC(C)OC(=O)[C@H](N)CO	25623764	DETDCGYOOXTNBW-RXMQYKEDSA-N	147.174	-0.742	0	50	ABAA	
CC1(C)OC[C@@H]([C@](C)(O)CO)O1	197135224	VEVJWYFNIUERBD-POYBYMJQSA-N	176.212	-0.119	0	50	ABAA	biogenic
O[C@@H]1CNC2(CCOCC2)C1	259444735	VBGNAFFFWRXMFL-ZETCQYMHSA-N	157.213	-0.110	0	50	ABAA	
CNCc1nnc2n1CCOCC2	1535545209	PBFFMYFCXIALTP-UHFFFAOYSA-N	182.227	-0.430	0	50	ABAA	
O=C1CNCC[C@]2(CCCNC2)N1	2325712110	MQQXEBQWYFIRLJ-VIFPVBQESA-N	183.255	-0.782	0	50	ABAA	
O=C(O)CCC[C@H](O)C(=O)O	1529420	OTTXIFWBPRRYOG-BYPYZUCNSA-N	162.141	-0.313	0	50	ABAA	endogenous,in-man
C[C@@](N)(Cc1c[nH]cn1)C(=O)O	2516130	HRRYYCWYCMJNGA-SSDOTTSWSA-N	169.184	-0.246	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCNC1	4202762	VVWWZOKQKXPVIV-RXMQYKEDSA-N	129.159	-0.231	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C[C@H]1C(=O)OC	4262003	JBVOSZYUSFDYIN-RFZPGFLSSA-N	158.153	-0.032	0	50	ABAA	in-vitro
CCS(=O)(=O)NCC(=O)O	11888649	BIMGNSFDPAFWTK-UHFFFAOYSA-N	167.186	-0.990	0	50	ABAA	in-vitro
O=C(O)CN1CCOC1=O	16124137	VJVCFQBYLWXKHP-UHFFFAOYSA-N	145.114	-0.477	0	50	ABAA	in-vitro
CC(C)S(=O)(=O)CC(=O)O	19092667	CSGYOTJDPQKSIC-UHFFFAOYSA-N	166.198	-0.106	0	50	ABAA	in-vitro
OC[C@@H]1CC[C@H]2CNCCN2C1	34115531	IUKDDYAECHPPRM-BDAKNGLRSA-N	170.256	-0.338	0	50	ABAA	
CN[C@H]1CCN1	75824141	ZGEDXBQLCIFDFK-SCSAIBSYSA-N	86.138	-0.475	0	50	ABAA	
Cc1nc(N)cc(CO)n1	95698492	XZWHLZNMTVWOPI-UHFFFAOYSA-N	139.158	-0.140	0	50	ABAA	
C=CC(=O)N(C)C[C@@H]1CCC(=O)N1	1875366596	NRZJLXZQNARPHM-ZETCQYMHSA-N	182.223	-0.091	0	50	ABAA	
CC1=N[C@H](C(=O)O)CCN1	1612568	WQXNXVUDBPYKBA-YFKPBYRVSA-N	142.158	-0.149	0	50	ABAA	biogenic,in-vitro
NC(=O)CN1CCCC1=O	3812874	GMZVRMREEHBGGF-UHFFFAOYSA-N	142.158	-0.906	0	50	ABAA	world
CC(C)N[C@H]1CS(=O)(=O)C[C@@H]1O	4952635	GRFDEUUYZDTICX-BQBZGAKWSA-N	193.268	-0.858	0	50	ABAA	
NC(=O)NO	8034120	VSNHCAURESNICA-UHFFFAOYSA-N	76.055	-0.956	0	50	ABAA	fda
O=C1CNC(=O)C1	14684410	DOQJUNNMZNNQAD-UHFFFAOYSA-N	99.089	-0.925	0	50	ABAA	in-vitro
O=C(NCCCO)[C@H]1CCCNC1	15440421	HAFLYGPOCOJZEQ-QMMMGPOBSA-N	186.255	-0.515	0	50	ABAA	in-vitro
O=c1[nH]c(=O)c2cccn2[nH]1	34604419	AQTRWCPNROUMPO-UHFFFAOYSA-N	151.125	-0.684	0	50	ABAA	in-vitro
Cn1c(N)nc2cc[nH]c2c1=O	38995753	WUCZWUCLYHUJPL-UHFFFAOYSA-N	164.168	-0.156	0	50	ABAA	in-vitro
C1CC(c2nnn[nH]2)CCN1	40457319	FNVMYJMQMQSCHW-UHFFFAOYSA-N	153.189	-0.333	0	50	ABAA	in-vitro
CC1(C)OC[C@@H](CNN)O1	71773669	AMOAXADEDKXEPN-RXMQYKEDSA-N	146.190	-0.399	0	50	ABAA	
Cc1nc(CO)n[nH]1	97116494	BMTFHVKZYIOHBE-UHFFFAOYSA-N	113.120	-0.395	0	50	ABAA	
N[C@@H]1C[C@H](O)[C@H]1n1cccn1	253428966	ROPAYOUEKKPZNL-VQVTYTSYSA-N	153.185	-0.484	0	50	ABAA	
O=C(O)[C@@H]1CNC[C@H]1c1csnn1	757188518	FWJQRDYXLZZQPD-RFZPGFLSSA-N	199.235	-0.074	0	50	ABAA	
C[C@H](CO)N(C)C	2041892	PBKGYWLWIJLDGZ-RXMQYKEDSA-N	103.165	-0.071	0	50	ABAA	in-vitro
CCn1cnnc1CCN	19090513	DWLZOAQNIPAAFO-UHFFFAOYSA-N	140.190	-0.201	0	50	ABAA	in-vitro
C[C@@H](CO)N1CCNCC1	19368550	STSAIUCZKQGPNG-ZETCQYMHSA-N	144.218	-0.728	0	50	ABAA	in-vitro
COC(=O)CN1CCOCC1	19942859	LTMOFXOWXXOMEZ-UHFFFAOYSA-N	159.185	-0.508	0	50	ABAA	in-vitro
COC(=O)CNC(=O)OC	34235504	SYMYZVXEVWVLQT-UHFFFAOYSA-N	147.130	-0.485	0	50	ABAA	
COC(=O)C1=NNC(=O)CC1	37408003	WOSVNRNLAPEKDN-UHFFFAOYSA-N	156.141	-0.575	0	50	ABAA	
O=C(O)C1=NNCCC1	75522842	HKMSAGSOKUXWHE-UHFFFAOYSA-N	128.131	-0.190	0	50	ABAA	
NC(=O)[C@]1(C(F)F)CCCNC1=O	77028269	NBGSVZPNDIXPOT-SSDOTTSWSA-N	192.165	-0.367	0	50	ABAA	
NC1[C@H]2COC[C@H]12	100075599	UVMHKNOMRGEMLC-IMJSIDKUSA-N	99.133	-0.410	0	50	ABAA	
COc1cnc(CN)nc1	107115478	BPIGULHINMINAD-UHFFFAOYSA-N	139.158	-0.056	0	50	ABAA	
COC[C@@H](N)[C@@]1(O)CCOC1(C)C	958527696	DXFKFWJHTZFENG-APPZFPTMSA-N	189.255	-0.110	0	50	ABAA	
NNc1nc(=O)cc[nH]1	1188491	CLLSLYHIVGAZES-UHFFFAOYSA-N	126.119	-0.945	0	50	ABAA	
Cc1n[nH]c(N)n1	2566399	FJRZOOICEHBAED-UHFFFAOYSA-N	98.109	-0.305	0	50	ABAA	in-vitro
CC(C)(C)NC(=O)CN	4207149	VNFJIBZRKDALBZ-UHFFFAOYSA-N	130.191	-0.140	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC(CO)CC1	19780890	WDKWVYKURJCBFY-UHFFFAOYSA-N	193.268	-0.350	0	50	ABAA	
CN1CCO[C@H](CO)C1	32915159	VGTADGNSGCICTA-LURJTMIESA-N	131.175	-0.691	0	50	ABAA	in-vitro
Nc1nccnc1N1CCOCC1	38540660	NTDKLDOLZNULLH-UHFFFAOYSA-N	180.211	-0.105	0	50	ABAA	
OC[C@@H](O)C(F)F	141628920	JPAVBODQAQRIMW-UWTATZPHSA-N	112.075	-0.395	0	50	ABAA	
NC(=O)C1CC2(CC(N)C2)C1	215269536	KAZAAXCMSYONQY-UHFFFAOYSA-N	154.213	-0.011	0	50	ABAA	
NCCC1(CO)CCNCC1	231602372	USBXKIDNJRVMQI-UHFFFAOYSA-N	158.245	-0.303	0	50	ABAA	
OCC1(CO)C[C@H]1F	261507588	KBIXRBYNFPAOHX-SCSAIBSYSA-N	120.123	-0.301	0	50	ABAA	
C[C@@]1(C(=O)O)C[C@H](N)CCO1	585139542	VSVFGWZSIUDSCA-VDTYLAMSSA-N	159.185	-0.033	0	50	ABAA	
COc1nc(C(=O)O)nn1C	604400430	ZXEBHGNFGBAZIG-UHFFFAOYSA-N	157.129	-0.478	0	50	ABAA	
O=C(O)[C@H]1CNCc2ccnn2C1	1772715995	HDQZRSHOZIDTOD-LURJTMIESA-N	181.195	-0.313	0	50	ABAA	
COCCOCCO	1577245	SBASXUCJHJRPEV-UHFFFAOYSA-N	120.148	-0.358	0	50	ABAA	in-vitro
OCCCC[C@@H](O)CO	1597712	ZWVMLYRJXORSEP-ZCFIWIBFSA-N	134.175	-0.498	0	50	ABAA	in-vitro
O=C(O)C[C@@H]1CCS(=O)(=O)C1	3866024	BWWAVFYRWZYKFE-YFKPBYRVSA-N	178.209	-0.104	0	50	ABAA	in-vitro
CNC(=O)[C@H]1CCCNC1	4298647	LEEDUUNLCWJQNG-LURJTMIESA-N	142.202	-0.268	0	50	ABAA	in-vitro
CCN1C[C@H](N)CC1=O	19090007	WZJNMVREVPXRTJ-RXMQYKEDSA-N	128.175	-0.434	0	50	ABAA	in-vitro
Nc1ccncc1S(N)(=O)=O	38339217	UYHJMFCJYZHINT-UHFFFAOYSA-N	173.197	-0.689	0	50	ABAA	
Cc1[nH]c(=O)c(C(N)=O)c(C)c1N	49584967	NRWLIKUNUBFPJR-UHFFFAOYSA-N	181.195	-0.327	0	50	ABAA	in-vitro
COC(=O)NCCN(C)[N+](=O)[O-]	71774342	ILOVDXWGLIGPKO-UHFFFAOYSA-N	177.160	-0.534	0	50	ABAA	
Nc1nc(N2CCCC2)n[nH]1	73668527	KAMUXTGRBIHCDT-UHFFFAOYSA-N	153.189	-0.013	0	50	ABAA	
O=C1CNCCCNC1	238606197	XIGKZKVRZFNNAV-UHFFFAOYSA-N	128.175	-0.862	0	50	ABAA	in-vitro
COCc1nc(C(=O)O)n[nH]1	521398912	UKFRSTZTJSJXQF-UHFFFAOYSA-N	157.129	-0.351	0	50	ABAA	
CC(C(=O)O)C(=O)O	901289	ZIYVHBGGAOATLY-UHFFFAOYSA-N	118.088	-0.208	0	50	ABAA	endogenous,in-man
NCCNC(=O)c1cccnc1	2510420	RTIXFTKDETURTM-UHFFFAOYSA-N	165.196	-0.230	0	50	ABAA	in-vitro
C[C@@H](O)CCN	2559047	NAXUFNXWXFZVSI-SCSAIBSYSA-N	89.138	-0.284	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1O[C@@H]1C(=O)O	14618976	MWMZDXCRDIBPCO-IMJSIDKUSA-N	160.125	-0.599	0	50	ABAA	in-vitro
NC1CCC(S(N)(=O)=O)CC1	224005261	CVTUBFVBMUAHSW-UHFFFAOYSA-N	178.257	-0.455	0	50	ABAA	
O=C1CC(=O)CN(CCF)C1	725244011	MZHPJXBXXWNHCZ-UHFFFAOYSA-N	159.160	-0.200	0	50	ABAA	
C=CS(=O)(=O)C[C@@H](C)C(N)=O	390938	QMTPWVVMQXOMSH-RXMQYKEDSA-N	177.225	-0.334	0	50	ABAA	
O=C(O)[C@H]1CCCN1	895071	ONIBWKKTOPOVIA-SCSAIBSYSA-N	115.132	-0.177	0	50	ABAA	endogenous,in-man
C1O[C@@H]2CN[C@H]1C2	2574864	DIQOUXNTSMWQSA-WHFBIAKZSA-N	99.133	-0.253	0	50	ABAA	in-vitro
C[C@@H]1C(=O)[C@@H]2[C@@H]1CS2(=O)=O	5179782	AGZXGNXULFWXDK-RPDRRWSUSA-N	160.194	-0.382	0	50	ABAA	
Cc1nc[nH]c(=O)c1O	8462041	NQOBJXHISBXBPL-UHFFFAOYSA-N	126.115	-0.216	0	50	ABAA	
COC(=O)CCNC(=N)N	52019226	DCIFALCRBIFSEF-UHFFFAOYSA-N	145.162	-0.967	0	50	ABAA	
NC(=O)c1cnsc1N	95643086	RLGGZUAKRFPJGV-UHFFFAOYSA-N	143.171	-0.176	0	50	ABAA	in-vitro
O=S1(=O)CC[C@H]2CNC[C@@H]2C1	257832975	KGGKRJVWAUQRLW-NKWVEPMBSA-N	175.253	-0.360	0	50	ABAA	
COC(=O)[C@H]1NCc2n[nH]cc21	757079745	MJPSPFBTSIROGG-LURJTMIESA-N	167.168	-0.273	0	50	ABAA	
O=C1CSC[C@H](C(=O)O)N1	259586	ZCITVSIKDJSWSS-GSVOUGTGSA-N	161.182	-0.697	0	50	ABAA	in-vitro
CNCCC(N)=O	19093028	FFJLSBFLTYYWII-UHFFFAOYSA-N	102.137	-0.919	0	50	ABAA	in-vitro
C[C@@]1(O)CCC(=O)NC1	98086067	VMYNQMRSYAJTDO-ZCFIWIBFSA-N	129.159	-0.353	0	50	ABAA	in-vitro
O[C@H]1[C@H]2[C@@H]3C[C@H]1[C@H](O)[C@@H]32	257357893	QQLNWTFCRIBMEY-IFGBLCKLSA-N	126.155	-0.396	0	50	ABAA	
O=C(O)[C@H]1OCC12CNC2	953109521	MACFTFFPQDZLGV-SCSAIBSYSA-N	143.142	-0.941	0	50	ABAA	
N[C@@H](C1CCCC1)C1(O)CNC1	958528626	XGPXHVMFBVKWEJ-QMMMGPOBSA-N	170.256	-0.162	0	50	ABAA	
C1C[C@H]2COC[C@]3(CNCOC3)N2C1	1535642530	MKVKCQDDFRFXNZ-UWVGGRQHSA-N	198.266	-0.203	0	50	ABAA	
CNC1COC1	16083056	JUIXJPRSYHSLHK-UHFFFAOYSA-N	87.122	-0.395	0	50	ABAA	in-vitro
N[C@H]1CC12CC(O)C2	669371515	BWKHTRYJANAUCO-XRVVJQKQSA-N	113.160	-0.142	0	50	ABAA	
Cn1cc(S(=O)(=O)CCN)cn1	1875391495	FRVPUDBQPIUCHP-UHFFFAOYSA-N	189.240	-0.848	0	50	ABAA	
C[C@H](NC1=NCCN1)C(=O)O	801653	AJSRGDZWHXLRQT-BYPYZUCNSA-N	157.173	-0.992	0	50	ABAA	in-vitro
CCOC(=O)[C@@H](NC(C)=O)C(C)=O	2046333	YUXXFBQECDBUIB-ZETCQYMHSA-N	187.195	-0.357	0	50	ABAA	in-vitro
Cc1cnc(C(=O)NCCN)cn1	2528730	ZTPHVPXUXWKECP-UHFFFAOYSA-N	180.211	-0.526	0	50	ABAA	
O=C1CC[C@H](CO)N1	4202342	HOBJEFOCIRXQKH-SCSAIBSYSA-N	115.132	-0.743	0	50	ABAA	in-vitro
NCCn1ccccc1=O	22220049	IZSOENLZRWXCER-UHFFFAOYSA-N	138.170	-0.193	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNCC[C@@H]1O	38532505	KQOGWNKGUKQZHP-WDSKDSINSA-N	159.185	-0.870	0	50	ABAA	in-vitro
CC1(C)CN[C@H](C(=O)O)CO1	39058083	GNGXTWQIBWAVCJ-YFKPBYRVSA-N	159.185	-0.162	0	50	ABAA	in-vitro
OCCCOC1COC1	165632053	OSBGCRWDPBTHMC-UHFFFAOYSA-N	132.159	-0.216	0	50	ABAA	
C[C@H](O)CN(C)C	388589	NCXUNZWLEYGQAH-YFKPBYRVSA-N	103.165	-0.071	0	50	ABAA	in-vitro
N=C(N)NCCCC(=O)O	1532820	TUHVEAJXIMEOSA-UHFFFAOYSA-N	145.162	-0.666	0	50	ABAA	endogenous,in-man
NCC(=O)N1CCC[C@@H]1C(=O)O	1888739	KZNQNBZMBZJQJO-RXMQYKEDSA-N	172.184	-0.979	0	50	ABAA	endogenous,in-man
CC(C)[C@@H](NC=O)C(=O)O	4759557	QBYYLBWFBPAOKU-RXMQYKEDSA-N	145.158	-0.158	0	50	ABAA	endogenous,in-vitro
Cc1nc(C)n(CCN)n1	4992783	OIVJDIWINLEWFU-UHFFFAOYSA-N	140.190	-0.146	0	50	ABAA	in-vitro
CCOC(=O)c1cnc[nH]c1=O	17003049	PLMIZYMXBHSARX-UHFFFAOYSA-N	168.152	-0.053	0	50	ABAA	in-vitro
O=C(O)CCN1CCCNCC1	20286763	TZKGUPADPXLVQP-UHFFFAOYSA-N	172.228	-0.244	0	50	ABAA	
c1nnc2n1CCNCC2	20441420	YSZKHHSJJRXSNW-UHFFFAOYSA-N	138.174	-0.576	0	50	ABAA	in-vitro
C1NC[C@@H]2COC[C@H]12	72228937	HQQVXVKQOPZRBJ-OLQVQODUSA-N	113.160	-0.148	0	50	ABAA	in-vitro
O=C1C[C@H](C(=O)O)CCN1	75772198	BKZYLQVOHBJVPC-SCSAIBSYSA-N	143.142	-0.403	0	50	ABAA	in-vitro
CN1CCN(C)[C@@H](CN)C1	100058185	DKFODFYKOIZTMO-ZETCQYMHSA-N	143.234	-0.809	0	50	ABAA	in-vitro
Cn1cc(CO)sc1=O	226097161	QVXCLVZYYMQWQB-UHFFFAOYSA-N	145.183	-0.061	0	50	ABAA	
NC1(C(F)F)OCCO1	521398957	JRTDTJPPNNDJIH-UHFFFAOYSA-N	139.101	-0.089	0	50	ABAA	
CN[C@@H](CCCCN)C(=O)O	2390914	OLYPWXRMOFUVGH-LURJTMIESA-N	160.217	-0.212	0	50	ABAA	in-vitro
COC(=O)CC(N)=O	2568346	LSNSJCKGQREPDW-UHFFFAOYSA-N	117.104	-0.965	0	50	ABAA	in-vitro
CN1CC[C@H]2CNC[C@@H]21	20285680	PFZIWBWEHFZIMT-BQBZGAKWSA-N	126.203	-0.090	0	50	ABAA	in-vitro
CNC[C@H](C)CN	44069534	HKAXXLXZPQLQHR-RXMQYKEDSA-N	102.181	-0.199	0	50	ABAA	in-vitro
COC(=O)CN(C)[N+](=O)[O-]	71774316	IBHLJOIYVRQKIM-UHFFFAOYSA-N	148.118	-0.717	0	50	ABAA	
F[C@H]1CNCCOC1	142311976	NJTSFYYLJREPBC-YFKPBYRVSA-N	119.139	-0.056	0	50	ABAA	
CCCC[SnH6+3]	169747131	NPAIMXWXWPJRES-UHFFFAOYSA-N	181.875	-0.233	0	50	ABAA	
O=C1C=C[C@H](C(=O)O)N=N1	198676931	PNQHZHWNYKBGGH-GSVOUGTGSA-N	140.098	-0.012	0	50	ABAA	in-vitro
CO[C@H]1CN[C@@](C)(C(=O)O)C1	521399141	TYVCPOBAXSUEEH-IYSWYEEDSA-N	159.185	-0.162	0	50	ABAA	in-vitro
O=C1CCCNC1	12955298	USISRUCGEISZIB-UHFFFAOYSA-N	99.133	-0.061	0	50	ABAA	in-vitro
CC(C)NCCNCCN	22028701	BTQYXSSZVKPNLP-UHFFFAOYSA-N	145.250	-0.467	0	50	ABAA	
N[C@@H]1C(=O)NCC12CCOCC2	584879914	AMZZFACXEUCGTI-ZCFIWIBFSA-N	170.212	-0.760	0	50	ABAA	
CC(C)(O)c1n[nH]c(CN)n1	1535642575	QWIJAXHEEFCKCF-UHFFFAOYSA-N	156.189	-0.509	0	50	ABAA	
NC(=O)c1cncc(C(=O)O)c1	1582021	SRIRTFSQYOUBGL-UHFFFAOYSA-N	166.136	-0.121	0	50	ABAA	
COC(=O)CO	1641624	GSJFXBNYJCXDGI-UHFFFAOYSA-N	90.078	-0.848	0	50	ABAA	in-vitro
CCn1c(N)c(N)c(=O)n(CC)c1=O	2575251	UYSUETCFMBIADB-UHFFFAOYSA-N	198.226	-0.786	0	50	ABAA	in-vitro
O=C1CC[C@@H](C(=O)O)CN1	12343437	LWZUSLUUMWDITR-SCSAIBSYSA-N	143.142	-0.403	0	50	ABAA	in-vitro
CC(C)OC(=O)CN	35250750	YLGOWOYJZYKTDO-UHFFFAOYSA-N	117.148	-0.103	0	50	ABAA	in-vitro
CCN(CCO)CCCN	36883448	ANGNBVSSNFUJFS-UHFFFAOYSA-N	146.234	-0.351	0	50	ABAA	
CN1CCc2nc(CN)ncc2C1	107459269	KIQLOMPHBLONMJ-UHFFFAOYSA-N	178.239	-0.077	0	50	ABAA	
O=C1NC[C@H](O)n2cccc21	696508643	KIZCNXCZYKKIRM-LURJTMIESA-N	152.153	-0.278	0	50	ABAA	
NC(=O)N1CC[C@H](N2CCCC2=O)C1	1857779557	IMKNKQFRLPCUKS-ZETCQYMHSA-N	197.238	-0.238	0	50	ABAA	
CN(C)[C@@H](CCC(=O)O)C(=O)O	1671932	JCHFXGIXHDRBFU-YFKPBYRVSA-N	175.184	-0.134	0	50	ABAA	
CC(C)C[C@H](N)C(=O)NCC(=O)O	2164045	LESXFEZIFXFIQR-LURJTMIESA-N	188.227	-0.439	0	50	ABAA	endogenous,in-man
CC1(C)NC(=O)N(CC(=O)O)C1=O	3269693	UEBZIQDINQDHFR-UHFFFAOYSA-N	186.167	-0.599	0	50	ABAA	in-vitro
CC(=O)CCN	34588434	SUVYXKDAVYFUMG-UHFFFAOYSA-N	87.122	-0.076	0	50	ABAA	
NC(=O)c1n[nH]c2c1CCC2	39133756	RUYWILNRQBUQRK-UHFFFAOYSA-N	151.169	-0.003	0	50	ABAA	
O[C@H]1CC[C@@H](O)[C@H]2CC[C@H]1N2	1772717094	WESSPZSCCXLTAW-XUTVFYLZSA-N	157.213	-0.377	0	50	ABAA	
O=C1C[C@H](C(=O)O)[C@H](C(=O)O)C1	1728795	CJSMOECOKYPHSC-SYDPRGILSA-N	172.136	-0.249	0	50	ABAA	in-vitro
CC1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1	4283699	JAUQZVBVVJJRKM-XZBKPIIZSA-N	190.195	-0.784	0	50	ABAA	biogenic,in-vitro
NC(=O)[C@H]1C[C@@H]1C(=O)O	37461417	WYCFAOQMGVSOAG-HRFVKAFMSA-N	129.115	-0.808	0	50	ABAA	in-vitro
COC(=O)C1(C(=O)OC)CC(O)C1	84985524	UBSZDSCVVVYFQX-UHFFFAOYSA-N	188.179	-0.527	0	50	ABAA	
O=C(O)C1(N2CCOCC2)CC1	86686225	NPOZCQILIXHVKG-UHFFFAOYSA-N	171.196	-0.064	0	50	ABAA	
COC(=O)c1cnc2nncn2c1	96511541	GCEWQDUATJYLKR-UHFFFAOYSA-N	178.151	-0.089	0	50	ABAA	
CN1CC2(CNC2)OC1=O	210410158	RUNNPHJFVKWZFO-UHFFFAOYSA-N	142.158	-0.590	0	50	ABAA	
CC(C)[C@H]1CCN1S(N)(=O)=O	306544480	YGIROUWGBXRIIS-ZCFIWIBFSA-N	178.257	-0.080	0	50	ABAA	
O=C(O)[C@H]1CNC2(CCC2)CO1	1772716994	LKCQDLUAZJRZLU-ZCFIWIBFSA-N	171.196	-0.018	0	50	ABAA	
NC(=O)NC1CC1	1707191	CLMGCKCDSPUQEE-UHFFFAOYSA-N	100.121	-0.183	0	50	ABAA	in-vitro
COC(=O)O[C@@H]1CCS(=O)(=O)C1	4110767	POARBKMKOOOSMM-RXMQYKEDSA-N	194.208	-0.044	0	50	ABAA	
CN1CCO[C@@H](CO)C1	32915158	VGTADGNSGCICTA-ZCFIWIBFSA-N	131.175	-0.691	0	50	ABAA	in-vitro
NC(=O)c1n[nH]c(Cl)n1	39064576	MOSLIRLHACAEFP-UHFFFAOYSA-N	146.537	-0.443	0	50	ABAA	in-vitro
COC(CN1CCOCC1)OC	85350958	LSLNTJSQFVSWIW-UHFFFAOYSA-N	175.228	-0.063	0	50	ABAA	
Cn1nccc1NN	95883674	QPBNHPQQVPNGQA-UHFFFAOYSA-N	112.136	-0.294	0	50	ABAA	in-vitro
NC[S@@](=O)O	111895311	ISLGHAYMGURDSU-UHFFFAOYSA-N	95.123	-0.876	0	50	ABAA	
O=S1(=O)CCNCCCCN1	1772795367	YEKHHPBZUJJFCI-UHFFFAOYSA-N	178.257	-0.711	0	50	ABAA	
CCCC[C@H](NC(=O)CN)C(=O)O	1707738	XVUIZOUTLADVIH-LURJTMIESA-N	188.227	-0.295	0	50	ABAA	biogenic,in-vitro
O=C(O)C[C@H]1CCC(=O)N1	5188212	LRKCFWRBMYJRIK-SCSAIBSYSA-N	143.142	-0.260	0	50	ABAA	
CN(C)CCN1CCNCC1	19818808	LGDNSGSJKBIVFG-UHFFFAOYSA-N	157.261	-0.547	0	50	ABAA	in-vitro
C1CN(C2COC2)CCN1	23891114	AOYSLJHKVBSXRU-UHFFFAOYSA-N	142.202	-0.710	0	50	ABAA	in-vitro
O[C@@H]1CNC[C@H]1N1CCCC1	65356811	XNAZVRGJPIDDOQ-HTQZYQBOSA-N	156.229	-0.585	0	50	ABAA	
COC[C@]1(C(=O)O)CCCN1	160588831	QUQIHHCEASFDHL-ZETCQYMHSA-N	159.185	-0.160	0	50	ABAA	in-vitro
CC[C@H](N)[C@@]1(O)CCOC1	958527795	DRYXAMDKBAMSAT-NKWVEPMBSA-N	145.202	-0.125	0	50	ABAA	
CC[C@@H](N)C1(O)CNC1	958528373	QHXJDSXGCAANRD-RXMQYKEDSA-N	130.191	-0.942	0	50	ABAA	
N=C(N)n1cccn1	4217344	UCQFSGCWHRTMGG-UHFFFAOYSA-N	110.120	-0.375	0	50	ABAA	in-man
O=C(C1CCNCC1)N1CCOCC1	4253242	UVDVXQHUTBCRKT-UHFFFAOYSA-N	198.266	-0.155	0	50	ABAA	in-vitro
COC(=O)[C@H]1O[C@H]1C(=O)OC	14618968	KAGHUYFLGPUYKE-ZXZARUISSA-N	160.125	-0.900	0	50	ABAA	
CC(C)(O)CNN	37693458	ROEAMJDERQPMKO-UHFFFAOYSA-N	104.153	-0.779	0	50	ABAA	in-vitro
COc1nccc(CO)n1	39053281	OFHCOYAGHDEURU-UHFFFAOYSA-N	140.142	-0.023	0	50	ABAA	in-vitro
C[C@@]1(O)CNOC1	139811182	TWPGPTBIVFHGOA-SCSAIBSYSA-N	103.121	-0.728	0	50	ABAA	
COC(=O)[C@@]1(CO)CCCN1	215151907	QSZPPWBLNJFGIT-ZETCQYMHSA-N	159.185	-0.726	0	50	ABAA	
NC(=O)/C=C(/N)C(F)(F)F	219617300	RQPNIGIDASPUAM-OWOJBTEDSA-N	154.091	-0.123	0	50	ABAA	
O[C@@H]1CCC12CNC2	230823537	OOMIMZFFLZQKIU-RXMQYKEDSA-N	113.160	-0.269	0	50	ABAA	
CCOC(=O)Cn1nc(C)oc1=O	260828454	WKGPGGRUJUCEFQ-UHFFFAOYSA-N	186.167	-0.292	0	50	ABAA	
Nc1cc(=O)[nH]c(N2CCOCC2)n1	8017842	JJFFKGGLLRRJCL-UHFFFAOYSA-N	196.210	-0.811	0	50	ABAA	in-vitro
CCOC(=O)[C@@H](C)N	54954747	ROBXZHNBBCHEIQ-SCSAIBSYSA-N	117.148	-0.103	0	50	ABAA	in-vitro
CO[BH-](OC)OC	170153534	YKVRWFVUMYHBES-UHFFFAOYSA-N	104.922	-0.357	0	50	ABAA	
NC[C@H]1CCn2ncc(C(N)=O)c2C1	225429860	FOVWEAOIAPMQOX-LURJTMIESA-N	194.238	-0.497	0	50	ABAA	
C[C@H]1CN2C[C@@H](N)C[C@H]2CO1	1800410562	VKGJRNXDOKAGCA-FXQIFTODSA-N	156.229	-0.193	0	50	ABAA	
Nc1ccnnc1N	2023828	BXFLYXZXQZSHOZ-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	
CNc1cc[nH]c(=O)n1	5996616	PJKKQFAEFWCNAQ-UHFFFAOYSA-N	125.131	-0.188	0	50	ABAA	in-vitro
N[C@@H]1CCOC1=O	34781669	QJPWUUJVYOJNMH-GSVOUGTGSA-N	101.105	-0.739	0	50	ABAA	endogenous,in-man
O=C1COC2(CC2)CN1	91692863	ZCAHJGUQWHVUJE-UHFFFAOYSA-N	127.143	-0.335	0	50	ABAA	in-vitro
O=C1N[C@@H]2CCNC[C@H]2O1	205681984	JCJXPQUDQXMSLG-RFZPGFLSSA-N	142.158	-0.543	0	50	ABAA	
N=C(C[n+]1ccccc1)NO	1833232	OXRPPZNQYVMDEZ-UHFFFAOYSA-N	152.177	-0.070	0	50	ABAA	
N[C@@H](CF)C(=O)O	2008697	UYTSRQMXRROFPU-REOHCLBHSA-N	107.084	-0.632	0	50	ABAA	in-vitro
CC[C@@H]1NCCN(C)C1=O	19090516	TWMDADGNNMFROF-LURJTMIESA-N	142.202	-0.173	0	50	ABAA	in-vitro
NS(=O)(=O)[C@H]1CCCNC1	19489143	RYMQXPUHFWFSSQ-YFKPBYRVSA-N	164.230	-0.973	0	50	ABAA	in-vitro
C[C@@]1(C(N)=O)CCCNC1	62852736	LXKJHOANUGGQMU-SSDOTTSWSA-N	142.202	-0.139	0	50	ABAA	
CC1(C)NCC(=O)N1	104154912	QMANGYSBJSTGBE-UHFFFAOYSA-N	114.148	-0.558	0	50	ABAA	
CO[C@@H]1C[C@@H]2CNCCN2C1	108366699	ATHHKQMHRWUULC-HTQZYQBOSA-N	156.229	-0.321	0	50	ABAA	
CCOC(=O)[C@H]1NN=C(N)S1	238270983	QOOISGUUIQUJBX-VKHMYHEASA-N	175.213	-0.558	0	50	ABAA	
CC(C)OC[C@@H](N)[C@@]1(O)CCOC1	958528300	LXUZBAUMAUPFAB-RKDXNWHRSA-N	189.255	-0.110	0	50	ABAA	
O[C@@H]1CCNOC1	1535285872	OJMKDQVYTRQMJD-SCSAIBSYSA-N	103.121	-0.728	0	50	ABAA	
CCN1C[C@H](C(=O)O)CC1=O	4235119	BNPUQHZYYWBHSW-RXMQYKEDSA-N	157.169	-0.061	0	50	ABAA	in-vitro
NC(=O)c1cnc2sccn2c1=O	15085640	GBBQGNZTAXSGGH-UHFFFAOYSA-N	195.203	-0.145	0	50	ABAA	
CN(C)CCNN	19168470	XXYDEJAJDOABCE-UHFFFAOYSA-N	103.169	-0.989	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CNCC1=O	39088036	QXAZQNAFKUKXOL-RXMQYKEDSA-N	157.169	-0.662	0	50	ABAA	in-vitro
COC(=O)[C@]1(CN)C[C@@]12CCOC2	261001605	SUGCGZIAVKKJIF-RKDXNWHRSA-N	185.223	-0.085	0	50	ABAA	
COC(=O)c1ncnc(N)c1OC	299805607	WVBSKULOIAYZFS-UHFFFAOYSA-N	183.167	-0.146	0	50	ABAA	
FC1CNC1	2547826	WQYAZBFZFIUIPL-UHFFFAOYSA-N	75.086	-0.072	0	50	ABAA	in-vitro
CCn1cnc(N)n1	5957038	IBUMUBQOWFBTFU-UHFFFAOYSA-N	112.136	-0.120	0	50	ABAA	in-vitro
CN1CC[C@@H](C(=O)O)C1=O	100055500	LRQXSOWYUQJAOH-SCSAIBSYSA-N	143.142	-0.451	0	50	ABAA	in-vitro
O=CN1CCOCC1	388698	LCEDQNDDFOCWGG-UHFFFAOYSA-N	115.132	-0.525	0	50	ABAA	in-vitro
CC(C)C[C@H](NC(=O)CN)C(=O)O	1529368	DKEXFJVMVGETOO-LURJTMIESA-N	188.227	-0.439	0	50	ABAA	endogenous,in-man
CCOC(=O)C[C@H]1COCCN1	2527104	JEDBOPXFYYFSLI-ZETCQYMHSA-N	173.212	-0.072	0	50	ABAA	in-vitro
O=c1[nH]c2c(c(=O)[nH]1)CCCC2	3130142	DRLMXVMLMGPVRC-UHFFFAOYSA-N	166.180	-0.058	0	50	ABAA	in-vitro
NNc1ncc[nH]1	8628559	KRCJXGOZWLRNBO-UHFFFAOYSA-N	98.109	-0.305	0	50	ABAA	in-vitro
O=C(O)CCc1c[nH]c(=O)[nH]1	9193597	KBRYYKGFQBNWNF-UHFFFAOYSA-N	156.141	-0.280	0	50	ABAA	
CCN[C@@H]1CCNC1	22028694	OPCPWFHLFKAUEA-ZCFIWIBFSA-N	114.192	-0.042	0	50	ABAA	in-vitro
CC1(C)C(=O)NC(=S)NC1=O	22205363	SRVNDMUBUJPHFX-UHFFFAOYSA-N	172.209	-0.457	0	50	ABAA	
CCc1cc(=O)[nH]c(N)n1	30714364	QDSSWFSXBZSFQO-UHFFFAOYSA-N	139.158	-0.086	0	50	ABAA	in-vitro
CC(=O)N1CC[C@H](N)C1	42684328	QTFVAHXVSVHNQR-LURJTMIESA-N	128.175	-0.434	0	50	ABAA	in-vitro
OC[C@]1(O)CCCNCC1	67425242	MKPXURNJQSOPIP-ZETCQYMHSA-N	145.202	-0.517	0	50	ABAA	in-vitro
NC(=O)C1COC1	114800335	NJYYWQHQUOODDL-UHFFFAOYSA-N	101.105	-0.882	0	50	ABAA	
COC(=O)[C@@H]1NCc2c1cnn2C	1772801284	FCAQUQMDLKBHRU-SSDOTTSWSA-N	181.195	-0.263	0	50	ABAA	
O=C1OC[C@@H]2CCN[C@H]12	1857778300	WEEALEMHMXHIJO-WHFBIAKZSA-N	127.143	-0.479	0	50	ABAA	
Cc1cc(NCCN)n2ncnc2n1	21948887	DROUECPSPOUPDI-UHFFFAOYSA-N	192.226	-0.197	0	50	ABAA	
Cc1noc(C2=NNC(=O)CC2)n1	70451422	XPGWWEPQLYHARX-UHFFFAOYSA-N	180.167	-0.008	0	50	ABAA	
NC(=O)NC(=O)[C@H](O)c1ccccc1	71772951	RSZKCTBNYVRLDZ-SSDOTTSWSA-N	194.190	-0.085	0	50	ABAA	
Cn1ccc(NN)n1	86782780	GCQKCJXOYJFHJA-UHFFFAOYSA-N	112.136	-0.294	0	50	ABAA	in-vitro
O=C1CN2CC(F)(F)C[C@@H]2C(=O)N1	96028548	FRMLTAJPBIYSSO-SCSAIBSYSA-N	190.149	-0.648	0	50	ABAA	
CNCCN	19369296	KFIGICHILYTCJF-UHFFFAOYSA-N	74.127	-0.836	0	50	ABAA	in-vitro
C[C@H](C(=O)O)N1CCN(C)CC1	19822131	LZRLSYGKEOASIP-SSDOTTSWSA-N	172.228	-0.293	0	50	ABAA	in-vitro
Cc1onc(N)c1S(N)(=O)=O	170618879	JKXGTVLARLGPKA-UHFFFAOYSA-N	177.185	-0.787	0	50	ABAA	in-vitro
CO[C@@]1(C(=O)O)CCCNC1	212069331	FSFVPMNWRXWURG-ZETCQYMHSA-N	159.185	-0.160	0	50	ABAA	
COC(=O)[C@@H](N)C1=CCOCC1	214476144	KESGBJWJJIVEJP-ZETCQYMHSA-N	171.196	-0.167	0	50	ABAA	
NCc1ccsc1S(N)(=O)=O	713583463	DCWPOCAECDVEOW-UHFFFAOYSA-N	192.265	-0.146	0	50	ABAA	
CCC(=O)NCC(=O)O	1606052	WOMAZEJKVZLLFE-UHFFFAOYSA-N	131.131	-0.403	0	50	ABAA	endogenous,in-man
Nc1ncnc(N)c1NC=O	2558610	MVYUVUOSXNYQLL-UHFFFAOYSA-N	153.145	-0.791	0	50	ABAA	endogenous,in-man
CC(C)(CO)S(C)(=O)=O	3611111	VGTHOALDAXYSSP-UHFFFAOYSA-N	152.215	-0.198	0	50	ABAA	in-vitro
Cc1nn(C)cc1S(N)(=O)=O	13950189	FQQRVLUHFKWHRT-UHFFFAOYSA-N	175.213	-0.624	0	50	ABAA	in-vitro
CO[C@@H]1CCN[C@H](C(=O)O)C1	14506103	ABGLVXROVAEWNL-RITPCOANSA-N	159.185	-0.162	0	50	ABAA	in-vitro
C[C@H](CO)n1cncn1	33414652	DOCGNFWFMFMJGR-RXMQYKEDSA-N	127.147	-0.169	0	50	ABAA	in-vitro
CN1CCN(C)[C@@H](C(=O)O)C1	100057616	LPYACEXPSBVYAC-ZCFIWIBFSA-N	158.201	-0.683	0	50	ABAA	in-vitro
N[C@]1(C(=O)O)C[C@H](C(=O)O)C1	100114054	GGMYWPBNZXRMME-HSRNZHMGSA-N	159.141	-0.737	0	50	ABAA	
CCOC(=O)C(C)(N)C(=O)OCC	136724110	IPROINJJJLRTQV-UHFFFAOYSA-N	189.211	-0.170	0	50	ABAA	
C[C@@H](C(=O)O)n1cc(N)nn1	685952395	JHTSUAOAPANOBQ-VKHMYHEASA-N	156.145	-0.494	0	50	ABAA	
NC12CC(C(=O)O)(C1)C2	12506690	KISLXTLDZXDHNN-UHFFFAOYSA-N	127.143	-0.048	0	50	ABAA	
CC(=O)NCCCN	13511460	YFZBPSXRYCOKCW-UHFFFAOYSA-N	116.164	-0.529	0	50	ABAA	in-vitro
COC(=O)c1cc(N)ncn1	39057680	URSUGGQRGURMAM-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNCCCO1	42684282	NXIGDQYWERITIA-LURJTMIESA-N	159.185	-0.462	0	50	ABAA	in-vitro
NCCC[C@@](N)(C(=O)O)C(F)F	53022902	VLCYCQAOQCDTCN-LURJTMIESA-N	182.170	-0.228	0	50	ABAA	fda
CCN1CCNC(=O)[C@H]1C	81947177	OLGAHMATLDVOFE-ZCFIWIBFSA-N	142.202	-0.173	0	50	ABAA	in-vitro
COC[C@]1(C(=O)OC)CCNC1	145608800	CDHPYWUCTLWZFU-QMMMGPOBSA-N	173.212	-0.215	0	50	ABAA	in-vitro
CNC(=O)Cn1cnc(N)c1	685951029	BBQLIDLWOBTBAV-UHFFFAOYSA-N	154.173	-0.789	0	50	ABAA	
O=C(O)C[C@@H]1SC(=O)NC1=O	1292824	NYOCHSASHNVXRM-REOHCLBHSA-N	175.165	-0.187	0	50	ABAA	in-vitro
C[C@@H](N)C(=O)N1CCOCC1	19422770	SLVJYKCZTXDMFR-ZCFIWIBFSA-N	158.201	-0.808	0	50	ABAA	in-vitro
O=C1CC2(CCNCC2)N1	39947116	WEEQWFARSHIYOT-UHFFFAOYSA-N	140.186	-0.372	0	50	ABAA	in-vitro
O=C(O)C[C@@H]1Cn2nccc2NC1=O	49474047	KUJMUTIEYIGSRK-RXMQYKEDSA-N	195.178	-0.074	0	50	ABAA	
Nc1cnc2cc[nH]n2c1=O	100094144	JAHVYNKPYOEURI-UHFFFAOYSA-N	150.141	-0.395	0	50	ABAA	
C#CC[C@H]1OC(=O)[C@@H](C)OC1=O	167308834	RUCSPYCHQRRDIK-PHDIDXHHSA-N	168.148	-0.133	0	50	ABAA	
CN1C[C@H]2CNC[C@]2(CO)C1	307088201	SUJPKUUEKOHKEE-HTQZYQBOSA-N	156.229	-0.870	0	50	ABAA	
N=C(N)c1ccc[nH]c1=O	1442790	QZTKIXAQVKCAFG-UHFFFAOYSA-N	137.142	-0.341	0	50	ABAA	
C[S@@](=N)(=O)CC[C@H](N)C(=O)O	1529679	SXTAYKAGBXMACB-AQPAIEDISA-N	180.229	-0.535	0	50	ABAA	endogenous,in-man
C[C@H]1COCCN1	1601477	SFWWGMKXCYLZEG-YFKPBYRVSA-N	101.149	-0.005	0	50	ABAA	in-vitro
NCC1OCCO1	2512338	QXXRLUXAOFVOTE-UHFFFAOYSA-N	103.121	-0.682	0	50	ABAA	in-vitro
O=C(O)Cn1cccn1	3132236	LOSKNFQZTWYZHI-UHFFFAOYSA-N	126.115	-0.032	0	50	ABAA	biogenic,in-vitro
C[C@H](O)c1nnc([C@H](C)O)n1N	5369038	JOXDXBMIJJFJMN-IMJSIDKUSA-N	172.188	-0.902	0	50	ABAA	
NC(=O)/C=C\C(=O)O	12362022	FSQQTNAZHBEJLS-UPHRSURJSA-N	115.088	-0.888	0	50	ABAA	endogenous,in-vitro
CCC(=O)CN	13507202	QCWWEZIJUCPALZ-UHFFFAOYSA-N	87.122	-0.076	0	50	ABAA	in-vitro
CC[C@H](N)C(=O)OC	35186321	ZZWPOYPWQTUZDY-BYPYZUCNSA-N	117.148	-0.103	0	50	ABAA	in-vitro
O=C1N=CN=C2CNCC[C@@H]12	38538008	XFAWCWOVCBASHZ-RXMQYKEDSA-N	151.169	-0.395	0	50	ABAA	in-vitro
O[C@H]1C=CN=CN1	86003035	KEOROQRFISMXCH-BYPYZUCNSA-N	98.105	-0.550	0	50	ABAA	
C[C@@H](/C=C/C(=O)O)C(=O)C(=O)O	100038588	AZAMSTQBPOVYAK-ZPYNKGFJSA-N	172.136	-0.083	0	50	ABAA	
O[C@@H]1COC2(CNC2)C1	146299755	BBXJOPXVHFPVDD-YFKPBYRVSA-N	129.159	-0.890	0	50	ABAA	
OCn1cnc(Br)n1	217042098	WPLFYCKYTUCQAK-UHFFFAOYSA-N	177.989	-0.010	0	50	ABAA	
O=C(O)CC[C@@H]1NC(=O)NC1=O	112609	VWFWNXQAMGDPGG-VKHMYHEASA-N	172.140	-0.941	0	50	ABAA	endogenous,in-man
Cn1ccc(=O)n(C)c1=O	163290	JSDBKAHWADVXFU-UHFFFAOYSA-N	140.142	-0.916	0	50	ABAA	endogenous,in-man
NC(=O)[C@@H]1CC=CC[C@@H]1N	4262537	JXMUPIBGRUPBHN-RITPCOANSA-N	140.186	-0.235	0	50	ABAA	
O=C1CCCC(=O)NC(=S)N1	6760920	IVVDIFKHIDFMSE-UHFFFAOYSA-N	172.209	-0.312	0	50	ABAA	
CCS(=O)(=O)N1CCC(N)CC1	12505838	PCJDRCGDIIPPST-UHFFFAOYSA-N	192.284	-0.241	0	50	ABAA	in-vitro
Cn1cc(CN)ccc1=O	82522290	VEJGZLGNXFRQBP-UHFFFAOYSA-N	138.170	-0.156	0	50	ABAA	in-vitro
OC[C@@]12CNC[C@H]1C2	100501446	SEHVUORORNIEOB-PHDIDXHHSA-N	113.160	-0.412	0	50	ABAA	in-vitro
c1cn(C[C@@H]2CNCCO2)nn1	166177426	OQVKNUFHZYWIPE-ZETCQYMHSA-N	168.200	-0.734	0	50	ABAA	
CC1=NNC(=O)[C@H]1C[C@@H](C)O	238399871	FCLSMJBKGYMRDK-XINAWCOVSA-N	156.185	-0.121	0	50	ABAA	
COC(=O)[C@@H](C1CC1)S(N)(=O)=O	1772801266	DBPUIKGEWNUXNP-RXMQYKEDSA-N	193.224	-0.774	0	50	ABAA	
Cc1[nH]c(=O)[nH]c(=O)c1C=O	497338	VOXFLZILKSTBGC-UHFFFAOYSA-N	154.125	-0.816	0	50	ABAA	in-vitro
O[C@H]1CCOC1	4716350	XDPCNPCKDGQBAN-BYPYZUCNSA-N	88.106	-0.232	0	50	ABAA	in-vitro
N[C@@H](C[C@@H]1CCOC1)C(=O)O	49688644	OTUZUAJROYEUAS-WDSKDSINSA-N	159.185	-0.175	0	50	ABAA	in-vitro
COC[C@H](N)[C@@]1(O)CCSC1	958528525	PTHRLMNPSHVOMY-NKWVEPMBSA-N	177.269	-0.172	0	50	ABAA	
NS(=O)(=O)[C@H]1CNC2(CCC2)C1	1857783459	QJWPJOOTEFMXPJ-ZCFIWIBFSA-N	190.268	-0.441	0	50	ABAA	
O=C1CCC(C(=O)O)=NN1	153007	VUADWGRLHPTYPI-UHFFFAOYSA-N	142.114	-0.663	0	50	ABAA	in-vitro
Nc1nccnc1N	1724764	CAFSXVAFGILCCI-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
NC(=O)COC1CCNCC1	12359848	RRVXIYAMTFUTCH-UHFFFAOYSA-N	158.201	-0.760	0	50	ABAA	in-vitro
Nc1nccnc1C=O	34515336	OWUMNLRPYPXBIO-UHFFFAOYSA-N	123.115	-0.129	0	50	ABAA	in-vitro
CNC(=O)c1cc(N)[nH]n1	42383953	SKFJIVQTQUITHJ-UHFFFAOYSA-N	140.146	-0.649	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNC[C@H](C(=O)O)C1	72194239	OGVLHCBDMWXAEL-PHDIDXHHSA-N	187.195	-0.530	0	50	ABAA	in-vitro
C1CC2(CNC2)O1	82048396	ZPJGOWOMUISLPL-UHFFFAOYSA-N	99.133	-0.251	0	50	ABAA	in-vitro
C[C@H]1CCCN1C[C@H](O)CO	133731572	FXUMWWZELSQCKV-YUMQZZPRSA-N	159.229	-0.176	0	50	ABAA	
N[C@@H](Cc1nccc(O)n1)C(=O)O	139885201	PMCIWYPDCBJOCD-BYPYZUCNSA-N	183.167	-0.863	0	50	ABAA	
N=C(Cn1ccnn1)NO	1535645476	CHARWSDWMXTOBJ-UHFFFAOYSA-N	141.134	-0.766	0	50	ABAA	
Nc1cc[nH]c(=O)n1	895210	OPTASPLRGRRNAP-UHFFFAOYSA-N	111.104	-0.648	0	50	ABAA	endogenous,in-man
CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)O	1575506	LIWMQSWFLXEGMA-NTSWFWBYSA-N	188.227	-0.441	0	50	ABAA	endogenous,in-man
CCOC(=O)c1c[nH]c(=O)nc1N	1576893	GGHDCMZITFQXRE-UHFFFAOYSA-N	183.167	-0.471	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CNCCO1	4204042	FYCRNRZIEVLZDO-BYPYZUCNSA-N	131.131	-0.941	0	50	ABAA	in-vitro
CC[C@H](NC=O)C(=O)O	4764149	QAISXTKWTBOYAA-BYPYZUCNSA-N	131.131	-0.404	0	50	ABAA	
Nc1cc(=O)[nH]cc1C(=O)O	14982074	IBGMXBPYONRWJW-UHFFFAOYSA-N	154.125	-0.345	0	50	ABAA	
Cc1c(N)c(N)nn1C	32196607	XDAHPIIGQGPNAS-UHFFFAOYSA-N	126.163	-0.107	0	50	ABAA	
C1C[C@H](c2nn[nH]n2)CN1	51951638	VYQMPDFYNWSLGY-BYPYZUCNSA-N	139.162	-0.723	0	50	ABAA	in-vitro
COC[C@@H]1CNCCN(C)C1	141635707	LWVUAOZKJOFDKU-MRVPVSSYSA-N	158.245	-0.216	0	50	ABAA	
Nc1nc2ncnn2cc1C(=O)O	211735994	GYRUDVHIKRRINM-UHFFFAOYSA-N	179.139	-0.595	0	50	ABAA	
O=C1NC[C@H]2CCC[C@H]1N2	220241914	VVXUNOUFXNYZDB-PHDIDXHHSA-N	140.186	-0.373	0	50	ABAA	
N[C@@H]1C[C@H](O)C12CCOCC2	675050828	QAPDFUQUMJKSOX-RQJHMYQMSA-N	157.213	-0.125	0	50	ABAA	
CN1C(=O)NC2(CCC(N)CC2)C1=O	1857780474	JGSPMBYKHGSMDU-UHFFFAOYSA-N	197.238	-0.192	0	50	ABAA	
N=C(N)N1CCCC1	160882	PIGIRWPZTWLVLB-UHFFFAOYSA-N	113.164	-0.024	0	50	ABAA	in-vitro
C[C@H](F)[C@@H](N)C(=O)O	1556413	HJVQOHDATXHIJL-STHAYSLISA-N	121.111	-0.244	0	50	ABAA	in-vitro
NCCCCP(=O)(O)O	25695858	IDPXFPYGZRMMKZ-UHFFFAOYSA-N	153.118	-0.097	0	50	ABAA	in-vitro
N[C@H]1CC[C@H](O)C1	34266429	YHFYRVZIONNYSM-WHFBIAKZSA-N	101.149	-0.142	0	50	ABAA	in-vitro
NC[C@H]1CCO1	59709816	QDEFNAHLCTUWAH-SCSAIBSYSA-N	87.122	-0.266	0	50	ABAA	in-vitro
CN1CC[C@@H]1CN	95743003	QVSTZIIJZBVKNK-RXMQYKEDSA-N	100.165	-0.351	0	50	ABAA	
NCC(=O)N1CCCO1	164259580	NRDFNXRMQZOSLW-UHFFFAOYSA-N	130.147	-0.891	0	50	ABAA	
CCn1cc([C@H]2COCCN2)nn1	214304237	PJEOXMUJDNXTDR-MRVPVSSYSA-N	182.227	-0.041	0	50	ABAA	
COC[C@@H](N)[C@]1(O)CCCOC1	958527947	JCSQEDWBOMXSSJ-SFYZADRCSA-N	175.228	-0.498	0	50	ABAA	
O[C@]12CCNC[C@H]1COCC2	1857780477	JVHLTDDKTWEDOT-YUMQZZPRSA-N	157.213	-0.253	0	50	ABAA	
O=C(O)[C@H]1N[C@H](C(=O)O)CS1	3883775	DAXBISKSIDBYEU-HRFVKAFMSA-N	177.181	-0.813	0	50	ABAA	in-man
Cc1nn(C)c(C)[n+]1N	6816755	GFCDUOBNILQCEW-UHFFFAOYSA-N	127.171	-0.962	0	50	ABAA	
CN1C[C@H](c2n[nH]c(N)n2)CC1=O	72323970	DOXBGYKSORFFFI-SCSAIBSYSA-N	181.199	-0.667	0	50	ABAA	
O=C1C=C[C@@H](C(=O)O)N=N1	198676913	PNQHZHWNYKBGGH-VKHMYHEASA-N	140.098	-0.012	0	50	ABAA	in-vitro
C[C@@H]1N(O)[C@H](C(=O)O)N(O)C1(C)C	229880953	JBFPDHLWRMUSMI-WHFBIAKZSA-N	190.199	-0.040	0	50	ABAA	
OC12CC(O)(C1)C2	575441128	DOJPRLIAPQYYOX-UHFFFAOYSA-N	100.117	-0.354	0	50	ABAA	
NC[C@@H]1CCC(F)(F)C(=O)N1	1535054675	JXNNCCRFGWSDAU-BYPYZUCNSA-N	164.155	-0.141	0	50	ABAA	
COC(=O)C(C)(C(=O)OC)[C@@H](C)N	1857782905	AXJGDDGLPRTEIX-RXMQYKEDSA-N	189.211	-0.314	0	50	ABAA	
NC(=O)[C@H]1CCCNC1	404453	BVOCPVIXARZNQN-YFKPBYRVSA-N	128.175	-0.529	0	50	ABAA	in-vitro
CC[C@@H](N)C(=O)OC	35186322	ZZWPOYPWQTUZDY-SCSAIBSYSA-N	117.148	-0.103	0	50	ABAA	in-vitro
C[P@](=O)(O)CC[C@H](N)C(=O)ON	116199316	YOUAZHSMBVVSDI-BYPYZUCNSA-N	196.143	-0.979	0	50	ABAA	
CO[C@@H]1CCNC[C@@H]1C(=O)O	213779975	MVZVSBABUWKGOC-NTSWFWBYSA-N	159.185	-0.305	0	50	ABAA	
NC(=O)C[C@@H](N)C(F)(F)F	19795286	FUSSGZXYMBXVGS-UWTATZPHSA-N	156.107	-0.249	0	50	ABAA	in-vitro
O=C(NCC1CNC1)C1CC1	116655707	KVOKFNJPMFXEEX-UHFFFAOYSA-N	154.213	-0.268	0	50	ABAA	
COCn1nc(Cl)nc1C(N)=O	242522179	IKONRECKVKXBKP-UHFFFAOYSA-N	190.590	-0.366	0	50	ABAA	
CO[C@H]1CN[C@](C)(C(=O)O)C1	521399143	TYVCPOBAXSUEEH-VDTYLAMSSA-N	159.185	-0.162	0	50	ABAA	in-vitro
CC(C)OC[C@@H](N)C1(O)CNC1	958527560	CUJPDHQHRWYUGC-SSDOTTSWSA-N	174.244	-0.927	0	50	ABAA	
COC[C@H](N)C1(O)CCC1	958528518	PNDLFHFFZIPJHF-LURJTMIESA-N	145.202	-0.125	0	50	ABAA	
CO[C@@H]1[C@H](N)C[C@H]1O	1857783863	CCGKRTBGWNVYFW-UOWFLXDJSA-N	117.148	-0.907	0	50	ABAA	
O=C(O)CCC(=O)C(=O)O	1532519	KPGXRSRHYNQIFN-UHFFFAOYSA-N	146.098	-0.495	0	50	ABAA	endogenous,world
NC[C@@H]1CCCN(CCO)C1	4384301	MCPMDMYEWWAVSD-QMMMGPOBSA-N	158.245	-0.351	0	50	ABAA	in-vitro
CSc1nc2ncnc(N)n2n1	19093141	WRSUZSPLQCGVEU-UHFFFAOYSA-N	182.212	-0.177	0	50	ABAA	in-vitro
CC(=O)NC1CNC1	20445549	SXGRRNXWWIQUOO-UHFFFAOYSA-N	114.148	-0.906	0	50	ABAA	in-vitro
C[C@@H](NC(=O)CN)c1ncc[nH]1	125095302	ZPFGJSLCDSMPKW-RXMQYKEDSA-N	168.200	-0.454	0	50	ABAA	
CCOC(=O)[CH-]C=O	197688657	AKKAZIWNUNIPHV-UHFFFAOYSA-N	115.108	-0.047	0	50	ABAA	
Nc1nccc2nncn12	238700431	HVOVXNWEZWMGLZ-UHFFFAOYSA-N	135.130	-0.294	0	50	ABAA	
O=C(O)CNC(=O)c1ccncc1	206825	HKCLSDCBERVTCT-UHFFFAOYSA-N	180.163	-0.104	0	50	ABAA	endogenous,world
CS(=O)(=O)N1CCOCC1	399792	GVZKQMUSVBGSIZ-UHFFFAOYSA-N	165.214	-0.722	0	50	ABAA	in-vitro
NCCS(=O)(=O)NC1CC1	11584547	OCBRNYFPRWGYMS-UHFFFAOYSA-N	164.230	-0.973	0	50	ABAA	
Cc1[nH]oc(=O)c1CCN	12404860	ZHRKQUXAMSOWHS-UHFFFAOYSA-N	142.158	-0.222	0	50	ABAA	
COC(=O)c1cc(C)[nH]c(=O)n1	13469818	XRXYTRBZKWTFID-UHFFFAOYSA-N	168.152	-0.135	0	50	ABAA	in-vitro
CCOC(=O)[C@H](N)[C@@H]1CCOC1	37459949	SRJQMYIGTOXOGE-RNFRBKRXSA-N	173.212	-0.087	0	50	ABAA	in-vitro
COC(=O)[C@H](OC)C(C)=O	39275293	FIUDIMKYHJYCKY-RXMQYKEDSA-N	146.142	-0.237	0	50	ABAA	in-vitro
C[C@H]1NC[C@H]1C(=O)O	139104273	FOHVBSWLQDUYRK-QWWZWVQMSA-N	115.132	-0.321	0	50	ABAA	in-vitro
Nc1nonc1-c1nonc1N	1063399	SSPXCTGCUOBOBA-UHFFFAOYSA-N	168.116	-0.716	0	50	ABAA	
NCCCS(=O)(=O)O	1529636	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	139.176	-0.777	0	50	ABAA	endogenous,investigational
Cc1c(S(N)(=O)=O)cnn1C	13950193	UQWGJSMSRNAREF-UHFFFAOYSA-N	175.213	-0.624	0	50	ABAA	in-vitro
Oc1[nH]nc2c1CNCC2	25949909	AMUAVKXIRPMUBN-UHFFFAOYSA-N	139.158	-0.239	0	50	ABAA	in-vitro
FC1CN(C2CNC2)C1	72267100	GOHCCEMRDKHTIF-UHFFFAOYSA-N	130.166	-0.388	0	50	ABAA	in-vitro
COC(=O)c1cc2n(n1)CCNC2	238388544	INGFEERWGRIURH-UHFFFAOYSA-N	181.195	-0.227	0	50	ABAA	
O=C(O)[C@@H]1C[C@H](O)C[C@H](C(=O)O)C1	1536221804	FAXWWNPNOMJCBJ-FPFOFBBKSA-N	188.179	-0.067	0	50	ABAA	
CCOC(=O)C=O	1681280	DBPFRRFGLYGEJI-UHFFFAOYSA-N	102.089	-0.252	0	50	ABAA	in-vitro
CC(=O)O[C@@H]1CCS(=O)(=O)C1	4110761	UTZUEMAOIISGJH-ZCFIWIBFSA-N	178.209	-0.263	0	50	ABAA	
CC1(C)O[C@H]2[C@@H](O)O[C@H](CO)[C@H]2O1	5239599	OYYTWUSIDMJZCP-GBNDHIKLSA-N	190.195	-0.784	0	50	ABAA	in-vitro
CNCC1(CO)CCOCC1	19091449	FUPFUJODDCIJEG-UHFFFAOYSA-N	159.229	-0.005	0	50	ABAA	in-vitro
CCOCCNN	19171869	WIXMPDLXXXOPCB-UHFFFAOYSA-N	104.153	-0.514	0	50	ABAA	in-vitro
CS(=O)(=O)N1CC[C@@H]2O[C@@H]2CC1	43199306	FLFFGRLYKLOBNK-KNVOCYPGSA-N	191.252	-0.191	0	50	ABAA	
C[C@H](Cn1cncn1)Nn1cnnc1	67724045	BSJHVBWWSHOKFC-SSDOTTSWSA-N	193.214	-0.498	0	50	ABAA	
C[C@H]1OCC[C@@H]1NCCO	132936197	QXVIKVHWCDFMML-RQJHMYQMSA-N	145.202	-0.254	0	50	ABAA	in-vitro
C[C@H]1NC(=O)O[C@]12CCNC2	1772717031	ORPWDKQGGJOZCO-VDTYLAMSSA-N	156.185	-0.153	0	50	ABAA	
O=C(O)c1cn([C@H]2COCC2=O)nn1	1775954992	FOTCEWXVJUWXOL-YFKPBYRVSA-N	197.150	-0.883	0	50	ABAA	
S=C1N=CN[C@H]2N=CN[C@H]12	33487693	GLYGRBPLZURLDD-IUYQGCFVSA-N	154.198	-0.729	0	50	ABAA	in-vitro
COC(=O)[C@@H]1COCC1=O	34342764	FCUDJBUBWCJOLK-SCSAIBSYSA-N	144.126	-0.625	0	50	ABAA	
Cn1nc(N)cc1O	100003461	XARJRWUJVNCNKO-UHFFFAOYSA-N	113.120	-0.292	0	50	ABAA	
COC(=O)[C@]12CNC[C@@H]1C2	100855946	KODMVBNBYCYIFV-CAHLUQPWSA-N	141.170	-0.231	0	50	ABAA	
COC(=O)c1cnn(CC(=N)N)c1	1536221927	ZXAUBBZXBDINLB-UHFFFAOYSA-N	182.183	-0.394	0	50	ABAA	
CCCN1C[C@H](N)CC1=O	19090013	YDSUJYPZJPWCOL-ZCFIWIBFSA-N	142.202	-0.044	0	50	ABAA	in-vitro
CC(C)N1C[C@@H](N)CC1=O	19090016	GJVWZPJQVNYMHB-LURJTMIESA-N	142.202	-0.046	0	50	ABAA	in-vitro
CC(=O)N1C[C@H]2CC[C@H]1CN2	114500330	KDSHBMWELKMJAD-SFYZADRCSA-N	154.213	-0.031	0	50	ABAA	
O=Cc1ccc2c(c1)B(O)OC2	201306358	YLGANGBKLJIMCH-UHFFFAOYSA-N	161.953	-0.283	0	50	ABAA	
COC1(CO)COC1	257820758	DOLJKAPLHUHXSW-UHFFFAOYSA-N	118.132	-0.606	0	50	ABAA	
O=C(O)CCOCCC(=O)O	1584908	FOSIWKADJDNVMJ-UHFFFAOYSA-N	162.141	-0.048	0	50	ABAA	in-vitro
NC(=O)CCCC(N)=O	1615340	RCCYSVYHULFYHE-UHFFFAOYSA-N	130.147	-0.873	0	50	ABAA	
COCn1ncnc1N1CCNCC1	96032229	QZUOAWLTQDIRCL-UHFFFAOYSA-N	197.242	-0.708	0	50	ABAA	in-vitro
CC1(C)[C@@H]2C(=O)NC(=O)[C@H]21	100040479	DRMNZTFLOOSXIN-IMJSIDKUSA-N	139.154	-0.085	0	50	ABAA	in-vitro
O=C(O)CC[C@@H]1CNC(=O)N1	238643283	WGSARLXMHGAQDT-SCSAIBSYSA-N	158.157	-0.467	0	50	ABAA	
COC(=O)c1onc(N)c1C(N)=O	526059840	UDJXAOKSHPPZCF-UHFFFAOYSA-N	185.139	-0.858	0	50	ABAA	
O=S1(=O)NC[C@H](O)CC12CC2	1857783388	JRLGMALIFPVRHA-RXMQYKEDSA-N	177.225	-0.797	0	50	ABAA	
CN(C)S(=O)(=O)n1ccnc1	1862174	YRRWNBMOJMMXQY-UHFFFAOYSA-N	175.213	-0.462	0	50	ABAA	in-vitro
O=C(NCCO)c1ccn[nH]1	5126418	IAENCFCNHPYZEV-UHFFFAOYSA-N	155.157	-0.868	0	50	ABAA	
NC1(CCO)COC1	83428621	JTQCSLLDJIBJGP-UHFFFAOYSA-N	117.148	-0.904	0	50	ABAA	
C[C@@H](CO)[C@@H](C)O	393235	GNBPEYCZELNJMS-CRCLSJGQSA-N	104.149	-0.004	0	50	ABAA	
CO[C@H]1CS(=O)(=O)C[C@@H]1OC	1086377	OSDHRUQHPRZLJH-WDSKDSINSA-N	180.225	-0.555	0	50	ABAA	
O=C1C=C2C=C[C@@H](O)[C@H](O)[C@H]2O1	1565639	VXWUBYBAUIHOHG-DTLFHODZSA-N	168.148	-0.870	0	50	ABAA	biogenic,in-vitro
Cc1nn(C)cc1C(N)=O	3109276	WIRJLEWTAGZYMM-UHFFFAOYSA-N	139.158	-0.173	0	50	ABAA	
C[C@H](Cn1cncn1)C(=O)O	4502561	OVRXBUIJPGFSBE-RXMQYKEDSA-N	155.157	-0.001	0	50	ABAA	in-vitro
Nc1nc(=O)[nH]c(=S)[nH]1	19819667	UJGNCAQCZPMJQF-UHFFFAOYSA-N	144.159	-0.590	0	50	ABAA	
Nc1ccnc(N)c1N	40448583	APXBXAJWVZTKSE-UHFFFAOYSA-N	124.147	-0.172	0	50	ABAA	in-vitro
CS(=O)(=O)N1C[C@H]2O[C@@H]2C1	100644729	RCADBPVEUXADKB-RFZPGFLSSA-N	163.198	-0.971	0	50	ABAA	in-vitro
CNC(=O)[C@]1(COC)CCCN1	307449723	RDGPLOSFKOCUTM-MRVPVSSYSA-N	172.228	-0.499	0	50	ABAA	
COC(=O)c1cc(C)n(CCN)n1	1775955987	FFKTUZLKKRPADO-UHFFFAOYSA-N	183.211	-0.063	0	50	ABAA	
C[C@H](O)[C@@H](C)N	1759054	FERWBXLFSBWTDE-DMTCNVIQSA-N	89.138	-0.286	0	50	ABAA	
COC(=O)Cn1cc(N)cn1	19810522	BZXKIYODOVQMLF-UHFFFAOYSA-N	155.157	-0.362	0	50	ABAA	in-vitro
COC(=O)[C@H]1C(=O)NCC1(C)C	95725452	MGHKZGVMYAFOPO-RXMQYKEDSA-N	171.196	-0.068	0	50	ABAA	in-vitro
OC[C@@]1(F)CCNC1	118153847	RWOGZQDBFUFMSJ-RXMQYKEDSA-N	119.139	-0.320	0	50	ABAA	in-vitro
C=CC(=O)N1CC(=O)N(C)[C@H](C)C1	952880922	PKHMRSNMRKHNML-SSDOTTSWSA-N	182.223	-0.139	0	50	ABAA	
O=C(O)CN1C[C@H]2CC[C@H]1CN2	1875265825	ZGKGWAMUNAPNHO-RQJHMYQMSA-N	170.212	-0.493	0	50	ABAA	
NC(=O)[C@@H]1CCC[C@@H]1O	2516848	XLPNKXDLOYEHIM-UHNVWZDZSA-N	129.159	-0.367	0	50	ABAA	in-vitro
CCn1nc(C(=O)O)ccc1=O	2622138	YPGQZFBTZKRELK-UHFFFAOYSA-N	168.152	-0.039	0	50	ABAA	in-vitro
CC(C)NC(=O)CO	11638922	IJVSBMIEGLIRIA-UHFFFAOYSA-N	117.148	-0.497	0	50	ABAA	in-vitro
OC[C@H]1COCC2(CCNCC2)O1	1857783479	SOGLFLYFJHDFMI-QMMMGPOBSA-N	187.239	-0.484	0	50	ABAA	
COC(=O)CN(C)C=O	404095	YPHUWLXQOBCRNQ-UHFFFAOYSA-N	131.131	-0.752	0	50	ABAA	
O=C(O)c1nccnc1C(=O)O	3860696	ZUCRGHABDDWQPY-UHFFFAOYSA-N	168.108	-0.127	0	50	ABAA	
N=C1NC(=O)C[C@@H](C(=O)O)S1	3905141	VVWUMKXFIHHFOT-REOHCLBHSA-N	174.181	-0.373	0	50	ABAA	in-vitro
CN1CC[C@@H](N)CC1=O	20442882	LWTXSDPDYITAAF-RXMQYKEDSA-N	128.175	-0.434	0	50	ABAA	in-vitro
OC[C@H]1CCNC[C@H]1F	95628894	UGVSTHXRRQMAJG-PHDIDXHHSA-N	133.166	-0.074	0	50	ABAA	in-vitro
C1N[C@H]2CO[C@H]1C2	100009827	DIQOUXNTSMWQSA-UHNVWZDZSA-N	99.133	-0.253	0	50	ABAA	
CC(=O)[C@@H]1COC(=O)C1=O	101369926	NILJTCCLWYQQST-BYPYZUCNSA-N	142.110	-0.683	0	50	ABAA	
O=C1NCC[C@@H]1C1(O)CCOCC1	253393814	CFDFXFORLGTQCQ-ZETCQYMHSA-N	185.223	-0.336	0	50	ABAA	
CN(C)C/C=C/C(=O)N1CCNCC1	585661715	RFEODEILTMQEAI-ONEGZZNKSA-N	197.282	-0.464	0	50	ABAA	
C[C@H](C(=O)O)n1cc(N)nn1	685952394	JHTSUAOAPANOBQ-GSVOUGTGSA-N	156.145	-0.494	0	50	ABAA	
CC(C)[C@@]1(N)CCNC1=O	1875337329	RHKJOXPUOBMWLV-ZETCQYMHSA-N	142.202	-0.140	0	50	ABAA	
N=C(N)c1cnccn1	1442804	CEEVRMDYKKNRAW-UHFFFAOYSA-N	122.131	-0.239	0	50	ABAA	in-vitro
CN(C)CCCNC=O	1575585	WFBDWTZOYPUBQZ-UHFFFAOYSA-N	130.191	-0.316	0	50	ABAA	
NS(=O)(=O)c1cccnc1	1661166	NKFLEFWUYAUDJV-UHFFFAOYSA-N	158.182	-0.271	0	50	ABAA	in-vitro
CC(C)[C@](O)(CC(=O)O)C(N)=O	5285137	AUHDCMCBPHPEBZ-SSDOTTSWSA-N	175.184	-0.667	0	50	ABAA	
CN1CCC(NCC(=O)O)CC1	19735436	IGLKNWNXIUIHEG-UHFFFAOYSA-N	172.228	-0.245	0	50	ABAA	in-vitro
NS(=O)(=O)c1ccncc1	39218333	XFIUZEAHIJGTTB-UHFFFAOYSA-N	158.182	-0.271	0	50	ABAA	in-vitro
N[C@@H](CO)C(F)(F)F	68576983	SGTSVIYDHWMNGL-REOHCLBHSA-N	129.081	-0.132	0	50	ABAA	in-vitro
NC(=O)[C@H]1CC[C@H](C(N)=O)C1	114641797	XXYUQCRBRUNRET-WHFBIAKZSA-N	156.185	-0.627	0	50	ABAA	
CNC(=O)NC1CCN(C(C)=O)CC1	204267639	XAPKLUSRVIKVSU-UHFFFAOYSA-N	199.254	-0.074	0	50	ABAA	
C[C@@H]1CN(C)C[C@@H](C(=O)O)O1	251638844	IYZPBYMVNRKYGI-RITPCOANSA-N	159.185	-0.210	0	50	ABAA	
OC[C@H]1C[C@H]2CNC[C@H]2O1	307556938	JZNOGSSWLBJOSW-RRKCRQDMSA-N	143.186	-0.644	0	50	ABAA	
O=C(O)[C@]12CCCN1C[C@@H](O)C2	1875307490	NMORVEDBGXFGRD-POYBYMJQSA-N	171.196	-0.330	0	50	ABAA	
C[C@H](O)[C@H](C)[C@@H](N)C(=O)O	14419737	OSCCDBFHNMXNME-VAYJURFESA-N	147.174	-0.585	0	50	ABAA	endogenous,in-man
CCN1CCNCC1	19230111	WGCYRFWNGRMRJA-UHFFFAOYSA-N	114.192	-0.089	0	50	ABAA	in-vitro
C[C@H]1OCC1=O	83428625	NOVNNMPBRZQLHL-GSVOUGTGSA-N	86.090	-0.026	0	50	ABAA	in-vitro
N[C@H]1C[C@@H](N)C1	102237416	UYLSVYARXBFEKV-JPYJGEKTSA-N	86.138	-0.565	0	50	ABAA	
C[C@]1(C[C@H]2CCCN2)NC(=O)NC1=O	217455725	KLQZPAVZGUJVAF-HZGVNTEJSA-N	197.238	-0.273	0	50	ABAA	
O=C1NC[C@H](O)n2nccc21	409422258	ZVVXYYDTVFOPLQ-YFKPBYRVSA-N	153.141	-0.883	0	50	ABAA	
C[C@H](O)CNC[C@H](C)O	157560	LVTYICIALWPMFW-WDSKDSINSA-N	133.191	-0.662	0	50	ABAA	in-man
OCCN1CCNC1=S	1845520	AFEITPOSEVENMK-UHFFFAOYSA-N	146.215	-0.831	0	50	ABAA	in-vitro
N=c1n(N)c2ccccc2n1CCO	4663545	WGKATULZPSXANK-UHFFFAOYSA-N	192.222	-0.372	0	50	ABAA	
Nc1nnc(CC(=O)O)s1	4954623	SJDNCVUWFRSPJC-UHFFFAOYSA-N	159.170	-0.253	0	50	ABAA	in-vitro
CC(C)C(=O)NCC(=O)O	11888589	DCICDMMXFIELDF-UHFFFAOYSA-N	145.158	-0.157	0	50	ABAA	endogenous,in-man
CO[C@@H]1CNC[C@H]1OC	34364342	CROOPTGQTSCWCM-PHDIDXHHSA-N	131.175	-0.380	0	50	ABAA	
Nc1ncc(CCCO)cn1	66322543	WMEFWFJFVFFUTA-UHFFFAOYSA-N	153.185	-0.016	0	50	ABAA	in-vitro
NC1CC(CO)(CO)C1	72267041	ZGAVNCNNYZDUIW-UHFFFAOYSA-N	131.175	-0.922	0	50	ABAA	in-vitro
O[C@H]1COC2(CNC2)C1	146299963	BBXJOPXVHFPVDD-RXMQYKEDSA-N	129.159	-0.890	0	50	ABAA	
NCCN1CC(F)(F)C1	409423103	LNUROOUMAJXKDK-UHFFFAOYSA-N	136.145	-0.104	0	50	ABAA	
COC[C@H](N)[C@@]1(O)CCCOC1	958527946	JCSQEDWBOMXSSJ-JGVFFNPUSA-N	175.228	-0.498	0	50	ABAA	
C[C@H]1NC(=O)O[C@@]12CCNC2	1772717030	ORPWDKQGGJOZCO-IYSWYEEDSA-N	156.185	-0.153	0	50	ABAA	
C[C@@H]1CCN[C@@H]2C(=O)NC[C@@H]21	1775955540	CDQYHMRHMXOXPD-QYNIQEEDSA-N	154.213	-0.270	0	50	ABAA	
CCN(CC)C(=O)CO	403330	RZCCQWOCSZOHMQ-UHFFFAOYSA-N	131.175	-0.153	0	50	ABAA	in-vitro
Cn1cc[n+](C)c1	1704500	HVVRUQBMAZRKPJ-UHFFFAOYSA-N	97.141	-0.150	0	50	ABAA	in-vitro
CC1(C)S(=O)(=O)CCS1(=O)=O	2173760	QAPDWHRZKNHDJH-UHFFFAOYSA-N	198.265	-0.434	0	50	ABAA	
CCOC(=O)c1nnc(N)o1	2576102	JZSBFOOEPYPCPW-UHFFFAOYSA-N	157.129	-0.172	0	50	ABAA	in-vitro
CCOC(=O)C(=O)NCCOC	5592102	GTDYYZVXVKJQFK-UHFFFAOYSA-N	175.184	-0.688	0	50	ABAA	
CC(C)(C(=O)O)[C@H](O)C(=O)O	6762072	KSAIICDEQGEQBK-GSVOUGTGSA-N	162.141	-0.457	0	50	ABAA	
CN(C)C(N(C)C)N(C)C	19324737	MUMVIYLVHVCYGI-UHFFFAOYSA-N	145.250	-0.045	0	50	ABAA	
CN(C)C[C@]1(CO)CCCNC1	67425147	WAZPGEFNWMLEJN-VIFPVBQESA-N	172.272	-0.090	0	50	ABAA	in-vitro
O=C(O)[C@@H]1NC[C@@H]2C[C@H]21	100051485	JBDOTWVUXVXVDR-VPENINKCSA-N	127.143	-0.321	0	50	ABAA	in-vitro
O[C@H]1CC2(CCNCC2)OC[C@H]1O	1857780487	KFNOKVWBJSBHIG-JGVFFNPUSA-N	187.239	-0.749	0	50	ABAA	
O=C(O)c1cnn([C@@H]2CCOC2)n1	1875357952	CXXNBEOIZPJLBT-RXMQYKEDSA-N	183.167	-0.062	0	50	ABAA	
OC[C@H](O)CN1CCCCC1	407025	MECNWXGGNCJFQJ-MRVPVSSYSA-N	159.229	-0.175	0	50	ABAA	
O=C(O)Cn1cncn1	2168219	RXDBSQXFIWBJSR-UHFFFAOYSA-N	127.103	-0.637	0	50	ABAA	biogenic,in-vitro
CC(=O)O[C@@H]1CC(=O)N1	4521093	OEYMQQDJCUHKQS-RXMQYKEDSA-N	129.115	-0.605	0	50	ABAA	in-vitro
COCC(=O)N1CCNCC1	21954648	YXPHKMZYEBWDQO-UHFFFAOYSA-N	158.201	-0.935	0	50	ABAA	
C[C@H]1NCCN[C@@H]1C	22033493	COWPTMLRSANSMQ-PHDIDXHHSA-N	114.192	-0.044	0	50	ABAA	in-vitro
CN(C1CNC1)C1COC1	23887053	NQAZWQTURNLSRZ-UHFFFAOYSA-N	142.202	-0.711	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CCCNC1=O	39218874	HQSIETYOWKHBCH-SCSAIBSYSA-N	143.142	-0.403	0	50	ABAA	in-vitro
O=C(O)c1cc(C2CNC2)[nH]n1	675050803	MVRVVUKHRBPZMT-UHFFFAOYSA-N	167.168	-0.205	0	50	ABAA	
O=C(O)[C@@H]1COC2(CNC2)C1	950757319	SYYWGSGPWFJYEG-YFKPBYRVSA-N	157.169	-0.551	0	50	ABAA	
CC1(C)CC(=O)N[C@@H]1CN	1535421267	VCEGWUKOJZZHAV-RXMQYKEDSA-N	142.202	-0.140	0	50	ABAA	
O[C@@H]1[C@H](O)C[C@H]2CN[C@@H]1C2	1775955737	WGIWBLBBLBSMJZ-WNJXEPBRSA-N	143.186	-0.910	0	50	ABAA	
OC[C@@]12CC[C@@](CO)(O1)[C@H]1CNC[C@@H]12	1857780582	URCYDKLKEWOHCF-AATLWQCWSA-N	199.250	-0.892	0	50	ABAA	
C[C@]1(CN)COC(=O)C1	1857787209	QGLOBPRXILDVBX-LURJTMIESA-N	129.159	-0.102	0	50	ABAA	
CS(C)=O	5224188	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	78.136	-0.005	0	50	ABAA	fda
Cc1cc(=O)[nH]c(NN)n1	18127634	RFKCQKWRFAJRPY-UHFFFAOYSA-N	140.146	-0.636	0	50	ABAA	in-vitro
Cc1cc(=O)[nH]c(CCN)n1	19089245	YRDIWJBCSODJQY-UHFFFAOYSA-N	153.185	-0.420	0	50	ABAA	in-vitro
C1CCN(CCN2CCNCC2)C1	19702429	UXHZIFKPLFIPSX-UHFFFAOYSA-N	183.299	-0.013	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CCCC[C@H]1N	22164260	DXNKJRKPVQVDJW-PHDIDXHHSA-N	142.202	-0.011	0	50	ABAA	in-vitro
N[C@@]1(C(=O)O)CC1(F)F	39083013	GUHVJYNNYXSCSR-GSVOUGTGSA-N	137.085	-0.193	0	50	ABAA	
C[C@]1(C2CCNCC2)NC(=O)NC1=O	67817642	PUMKMANHZZWGMY-SECBINFHSA-N	197.238	-0.416	0	50	ABAA	in-vitro
COC(=O)C1(N)CCOCC1	95202021	AZFBPYNPITWILD-UHFFFAOYSA-N	159.185	-0.333	0	50	ABAA	in-vitro
CC(=O)Nc1cnc2n1CCNC2	306324992	RAFFBGVADRYFES-UHFFFAOYSA-N	180.211	-0.055	0	50	ABAA	
O=C(c1c[nH]c(=O)cn1)N1CC=CC1	1147613698	RGRDPQDDVWMORC-UHFFFAOYSA-N	191.190	-0.218	0	50	ABAA	
Cc1[nH]n(C)c(=O)c1CCO	1384365	KAIKGPHUWGZNMW-UHFFFAOYSA-N	156.185	-0.443	0	50	ABAA	in-vitro
NC(=S)c1ncon1	1510546	XSQHJTHMNXYPPY-UHFFFAOYSA-N	129.144	-0.296	0	50	ABAA	in-vitro
CC(=O)OC[C@@H](CO)OC(C)=O	2015944	UXDDRFCJKNROTO-SSDOTTSWSA-N	176.168	-0.527	0	50	ABAA	endogenous,in-man
O=C(O)[C@@H]1CNC[C@H](O)C1	4202624	OKNUJKFLEDJRTR-CRCLSJGQSA-N	145.158	-0.959	0	50	ABAA	in-vitro
CCOC(=O)C[C@H](N)C(=O)O	4557436	KALSWOYBXAHEKF-BYPYZUCNSA-N	161.157	-0.649	0	50	ABAA	
CNC(=O)N1CCC(C(N)=O)CC1	9875547	OBYCFKCAIRACAQ-UHFFFAOYSA-N	185.227	-0.477	0	50	ABAA	
NC(=O)[C@H]1CCC[C@H]1O	39284318	XLPNKXDLOYEHIM-CRCLSJGQSA-N	129.159	-0.367	0	50	ABAA	
Cn1nnc2c1NCC[C@@H]2C(=O)O	170619272	JFQNURHEPZHBEY-BYPYZUCNSA-N	182.183	-0.201	0	50	ABAA	
C1COB(B2OCCCO2)OC1	196874790	FOGDFVUQHQEIPV-UHFFFAOYSA-N	169.782	-0.085	0	50	ABAA	
N=c1scnn1N	334138675	FJYMWFFCCFOOMN-UHFFFAOYSA-N	116.149	-0.862	0	50	ABAA	
O=C1CCS(=O)(=O)CC1	1621344	XFMQGQAAHOGFQS-UHFFFAOYSA-N	148.183	-0.236	0	50	ABAA	in-vitro
NN1CCSCC1	39257657	IAFSUZIBZMPMPK-UHFFFAOYSA-N	118.205	-0.091	0	50	ABAA	
Cc1nc2c(c(=O)n1C)CNC2	49584890	CXJSIFQTPYTLDQ-UHFFFAOYSA-N	165.196	-0.308	0	50	ABAA	
COC(=O)[C@@H]1NCCc2nc[nH]c21	95221247	FZPHSUBVENHRPC-SSDOTTSWSA-N	181.195	-0.231	0	50	ABAA	in-vitro
COC(=O)[C@]12CNC[C@H]1C2	95532016	KODMVBNBYCYIFV-IYSWYEEDSA-N	141.170	-0.231	0	50	ABAA	
O=C(O)c1cnn2c1OC[C@@H](O)C2	256052586	NXTQIIKFYZZFAR-BYPYZUCNSA-N	184.151	-0.665	0	50	ABAA	
C[C@@]1(CO)C[C@H](O)CN1	521399308	DGVZHQWAYUDJNR-WDSKDSINSA-N	131.175	-0.908	0	50	ABAA	
N[C@@H]1C[C@H](O)[C@H]1CC(=O)O	1857780552	QNHIHDNLBVCCHZ-LMVFSUKVSA-N	145.158	-0.831	0	50	ABAA	
NC(=O)[C@@H]1CCCNC1	404452	BVOCPVIXARZNQN-RXMQYKEDSA-N	128.175	-0.529	0	50	ABAA	in-vitro
CSCC[C@@H](NC(C)=O)C(N)=O	2165895	AJQATZBTQNYZFO-ZCFIWIBFSA-N	190.268	-0.271	0	50	ABAA	
Nc1cccc(S(N)(=O)=O)c1	3874012	JPVKCHIPRSQDKL-UHFFFAOYSA-N	172.209	-0.084	0	50	ABAA	in-vivo
NS(=O)(=O)c1ccc(C(=O)O)o1	8731895	TWICVBFROQJBSY-UHFFFAOYSA-N	191.164	-0.375	0	50	ABAA	in-vitro
CS(=O)(=O)c1nsc(N)n1	16952001	SDVSFIIUUOAWLS-UHFFFAOYSA-N	179.226	-0.476	0	50	ABAA	in-vitro
O=S1(=O)N[C@@H]2[C@@H](O)[C@H]3C[C@H]2[C@H]1C3	334163875	RTOLTDXLIOHDMG-ZYNSJIGGSA-N	189.236	-0.943	0	50	ABAA	
CC(C)N1CCN2C(=O)[C@@H](N)C[C@H]2C1	521398826	HBGJWZCEJVGKGP-IUCAKERBSA-N	197.282	-0.361	0	50	ABAA	
Cn1cncc1C[C@H](N)C(=O)O	895514	JDHILDINMRGULE-LURJTMIESA-N	169.184	-0.626	0	50	ABAA	endogenous,in-man
O=c1ccnc[nH]1	18081263	DNCYBUMDUBHIJZ-UHFFFAOYSA-N	96.089	-0.230	0	50	ABAA	in-vitro
Cc1nn(CCO)cc1C=O	19091097	QUSLPCAYDROTTE-UHFFFAOYSA-N	154.169	-0.004	0	50	ABAA	in-vitro
CN(C)C(=O)[C@@H]1CNCCO1	19686004	BLBLRJCALSOJFU-LURJTMIESA-N	158.201	-0.937	0	50	ABAA	in-vitro
CCN1C[C@H](N)[C@@H](OC)C1	33414629	CRPGYVVKMKSHJT-BQBZGAKWSA-N	144.218	-0.336	0	50	ABAA	
C[C@@H]1OCC[C@H]1NCCO	132936051	QXVIKVHWCDFMML-NKWVEPMBSA-N	145.202	-0.254	0	50	ABAA	in-vitro
O=C(O)c1cncc2[nH]c(=O)[nH]c12	213603076	PXMRQJDLXFNOPT-UHFFFAOYSA-N	179.135	-0.051	0	50	ABAA	
O=C1CS(=O)(=O)N2CCCC[C@@H]12	1857779469	WSOVXOYOGYNWOX-LURJTMIESA-N	189.236	-0.247	0	50	ABAA	
O=c1[nH]c(O)nc2nccnc12	155664	UYEUUXMDVNYCAM-UHFFFAOYSA-N	164.124	-0.581	0	50	ABAA	endogenous,in-vitro
O=C(O)CC(=O)CC(=O)O	388410	OXTNCQMOKLOUAM-UHFFFAOYSA-N	146.098	-0.495	0	50	ABAA	endogenous,in-man
CS(=O)(=O)n1ccnc1	2560514	ZBHRCOWHFHJZFP-UHFFFAOYSA-N	146.171	-0.309	0	50	ABAA	
C[C@@H](CO)CN1CCOCC1	12383499	YZQLKGGGHTXJDE-MRVPVSSYSA-N	159.229	-0.053	0	50	ABAA	in-vitro
CCNN	38141551	WHRIKZCFRVTHJH-UHFFFAOYSA-N	60.100	-0.530	0	50	ABAA	in-vitro
Nc1n[nH]c2c1CCNC2=O	238613526	NVCHJTITAYIUHA-UHFFFAOYSA-N	152.157	-0.722	0	50	ABAA	
CNCCOC	1720743	KOHBEDRJXKOYHL-UHFFFAOYSA-N	89.138	-0.148	0	50	ABAA	in-vitro
C[C@@H](N)[C@@H](C)O	1759051	FERWBXLFSBWTDE-QWWZWVQMSA-N	89.138	-0.286	0	50	ABAA	
CCCC[C@@H](NC(=O)CN)C(=O)O	2121192	XVUIZOUTLADVIH-ZCFIWIBFSA-N	188.227	-0.295	0	50	ABAA	biogenic,in-vitro
COC(=O)CC(N)=S	19413977	DVXKSWIBOSXJRV-UHFFFAOYSA-N	133.172	-0.164	0	50	ABAA	in-vitro
C1CN2CC[C@H](C2)N1	20418085	KYCAEEFYFFBAAP-ZCFIWIBFSA-N	112.176	-0.336	0	50	ABAA	
Nc1c(O)cccc1S(N)(=O)=O	114283090	ONLRYPLDOJHXME-UHFFFAOYSA-N	188.208	-0.378	0	50	ABAA	in-vitro
O=C(O)C1[C@H]2OCCO[C@H]12	138430062	GVCULNSDAKKDQD-RFZPGFLSSA-N	144.126	-0.515	0	50	ABAA	
CC(=O)N1CCO[C@@H](CN)C1	11887037	WEOXBHHRWCGBAA-ZETCQYMHSA-N	158.201	-0.808	0	50	ABAA	
NC(=O)[C@H]1CCC[C@@H](N)C1	12506717	FNMALDXUUZQFPN-NTSWFWBYSA-N	142.202	-0.011	0	50	ABAA	in-vitro
OC[C@H]1CC[C@H](CO)N1	34277876	ITNFYTQOVXXQNN-PHDIDXHHSA-N	131.175	-0.908	0	50	ABAA	in-vitro
Cn1nncc1C(=O)O	62298114	LQNKEDJEXCZEBP-UHFFFAOYSA-N	127.103	-0.487	0	50	ABAA	
NCC1(CC(N)=O)CC1	215250427	HVLMPZKZNIVYOE-UHFFFAOYSA-N	128.175	-0.399	0	50	ABAA	
N[C@H](C1CC1)[C@@]1(O)CCOC1	958528869	XGMUOPBSULUKNA-HTQZYQBOSA-N	157.213	-0.125	0	50	ABAA	
CC1(C)[C@H](O)C[C@]1(N)C(=O)O	1857780059	FFLRWPARLVUGPT-FBCQKBJTSA-N	159.185	-0.441	0	50	ABAA	
CC[C@@]1(C)NC(=O)NC1=O	160461	VSJRBQDMBFFHMC-ZCFIWIBFSA-N	142.158	-0.006	0	50	ABAA	
CCn1ccc(=O)[nH]c1=O	399538	KPLDRYODCDLNHB-UHFFFAOYSA-N	140.142	-0.444	0	50	ABAA	
NCCN1C(=O)CSC1=O	966761	PSJIYWXYXJTRRY-UHFFFAOYSA-N	160.198	-0.360	0	50	ABAA	in-vitro
CNCCO	1691361	OPKOKAMJFNKNAS-UHFFFAOYSA-N	75.111	-0.802	0	50	ABAA	in-vitro
O=C1CC[C@H](C(=O)O)N1	3598262	ODHCTXKNWHHXJC-GSVOUGTGSA-N	129.115	-0.650	0	50	ABAA	endogenous,in-man
Cc1n[nH]c(C(=O)O)c1N	5544115	AYMPVHVKBHXODP-UHFFFAOYSA-N	141.130	-0.001	0	50	ABAA	in-vitro
COC(=O)CSc1n[nH]c(N)n1	5577500	HEYJPGQZYQRXFW-UHFFFAOYSA-N	188.212	-0.348	0	50	ABAA	
CN1CC[C@@H](N)C1	19737036	UNHOPMIDKWXFMF-RXMQYKEDSA-N	100.165	-0.351	0	50	ABAA	in-vitro
O[C@@H]1CCNC[C@H]1F	95743147	BZSUXEBLJMWFSV-RFZPGFLSSA-N	119.139	-0.321	0	50	ABAA	
C#C[C@H]1COCCN1	144729315	HHTVRKZYEXOZHN-LURJTMIESA-N	111.144	-0.392	0	50	ABAA	
NCC1[C@H]2OCCO[C@H]12	146827903	SGESIQXCZHNBNR-PHDIDXHHSA-N	129.159	-0.641	0	50	ABAA	
O=C1CN[C@H]([C@H]2CCCNC2)CN1	669378972	QVXSCKSOKXLINX-YUMQZZPRSA-N	183.255	-0.926	0	50	ABAA	
CN1CCCC[C@H](N)C1=O	12650501	GSUTYTQBQFQORF-LURJTMIESA-N	142.202	-0.044	0	50	ABAA	
CN(CC(=O)O)C(=N)O	40165548	SREKYKXYSQMOIB-UHFFFAOYSA-N	132.119	-0.504	0	50	ABAA	endogenous,in-man
Cc1cc(=O)n(CC(=O)O)nc1C	59270627	AOJREGLGFIIAOD-UHFFFAOYSA-N	182.179	-0.055	0	50	ABAA	in-vitro
OC[C@]12CNC[C@H]1CCOC2	238694227	RFJNRBOVZLXNDZ-SFYZADRCSA-N	157.213	-0.395	0	50	ABAA	
N[C@@H]1CCN(CCF)C1=O	306262794	ZOZCGEODFVQJLE-RXMQYKEDSA-N	146.165	-0.485	0	50	ABAA	
C[C@H](O)CO	895316	DNIAPMSPPWPWGF-VKHMYHEASA-N	76.095	-0.641	0	50	ABAA	endogenous,fda
O=C1NC(=O)c2nccnc21	1701956	UGAIORBQCJKREN-UHFFFAOYSA-N	149.109	-0.640	0	50	ABAA	in-vitro
COC(=O)[C@@H](NC=O)C(C)C	14827224	APFAFWGOCRMGOD-LURJTMIESA-N	159.185	-0.070	0	50	ABAA	
c1ncn(CCN2CCNCC2)n1	23093727	VNVDCISKBZNFOP-UHFFFAOYSA-N	181.243	-0.817	0	50	ABAA	in-vitro
COC(=O)Cn1ncccc1=O	40546416	FPTIMYCGSXSUQO-UHFFFAOYSA-N	168.152	-0.584	0	50	ABAA	
CCOC(=O)[C@H]1COCCN1	44560000	WQOAAQVACAHQMK-ZCFIWIBFSA-N	159.185	-0.462	0	50	ABAA	in-vitro
COC1CNCCCNC1	238382070	FTWKHCWZERPVHL-UHFFFAOYSA-N	144.218	-0.416	0	50	ABAA	in-vitro
O=C(O)[C@@H]1COC2(CCC2)CN1	575568368	CNQRQHZLLYHFBF-LURJTMIESA-N	171.196	-0.018	0	50	ABAA	
N[C@@H](C1CCOCC1)C1(O)COC1	958527820	FHPVBNJIISWXJA-QMMMGPOBSA-N	187.239	-0.498	0	50	ABAA	
CS(=O)(=O)[C@@H](CN)C1CC1	1857783678	PMYUURJHEXVOIB-LURJTMIESA-N	163.242	-0.232	0	50	ABAA	
CN(C)C(=O)N1CCNCC1	106329	XMFYMWXCIWIHAC-UHFFFAOYSA-N	157.217	-0.427	0	50	ABAA	in-vitro
C[C@](O)(CC(=O)O)C(=O)O	389529	XFTRTWQBIOMVPK-YFKPBYRVSA-N	148.114	-0.703	0	50	ABAA	in-man,metabolite
O=C(O)[C@H]1NCCS1	2001726	ULSZVNJBVJWEJE-VKHMYHEASA-N	133.172	-0.267	0	50	ABAA	biogenic,in-vitro
O=C1NC[C@@H]2CCN[C@H]12	95742603	OWUKCNLPZKSUSF-WHFBIAKZSA-N	126.159	-0.906	0	50	ABAA	in-vitro
C[C@@H](O)CCO	2041097	PUPZLCDOIYMWBV-SCSAIBSYSA-N	90.122	-0.250	0	50	ABAA	endogenous,in-man
NC(=O)CN1CCC[C@@H](C(=O)O)C1	13483677	PQYDPAMZRKIGBY-ZCFIWIBFSA-N	186.211	-0.732	0	50	ABAA	in-vitro
O=C1N=CN=C2NN=C[C@@H]12	206018189	BWJZAYVZOXTOOE-GSVOUGTGSA-N	136.114	-0.841	0	50	ABAA	in-vitro
CS(=O)(=O)N[C@H]1CC[C@H](N)C1	217868125	ATORRVRZLFUGGD-WDSKDSINSA-N	178.257	-0.585	0	50	ABAA	
COC(CNC1=NCCOC1)OC	536952047	FZDURRBEWBMKJL-UHFFFAOYSA-N	188.227	-0.376	0	50	ABAA	in-vitro
CC(=O)C(=O)O	1532517	LCTONWCANYUPML-UHFFFAOYSA-N	88.062	-0.340	0	50	ABAA	endogenous,fda
N[C@@H](CCCC1OCCO1)C(=O)O	2524882	RQULWPSGQYZREI-LURJTMIESA-N	189.211	-0.059	0	50	ABAA	in-vitro
Nc1ccc([C@@H](O)[C@H](N)CO)cc1	6079887	HOSHJSFGXZIFCZ-RKDXNWHRSA-N	182.223	-0.378	0	50	ABAA	
CNS(=O)(=O)[C@@H]1CCCNC1	19519535	WMJGNZXJIBOOIF-ZCFIWIBFSA-N	178.257	-0.712	0	50	ABAA	
C1CN2CCOC[C@@H]2CN1	24181433	ZWNWCROZSHWHSF-ZETCQYMHSA-N	142.202	-0.710	0	50	ABAA	in-vitro
CC(=O)O[C@H]1COC[C@H]1N(C)C	39089778	FOCVIVNLXMHGRQ-SFYZADRCSA-N	173.212	-0.122	0	50	ABAA	
CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1	101188191	SVXGVAQSQSAJHE-WCTZXXKLSA-N	193.202	-0.055	0	50	ABAA	
NCC1COCCOC1	216679379	CBDLSWLNIWMCFI-UHFFFAOYSA-N	131.175	-0.392	0	50	ABAA	
O=C1CCNCCOCCN1	521399233	YQZLOMTYWMQMNS-UHFFFAOYSA-N	158.201	-0.888	0	50	ABAA	
OC12CCNCC1CNCC2	1857694171	CZEOTZFHAMJEGQ-UHFFFAOYSA-N	156.229	-0.680	0	50	ABAA	
CNS(C)(=O)=O	4984177	UHNHTTIUNATJKL-UHFFFAOYSA-N	109.150	-0.835	0	50	ABAA	in-vitro
COC(=O)c1nc[nH]n1	12398239	QMPFMODFBNEYJH-UHFFFAOYSA-N	127.103	-0.409	0	50	ABAA	in-vitro
CN1C[C@@H]2CN[C@@H]2C1	84238019	VQUMPQLXULUHIT-NTSWFWBYSA-N	112.176	-0.480	0	50	ABAA	
NN[C@H]1CCCNC1	95616415	VSUWIXLHMVKRQC-YFKPBYRVSA-N	115.180	-0.798	0	50	ABAA	in-vitro
COC[C@@](C)(CN)C(=O)O	234876223	CPUPBZKMGBEVRO-ZCFIWIBFSA-N	147.174	-0.318	0	50	ABAA	
CCCNC(=N)N	2047410	BWMDMTSNSXYYSP-UHFFFAOYSA-N	101.153	-0.121	0	50	ABAA	
Cc1cc(=O)nc(NCCN)[nH]1	5926654	PZDMORWTEHGVJY-UHFFFAOYSA-N	168.200	-0.551	0	50	ABAA	
Cn1c(=O)cc2n(c1=S)CNC2	19865058	KKRICOOBPOYZDY-UHFFFAOYSA-N	183.236	-0.023	0	50	ABAA	
O=C(O)COC[C@H]1CCCN1	67425124	XKWHMSPACVTMTA-ZCFIWIBFSA-N	159.185	-0.160	0	50	ABAA	in-vitro
O[C@@H]1CNC[C@@H]1F	84239379	RCBGOJFTPHCJDB-IUYQGCFVSA-N	105.112	-0.711	0	50	ABAA	in-vitro
O=C1NC[C@]2(CCNC2)O1	141375772	OHCSTNUNQFZQJN-ZCFIWIBFSA-N	142.158	-0.542	0	50	ABAA	in-vitro
Bn1cccc1	170155064	SIWJDXLVEFVCSE-UHFFFAOYSA-N	78.911	-0.116	0	50	ABAA	
NC(=O)[C@@]1(O)OC(=O)c2ccccc21	390822050	WCJZPPVQSUNIPC-VIFPVBQESA-N	193.158	-0.513	0	50	ABAA	
COC(=O)[C@@H]1COC2(CNC2)C1	1535641163	TWXJIZXSVSBUIO-LURJTMIESA-N	171.196	-0.462	0	50	ABAA	
CN(C)CCOCCO	1666607	YSAANLSYLSUVHB-UHFFFAOYSA-N	133.191	-0.443	0	50	ABAA	in-vitro
CS(=O)(=O)NCCC(=O)O	4992771	WWQSOJVZBSHWEE-UHFFFAOYSA-N	167.186	-0.990	0	50	ABAA	in-vitro
OC1(C(F)(F)F)CNC1	38526288	MTIONBCSUYRIEM-UHFFFAOYSA-N	141.092	-0.117	0	50	ABAA	in-vitro
C[C@@H]1CC(=O)NC1=O	100008428	KAJJUFUPJGVIFJ-GSVOUGTGSA-N	113.116	-0.331	0	50	ABAA	in-vitro
N=C(N)c1cccc(C(=N)N)n1	150247083	ODJWYRZWPHQSDH-UHFFFAOYSA-N	163.184	-0.350	0	50	ABAA	
N[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	169619941	YKLWNGBAMDGQQX-ZXXMMSQZSA-N	155.153	-0.648	0	50	ABAA	
C[C@H]1CN(C)C[C@H](C(=O)O)O1	219246442	IYZPBYMVNRKYGI-NTSWFWBYSA-N	159.185	-0.210	0	50	ABAA	
OCc1nnc2n1CCOCC2	521399395	CHMIIDAKGWNKAF-UHFFFAOYSA-N	169.184	-0.657	0	50	ABAA	
O=C1CCN(C(=O)C2CC2)N1	675070149	QHCSUCWXMBQAQK-UHFFFAOYSA-N	154.169	-0.340	0	50	ABAA	
CNC(=S)N1CCOCC1	53923	RBGNHXFRXKFNSA-UHFFFAOYSA-N	160.242	-0.177	0	50	ABAA	
N[C@H](C(=O)O)c1cc(=O)[nH]o1	1740317	IRJCBFDCFXCWGO-BYPYZUCNSA-N	158.113	-0.948	0	50	ABAA	biogenic,in-vitro
CCn1cc(N)c(C(=O)NC)n1	2537367	JEQXMZSIIMYFTN-UHFFFAOYSA-N	168.200	-0.155	0	50	ABAA	
CCCCNC(=N)NC(=N)N	4097425	XSEUMFJMFFMCIU-UHFFFAOYSA-N	157.221	-0.206	0	50	ABAA	investigational
CNC[C@@H](O)COC	19864833	FQPOLOTYYAEFEQ-RXMQYKEDSA-N	119.164	-0.787	0	50	ABAA	in-vitro
Nc1ncc2c(n1)CCNC2	35176879	GODUBAMOGMWQAB-UHFFFAOYSA-N	150.185	-0.296	0	50	ABAA	in-vitro
CN1CCN(c2nccc(N)n2)CC1	40448423	KLIWECWTESIKAP-UHFFFAOYSA-N	193.254	-0.189	0	50	ABAA	in-vitro
O[C@@]1(CN2CCOCC2)CCNC1	72344058	NNQNRPPUOSTLSY-VIFPVBQESA-N	186.255	-0.957	0	50	ABAA	
COC(=O)C(=O)N1CCC[C@H](N)C1	157680753	OHSRBIKPBHHRGZ-LURJTMIESA-N	186.211	-0.891	0	50	ABAA	
COC(=O)[C@@H]1CCCS(=O)(=O)N1	307123441	XJJYZBDZQUWDSD-YFKPBYRVSA-N	193.224	-0.759	0	50	ABAA	
O=C(O)C1(n2cnnn2)CC1	390822141	KJWYPPMAEGLPIL-UHFFFAOYSA-N	154.129	-0.753	0	50	ABAA	
C=CC(=O)N1CCCN(C=O)CC1	1262555749	HDMVQSGSINZZOE-UHFFFAOYSA-N	182.223	-0.137	0	50	ABAA	
NS(=O)(=O)[C@H]1C2C[C@@H]3C1[C@@H]3C2	1857780899	ZPKXFZIACQPADT-QEEGBHKWSA-N	173.237	-0.071	0	50	ABAA	
CCn1c(N)cc(=O)[nH]c1=O	399854	QHEMDIZENXAVRQ-UHFFFAOYSA-N	155.157	-0.861	0	50	ABAA	
NC(CC(=O)O)CC(=O)O	895793	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	147.130	-0.737	0	50	ABAA	in-vitro
OC[C@H]1CCNC1	4992749	QOTUIIJRVXKSJU-YFKPBYRVSA-N	101.149	-0.412	0	50	ABAA	in-vitro
COCCn1cnnc1CCN	19090542	UDDWWGUGJHFXFR-UHFFFAOYSA-N	170.216	-0.574	0	50	ABAA	
NC1(CO)CCC1	26899558	VRDXDROAZSDMSA-UHFFFAOYSA-N	101.149	-0.140	0	50	ABAA	in-vitro
CNOCCN	72194385	GRPQYBWKDAEGLV-UHFFFAOYSA-N	90.126	-0.904	0	50	ABAA	
Cc1cnn2c(=O)[nH]cnc12	95761080	ADNYBNDBTGPROV-UHFFFAOYSA-N	150.141	-0.274	0	50	ABAA	
CN1CCOC[C@]12CNCOC2	1536219873	WTVCJJKMPVRGHK-QMMMGPOBSA-N	172.228	-0.736	0	50	ABAA	
Nc1ccc([C@H](O)[C@@H](O)CO)cc1	106325	KKWRDXHQCFVSDH-IUCAKERBSA-N	183.207	-0.345	0	50	ABAA	
COn1c(=O)c[n+]([O-])c2ccccc21	436946	RJWZJVAEHHPMNI-UHFFFAOYSA-N	192.174	-0.307	0	50	ABAA	
COc1nonc1N	967422	BZXHBVIPEFVWOR-UHFFFAOYSA-N	115.092	-0.340	0	50	ABAA	in-vitro
O=C1C=C[C@@H](CO)O1	2558002	AWNLUIGMHSSXHB-BYPYZUCNSA-N	114.100	-0.540	0	50	ABAA	biogenic,in-vitro
NC(=O)CCN1CCCC1	6295589	CGKYDLSLIFODDP-UHFFFAOYSA-N	142.202	-0.042	0	50	ABAA	in-vitro
O=S(=O)(O)[C@@H](O)c1ccccn1	6500228	NXUYDMFMNBZBMY-ZCFIWIBFSA-N	189.192	-0.040	0	50	ABAA	
Nc1nc(S)nc(O)c1N	12958929	QYSWOQHLIDKEOL-UHFFFAOYSA-N	158.186	-0.365	0	50	ABAA	in-vitro
COC[C@H](O)CN1CCOCC1	25559114	DLSNTVMQVUYYRE-MRVPVSSYSA-N	175.228	-0.674	0	50	ABAA	in-vitro
CNC(=O)CC(=N)N	67425165	PZKZNGDDVRVCRN-UHFFFAOYSA-N	115.136	-0.942	0	50	ABAA	in-vitro
C[C@H](N)CNC(=O)CCCC(=O)O	308416238	QYPYNEKDTFKJSS-LURJTMIESA-N	188.227	-0.295	0	50	ABAA	
CC(C)[C@@H](NC(=O)[C@@H](C)N)C(=O)O	1575504	LIWMQSWFLXEGMA-PHDIDXHHSA-N	188.227	-0.441	0	50	ABAA	endogenous,in-man
N[C@@H]1CCS(=O)(=O)C1	3865121	OVKIDXBGVUQFFC-SCSAIBSYSA-N	135.188	-0.868	0	50	ABAA	in-vitro
CNCC(=O)N[C@H](C(=O)O)C(C)C	4760562	RKFDDGJNGWLYNF-ZETCQYMHSA-N	188.227	-0.569	0	50	ABAA	
CCNC(=O)CNC	8729988	UFCBSRMTKKKHRE-UHFFFAOYSA-N	116.164	-0.658	0	50	ABAA	in-vitro
O=C(NC1CNC1)C(F)(F)F	39642510	BIRMYAUDHMGEME-UHFFFAOYSA-N	168.118	-0.363	0	50	ABAA	in-vitro
FC[C@H]1CNCCO1	136929303	RZDBTESSDPWAMG-YFKPBYRVSA-N	119.139	-0.056	0	50	ABAA	
O=C1O[C@@H]2CNC(=O)[C@@H]2O1	1535644464	IYWNBOHWXSVOCE-PWNYCUMCSA-N	143.098	-0.980	0	50	ABAA	
CNC(=O)c1cncc(C(=O)NC)c1	393524	DZPPZHLHKVMFJW-UHFFFAOYSA-N	193.206	-0.199	0	50	ABAA	
C=CC(=O)NCCN	5157529	HXJGFDIZSMWOGY-UHFFFAOYSA-N	114.148	-0.753	0	50	ABAA	in-vitro
O=C(O)C1(O)CCC1	12583050	XCBNHDSVRQZWLH-UHFFFAOYSA-N	116.116	-0.014	0	50	ABAA	in-vitro
O=c1ccc(CO)c[nH]1	21297324	JLPOBAADYFDVAV-UHFFFAOYSA-N	125.127	-0.133	0	50	ABAA	in-vitro
CC(=O)OC1CN(C(C)=O)C1	34588791	PGKVFVRMFNJADI-UHFFFAOYSA-N	157.169	-0.220	0	50	ABAA	
CNC(=O)C(C)(C)NC	42383846	OJTGYSNKYWMIOA-UHFFFAOYSA-N	130.191	-0.270	0	50	ABAA	
C1CC2(CNC2)CO1	85210386	BDHMQGDCUCSDHX-UHFFFAOYSA-N	113.160	-0.004	0	50	ABAA	in-vitro
CN(C)C[C@@H](O)O[S@](=O)O	307297747	PZVJVTLPLWBGCW-BYPYZUCNSA-N	169.202	-0.980	0	50	ABAA	
COC(=O)c1cn2cnnc2cn1	606254074	QISAXXINHWVINF-UHFFFAOYSA-N	178.151	-0.089	0	50	ABAA	
Nc1cnc2c(c1)CNC2=O	685944154	RWLZVLRWZUUPAQ-UHFFFAOYSA-N	149.153	-0.093	0	50	ABAA	
COC(=O)[C@@H]1CCOC1=O	5352364	KBFOCDFPJBIMBD-BYPYZUCNSA-N	144.126	-0.278	0	50	ABAA	
OC[C@@H]1C[C@H](O)CO1	5975935	WDMXOLOBWMBITN-WHFBIAKZSA-N	118.132	-0.872	0	50	ABAA	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)O	9517183	MXMIHOZDATZMMH-UHFFFAOYSA-N	198.178	-0.611	0	50	ABAA	in-vitro
CN(C)C(=O)c1[nH]nc2c1CNCC2	42783790	DNPLFBIKFLQTNS-UHFFFAOYSA-N	194.238	-0.243	0	50	ABAA	
O=C(O)[C@H](CO)n1ccnc1	104401632	COVAWTFHNHDTAA-YFKPBYRVSA-N	156.141	-0.499	0	50	ABAA	in-vitro
N[C@@H]1CCO[C@@H]1C(=O)O	199859868	OVGHASDQKHPORW-DMTCNVIQSA-N	131.131	-0.813	0	50	ABAA	
C[C@@]1(C(=O)O)C[C@@H](N)CCO1	585139540	VSVFGWZSIUDSCA-FSPLSTOPSA-N	159.185	-0.033	0	50	ABAA	
NCCC1(C[C@H](N)C(=O)O)N=N1	669679115	CQTOOIGELCPQPJ-BYPYZUCNSA-N	172.188	-0.701	0	50	ABAA	
COC(=O)[C@H]1C[C@](N)(C(=O)OC)C1	1536221767	BDJKPCVEEUVKSA-AENQLZEMSA-N	187.195	-0.560	0	50	ABAA	
OCc1nnc(C2CNC2)s1	1857779943	GAGOHHNEELZFIF-UHFFFAOYSA-N	171.225	-0.283	0	50	ABAA	
C[C@@H](O)[C@H](C)CO	393236	GNBPEYCZELNJMS-RFZPGFLSSA-N	104.149	-0.004	0	50	ABAA	
CC[C@@H](N)P(=O)(O)O	1720912	DELJNDWGTWHHFA-VKHMYHEASA-N	139.091	-0.141	0	50	ABAA	
CN(C)C(=O)CCO	2598080	ZEVPZBDCQLTDHD-UHFFFAOYSA-N	117.148	-0.543	0	50	ABAA	in-vitro
O=Cc1cn[nH]n1	4353756	MOLKLIYWXFEEJM-UHFFFAOYSA-N	97.077	-0.383	0	50	ABAA	in-vitro
COCc1[nH][nH]c(=O)c1CCN	12404872	AIVXXHCTAXATSM-UHFFFAOYSA-N	171.200	-0.649	0	50	ABAA	
CS(=O)(=O)N1CCC(=O)CC1	13745195	RTBFRGCFXZNCOE-UHFFFAOYSA-N	177.225	-0.389	0	50	ABAA	in-vitro
N[C@@H](CO)[C@@H]1CCOC1	26896514	BYHDMZFKZJRAOH-RITPCOANSA-N	131.175	-0.658	0	50	ABAA	in-vitro
OC[C@@H]1CC[C@H](CO)N1	34277874	ITNFYTQOVXXQNN-OLQVQODUSA-N	131.175	-0.908	0	50	ABAA	in-vitro
CCNCC(=O)N[C@@H](C)COC	44294684	PVUCMNUFHRBTOL-ZETCQYMHSA-N	174.244	-0.253	0	50	ABAA	
COC(=O)c1cn(CCC(N)=O)cn1	670422585	HVTQOAJTWPSZTK-UHFFFAOYSA-N	197.194	-0.455	0	50	ABAA	
COC(=O)[C@@H](N)C1(O)CCC1	1775956434	AZXZNECPMZXJBK-RXMQYKEDSA-N	159.185	-0.598	0	50	ABAA	
CC(=O)CC(=O)N1CCOCC1	61072	RKPILPRSNWEZJV-UHFFFAOYSA-N	171.196	-0.176	0	50	ABAA	in-vitro
CNC(=O)c1c(N)cnn1C	2537236	SSNDECQBXILCBG-UHFFFAOYSA-N	154.173	-0.638	0	50	ABAA	in-vitro
O=c1cc(CO)[nH]cc1O	4715305	NZRGARKXMKFZDU-UHFFFAOYSA-N	141.126	-0.427	0	50	ABAA	in-vitro
CC1(C(=O)O)OCCO1	5064373	ZHGDCOBQAGUTIW-UHFFFAOYSA-N	132.115	-0.166	0	50	ABAA	
Nc1cc(C(=O)O)n[nH]1	9696391	ICASMSGEUGPHGI-UHFFFAOYSA-N	127.103	-0.310	0	50	ABAA	in-vitro
Nc1nc2cnccn2n1	70461087	UUYSQAYUTMLLBO-UHFFFAOYSA-N	135.130	-0.294	0	50	ABAA	in-vitro
Nc1c[nH]c(=O)c(C(=O)O)c1	71494619	QMJIMNGWYFBQKB-UHFFFAOYSA-N	154.125	-0.345	0	50	ABAA	in-vitro
O=C1CC(O)C1	91301511	VYZHGWJPDGIYDR-UHFFFAOYSA-N	86.090	-0.290	0	50	ABAA	in-vitro
OCC1[C@@H]2COC[C@@H]12	100643464	FUSRDACVJSHHNA-WDSKDSINSA-N	114.144	-0.129	0	50	ABAA	
O=C=N[C@H](CS)C(=O)O	149266798	OHGAHIXREHEOPO-GSVOUGTGSA-N	147.155	-0.295	0	50	ABAA	
C[C@@H](O)CS(=O)(=O)N(C)C	521399026	URSSUMUBGMLAFL-RXMQYKEDSA-N	167.230	-0.741	0	50	ABAA	
C[C@@H](N)c1nnc2c(=O)[nH]ccn12	584883862	SGWIEWFROZCBRK-SCSAIBSYSA-N	179.183	-0.563	0	50	ABAA	
OC[C@@H](O)CN1CCCCC1	407024	MECNWXGGNCJFQJ-QMMMGPOBSA-N	159.229	-0.175	0	50	ABAA	
CCCC[C@H](O)[C@H](O)CO	4261945	HXYCHJFUBNTKQR-NKWVEPMBSA-N	148.202	-0.109	0	50	ABAA	in-vitro
NNCCN1CCCCC1	19171907	NGBWMHAGQMAIMH-UHFFFAOYSA-N	143.234	-0.064	0	50	ABAA	in-vitro
COc1cc(OC)nc(CN)n1	20442984	QRBXXPQJEYKYKQ-UHFFFAOYSA-N	169.184	-0.048	0	50	ABAA	
C[C@H]1NC[C@@H]1O	34625760	QIFJASJJDSEUFV-DMTCNVIQSA-N	87.122	-0.661	0	50	ABAA	in-vitro
COC(=O)C[C@]1(C)NCCNC1=O	35810329	VPMAVZLWTGPNJV-QMMMGPOBSA-N	186.211	-0.972	0	50	ABAA	in-vitro
C[C@@H]1NC(=O)N[C@H]2NC(=O)N[C@H](C)[C@@H]12	101259080	NCQXUQTTXWOALT-GUCUJZIJSA-N	198.226	-0.669	0	50	ABAA	
O=S1(=O)CCN[C@H]2CCCCN21	238610421	PJMMDZZQDCJMLV-SSDOTTSWSA-N	190.268	-0.269	0	50	ABAA	
CN1C[C@@H]2[C@H](C(=O)O)[C@@H]2C1	307347639	AKYFBMZAWZFJPW-FPFOFBBKSA-N	141.170	-0.121	0	50	ABAA	
NC(=O)[C@]1(O)OC(=O)c2ccccc21	390822049	WCJZPPVQSUNIPC-SECBINFHSA-N	193.158	-0.513	0	50	ABAA	
C[C@H]1NCC[C@H]1CO	1648985	CSZHCNQZSJKZPA-RITPCOANSA-N	115.176	-0.023	0	50	ABAA	in-vitro
O=C1C=C[C@H](O)O1	4521580	DUAZKLYNTLDKQK-GSVOUGTGSA-N	100.073	-0.582	0	50	ABAA	in-vitro
COC(=O)CC(=O)CC(=O)OC	6482210	RNJOKCPFLQMDEC-UHFFFAOYSA-N	174.152	-0.318	0	50	ABAA	
Cn1ccnc1CCO	32249907	KPPOELHCPSMOQP-UHFFFAOYSA-N	126.159	-0.045	0	50	ABAA	in-vitro
OCC1(CO)CCOCC1	48981146	NKSPVEFJJKKISK-UHFFFAOYSA-N	146.186	-0.232	0	50	ABAA	in-vitro
Cn1nnc2ccc(N)cc2c1=O	96113700	VMEJBRIZBKOVPM-UHFFFAOYSA-N	176.179	-0.089	0	50	ABAA	
O[C@@H]1CNCC[C@@]1(O)C(F)(F)F	143347435	BMOQTORCXLBQET-UHNVWZDZSA-N	185.145	-0.366	0	50	ABAA	
C[C@@H]1CN(S(C)(=O)=O)CC[C@H]1N	238851178	FRNHPJXWQSBQMR-RNFRBKRXSA-N	192.284	-0.385	0	50	ABAA	in-vitro
CN1C(=O)[C@@H]2[C@H]3C[C@H]4[C@H](O[C@@H]1[C@H]42)[C@@H]3O	238923884	PZJMCWGFKRJURZ-WBEPHSTESA-N	195.218	-0.574	0	50	ABAA	
CNC(=O)[C@H](CN)C(F)(F)F	685946827	ODCLAEDJVNRTMA-VKHMYHEASA-N	170.134	-0.130	0	50	ABAA	
CCNC(=O)NCC1(N)COC1	705617501	MJKXJAMOHJOUEJ-UHFFFAOYSA-N	173.216	-0.967	0	50	ABAA	
O=C(N[C@@H](O)C(=O)O)c1ccccc1	119975	GCWCVCCEIQXUQU-QMMMGPOBSA-N	195.174	-0.181	0	50	ABAA	endogenous,in-man
NC(=O)c1ccc[n+]([O-])c1	152802	USSFUVKEHXDAPM-UHFFFAOYSA-N	138.126	-0.581	0	50	ABAA	endogenous,in-man
C[C@@H](O)COC[C@@H](C)O	388651	AZUXKVXMJOIAOF-PHDIDXHHSA-N	134.175	-0.235	0	50	ABAA	in-vitro
C[C@@H](O)COCCOCCO	1690951	SNBFDVVWWLGGFD-SSDOTTSWSA-N	164.201	-0.607	0	50	ABAA	
Cc1cnc(C(N)=O)cn1	2556459	OYBQCUZBVHFPBU-UHFFFAOYSA-N	137.142	-0.116	0	50	ABAA	in-vitro
Nc1nc(SCC(=O)O)n[nH]1	3032849	ZMQLPHICWYKYRP-UHFFFAOYSA-N	174.185	-0.436	0	50	ABAA	in-vitro
OC[C@@H](O)Cn1ccnc1	33506244	RHLDLEHHTWLRFG-LURJTMIESA-N	142.158	-0.764	0	50	ABAA	
O[C@H]1CNCC[C@H]1F	107262044	CJAXOFJRWIZALN-UHNVWZDZSA-N	119.139	-0.321	0	50	ABAA	in-vitro
CCC[C@H](C(=O)O)S(N)(=O)=O	141670634	WBJIIDOMBNFSDV-SCSAIBSYSA-N	181.213	-0.472	0	50	ABAA	in-vitro
Cc1c2cnn(C)c(=O)c2nn1C	634584338	ZUSYLODRIGIYHH-UHFFFAOYSA-N	178.195	-0.025	0	50	ABAA	
CN1C[C@](C)(CN)C1=O	958648215	JQMJNDWWWBGGHL-LURJTMIESA-N	128.175	-0.577	0	50	ABAA	
NC[C@@]12CO[C@@H](CCO1)C2	1554770481	NCUSCSHFOYQENM-BQBZGAKWSA-N	143.186	-0.107	0	50	ABAA	
O=C(O)C1(C(=O)O)CC1	388470	FDKLLWKMYAMLIF-UHFFFAOYSA-N	130.099	-0.064	0	50	ABAA	
O=C(n1cncn1)n1cncn1	2584455	YHNUDLCUIKMNSN-UHFFFAOYSA-N	164.128	-0.614	0	50	ABAA	in-vitro
O=C(O)[C@H]1CNC[C@@H](O)C1	4202627	OKNUJKFLEDJRTR-UHNVWZDZSA-N	145.158	-0.959	0	50	ABAA	in-vitro
O=C1NCCN[C@H]1c1ccccn1	20441584	ADYXBLPHBPSVKO-QMMMGPOBSA-N	177.207	-0.158	0	50	ABAA	
O=C(O)[C@H]1CCNC1=O	34067195	HPQCENXKIPSQSA-VKHMYHEASA-N	129.115	-0.793	0	50	ABAA	in-vitro
Cn1cccc(CO)c1=O	72193733	ILPQOFRAYWDXCJ-UHFFFAOYSA-N	139.154	-0.122	0	50	ABAA	in-vitro
C=CC(=O)N1C[C@@H](F)[C@H](CO)C1	1776005025	YCMOOMNSBUFVEC-NKWVEPMBSA-N	173.187	-0.039	0	50	ABAA	
CN1C[C@@H](O)CCO1	2325879084	HEWREPBVECMEOC-YFKPBYRVSA-N	117.148	-0.386	0	50	ABAA	
C[P@](=O)(O)CC[C@H](N)C(=O)O	902209	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	181.128	-0.311	0	50	ABAA	in-vitro,metabolite
NNC1CCNCC1	19168381	WCCDMVZNXNVVQM-UHFFFAOYSA-N	115.180	-0.798	0	50	ABAA	in-vitro
O=C1NC[C@@H]2CNCC[C@H]12	25877699	XLHNWTSCXPCOMK-WDSKDSINSA-N	140.186	-0.658	0	50	ABAA	
NS(=O)(=O)[C@@H]1C2C[C@@H]3C1[C@@H]3C2	1857780900	ZPKXFZIACQPADT-RHIDBMJOSA-N	173.237	-0.071	0	50	ABAA	
NC(=O)c1ncccc1O	156997	VIHUZJYFQOEUMI-UHFFFAOYSA-N	138.126	-0.114	0	50	ABAA	in-vitro
CCN(CC)C[C@H](O)CO	407011	LTACQVCHVAUOKN-ZETCQYMHSA-N	147.218	-0.319	0	50	ABAA	
C[C@@H](F)[C@H](N)C(=O)O	1556412	HJVQOHDATXHIJL-GBXIJSLDSA-N	121.111	-0.244	0	50	ABAA	in-vitro
CC(=O)NCCN	1651847	DAKZISABEDGGSV-UHFFFAOYSA-N	102.137	-0.919	0	50	ABAA	in-vitro
Nc1ccnc(N)n1	1661391	YAAWASYJIRZXSZ-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
NC(=O)N1CCCC1=O	4087886	XYVMBSCIEDOIJQ-UHFFFAOYSA-N	128.131	-0.313	0	50	ABAA	endogenous,in-man
O=C(O)[C@@H]1CN1	5426372	WBGBOXYJYPVLQJ-REOHCLBHSA-N	87.078	-0.957	0	50	ABAA	
CCOC(=O)c1cnc(N)[nH]c1=O	8078165	HRRHGLKNOJHIGY-UHFFFAOYSA-N	183.167	-0.471	0	50	ABAA	in-vivo
CC(=O)N(C)CC(=O)O	12480427	SVXPSKKRNACRPB-UHFFFAOYSA-N	131.131	-0.451	0	50	ABAA	biogenic,in-vitro
NS(=O)(=O)C1CC1	16123610	WMSPXQIQBQAWLL-UHFFFAOYSA-N	121.161	-0.563	0	50	ABAA	in-vitro
NNc1cc(Cl)nc(N)n1	17289248	PPECMSQKAVWRSP-UHFFFAOYSA-N	159.580	-0.002	0	50	ABAA	
CNCC(=O)N[C@@H](C)COC	19481073	KFBPYCIKKFOGGC-LURJTMIESA-N	160.217	-0.643	0	50	ABAA	
NC(=O)[C@H]1CC(F)(F)CN1	39326136	MVEDZPQIZLYLLT-GSVOUGTGSA-N	150.128	-0.531	0	50	ABAA	
O=C(O)CNCCCCO	43444697	HXMLCZPKTGULRR-UHFFFAOYSA-N	147.174	-0.567	0	50	ABAA	in-vitro
NCCN1CC2(COC2)C1	88189531	URRAIRLPZXDJDB-UHFFFAOYSA-N	142.202	-0.723	0	50	ABAA	in-vitro
O=C1CC(=O)N(C2CC2)C(=O)N1	110288281	FVFKKWLKYBZOLF-UHFFFAOYSA-N	168.152	-0.383	0	50	ABAA	
C[C@H]1CCN(C[C@H](O)CO)C1	133736793	NEXLUSYEEUHEHJ-YUMQZZPRSA-N	159.229	-0.319	0	50	ABAA	
O=C(O)[C@H]1NCc2n[nH]cc21	757079741	CAJHCZALIIWAFI-YFKPBYRVSA-N	153.141	-0.361	0	50	ABAA	
CN(C)[C@H]1CNCC[C@@H]1O	84249614	CWEOZAYREUYGGP-BQBZGAKWSA-N	144.218	-0.729	0	50	ABAA	
COC(=O)CC[C@@H]1CNCCO1	145505118	RYXRCGIYXJMBJQ-SSDOTTSWSA-N	173.212	-0.072	0	50	ABAA	
O[C@@H]1[C@H]2C[C@H]3[C@@H]1N[C@H]1C[C@H]2[C@H]3[C@H]1O	238855669	SMBLQMUYHKLTGT-BUZRMRPVSA-N	181.235	-0.666	0	50	ABAA	in-vitro
CO[C@H]1CN[C@](C)(CO)C1	536948302	YLAJHFVYSMCSJP-RQJHMYQMSA-N	145.202	-0.254	0	50	ABAA	in-vitro
CCC(=O)N1CC(N[C@H]2CCOC2)C1	1157007413	XCVUXNHCNSKJKH-QMMMGPOBSA-N	198.266	-0.014	0	50	ABAA	
OC[C@]12CNC[C@H]1COC2	1800415036	ZTKBENAYKANNKV-BQBZGAKWSA-N	143.186	-0.785	0	50	ABAA	
CCOC(=O)CNC	391928	BTKSUULMJNNXHG-UHFFFAOYSA-N	117.148	-0.231	0	50	ABAA	biogenic,in-vitro
O=C(C1CC1)N1CCNCC1	2586030	KIALFUYSJAAJSU-UHFFFAOYSA-N	154.213	-0.172	0	50	ABAA	in-vitro
CNc1nc(OC)nc(N(C)C)n1	2831342	ZGSHJHDAURSELQ-UHFFFAOYSA-N	183.215	-0.012	0	50	ABAA	
O=C(O)C1CCN(CCO)CC1	5190311	LZJPEZQINGNPQY-UHFFFAOYSA-N	173.212	-0.225	0	50	ABAA	in-vitro
O=C(O)CN1CCCNC1=O	20283257	NHANBRGFHLSHFU-UHFFFAOYSA-N	158.157	-0.514	0	50	ABAA	in-vitro
O=C(O)CN1CC[C@H](O)C1	26895503	IMLUKRLXBCGVBF-YFKPBYRVSA-N	145.158	-0.862	0	50	ABAA	in-vitro
O[C@H]1CO[C@H]2OCC[C@@H]12	58633067	RCDXYCHYMULCDZ-HCWXCVPCSA-N	130.143	-0.260	0	50	ABAA	in-vitro
O=C1C[C@@H](C(=O)O)CCN1	75772201	BKZYLQVOHBJVPC-BYPYZUCNSA-N	143.142	-0.403	0	50	ABAA	in-vitro
CN1C[C@@H]2CNC[C@@]2(CO)C1	238347725	SUJPKUUEKOHKEE-YUMQZZPRSA-N	156.229	-0.870	0	50	ABAA	
CN(C)C1(CS(N)(=O)=O)CCC1	306795261	IJSASBMGSIZMBR-UHFFFAOYSA-N	192.284	-0.241	0	50	ABAA	
COc1cc(N)nc(N)n1	330430	OSBMJXWHJWWZJP-UHFFFAOYSA-N	140.146	-0.350	0	50	ABAA	
O=C1CCC[C@H](C(=O)O)N1	2512949	FZXCPFJMYOQZCA-SCSAIBSYSA-N	143.142	-0.260	0	50	ABAA	biogenic,in-vitro
OC(O)C(F)(F)F	5086661	VGJWVEYTYIBXIA-UHFFFAOYSA-N	116.038	-0.141	0	50	ABAA	in-vitro
Cc1n[nH]c(=O)[nH]1	6068586	XLSXXXARCKJHOR-UHFFFAOYSA-N	99.093	-0.594	0	50	ABAA	
Cn1c(N)nc2[nH]cnc2c1=O	12496101	RFLVMTUMFYRZCB-UHFFFAOYSA-N	165.156	-0.761	0	50	ABAA	endogenous,in-man
O=c1ccnc2n1CCNC2	20941352	HEUHUHDDCRGEMG-UHFFFAOYSA-N	151.169	-0.654	0	50	ABAA	
COC(=O)C[C@@]1(C)NCCNC1=O	35810331	VPMAVZLWTGPNJV-MRVPVSSYSA-N	186.211	-0.972	0	50	ABAA	in-vitro
CN1CCn2nc(C(=O)O)cc2C1=O	238343181	COQPSQFVYJZSAL-UHFFFAOYSA-N	195.178	-0.333	0	50	ABAA	
COC(=O)c1ccc(O)nn1	7996961	REYKVZJYIFOXTI-UHFFFAOYSA-N	154.125	-0.031	0	50	ABAA	in-vitro
COCCN1CC[C@H](CN)C1	11891234	SVWDIDWSZJLAMB-MRVPVSSYSA-N	158.245	-0.087	0	50	ABAA	in-vitro
CC[C@@H](N)C(=O)N(C)C	36871409	WRVUTVMOKGGDME-RXMQYKEDSA-N	130.191	-0.188	0	50	ABAA	
N=C(O)NCCC(=O)O	82071923	JSJWCHRYRHKBBW-UHFFFAOYSA-N	132.119	-0.457	0	50	ABAA	endogenous,in-man
NCCc1cn([C@H]2CCOC2)nn1	125360256	UZHUSXZEVKJTBC-QMMMGPOBSA-N	182.227	-0.259	0	50	ABAA	
N[C@@H]1C[C@H](O)[C@@H]1n1cccn1	253428891	ROPAYOUEKKPZNL-DSYKOEDSSA-N	153.185	-0.484	0	50	ABAA	
Nc1nonc1CC(=O)O	2258900	KUURKRCUNDGXDG-UHFFFAOYSA-N	143.102	-0.721	0	50	ABAA	
NC(=O)[C@H]1CCCO1	2526530	GXHAENUAJYZNOA-SCSAIBSYSA-N	115.132	-0.349	0	50	ABAA	in-vitro
NCCCOCCCN	2527987	KRPRVQWGKLEFKN-UHFFFAOYSA-N	132.207	-0.299	0	50	ABAA	in-vitro
COCc1nnc(N)o1	19396980	PCSCBXATDIODSV-UHFFFAOYSA-N	129.119	-0.202	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)[C@@H]1CCNC1	26896522	AFCSEXJCAXIMJK-RFZPGFLSSA-N	144.174	-0.992	0	50	ABAA	in-vitro
CN([C@@H]1CCCNC1)S(C)(=O)=O	37470053	KTEJVLRMWVTLDB-SSDOTTSWSA-N	192.284	-0.370	0	50	ABAA	in-vitro
COC(=O)[C@H]1C[C@@H]1CN	44547434	CMHSWRSLJXDXBH-UHNVWZDZSA-N	129.159	-0.246	0	50	ABAA	in-vitro
C[C@@H]1CCCN[C@@H]1C(N)=O	51792146	DNJSHYRCBKWWLK-RITPCOANSA-N	142.202	-0.140	0	50	ABAA	
CN1CCN2C[C@@H](N)C[C@H]2C1	59270578	RZFDXKLRTYUZMG-YUMQZZPRSA-N	155.245	-0.667	0	50	ABAA	
CN(C)C(=O)c1cc(N)n[nH]1	70646839	VSZZCBTUKLIBBZ-UHFFFAOYSA-N	154.173	-0.306	0	50	ABAA	in-vitro
C[C@@H]1CNCCN1	84317009	JOMNTHCQHJPVAZ-RXMQYKEDSA-N	100.165	-0.432	0	50	ABAA	in-vitro
CN1CC[C@@H](C(=N)N)C1	211298549	IULNEQSBYOYSBP-RXMQYKEDSA-N	127.191	-0.126	0	50	ABAA	
NS(=O)(=O)c1coc(C(=O)O)c1	1536221916	USSRTJLYYKZDJX-UHFFFAOYSA-N	191.164	-0.375	0	50	ABAA	
CC(C)NC[C@H](O)CO	2560752	YKBZGEJJKPNRSI-LURJTMIESA-N	133.191	-0.662	0	50	ABAA	in-vitro
O=C1N[C@@H]2CCC[C@@H]1CNC2	100295780	BWZHYLDHEREEEC-RNFRBKRXSA-N	154.213	-0.126	0	50	ABAA	
CCC[C@H](C(=O)O)[C@H](O)C(=O)O	901271	LOLHYFQEDPGSHZ-WHFBIAKZSA-N	176.168	-0.067	0	50	ABAA	in-vitro
CCOC(=O)CC[C@H](N)C(=O)O	1747792	XMQUEQJCYRFIQS-YFKPBYRVSA-N	175.184	-0.258	0	50	ABAA	
C[C@H]1CS(=O)(=O)C[C@H]1N	5276225	YYGNWYCWJLWHCR-CRCLSJGQSA-N	149.215	-0.622	0	50	ABAA	
CN[C@H]1C[C@@H](O)C1	103536244	DRLQGNZKHKBJFA-URHBZAFASA-N	101.149	-0.271	0	50	ABAA	
O=C(O)[C@H]1NCC[C@H]1N1CCCC1	263619715	FHXZDPXVBXFPPN-SFYZADRCSA-N	184.239	-0.103	0	50	ABAA	
Cn1ncc(C(=O)O)c1C1CNC1	1772799877	WTJGQACQCWJQCQ-UHFFFAOYSA-N	181.195	-0.195	0	50	ABAA	
CN1CCC(=O)NC1=O	160407	LPQUIFIUJKZJRT-UHFFFAOYSA-N	128.131	-0.442	0	50	ABAA	in-vitro
OCc1cnccn1	2383124	LFCWHDGQCWJKCG-UHFFFAOYSA-N	110.116	-0.031	0	50	ABAA	in-vitro
COC=O	6661292	TZIHFWKZFHZASV-UHFFFAOYSA-N	60.052	-0.211	0	50	ABAA	in-vitro
CNC(=O)CCCn1cc(N)cn1	22688847	JOQDEWDSRGYFTN-UHFFFAOYSA-N	182.227	-0.009	0	50	ABAA	
CN1C[C@@H]2CNC[C@@H]21	84238012	ACXCQTFLEBVHNU-WDSKDSINSA-N	112.176	-0.480	0	50	ABAA	
CCOC(=O)[C@@H](O)COC	86521112	NRIKZWZJVNSHAY-YFKPBYRVSA-N	148.158	-0.443	0	50	ABAA	in-vitro
O=C1CNC(=O)C12CC2	147299594	MIUGIFANFIQFBK-UHFFFAOYSA-N	125.127	-0.535	0	50	ABAA	
O=C(O)c1cc2nccn2c(=O)[nH]1	212789045	RNTZHOMQHSROIX-UHFFFAOYSA-N	179.135	-0.279	0	50	ABAA	
CN1C(=O)CC[C@]2(CNC(=O)C2)C1=O	601014803	OKULXXCSDZPHQR-VIFPVBQESA-N	196.206	-0.729	0	50	ABAA	
O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)O1	391120	UKZDIMBDWHZXOK-OKKQSCSOSA-N	174.108	-0.913	0	50	ABAA	in-vitro
N=C(N)NCCCCN	1532560	QYPPJABKJHAVHS-UHFFFAOYSA-N	130.195	-0.792	0	50	ABAA	endogenous,investigational
CSCC[C@@H](NC=O)C(=O)O	1742333	PYUSHNKNPOHWEZ-RXMQYKEDSA-N	177.225	-0.061	0	50	ABAA	endogenous,in-man
NC(=O)c1ccno1	2565041	DSIBSRXKQRYPJP-UHFFFAOYSA-N	112.088	-0.227	0	50	ABAA	in-vitro
CNC(N)=O	5209166	XGEGHDBEHXKFPX-UHFFFAOYSA-N	74.083	-0.716	0	50	ABAA	in-vitro
OC[C@H]1CC[C@H]1CO	16952410	GAADRFVRUBFCML-OLQVQODUSA-N	116.160	-0.003	0	50	ABAA	
CC(C)NN	19169386	KJAQRHMKLVGSCG-UHFFFAOYSA-N	74.127	-0.142	0	50	ABAA	in-vitro
COC(=O)[C@H]1CCN(C)C1=O	39258707	NHLKVGYPYLXMBV-YFKPBYRVSA-N	157.169	-0.362	0	50	ABAA	in-vitro
Nc1nnc(C2CCNCC2)[nH]1	41050692	CZJWKONMXKVEBV-UHFFFAOYSA-N	167.216	-0.146	0	50	ABAA	in-vitro
CCS(=O)(=O)N1CC(C(=O)O)C1	43830507	GSAXUQYIQDBQMC-UHFFFAOYSA-N	193.224	-0.648	0	50	ABAA	in-vitro
NCC1COC1	44682105	KTHZBRAXOLUNBN-UHFFFAOYSA-N	87.122	-0.409	0	50	ABAA	in-vitro
C[C@@H]1COC2(COC2)N1	169804195	NMEFMCNLHJBILB-RXMQYKEDSA-N	129.159	-0.279	0	50	ABAA	
COC(=O)CNC(=O)C(F)(F)F	1726312	BTZLVUPFAOBHFS-UHFFFAOYSA-N	185.101	-0.162	0	50	ABAA	
CC(=O)N(C)CCO	11638226	OBSKGKGKPGOOTB-UHFFFAOYSA-N	117.148	-0.543	0	50	ABAA	in-vitro
COC(=O)CN1CCC(N)CC1	20220518	KCPROYBAZSZKEX-UHFFFAOYSA-N	172.228	-0.418	0	50	ABAA	
NS(=O)(=O)C1(F)CC1	91692529	JZYIWIJXAIYNSE-UHFFFAOYSA-N	139.151	-0.266	0	50	ABAA	in-vitro
C[P@](=O)(O)CC[C@@H](N)C(=O)ON	116199314	YOUAZHSMBVVSDI-SCSAIBSYSA-N	196.143	-0.979	0	50	ABAA	
O[C@H]1CNC2(CCOCC2)C1	259444732	VBGNAFFFWRXMFL-SSDOTTSWSA-N	157.213	-0.110	0	50	ABAA	
COCC1(S(N)(=O)=O)CCC1	685945581	ISHSGNPJCNNESX-UHFFFAOYSA-N	179.241	-0.156	0	50	ABAA	
OC[C@@H]1CO1	900548	CTKINSOISVBQLD-GSVOUGTGSA-N	74.079	-0.623	0	50	ABAA	biogenic,in-vitro
CC[C@@H](C(=O)O)[C@@H](O)C(=O)O	901206	JUCRENBZZQKFGK-QWWZWVQMSA-N	162.141	-0.457	0	50	ABAA	in-vitro
CC(C)(N)C(=O)O	901801	FUOOLUPWFVMBKG-UHFFFAOYSA-N	103.121	-0.192	0	50	ABAA	endogenous,in-man
O=C(O)c1cc(=O)[nH]cn1	2164507	QYGHXDAYBIFGKI-UHFFFAOYSA-N	140.098	-0.532	0	50	ABAA	in-vitro
NCc1ncccn1	2529093	ROSKZJGILXBSFM-UHFFFAOYSA-N	109.132	-0.065	0	50	ABAA	in-vitro
COC(=O)c1ncn(C)n1	39087336	NKPPQSVPTZHGMA-UHFFFAOYSA-N	141.130	-0.398	0	50	ABAA	in-vitro
COn1cc[n+](OC)c1C	43215013	UZHFEDQOACUXGG-UHFFFAOYSA-N	143.166	-0.799	0	50	ABAA	
NCC(=O)NC1CCC1	52210884	CIXJOARUJVZAME-UHFFFAOYSA-N	128.175	-0.386	0	50	ABAA	in-vitro
CN1C[C@H]2CCNC[C@H]21	104684714	UPTIQMLLFYHQPD-RNFRBKRXSA-N	126.203	-0.090	0	50	ABAA	
N[C@H]1[C@H]2COC[C@@H]12	306145239	UVMHKNOMRGEMLC-ZXFHETKHSA-N	99.133	-0.410	0	50	ABAA	in-vitro
C=CC(=O)N[C@@H]1CCOC[C@H]1O	606252492	GQMNZFSOSHOVNR-RNFRBKRXSA-N	171.196	-0.562	0	50	ABAA	
NC(=O)c1cncnc1N	332913	LHRPKQMNCPCVQL-UHFFFAOYSA-N	138.130	-0.842	0	50	ABAA	
CN[C@@H](CCC(=O)O)C(=O)O	895472	XLBVNMSMFQMKEY-BYPYZUCNSA-N	161.157	-0.476	0	50	ABAA	in-man
NCCCN1CCOCC1	1587821	UIKUBYKUYUSRSM-UHFFFAOYSA-N	144.218	-0.333	0	50	ABAA	biogenic,in-vitro
COC(=O)[C@@H](N)Cc1cnc[nH]1	4634894	BXRMEWOQUXOLDH-LURJTMIESA-N	169.184	-0.548	0	50	ABAA	biogenic,in-vitro
O=C(O)C1CC(O)C1	20446487	ZSHGVMYLGGANKU-UHFFFAOYSA-N	116.116	-0.158	0	50	ABAA	
CCNC1CN(C)C1	76570527	TYRJTKUUMOUABY-UHFFFAOYSA-N	114.192	-0.090	0	50	ABAA	in-vitro
C1CNc2nnnn2C1	118713109	DCYOIYUFDAHJBK-UHFFFAOYSA-N	125.135	-0.511	0	50	ABAA	in-vitro
OC[C@@]1(O)CCOC1	132869115	RQOZSVBKJFQPKJ-YFKPBYRVSA-N	118.132	-0.870	0	50	ABAA	
O=C1N[C@H]2CCNC[C@H]2O1	205682020	JCJXPQUDQXMSLG-CRCLSJGQSA-N	142.158	-0.543	0	50	ABAA	
COC(=O)c1cn(CC(=O)O)cn1	211753491	CRLDTZUUKYRACA-UHFFFAOYSA-N	184.151	-0.246	0	50	ABAA	
CN1C(=O)O[C@@H]2CNCC[C@@H]21	218621410	AAJNZPPQBGRNIW-NTSWFWBYSA-N	156.185	-0.201	0	50	ABAA	
C=CC(=O)NCc1nc(C(N)=O)co1	585124491	FRZMABTUMPBAAQ-UHFFFAOYSA-N	195.178	-0.424	0	50	ABAA	
OC[C@@H]1COC2(COC2)C1	953119841	JLFQZWISCATFAQ-ZCFIWIBFSA-N	144.170	-0.216	0	50	ABAA	
COC[C@@H](N)C1(O)CCC1	958528519	PNDLFHFFZIPJHF-ZCFIWIBFSA-N	145.202	-0.125	0	50	ABAA	
CCOC(=O)[C@H]1C[C@@](O)(CN)C1	1775954905	VLAIHTFUTITFJT-FKQCQYRASA-N	173.212	-0.351	0	50	ABAA	
CCOC(=O)NC(CC)(CO)CO	3075370	NWKUMLGKSCLZRO-UHFFFAOYSA-N	191.227	-0.134	0	50	ABAA	
CN(C)CCNC(=O)C(C)(C)N	19672355	ZWBOQQBDLDVJPM-UHFFFAOYSA-N	173.260	-0.599	0	50	ABAA	
C1CN(CC2OCCO2)CCN1	20436722	SVNRBBGYRRYAMG-UHFFFAOYSA-N	172.228	-0.736	0	50	ABAA	in-vitro
COc1cc(N2CCNCC2)ncn1	40434350	FOINJVBLEDQGKC-UHFFFAOYSA-N	194.238	-0.105	0	50	ABAA	in-vitro
OC[C@H]1C=CCN1	54956881	KCJCTHAQPCGMBB-RXMQYKEDSA-N	99.133	-0.493	0	50	ABAA	in-vitro
N#C/N=c1/cc(O)[nH]c(N)n1	66324220	VPKXFLUAGAEVHE-UHFFFAOYSA-N	151.129	-0.921	0	50	ABAA	
CN(C)c1ncnc2c1NC(=O)CN2	408525996	PWFBBRPPSRBSMC-UHFFFAOYSA-N	193.210	-0.093	0	50	ABAA	
C=CC(=O)NCCc1cn(C)nn1	585141639	WODRAPPQJVVDOC-UHFFFAOYSA-N	180.211	-0.340	0	50	ABAA	
O=C(O)c1cn(C(F)(F)CO)nn1	675050878	XEZZHTSOIOUHHR-UHFFFAOYSA-N	193.109	-0.482	0	50	ABAA	
C[C@H](NCC(=O)O)C(=O)O	3884275	XYUPSBLFPTWJLC-VKHMYHEASA-N	147.130	-0.866	0	50	ABAA	in-vitro
CC(=O)CN1CCOCC1	19092639	LOBSVGRXQAHJDT-UHFFFAOYSA-N	143.186	-0.092	0	50	ABAA	in-vitro
CC(=O)NCC(=O)N(C)C	34627799	ZRVISOPSRUBVQK-UHFFFAOYSA-N	144.174	-0.789	0	50	ABAA	in-vitro
CCOC(=O)c1ncnnc1N	148844107	IXUUQZZLBQFZPR-UHFFFAOYSA-N	168.156	-0.370	0	50	ABAA	
O=C1N[C@H]2CCN[C@H]1C2	201508492	HKYILJYPUXYXKL-WHFBIAKZSA-N	126.159	-0.763	0	50	ABAA	
COCCNC(=O)C(=O)c1ccc[nH]1	253425013	NSDHLOMGVSPNTK-UHFFFAOYSA-N	196.206	-0.040	0	50	ABAA	
O=S(=O)(O)[C@H](O)c1ccccn1	6500276	NXUYDMFMNBZBMY-LURJTMIESA-N	189.192	-0.040	0	50	ABAA	
CC(C)S(=O)(=O)CCO	32005708	WXNMEPBMNZFWCC-UHFFFAOYSA-N	152.215	-0.198	0	50	ABAA	in-vitro
CO[C@H]1CN(C)C[C@@H]1N	33414657	OHPHQGOFOZCOHP-WDSKDSINSA-N	130.191	-0.726	0	50	ABAA	
C[C@@H]1CN(CCO)C[C@@H](C)N1	70543219	IFDQXBVXNPTBNP-HTQZYQBOSA-N	158.245	-0.339	0	50	ABAA	
CN[C@@H]1CCNC1	89221204	NGZYRKGJWYJGRS-RXMQYKEDSA-N	100.165	-0.432	0	50	ABAA	in-vitro
Cn1cc(-n2ncc(N)n2)cn1	161862799	NTXDKDFKBFINFT-UHFFFAOYSA-N	164.172	-0.417	0	50	ABAA	
O[C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]1[C@H]1[C@H]2[C@H]3[C@H]1[C@H]4O	247777248	XPRBZRUGYHJOGG-JZGGPKMHSA-N	164.204	-0.294	0	50	ABAA	
O=C1NC[C@@H](O)n2nccc21	409422256	ZVVXYYDTVFOPLQ-RXMQYKEDSA-N	153.141	-0.883	0	50	ABAA	
C=CC(=O)N1C[C@H](O)C[C@H]1COC	1776004460	KRWLWHCRDAIFIH-JGVFFNPUSA-N	185.223	-0.219	0	50	ABAA	
NC1(C(=O)O)CC(O)(C(F)(F)F)C1	1857778197	MULVSPGZPKTWQT-UHFFFAOYSA-N	199.128	-0.144	0	50	ABAA	
COC(=O)[C@]1(N)C[C@@H](O)C12CCC2	1857779856	RRWUIKBXJDJOJQ-HZGVNTEJSA-N	185.223	-0.208	0	50	ABAA	
CS(=O)(=O)CCS(C)(=O)=O	1679002	QJNULWKDWXIXLJ-UHFFFAOYSA-N	186.254	-0.924	0	50	ABAA	
Cn1cc(N)c(C(N)=O)n1	2558393	PKAKWMDYLMOHOG-UHFFFAOYSA-N	140.146	-0.899	0	50	ABAA	in-vitro
N[C@H](C(=O)O)[C@@H](O)c1cccnc1	3091357	FHHXXEYZWSACRS-BQBZGAKWSA-N	182.179	-0.473	0	50	ABAA	
O=C1CCNN1	15424494	NDGRWYRVNANFNB-UHFFFAOYSA-N	86.094	-0.989	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC(O)CC1	19780673	UPEFDWJLNXWMOW-UHFFFAOYSA-N	179.241	-0.597	0	50	ABAA	in-vitro
O=c1[nH]nc([C@@H]2CCCN2)[nH]1	42040505	IVIHAAAPBFQIIS-BYPYZUCNSA-N	154.173	-0.478	0	50	ABAA	
NS(=O)(=O)CCc1cnccn1	139791028	FCGJVKZQICAHDU-UHFFFAOYSA-N	187.224	-0.692	0	50	ABAA	
CCC[C@@H](C(=O)O)S(N)(=O)=O	141670455	WBJIIDOMBNFSDV-BYPYZUCNSA-N	181.213	-0.472	0	50	ABAA	in-vitro
CCOC(=O)[C@@H](N)CC(C)=O	168985570	IGWSNQJUXWKSJU-LURJTMIESA-N	159.185	-0.144	0	50	ABAA	in-vitro
Cn1cc(C=C(C(=O)O)C(=O)O)cn1	216702470	PSHPIBFZWYGQAA-UHFFFAOYSA-N	196.162	-0.027	0	50	ABAA	
C[C@](N)(CO)C(F)F	575450905	GYYMLBFAXQGQPU-BYPYZUCNSA-N	125.118	-0.039	0	50	ABAA	
O=C1NC(=O)C(F)(F)C1(F)F	1728889	LHNPDXSWOZFOAO-UHFFFAOYSA-N	171.049	-0.087	0	50	ABAA	in-vitro
COC(=O)c1cc(=O)[nH]n1C	1735006	IYAQFZAPKKWPNU-UHFFFAOYSA-N	156.141	-0.500	0	50	ABAA	in-vitro
O=C(O)CSC1=NCCN1	19593711	MXQQZVRKFFMIKG-UHFFFAOYSA-N	160.198	-0.237	0	50	ABAA	in-vitro
Cc1noc(COCC(=O)O)n1	20441092	HCLXDMHMZNTZMP-UHFFFAOYSA-N	172.140	-0.021	0	50	ABAA	in-vitro
O=C(O)CN1CCC[C@H](O)C1	42227693	FVWNVXIYNYGOAS-LURJTMIESA-N	159.185	-0.472	0	50	ABAA	in-vitro
O[C@H]1C[C@H](O)C1	238855801	STENYDAIMALDKF-JPYJGEKTSA-N	88.106	-0.498	0	50	ABAA	
O[C@H]1[C@H]2CNC[C@@H]1COC2	306388593	UGQYYCAVFWFHOP-KVSKUHBBSA-N	143.186	-0.787	0	50	ABAA	
CC(=O)OCN[N+](C)=O	334138808	OHVWIBVUEFQIRH-UHFFFAOYSA-N	133.127	-0.580	0	50	ABAA	in-vitro
Cc1cn(C)c(=O)n(C)c1=O	246220	BHWQEVXICGSHEW-UHFFFAOYSA-N	154.169	-0.608	0	50	ABAA	
O=C(O)[C@@H]1CC[C@H](C(=O)O)O1	1672238	CWZQRDJXBMLSTF-ZXZARUISSA-N	160.125	-0.297	0	50	ABAA	in-vitro
C[C@H]1CCNC[C@@H]1O	72231403	HJZMLEOVXMKSOU-WDSKDSINSA-N	115.176	-0.023	0	50	ABAA	in-vitro
NOCc1cc(=O)c(O)cn1O	136821886	QKQUBDGKWBYTOO-UHFFFAOYSA-N	172.140	-0.819	0	50	ABAA	
CC(=O)N1CC2(CCNC2)C1	218608973	GTLSMKNLBDCAOQ-UHFFFAOYSA-N	154.213	-0.172	0	50	ABAA	
CC1(C)CNC[C@@H](O)[C@@H](O)C1	1775956012	HBEQEIKJVPVWNU-NKWVEPMBSA-N	159.229	-0.272	0	50	ABAA	
NCCSCCO	1575892	ZRZOERYTFAWUQQ-UHFFFAOYSA-N	121.205	-0.329	0	50	ABAA	in-vitro
Nc1ccc2c(=O)[nH]c(=O)[nH]c2c1	1660228	YJVIGCMCVAFCCB-UHFFFAOYSA-N	177.163	-0.201	0	50	ABAA	in-vitro
CCCNc1cc(=O)n(C)c(=O)n1C	2931590	KQHLRFMQDRAHMC-UHFFFAOYSA-N	197.238	-0.094	0	50	ABAA	
C[C@H]1CNC[C@H]1C(=O)O	4202767	FLYSYPZJEXSTBV-CRCLSJGQSA-N	129.159	-0.074	0	50	ABAA	
O=S1(=O)N=C(O)C(O)=N1	6158051	LAFLLRPAOVGCDY-UHFFFAOYSA-N	150.115	-0.842	0	50	ABAA	
C[C@@H]1CNC(=O)NC1=O	6437922	NBAKTGXDIBVZOO-GSVOUGTGSA-N	128.131	-0.538	0	50	ABAA	endogenous,in-man
C[C@H](N)CN(C)C	19735137	RRQHLOZQFPWDCA-YFKPBYRVSA-N	102.181	-0.105	0	50	ABAA	in-vitro
CNC[C@@H]1CCC(=O)N1C	20441740	CUMJDXAYOUVNEC-LURJTMIESA-N	142.202	-0.173	0	50	ABAA	
O=C(O)c1cc2n(n1)CCNC2	67842358	BOPOKWDSMFKQMF-UHFFFAOYSA-N	167.168	-0.316	0	50	ABAA	
O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2CN1	1775955912	VKWJYGKXLQEJSF-RITPCOANSA-N	189.236	-0.833	0	50	ABAA	
C[C@H]1CN(C=O)CCN1C=O	122337	BIVIDKSECBOVNI-ZETCQYMHSA-N	156.185	-0.695	0	50	ABAA	
CC(=O)N[C@H](CC(=O)O)C(=O)O	262217	OTCCIMWXFLJLIA-SCSAIBSYSA-N	175.140	-0.950	0	50	ABAA	endogenous,in-vitro
OCCn1cncn1	2566780	CLVALLQETQTQMV-UHFFFAOYSA-N	113.120	-0.730	0	50	ABAA	in-vitro
CC[C@@H](C[C@@H](N)C(=O)O)C(=O)O	3200681	JPMICTZIAZZHCD-CRCLSJGQSA-N	175.184	-0.101	0	50	ABAA	
O=C(O)c1ccn2nnnc2c1	29866025	AMGKNMPSLZJKLZ-UHFFFAOYSA-N	164.124	-0.178	0	50	ABAA	in-vitro
O=C(C1CCNCC1)N1CCNCC1	32021112	LEBFHRAQVDYHQE-UHFFFAOYSA-N	197.282	-0.582	0	50	ABAA	in-vitro
O=C(O)[C@H]1[C@H]2C[C@H]3[C@@H](C2=O)[C@@]13C(=O)O	101020705	LRPLHIVHFSPAAZ-RTUYJWFOSA-N	196.158	-0.393	0	50	ABAA	
Cn1cnc2c1[C@@H](C(=O)O)CC(=O)N2	238855414	RPQDJHKKMMHHAZ-BYPYZUCNSA-N	195.178	-0.070	0	50	ABAA	
O=C1NCCNCC1(F)F	756959312	NLYJVFUVSZAWGD-UHFFFAOYSA-N	150.128	-0.659	0	50	ABAA	
O=S1(=O)CCN[C@@H]2CCCN21	1535541474	VNNMLQZYEMOKNX-LURJTMIESA-N	176.241	-0.659	0	50	ABAA	
CC[C@H](C)[C@H](N)C(=O)NCC(=O)O	1590840	UCGDDTHMMVWVMV-FSPLSTOPSA-N	188.227	-0.439	0	50	ABAA	endogenous,in-man
O=C([C@@H]1CCCNC1)N1CCOCC1	4312780	GPAQRKAOFPLUCJ-SECBINFHSA-N	198.266	-0.155	0	50	ABAA	in-vitro
C[C@H](O)COC[C@@H](C)O	12358875	AZUXKVXMJOIAOF-OLQVQODUSA-N	134.175	-0.235	0	50	ABAA	in-vitro
CCN1C[C@@H](N)CC1=O	19090005	WZJNMVREVPXRTJ-YFKPBYRVSA-N	128.175	-0.434	0	50	ABAA	in-vitro
Cc1cc(C)n(C[C@H](O)CO)c(=O)n1	19091239	JSVRIEDMQNZBHE-QMMMGPOBSA-N	198.222	-0.787	0	50	ABAA	in-vitro
COCCCN1CNC(=S)NC1	20421285	JMOCDRJLKLSISJ-UHFFFAOYSA-N	189.284	-0.282	0	50	ABAA	
CCOC(=O)[C@H](C)N1CCNCC1	22465971	LWPINFVZIFEBEG-QMMMGPOBSA-N	186.255	-0.157	0	50	ABAA	in-vitro
CN1CCOC[C@H]1CN	38759317	SDKGAFHSAMMJKY-ZCFIWIBFSA-N	130.191	-0.724	0	50	ABAA	in-vitro
C[C@@]1(N)CCC(=O)NC1=O	34581267	WTOYMYCNCNHMRN-ZCFIWIBFSA-N	142.158	-0.860	0	50	ABAA	in-vitro
NC(=O)c1[nH]cnc1C(=O)O	39057771	QUQAUBVKOVPUQO-UHFFFAOYSA-N	155.113	-0.793	0	50	ABAA	in-vitro
O=C(NCc1cc(CO)n[nH]1)C1CC1	1875308823	ZKXSLSSDHDAGOC-UHFFFAOYSA-N	195.222	-0.072	0	50	ABAA	
Cn1cc(C2=NO[C@@H](C(=O)O)C2)cn1	4487224	VLRMILATAWJGMK-SSDOTTSWSA-N	195.178	-0.002	0	50	ABAA	
O=CNCCCCNC=O	4529684	XAQWCVPBQWSGPA-UHFFFAOYSA-N	144.174	-0.741	0	50	ABAA	
CN1C(=O)CC[C@H]1CN	20441735	DKSAVRDCNKWFDA-YFKPBYRVSA-N	128.175	-0.434	0	50	ABAA	in-vitro
CCN1CCO[C@H](c2nnn[nH]2)C1	86653631	IUGJBQBEAZNGBN-LURJTMIESA-N	183.215	-0.407	0	50	ABAA	
NCC(F)(F)CN	91305520	HFPPZQKUJWIBJI-UHFFFAOYSA-N	110.107	-0.461	0	50	ABAA	in-vitro
COC(=O)[C@H]1NCc2c1cnn2C	1772801285	FCAQUQMDLKBHRU-ZETCQYMHSA-N	181.195	-0.263	0	50	ABAA	
OCCCO	1529437	YPFDHNVEDLHUCE-UHFFFAOYSA-N	76.095	-0.639	0	50	ABAA	in-vivo,metabolite
O=S1(=O)CC2(C1)OCCO2	1725111	LVBYRBVQEXEAQB-UHFFFAOYSA-N	164.182	-0.842	0	50	ABAA	
CC(=O)NCSC[C@H](N)C(=O)O	1806064	QFQYGJMNIDGZSG-YFKPBYRVSA-N	192.240	-0.775	0	50	ABAA	biogenic,in-vitro
COC(=O)[C@H]1Cc2nc[nH]c2CN1	19087937	RFEAQJBHALKQQR-ZCFIWIBFSA-N	181.195	-0.403	0	50	ABAA	in-vitro
CN1C[C@@H](CN)CC1=O	19088421	RYPUQUNUTILSAZ-RXMQYKEDSA-N	128.175	-0.577	0	50	ABAA	in-vitro
CCN1CCN(CCCN)CC1	19735207	XJKFIBMPFSXMBD-UHFFFAOYSA-N	171.288	-0.027	0	50	ABAA	in-vitro
CN(C)C(=O)CN1CCCNCC1	20281698	GOIDSLGRZLVRND-UHFFFAOYSA-N	185.271	-0.630	0	50	ABAA	in-vitro
CCOC(=O)CN1CCN(C)CC1	20303915	QETJQVJIERQYIQ-UHFFFAOYSA-N	186.255	-0.203	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C[C@@H]1CN	39117658	CMHSWRSLJXDXBH-RFZPGFLSSA-N	129.159	-0.246	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1C[C@@H]1C(=O)NC	1775965282	RAMJKPYBMNXMTN-NTSWFWBYSA-N	171.196	-0.068	0	50	ABAA	
CNCc1nnc(CO)s1	1857784187	MYZSRLLFJDZPAH-UHFFFAOYSA-N	159.214	-0.250	0	50	ABAA	
C=CC(=O)NC[C@@]1(C)COC(=O)N1	1875376371	VBCMGZSYNGJYOS-QMMMGPOBSA-N	184.195	-0.213	0	50	ABAA	
CC(C)[C@@H]1NC(=O)NC1=O	393726	PBNUQCWZHRMSMS-BYPYZUCNSA-N	142.158	-0.150	0	50	ABAA	biogenic,in-vitro
COC(=O)CC(=O)C(=O)O	1529730	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	146.098	-0.797	0	50	ABAA	in-vitro
S=C1NCCO1	5190638	UMURLIQHQSKULR-UHFFFAOYSA-N	103.146	-0.109	0	50	ABAA	biogenic,in-vitro
Cn1ccnc1CN	6658087	PZSMLGOAJXSDMK-UHFFFAOYSA-N	111.148	-0.121	0	50	ABAA	in-vitro
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	19334332	KBOJOGQFRVVWBH-SSDOTTSWSA-N	197.194	-0.459	0	50	ABAA	endogenous,in-man
CC(CN)CN	34305961	BDXGMDGYOIWKIF-UHFFFAOYSA-N	88.154	-0.460	0	50	ABAA	in-vitro
CC(C)(OCCN)OCCN	95100003	YDMYVTCIPQGGPB-UHFFFAOYSA-N	162.233	-0.327	0	50	ABAA	
C=CC(=O)N1C[C@H]2COC[C@@H](C1)O2	820436698	INUNUVYPORDSCN-OCAPTIKFSA-N	183.207	-0.201	0	50	ABAA	
CON1CCC(c2nn[nH]n2)CC1	888094367	NPVKFYIYEBLHFQ-UHFFFAOYSA-N	183.215	-0.060	0	50	ABAA	
CC[C@@H](N)C(=O)O	901329	QWCKQJZIFLGMSD-GSVOUGTGSA-N	103.121	-0.192	0	50	ABAA	endogenous,in-man
CC(=O)OCC(=O)O	1698817	MLXDUYUQINCFFV-UHFFFAOYSA-N	118.088	-0.366	0	50	ABAA	
CO[C@@H]1CS(=O)(=O)C[C@H]1OC	4176696	OSDHRUQHPRZLJH-PHDIDXHHSA-N	180.225	-0.555	0	50	ABAA	
COC[C@@H](CC(=O)O)C(=O)O	4831025	JRMIGLUYIVIFAU-SCSAIBSYSA-N	162.141	-0.192	0	50	ABAA	
CCN(CCO)N=O	5650340	HNQBPUIXFDQDRJ-UHFFFAOYSA-N	118.136	-0.018	0	50	ABAA	in-vitro
COC(=O)c1c[nH]c(=O)cn1	12417888	VNFXNPFSTYYFCZ-UHFFFAOYSA-N	154.125	-0.444	0	50	ABAA	
NC(=O)[C@H]1CCC[C@H]1C(N)=O	15635785	MLNHEBAJXZVWER-SYDPRGILSA-N	156.185	-0.627	0	50	ABAA	
CCOC(=O)c1cc(=O)[nH]cn1	21982432	RDEDWQDJPRDEBZ-UHFFFAOYSA-N	168.152	-0.053	0	50	ABAA	in-vitro
O=c1[nH]nco1	59522649	WTSXVIMLKCKWIW-UHFFFAOYSA-N	86.050	-0.637	0	50	ABAA	in-vitro
COC[C@H]1CNCCN(C)C1	141635939	LWVUAOZKJOFDKU-QMMMGPOBSA-N	158.245	-0.216	0	50	ABAA	
COC(=O)C(=O)N[C@@H]1CCCNC1	238358266	VPKCGFJPQRCMEG-ZCFIWIBFSA-N	186.211	-0.972	0	50	ABAA	
Nc1nc(=O)[nH]cc1F	896546	XRECTZIEBJDKEO-UHFFFAOYSA-N	129.094	-0.509	0	50	ABAA	biogenic,fda
COC(=O)N1CCNCC1	1589823	ZPJZSEHCMJYUPI-UHFFFAOYSA-N	144.174	-0.342	0	50	ABAA	in-vitro
CC(C)(N)COS(=O)(=O)O	1606273	RGXZRDJYNDJZBY-UHFFFAOYSA-N	169.202	-0.457	0	50	ABAA	
Nc1ncncn1	1685262	KCZIUKYAJJEIQG-UHFFFAOYSA-N	96.093	-0.546	0	50	ABAA	
O=S(=O)(O)CCCO	1736719	WQPMYSHJKXVTME-UHFFFAOYSA-N	140.160	-0.743	0	50	ABAA	in-vitro
Cn1c(O)nc2nc(O)[nH]c2c1=O	1845780	QFDRTQONISXGJA-UHFFFAOYSA-N	182.139	-0.932	0	50	ABAA	metabolite,world
O=c1[nH]ncc(NCCO)c1Cl	5728805	NPIGLJSFSMFETM-UHFFFAOYSA-N	189.602	-0.173	0	50	ABAA	
C[C@H]1Nc2[nH]c(N)nc(=O)c2N[C@@H]1C	8618569	ARHXUJTYUBUXBB-QWWZWVQMSA-N	195.226	-0.034	0	50	ABAA	in-vitro
N[C@@H]1C=CC[C@@H]1C(=O)O	39082960	NLCBWTXCWRLPIR-CRCLSJGQSA-N	127.143	-0.026	0	50	ABAA	
COC(=O)/C=C\c1n[nH]c(N)n1	78496541	FOOWMEUCNCAWSD-IHWYPQMZSA-N	168.156	-0.427	0	50	ABAA	
CCOC(=O)C12CNCC1CNC2	114864403	GBFBZKZBDOMPDH-UHFFFAOYSA-N	184.239	-0.642	0	50	ABAA	in-vitro
C[S@](=O)C1CNC1	306489230	LJILJXHAHZLBPY-ZETCQYMHSA-N	119.189	-0.663	0	50	ABAA	
CC(C)[C@]1(N)CCNC1=O	1875337328	RHKJOXPUOBMWLV-SSDOTTSWSA-N	142.202	-0.140	0	50	ABAA	
NCc1cncnc1	6667028	USRYWZFLGFQQEB-UHFFFAOYSA-N	109.132	-0.065	0	50	ABAA	in-vitro
COC(=O)c1ccc[n+](OC)c1	15781064	WZRXIPSOLIYZFJ-UHFFFAOYSA-N	168.172	-0.181	0	50	ABAA	
Oc1cnc(N2CCNCC2)nc1	26898689	QLKRAKYZQCJDSA-UHFFFAOYSA-N	180.211	-0.408	0	50	ABAA	
Cn1c(CO)n[nH]c1=S	34463029	IBWZWRZRXBVCRS-UHFFFAOYSA-N	145.187	-0.030	0	50	ABAA	in-vitro
COC(=O)[C@@H](N)CSCCCO	69947546	BKMLHXRKZSAZCL-LURJTMIESA-N	193.268	-0.398	0	50	ABAA	
CC(=O)N1CC(CO)C1	83138045	KINXUALDMMDUBG-UHFFFAOYSA-N	129.159	-0.543	0	50	ABAA	
CC(=O)NCC(=O)O	1683660	OKJIRPAQVSHGFK-UHFFFAOYSA-N	117.104	-0.793	0	50	ABAA	endogenous,in-man
C[C@@H](CN)CO	2530282	FVXBTPGZQMNAEZ-BYPYZUCNSA-N	89.138	-0.427	0	50	ABAA	in-vitro
O=CN[C@@H](Cc1cnc[nH]1)C(=O)O	35024675	WFQVSLVQIFFQQN-LURJTMIESA-N	183.167	-0.849	0	50	ABAA	endogenous,in-vitro
CC(=O)N1CCC[C@H](C(N)=O)C1	37387351	MIFWTSLDLPGOCM-ZETCQYMHSA-N	170.212	-0.270	0	50	ABAA	in-vitro
NNC1CSC1	91692968	LULIHVHEFKJJNF-UHFFFAOYSA-N	104.178	-0.435	0	50	ABAA	in-vitro
OC[C@@H]1N[C@H]2C=C[C@H]1C2	255997717	QSBGEVOWMREJOW-ACZMJKKPSA-N	125.171	-0.105	0	50	ABAA	
O[C@H]1[C@H]2CC[C@@H](CN2)[C@H]1O	601012589	PFJYNTUGONXYSQ-WNJXEPBRSA-N	143.186	-0.910	0	50	ABAA	
COC[C@@H]1NC[C@@H](OC)[C@H]1OC	1857782021	FZAXZIQYFPDMAH-RNJXMRFFSA-N	175.228	-0.365	0	50	ABAA	
CC1(C)O[C@H](CO)[C@@H](CO)O1	281675	INVRLGIKFANLFP-PHDIDXHHSA-N	162.185	-0.509	0	50	ABAA	in-vitro
OCn1ccnc1	12957939	XPPVBKJELBDMMR-UHFFFAOYSA-N	98.105	-0.167	0	50	ABAA	
CO[C@@H]1CCNC1	14632026	BWRWNUQAQPAYCK-RXMQYKEDSA-N	101.149	-0.005	0	50	ABAA	in-vitro
CCN[C@@H](C)CO	19092411	SGBGCXQCQVUHNE-YFKPBYRVSA-N	103.165	-0.023	0	50	ABAA	in-vitro
CNC[C@H]1CCCN1	32218013	HFRAIQDUWJODKF-ZCFIWIBFSA-N	114.192	-0.042	0	50	ABAA	
COC(=O)[C@H]1COC[C@H]1N	78724404	YQKCZMNEYIICEE-CRCLSJGQSA-N	145.158	-0.867	0	50	ABAA	in-vitro
C1NC[C@@H]2COC[C@@H]12	82411790	HQQVXVKQOPZRBJ-PHDIDXHHSA-N	113.160	-0.148	0	50	ABAA	in-vitro
O=S1(=O)CCC12CNC2	95628902	WMUZKYIHZUIZQG-UHFFFAOYSA-N	147.199	-0.853	0	50	ABAA	in-vitro
CN1C[C@H]2CCNC[C@H]2C1=O	95742879	BVBFTJUIOLVKRS-RNFRBKRXSA-N	154.213	-0.316	0	50	ABAA	
CN1[C@@H]2COC[C@H]1C[C@H](N)C2	165317988	CILASSWFNKAKIM-RNLVFQAGSA-N	156.229	-0.193	0	50	ABAA	in-vitro
N[C@@H]1C[C@@H](O)[C@H]1n1cccn1	253428956	ROPAYOUEKKPZNL-QYNIQEEDSA-N	153.185	-0.484	0	50	ABAA	
COC(=O)c1nnn(C)c1C=O	1772769933	KCDJUZFUSFPGJO-UHFFFAOYSA-N	169.140	-0.586	0	50	ABAA	
O=COCCOC=O	1648256	IKCQWKJZLSDDSS-UHFFFAOYSA-N	118.088	-0.668	0	50	ABAA	
CNC[C@@H]1CCCN(CCO)C1	19088908	XPFVLMOQKPPFHP-VIFPVBQESA-N	172.272	-0.090	0	50	ABAA	in-vitro
O=C(O)c1cc(O)[nH]c(=O)c1	19202599	CSGQJHQYWJLPKY-UHFFFAOYSA-N	155.109	-0.221	0	50	ABAA	in-vitro
Nc1nc(CC(=O)N2CCCC2)n[nH]1	40162919	PROBRELCROBMEG-UHFFFAOYSA-N	195.226	-0.448	0	50	ABAA	in-vitro
CC(C)NC(=O)CN[C@H](C)CCO	65386226	VMZYZECKJXGCBF-MRVPVSSYSA-N	188.271	-0.129	0	50	ABAA	
C[C@H]1C(=O)Nc2ncnn2C1=O	158753281	ZCULQZGGUOMWPL-VKHMYHEASA-N	166.140	-0.494	0	50	ABAA	
CNC(=O)[C@]1(F)CCNC1	219192964	GMUDJMRTAJIXAW-LURJTMIESA-N	146.165	-0.566	0	50	ABAA	
COC(=O)[C@H]1NCCc2n[nH]cc21	259905426	XZJAXPJYGHNEPY-ZETCQYMHSA-N	181.195	-0.231	0	50	ABAA	
COC(=O)[C@]1(N)C[C@H](O)C12CCC2	1857779857	RRWUIKBXJDJOJQ-IMTBSYHQSA-N	185.223	-0.208	0	50	ABAA	
OC[C@@H]1CCCN1	391904	HVVNJUAVDAZWCB-YFKPBYRVSA-N	101.149	-0.269	0	50	ABAA	biogenic,in-vitro
N[C@H](C(=O)O)[C@@H]1CC(Cl)=NO1	3871381	QAWIHIJWNYOLBE-OKKQSCSOSA-N	178.575	-0.261	0	50	ABAA	biogenic,in-man
O=C(O)C[C@@H]1CNCCO1	4202803	TWCXRVFSIAWFMA-RXMQYKEDSA-N	145.158	-0.551	0	50	ABAA	in-vitro
C[C@@H](O)CN(C[C@@H](C)O)C[C@@H](C)O	12358891	SLINHMUFWFWBMU-IWSPIJDZSA-N	191.271	-0.569	0	50	ABAA	
O=C1CCCN1CCCO	14806511	CVDGNRZPDAXOQO-UHFFFAOYSA-N	143.186	-0.009	0	50	ABAA	in-vitro
Cc1nc(CO)no1	14988026	QAMJOTCGJONJDI-UHFFFAOYSA-N	114.104	-0.130	0	50	ABAA	in-vitro
NC(=O)[C@@H]1C[C@H]1C(=O)O	37461416	WYCFAOQMGVSOAG-PWNYCUMCSA-N	129.115	-0.808	0	50	ABAA	in-vitro
CC(=O)NC[C@@H](C)CN	44069285	KPYAYJPVNXTYPE-YFKPBYRVSA-N	130.191	-0.283	0	50	ABAA	in-vitro
CCN1CC(CN)C1	84988046	JEPWLORERBTIOD-UHFFFAOYSA-N	114.192	-0.103	0	50	ABAA	
N[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2	100163238	YKLWNGBAMDGQQX-KVTDHHQDSA-N	155.153	-0.648	0	50	ABAA	
CC1(C)O[C@H]2[C@H](O)C[C@H](N)[C@H]2O1	117258008	AXPYGRDXRLICKY-WNJXEPBRSA-N	173.212	-0.402	0	50	ABAA	
Nc1cnc2[nH]ccn2c1=O	135648988	LQKYDGVIAXXRRA-UHFFFAOYSA-N	150.141	-0.395	0	50	ABAA	
O=C(O)[C@@H]1CSCN1	967473	DZLNHFMRPBPULJ-VKHMYHEASA-N	133.172	-0.267	0	50	ABAA	world
COCC(=O)COC	1420536	SZVHDRLVQJXQBT-UHFFFAOYSA-N	118.132	-0.152	0	50	ABAA	in-vitro
O[C@H]1CCC[C@H]1O	12363441	VCVOSERVUCJNPR-SYDPRGILSA-N	102.133	-0.108	0	50	ABAA	in-vitro
COC(=O)[C@@H](CN)Cc1cnn(C)c1	20579546	DWQKQAMJZYZXJZ-MRVPVSSYSA-N	197.238	-0.290	0	50	ABAA	in-vitro
C[C@@H](CO)n1cncn1	33414651	DOCGNFWFMFMJGR-YFKPBYRVSA-N	127.147	-0.169	0	50	ABAA	in-vitro
NC(=O)c1ccc(C(N)=O)nc1	33961469	LEIAZUKOBVWTEH-UHFFFAOYSA-N	165.152	-0.721	0	50	ABAA	in-vitro
Cn1ccc(OCC(=O)O)n1	211854350	MBIXSLVBDRYUMH-UHFFFAOYSA-N	156.141	-0.117	0	50	ABAA	
C=CC(=O)N1CCN2CCOC[C@@H]2C1	863970583	MUAUYOBDSYJMHL-VIFPVBQESA-N	196.250	-0.285	0	50	ABAA	
C[C@H](N)Cn1cc(C(=O)O)cn1	1772716179	VQKFSRTUCZOVOM-YFKPBYRVSA-N	169.184	-0.072	0	50	ABAA	
O=C(O)c1cn([C@@H]2COCC2=O)nn1	1775954991	FOTCEWXVJUWXOL-RXMQYKEDSA-N	197.150	-0.883	0	50	ABAA	
NC(=S)C(=S)N1CCOCC1	279477	WHVYLXZCRIJQAC-UHFFFAOYSA-N	190.293	-0.068	0	50	ABAA	
CC(=O)CCO	1672523	LVSQXDHWDCMMRJ-UHFFFAOYSA-N	88.106	-0.042	0	50	ABAA	in-vivo
C[C@@](N)(CCC(=O)O)C(=O)O	1700280	QHSCIWIRXWFIGH-ZCFIWIBFSA-N	161.157	-0.347	0	50	ABAA	in-vitro
COC(=O)CCN1CCOCC1	19691847	YMSLLIGKMYXCPK-UHFFFAOYSA-N	173.212	-0.118	0	50	ABAA	
C[C@@H]1CN1	32098892	OZDGMOYKSFPLSE-GSVOUGTGSA-N	57.096	-0.022	0	50	ABAA	in-vitro
NNc1cc(C(N)=O)ccn1	51121957	WCDJEOVBMJELNK-UHFFFAOYSA-N	152.157	-0.534	0	50	ABAA	
C[C@@H]1C(=O)N(CC(=O)O)C(=O)[C@H]1C	117870977	HKLUUCPPHRXGEY-WHFBIAKZSA-N	185.179	-0.288	0	50	ABAA	
O=[S@@](O)c1cn[nH]c1	139725168	ATCOZEZEEYPQAB-UHFFFAOYSA-N	132.144	-0.010	0	50	ABAA	
OCCn1cccn1	1671842	DXFBKDSQMUFYLD-UHFFFAOYSA-N	112.132	-0.125	0	50	ABAA	in-vitro
O=C1CC(CO)C1	38540886	NPBDXRSQLIOUGJ-UHFFFAOYSA-N	100.117	-0.042	0	50	ABAA	in-vitro
CN[C@H]1CCCNC1	95192363	LJAXTAOSOVPBQH-LURJTMIESA-N	114.192	-0.042	0	50	ABAA	in-vitro
CC(=O)N1[C@H]2CNC[C@H]1C2	209332194	XRNSOELZDRRIDZ-RNFRBKRXSA-N	140.186	-0.421	0	50	ABAA	
CC1(C)NCCCNC1=O	218557826	JWVMDEWTTFVQQL-UHFFFAOYSA-N	142.202	-0.126	0	50	ABAA	
C[C@@H](N)C1(S(C)(=O)=O)CC1	225751392	IFPDBWUNKTYZFA-RXMQYKEDSA-N	163.242	-0.089	0	50	ABAA	in-vitro
CCN1C[C@@H]2CNC[C@H]2C1=O	258096125	XILLNYUQXKFAOQ-NKWVEPMBSA-N	154.213	-0.316	0	50	ABAA	
CCOC(=O)[C@@]1(C)CNCCO1	584880047	WXTZITCSEKMBKU-MRVPVSSYSA-N	173.212	-0.072	0	50	ABAA	in-vitro
NC(=O)c1ncoc1[C@H]1[C@H]2CN[C@H]1C2	1775954746	FGNYECCTJUOKRQ-SRQIZXRXSA-N	193.206	-0.151	0	50	ABAA	
C=CC(=O)NC1CN(C(=O)C2CC2)C1	1875368876	BLSOKQXPBJGICP-UHFFFAOYSA-N	194.234	-0.091	0	50	ABAA	
CCOC(=O)Cc1ncn[nH]1	1076051	QWKGDUKXNRZJDH-UHFFFAOYSA-N	155.157	-0.090	0	50	ABAA	in-vitro
C[C@H](O)[C@H](C)[C@H](N)C(=O)O	5759722	OSCCDBFHNMXNME-YUPRTTJUSA-N	147.174	-0.585	0	50	ABAA	endogenous,in-man
Nc1cccc(S(N)(=O)=O)n1	39053896	GFQVENVAWVSTNP-UHFFFAOYSA-N	173.197	-0.689	0	50	ABAA	
O[C@H]1CCC[C@@H]1O	388467	VCVOSERVUCJNPR-WHFBIAKZSA-N	102.133	-0.108	0	50	ABAA	in-vitro
O=C(NCCCO)[C@@H]1CCCNC1	2524712	HAFLYGPOCOJZEQ-MRVPVSSYSA-N	186.255	-0.515	0	50	ABAA	in-vitro
N=C(N)NC(=N)N1CCCCC1	5413493	AWRTYWUCRPIUMW-UHFFFAOYSA-N	169.232	-0.110	0	50	ABAA	
Nc1nc(N)c2nc[nH]c2n1	7486121	MSSXOMSJDRHRMC-UHFFFAOYSA-N	150.145	-0.483	0	50	ABAA	in-vitro
CN1CCN(N)CC1	19167247	RJWLLQWLBMJCFD-UHFFFAOYSA-N	115.180	-0.893	0	50	ABAA	in-vitro
CC(C)NC(=O)CN1CCNCC1	19942920	FFOHTSTWXWJGQR-UHFFFAOYSA-N	185.271	-0.584	0	50	ABAA	in-vitro
COCCn1cc(C(=O)O)nn1	26515783	ROSNWRPXSJVOIW-UHFFFAOYSA-N	171.156	-0.377	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNC[C@H]1C(=O)OC	34085385	DEONENFBMPLKOR-PHDIDXHHSA-N	187.195	-0.832	0	50	ABAA	
OC[C@@H]1C[C@H]2NCCO[C@@H]2C1	109163912	QPULIRHEUKZFAT-BWZBUEFSSA-N	157.213	-0.254	0	50	ABAA	
O=C1C[C@H]2CC[C@@H](CN1)S2(=O)=O	306228428	FPMCDVAYTDSMRL-RITPCOANSA-N	189.236	-0.548	0	50	ABAA	in-vitro
N=c1nc(CNC(=O)CC2CC2)[nH][nH]1	1875319902	XPUOUOLWHJNLCL-UHFFFAOYSA-N	195.226	-0.366	0	50	ABAA	
CO[C@H](C)[C@H](N)C(=O)O	1700276	FYCWLJLGIAUCCL-DMTCNVIQSA-N	133.147	-0.567	0	50	ABAA	in-vitro
NCCCN(CCCN)CCCN	2556903	QMXSDTGNCZVWTB-UHFFFAOYSA-N	188.319	-0.665	0	50	ABAA	in-vitro
O=C(NCCO)C1CCNCC1	2576113	SGUNZEMSKPUFDM-UHFFFAOYSA-N	172.228	-0.906	0	50	ABAA	in-vitro
NCCN1CCC[C@H](CO)C1	23093678	QFUPBMCLHKJMPT-QMMMGPOBSA-N	158.245	-0.351	0	50	ABAA	in-vitro
CCn1cc(C(=O)O)nn1	50213127	ZOIAVKVPWOFRSG-UHFFFAOYSA-N	141.130	-0.004	0	50	ABAA	in-vitro
CC(C)[n+]1cc(=N)o[nH]1	59059390	KAGCMLALLZYFFZ-UHFFFAOYSA-N	128.155	-0.044	0	50	ABAA	
O=c1[nH]c2c(c(=O)[nH]1)SCC2	64034447	IJPJTZKMCHONTH-UHFFFAOYSA-N	170.193	-0.289	0	50	ABAA	in-vitro
CN(C)c1nc(=O)[nH]cc1F	70461066	ODSMLDZBFVDLKY-UHFFFAOYSA-N	157.148	-0.025	0	50	ABAA	
COC(=O)Cc1nnco1	91305827	FRRAYRPXMIBGSI-UHFFFAOYSA-N	142.114	-0.215	0	50	ABAA	in-vitro
CC1(C)OCc2c1[nH]c(=O)[nH]c2=O	95829766	WYLAWKQTHMSMCP-UHFFFAOYSA-N	182.179	-0.172	0	50	ABAA	
O=C1C=NCN=C1	100189748	UGQRHAHFAJFUFS-UHFFFAOYSA-N	96.089	-0.332	0	50	ABAA	
O=C(O)C1[C@H]2CNC[C@H]12	100764938	QWFCVBMSMZUVFU-IMJSIDKUSA-N	127.143	-0.464	0	50	ABAA	
CC(=O)n1ccc(=O)[nH]1	115961954	QAYRLKNRVJVHDK-UHFFFAOYSA-N	126.115	-0.164	0	50	ABAA	
O=C1CC2(CC(C(=O)O)C2)N1	1535639579	QALWTSCKKZRVBD-UHFFFAOYSA-N	155.153	-0.260	0	50	ABAA	
O=C1NCC2(CCNCC2)N1	1640491	XLZONOPLKJMTSW-UHFFFAOYSA-N	155.201	-0.579	0	50	ABAA	
NC(=O)[C@H]1CC=CC[C@H]1N	2387042	JXMUPIBGRUPBHN-NTSWFWBYSA-N	140.186	-0.235	0	50	ABAA	
O=C1CCN2CCCNC2=N1	5282917	RURNDCHHXZWRIB-UHFFFAOYSA-N	153.185	-0.432	0	50	ABAA	
O[C@@H]1C=CC[C@H]1O	32226588	VQWAZBMRMSMLPG-RFZPGFLSSA-N	100.117	-0.332	0	50	ABAA	
O=C1O[C@@H]2CN[C@H]1C2	35050079	WAWSGFGXFSUXIA-IMJSIDKUSA-N	113.116	-0.726	0	50	ABAA	
CC(C)N1CCO[C@H](c2nnn[nH]2)C1	86654846	WNWZJIIRNFKSOF-ZETCQYMHSA-N	197.242	-0.019	0	50	ABAA	
CN1CNC(=O)[C@@]12CCCNC2	95743357	PEYTVQLGZBLYLS-QMMMGPOBSA-N	169.228	-0.872	0	50	ABAA	
NC[C@H](O)CNC(=O)c1ccccn1	382490149	KGNXYTOEHRIZAM-ZETCQYMHSA-N	195.222	-0.869	0	50	ABAA	
CC(=O)NCCCS(=O)(=O)O	1554588	AFCGFAGUEYAMAO-UHFFFAOYSA-N	181.213	-0.600	0	50	ABAA	fda
COC(=O)C[C@H]1COCCN1	2527102	SUCYHGXECUURID-LURJTMIESA-N	159.185	-0.462	0	50	ABAA	in-vitro
COCO[C@H](C)CO	21984840	YNDXFEKPXUXDQS-RXMQYKEDSA-N	120.148	-0.012	0	50	ABAA	in-vitro
C[P@](=O)(O)C(N)=O	22017646	BKECPVTTWYEPGL-UHFFFAOYSA-N	123.048	-0.035	0	50	ABAA	
C1CC2(CCNC2)CN1	26897713	DDVRNOMZDQTUNS-UHFFFAOYSA-N	126.203	-0.041	0	50	ABAA	in-vitro
C[C@@H]1N=C(N)N=C(N(C)C)N1	34380900	GFICWFZTBXUVIG-SCSAIBSYSA-N	155.205	-0.832	0	50	ABAA	investigational
CO[C@@H]1COC[C@H]1N	62712730	NMZQNYFRBOGYLM-RFZPGFLSSA-N	117.148	-0.641	0	50	ABAA	
NC[C@H]1CCCC(=O)N1	68575384	KHOKAABYNKJTSO-RXMQYKEDSA-N	128.175	-0.386	0	50	ABAA	in-vitro
CCOC(=O)C1=NN=C(N)SC1	72194261	ROHSAKUNZTULMI-UHFFFAOYSA-N	187.224	-0.033	0	50	ABAA	
O=C(O)C12CC(O)(C1)C2	95347473	ZKOGUEYDDZLAJB-UHFFFAOYSA-N	128.127	-0.014	0	50	ABAA	
CCN1CCn2c(n[nH]c2=O)C1=O	96179461	VLNMMPIITALVCB-UHFFFAOYSA-N	182.183	-0.953	0	50	ABAA	
NS(=O)(=O)N1CC(F)(F)C1	117572841	SBGHHENIBRVZAI-UHFFFAOYSA-N	172.156	-0.859	0	50	ABAA	
OCCNC[C@@H](O)c1cccnc1	238705140	ZTYSDWLGFVSSBW-SECBINFHSA-N	182.223	-0.303	0	50	ABAA	
C=CC(=O)N(C)C1CS(=O)(=O)C1	1335325074	YBXPCZQRZWXPFF-UHFFFAOYSA-N	189.236	-0.572	0	50	ABAA	
CCN(CC)c1nc(N)nc(N)n1	1869706	LLOVZIWCKUWRTA-UHFFFAOYSA-N	182.231	-0.118	0	50	ABAA	in-vitro
O=C(NCCO)c1cc(O)cc(O)c1	2504533	HBICMRZCQLNXRU-UHFFFAOYSA-N	197.190	-0.180	0	50	ABAA	
COC(=O)c1nc(N)n[nH]1	2584075	OSZNPKRMPBUQLB-UHFFFAOYSA-N	142.118	-0.827	0	50	ABAA	in-vitro
NNc1nc2ccccc2c(=O)n1N	4294093	XVRQEQRJAXBHPD-UHFFFAOYSA-N	191.194	-0.604	0	50	ABAA	
C/C(NO)=C1\C=NC(=O)NC1=O	17046025	IXSSYZRLNVZFMP-ARJAWSKDSA-N	169.140	-0.440	0	50	ABAA	
CN1C[C@H](O)C[C@H]1C(=O)O	36419696	FMIPNAUMSPFTHK-UHNVWZDZSA-N	145.158	-0.864	0	50	ABAA	biogenic,in-vitro
COC[C@]1(CO)C(=O)C2CCN1CC2	68199944	BGBNULCRKBVAKL-SNVBAGLBSA-N	199.250	-0.341	0	50	ABAA	investigational
C[C@H](O)COC[C@H](C)O	388652	AZUXKVXMJOIAOF-WDSKDSINSA-N	134.175	-0.235	0	50	ABAA	in-vitro
N[C@H](CO)Cc1c[nH]cn1	388731	ZQISRDCJNBUVMM-YFKPBYRVSA-N	141.174	-0.728	0	50	ABAA	endogenous,in-man
CNCC(=O)N(C)C	2572092	CAGXPPQTXUCBOY-UHFFFAOYSA-N	116.164	-0.706	0	50	ABAA	biogenic,in-vitro
C/C(C(=O)O)=C(/CC(=O)O)C(=O)O	3869519	NUZLRKBHOBPTQV-ONEGZZNKSA-N	188.135	-0.053	0	50	ABAA	in-vitro
O=C(O)[C@@H]1C[C@@H](F)CN1	4899902	ZIWHMENIDGOELV-DMTCNVIQSA-N	133.122	-0.229	0	50	ABAA	in-vitro
CN1CC[C@H](F)[C@@H](N)C1	238309348	HLQIJIWWHUNNMY-WDSKDSINSA-N	132.182	-0.013	0	50	ABAA	
O=C1NCC2(CNC2)O1	238659792	JOSUSMBJSISVHN-UHFFFAOYSA-N	128.131	-0.932	0	50	ABAA	
CO[C@@H]1CN[C@](C)(CO)C1	536948299	YLAJHFVYSMCSJP-BQBZGAKWSA-N	145.202	-0.254	0	50	ABAA	in-vitro
O[C@@H]1[C@H]2CC[C@@H](NC2)[C@H]1O	601012586	PFJYNTUGONXYSQ-BDVNFPICSA-N	143.186	-0.910	0	50	ABAA	
Cn1[nH]c(C(F)(F)F)nc1=NN	1267971632	RLGFRAHZQXGWNN-UHFFFAOYSA-N	181.121	-0.459	0	50	ABAA	
CN1CC(=O)N(C)C1=S	402566	GKWNLFPHQCFFQJ-UHFFFAOYSA-N	144.199	-0.325	0	50	ABAA	in-vitro
COC(=O)c1cc(C(=O)OC)[nH]n1	1398262	SIPQVJNEQSWAOK-UHFFFAOYSA-N	184.151	-0.017	0	50	ABAA	in-vitro
CCOC(=O)C(=O)C(=O)OCC	1684559	DBKKFIIYQGGHJO-UHFFFAOYSA-N	174.152	-0.318	0	50	ABAA	in-vitro
Cc1nonc1CN	4344069	YKTPXKSUWIQBML-UHFFFAOYSA-N	113.120	-0.163	0	50	ABAA	in-vitro
CC[C@H](N)C(=O)N[C@H](C)C(=O)O	4760520	CXIYNQMIFYYQJC-UHNVWZDZSA-N	174.200	-0.687	0	50	ABAA	
CC(=O)NC[C@@H]1CNCCO1	35218762	UGPSGKBXOZVVCV-ZETCQYMHSA-N	158.201	-0.889	0	50	ABAA	in-vitro
O=C1[C@H]2CNC[C@H]1COC2	100423723	XQGWHUPJSKFYSA-WDSKDSINSA-N	141.170	-0.579	0	50	ABAA	
CCO[C@@H]1COC[C@@H]1N	199491373	DHKFYFFNUUVCHK-NTSWFWBYSA-N	131.175	-0.251	0	50	ABAA	
O=C(O)CC12CNC(=O)C(C1)C2	1772770657	PUKOIBDTICZHSW-UHFFFAOYSA-N	169.180	-0.013	0	50	ABAA	
NC[C@H]1CCN(c2cnnc(O)c2)C1	1800409715	KFGXJZWXIOXPID-SSDOTTSWSA-N	194.238	-0.033	0	50	ABAA	
NNc1ncnc2[nH]cnc12	2383126	IUEISQYNCXVHTJ-UHFFFAOYSA-N	150.145	-0.362	0	50	ABAA	biogenic,in-vitro
c1ncnc(N2CCNCC2)n1	2540621	QKOFSFOOALTCPW-UHFFFAOYSA-N	165.200	-0.719	0	50	ABAA	in-vitro
CN1C[C@@H]2C[C@H]1CN2	22026847	YFDRYBUJCGOYCQ-WDSKDSINSA-N	112.176	-0.338	0	50	ABAA	in-vitro
CC(=O)N1CCC[C@@H](C(N)=O)C1	37387353	MIFWTSLDLPGOCM-SSDOTTSWSA-N	170.212	-0.270	0	50	ABAA	in-vitro
O=C1CC[C@@H](C(=O)O)NC1	39294163	YXHXRACVAHDTEL-YFKPBYRVSA-N	143.142	-0.608	0	50	ABAA	in-vitro
O=C(O)/C=C\c1n[nH]c(=O)[nH]1	79124119	KVHXGAAKITUNCJ-UPHRSURJSA-N	155.113	-0.804	0	50	ABAA	
NC(=O)C[C@H](N)C(F)(F)F	19795285	FUSSGZXYMBXVGS-REOHCLBHSA-N	156.107	-0.249	0	50	ABAA	in-vitro
CCN1C[C@@H](C)NCC1=O	35270126	HKAYDMPIWDDERB-ZCFIWIBFSA-N	142.202	-0.173	0	50	ABAA	in-vitro
N[C@H](C(=O)O)C1COC1	38433653	RMQBFQWTJJLVRW-BYPYZUCNSA-N	131.131	-0.955	0	50	ABAA	in-vitro
C[C@H](N)c1ncn[nH]1	42041018	IMLWJUNNDJGOPB-VKHMYHEASA-N	112.136	-0.176	0	50	ABAA	in-vitro
NC[C@H]1CCC(=O)NC1	82411211	IASZWPMYNYDRFL-RXMQYKEDSA-N	128.175	-0.529	0	50	ABAA	in-vitro
O=C1NC[C@H]2CC[C@H]1N2	100103376	GTHHTBKYROANEX-RFZPGFLSSA-N	126.159	-0.763	0	50	ABAA	in-vitro
Cn1c(=O)n2n(c1=O)[C@H]1CC[C@H]2C1	101048790	SPAQRXOQXHWLPR-WDSKDSINSA-N	181.195	-0.372	0	50	ABAA	
O=C1C[C@]2(CCCNC2)N1	133004514	UWHZBGWQPZJOSL-ZETCQYMHSA-N	140.186	-0.372	0	50	ABAA	
N#CN1CC[C@H](CO)C1	168232049	ZGEIVRSLUSDXIJ-LURJTMIESA-N	126.159	-0.218	0	50	ABAA	
O=C1N[C@@H]2CCNC[C@@H]2O1	205682002	JCJXPQUDQXMSLG-UHNVWZDZSA-N	142.158	-0.543	0	50	ABAA	
O=C1CN[C@@H]([C@H]2CCCNC2)CN1	669378970	QVXSCKSOKXLINX-JGVFFNPUSA-N	183.255	-0.926	0	50	ABAA	
CNc1nc2[nH]cnc2c(=O)[nH]1	402941	SGSSKEDGVONRGC-UHFFFAOYSA-N	165.156	-0.312	0	50	ABAA	endogenous,in-man
[O-][n+]1ccc(CO)cc1	404461	ZJGXPKKVSNSGRJ-UHFFFAOYSA-N	125.127	-0.188	0	50	ABAA	
O=S1(=O)C=C[C@H](O)C1	3865978	UGEUCEAIWUTYIC-BYPYZUCNSA-N	134.156	-0.711	0	50	ABAA	in-vitro
C1CO[C@H]2COCC[C@@H]2N1	24181230	PMVVAENUEIYCPG-BQBZGAKWSA-N	143.186	-0.236	0	50	ABAA	
NC(=O)c1ncsc1N	66055291	RMTWCCFQMSROIY-UHFFFAOYSA-N	143.171	-0.176	0	50	ABAA	in-vitro
O[C@H]1C[C@H]2CNCCN2C1	101781477	VLVMRQREBYGIBY-BQBZGAKWSA-N	142.202	-0.975	0	50	ABAA	
CS(=O)(=O)N1CCC[C@H]2O[C@H]2C1	257358801	WMRFIYQQORWQAJ-RQJHMYQMSA-N	191.252	-0.191	0	50	ABAA	
O=C1NCCO[C@H]2CCCN[C@@H]12	584883391	WDTACVPORBBWHF-NKWVEPMBSA-N	170.212	-0.747	0	50	ABAA	
O=C1NC[C@@H](O)n2cccc21	696508644	KIZCNXCZYKKIRM-ZCFIWIBFSA-N	152.153	-0.278	0	50	ABAA	
CC1(C)CC(=O)N[C@H]1CN	1535421275	VCEGWUKOJZZHAV-YFKPBYRVSA-N	142.202	-0.140	0	50	ABAA	
CN[C@@H]1CS(=O)(=O)C1(C)C	1535541747	YEEZGEUIIRHBOQ-RXMQYKEDSA-N	163.242	-0.219	0	50	ABAA	
CNCCC(=O)O	1841100	VDIPNVCWMXZNFY-UHFFFAOYSA-N	103.121	-0.320	0	50	ABAA	in-vitro
Cn1ncc2nc[nH]c(=O)c21	8642693	JAFSZKZHCNWJIY-UHFFFAOYSA-N	150.141	-0.343	0	50	ABAA	
NC(=O)CN1CCC(C(=O)O)CC1	19090211	MVKQGOXTWKMUKN-UHFFFAOYSA-N	186.211	-0.732	0	50	ABAA	
N[C@@H]1CC[C@H]1O	39223823	WXKBWWIWJCCING-QWWZWVQMSA-N	87.122	-0.532	0	50	ABAA	in-vitro
COC(=O)CCOCCOCCO	97757249	ZWFWEUBKPURUHJ-UHFFFAOYSA-N	192.211	-0.425	0	50	ABAA	in-vitro
O[C@@H]1C[C@@H]2CNCC[C@@H]21	257830038	JDDCKTAOAQPSNK-DSYKOEDSSA-N	127.187	-0.023	0	50	ABAA	
Oc1nnnn1C1CCOCC1	1772717133	ZDBCCKNDWYFXIC-UHFFFAOYSA-N	170.172	-0.270	0	50	ABAA	
C[C@]1(C2CC2)NC(=O)NC1=O	129246	NSJNDFMJXLKSSR-SSDOTTSWSA-N	154.169	-0.006	0	50	ABAA	in-vitro
C[C@H](COC=O)OC=O	6036674	DUYOHDPGXMPOKD-RXMQYKEDSA-N	132.115	-0.279	0	50	ABAA	in-vitro
COc1nc(=O)[nH]cc1F	39053451	ASGDDXBMJFMJMY-UHFFFAOYSA-N	144.105	-0.082	0	50	ABAA	in-vitro
CNCCOCCC(=O)O	74525684	KCIBCMLJZUPOAJ-UHFFFAOYSA-N	147.174	-0.303	0	50	ABAA	in-vitro
O=C1CNCC(=O)N1CC(F)(F)F	96024132	SWYBWERTTXAOOE-UHFFFAOYSA-N	196.128	-0.493	0	50	ABAA	in-vitro
Nc1cnn([C@H]2CCC(=O)NC2)c1	116520315	PXLUSILRNMCAHZ-ZETCQYMHSA-N	180.211	-0.084	0	50	ABAA	
COC(=O)[C@H]1CN[C@H]1C	238333767	DGZOSYINTXQHTD-WHFBIAKZSA-N	129.159	-0.233	0	50	ABAA	
NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1N	247660962	SCQSHSJVMGGQKR-VWDOSNQTSA-N	152.197	-0.379	0	50	ABAA	
O=S1(=O)CC[C@H]2CNC[C@H]2C1	257832974	KGGKRJVWAUQRLW-BQBZGAKWSA-N	175.253	-0.360	0	50	ABAA	
COC(=O)C1CN(C2CCNCC2)C1	1246586849	PFWKSLKJPWSYAI-UHFFFAOYSA-N	198.266	-0.157	0	50	ABAA	
C=CC(=O)N[C@@H]1CCN(C(C)=O)C1	1336703126	WVVACLIBVPONGP-MRVPVSSYSA-N	182.223	-0.091	0	50	ABAA	
COC[C@]1(C(=O)O)CCC(=O)N1	1857784136	DDTUFYWEZOQHHS-ZETCQYMHSA-N	173.168	-0.634	0	50	ABAA	
CC(C)[C@H](NC=O)C(=O)O	398891	QBYYLBWFBPAOKU-YFKPBYRVSA-N	145.158	-0.158	0	50	ABAA	endogenous,in-vitro
Cn1ncnc1N	1067758	XBTDXUGMCUNQDP-UHFFFAOYSA-N	98.109	-0.603	0	50	ABAA	in-vitro
C[S@](=O)CC[C@@H](N)C(=O)O	1666580	QEFRNWWLZKMPFJ-PHNJOPHVSA-N	165.214	-0.833	0	50	ABAA	endogenous,in-man
COc1ccc(NN)nn1	10151793	XEUHRAAAPRMRHB-UHFFFAOYSA-N	140.146	-0.229	0	50	ABAA	
COC(=O)[C@@H]1CN1	12650106	ZWCVDRJTYFIPIV-VKHMYHEASA-N	101.105	-0.869	0	50	ABAA	in-vitro
CCS(=O)(=O)CCN(C)C	45069192	CYMXYFVSGCPHHS-UHFFFAOYSA-N	165.258	-0.017	0	50	ABAA	
CCOC(=O)[C@@H](O)[C@H]1CCOC1	50975692	ZLHNHDYYRVHBSP-BQBZGAKWSA-N	174.196	-0.053	0	50	ABAA	in-vitro
COC(=O)CN1CCNC1=O	169071366	QYODTVWSWAXUGA-UHFFFAOYSA-N	158.157	-0.815	0	50	ABAA	
Nc1ccc2c(c1)B(O)OC2	169746095	USCKQKQTFCBECF-UHFFFAOYSA-N	148.958	-0.514	0	50	ABAA	in-vitro
CO[C@H]1OCCO[C@H]1OC	390908	UOFNWHNRPMWMQL-OLQVQODUSA-N	148.158	-0.022	0	50	ABAA	
CN1CCN(C=O)CC1	394174	JQTMGOLZSBTZMS-UHFFFAOYSA-N	128.175	-0.610	0	50	ABAA	in-vivo
COC(=O)[C@@H](N)CCC(=O)O	1530091	SEWIYICDCVPBEW-BYPYZUCNSA-N	161.157	-0.649	0	50	ABAA	in-vitro
CC(=O)OC[C@H](CO)OC(C)=O	1640853	UXDDRFCJKNROTO-ZETCQYMHSA-N	176.168	-0.527	0	50	ABAA	endogenous,in-man
O=C(O)[C@@H]1C[C@@H]2C[C@@H]2N1	12621352	XBEMWFUKTKDJKP-YUPRTTJUSA-N	127.143	-0.179	0	50	ABAA	in-vitro
COC(=O)CN(C)C	36773880	LRZFEBJUJIQVDQ-UHFFFAOYSA-N	117.148	-0.279	0	50	ABAA	biogenic,in-vitro
CN(CCC(=O)O)CCC(=O)O	39648711	IPQKIOGNAKWLSO-UHFFFAOYSA-N	175.184	-0.132	0	50	ABAA	in-vitro
NC1(C2=NCCN2)CCC1	606243063	VSYCHGCLXPSWIN-UHFFFAOYSA-N	139.202	-0.131	0	50	ABAA	
CN(N=O)[C@@H]1CCS(=O)(=O)C1	4566300	PRZXZYVFNZCXQH-RXMQYKEDSA-N	178.213	-0.213	0	50	ABAA	in-vitro
c1cnnc(N2CCNCC2)c1	13470083	MIPXOMNITKFHDA-UHFFFAOYSA-N	164.212	-0.114	0	50	ABAA	in-vitro
C[C@@H](C(=O)O)n1cncn1	13479947	ZRELDOABWMTCKN-BYPYZUCNSA-N	141.130	-0.076	0	50	ABAA	in-vitro
CCNCCN1CCOCC1	23093671	OXQOOWBHUWQUMD-UHFFFAOYSA-N	158.245	-0.072	0	50	ABAA	in-vitro
CCNC1COC1	82487786	PKGRGAFKWPUUJW-UHFFFAOYSA-N	101.149	-0.005	0	50	ABAA	in-vitro
COc1nnccc1CO	217048496	MYRACUIRKNOXQE-UHFFFAOYSA-N	140.142	-0.023	0	50	ABAA	
CC1=NNC(=O)[C@@H]1C[C@H](C)O	238447761	FCLSMJBKGYMRDK-UJURSFKZSA-N	156.185	-0.121	0	50	ABAA	
N[C@H](C1CCC1)C1(O)COC1	958528627	XLEQKNFIWSEQNB-SSDOTTSWSA-N	157.213	-0.125	0	50	ABAA	
NCCc1nnc2n1CCOCC2	2100554922	IANHRTMJTOMAOW-UHFFFAOYSA-N	182.227	-0.648	0	50	ABAA	
O=C(O)[C@H]1C[C@H](F)CN1	2583796	ZIWHMENIDGOELV-IUYQGCFVSA-N	133.122	-0.229	0	50	ABAA	in-vitro
CC(C)COC[C@H](O)CNCCN	22596196	KIESFJYWNLWJSC-SECBINFHSA-N	190.287	-0.432	0	50	ABAA	
CSc1nc(CN)cc(=O)[nH]1	26441320	BJVVQDSUVDFVHA-UHFFFAOYSA-N	171.225	-0.050	0	50	ABAA	in-vitro
COC(=O)[C@H]1C[C@H]1CN	44547437	CMHSWRSLJXDXBH-WHFBIAKZSA-N	129.159	-0.246	0	50	ABAA	in-vitro
CN(CC(=O)O)C1CCNCC1	95470184	OXRSIRFWLGEGHU-UHFFFAOYSA-N	172.228	-0.245	0	50	ABAA	in-vitro
CC(=O)CCS(=O)(=O)N(C)C	259626286	FSLNGOKPZPISLA-UHFFFAOYSA-N	179.241	-0.143	0	50	ABAA	
COCCOC(=O)CC(N)=S	958527994	KSUFXDQFTWSWLI-UHFFFAOYSA-N	177.225	-0.148	0	50	ABAA	
COC[C@@H](N)[C@@]1(O)CCN(C)C1	958528754	UGICUGVBZJCXPC-HTQZYQBOSA-N	174.244	-0.973	0	50	ABAA	
COC[C@@]1(C(=O)O)C=CCN1	1875388284	UWZLEOLKGBOONP-SSDOTTSWSA-N	157.169	-0.384	0	50	ABAA	
CC(C)[C@@H](C(=O)O)[C@@H](O)C(=O)O	902054	RNQHMTFBUSSBJQ-RFZPGFLSSA-N	176.168	-0.211	0	50	ABAA	in-vivo
NC(=O)[C@H]1CCC[C@H](N)C1	12506719	FNMALDXUUZQFPN-WDSKDSINSA-N	142.202	-0.011	0	50	ABAA	in-vitro
Oc1n[nH]c2c1CCNC2	13859300	UPMMUUFLHUEUKP-UHFFFAOYSA-N	139.158	-0.239	0	50	ABAA	in-vitro
COC(=O)Cc1ncc(O)cn1	59099984	GOXXFOVXAUYLPR-UHFFFAOYSA-N	168.152	-0.102	0	50	ABAA	in-vitro
N[C@H](C(=O)O)[C@@H]1CCCOC1	82581553	BGPODSGVEGWTLX-RITPCOANSA-N	159.185	-0.175	0	50	ABAA	in-vitro
C[C@H]1CCn2nc(C(N)=O)nc2N1	235642669	VHEDIDUKEMCGMS-BYPYZUCNSA-N	181.199	-0.419	0	50	ABAA	
N[C@@]12C[C@H]3C[C@@H](C[C@@](N)(C1)C3=O)C2=O	247722719	BVVSEEPMQJVZRX-XCVPVQRUSA-N	194.234	-0.647	0	50	ABAA	
C=CS(=O)(=O)C[C@H](C)C(N)=O	390937	QMTPWVVMQXOMSH-YFKPBYRVSA-N	177.225	-0.334	0	50	ABAA	
Cn1cc(NN)cn1	82687706	ZOKGABPJDUBESW-UHFFFAOYSA-N	112.136	-0.294	0	50	ABAA	
[O-][n+]1ccnc2c(O)nc(O)nc21	253512459	YOILQGCAGLQVMX-UHFFFAOYSA-N	180.123	-0.931	0	50	ABAA	
CCN1CCN(C(=N)N)CC1	2441416	GOHSBAJKFRIIOK-UHFFFAOYSA-N	156.233	-0.483	0	50	ABAA	
CCOC(=O)CN1CCOCC1	19943188	SITMDWHJQROIPF-UHFFFAOYSA-N	173.212	-0.118	0	50	ABAA	in-vitro
CO[C@H]1CNC[C@H]1OC	34364340	CROOPTGQTSCWCM-OLQVQODUSA-N	131.175	-0.380	0	50	ABAA	
N[C@H](c1nccs1)C1(O)COC1	958528381	QOUBEQXVHNEOCI-RXMQYKEDSA-N	186.236	-0.096	0	50	ABAA	
COC(=O)c1ncnn1CCN	1875362446	FONSZUGSENUOMF-UHFFFAOYSA-N	170.172	-0.977	0	50	ABAA	
COC(=O)CC(=O)O	2146608	PBVZQAXFSQKDKK-UHFFFAOYSA-N	118.088	-0.366	0	50	ABAA	in-vitro
C[C@H](C(N)=O)n1cccn1	12398400	CVZRDDTXGDTKOJ-RXMQYKEDSA-N	139.158	-0.071	0	50	ABAA	in-vitro
CCN1CCN[C@@H](C)C1=O	15015304	NRCNPVKYFGMVNY-LURJTMIESA-N	142.202	-0.173	0	50	ABAA	in-vitro
CN1[C@@H]2COC[C@H]1C[C@@H](N)C2	115007992	CILASSWFNKAKIM-WHUPJOBBSA-N	156.229	-0.193	0	50	ABAA	in-vitro
C[C@@H]1NCC[C@@H]1N1CC[C@H](O)C1	601012656	XGFYCSJPRILFPG-CIUDSAMLSA-N	170.256	-0.197	0	50	ABAA	
NCCc1n[nH]cc1C(=O)O	1857783737	YUOFBVYQBKECCF-UHFFFAOYSA-N	155.157	-0.391	0	50	ABAA	
CC(C)[C@H](O)[C@@H](N)C(=O)O	1715388	ZAYJDMWJYCTABM-UHNVWZDZSA-N	147.174	-0.585	0	50	ABAA	in-vitro
Cn1ccc(C(N)=O)n1	13466603	DBSMXZFYDNXILM-UHFFFAOYSA-N	125.131	-0.481	0	50	ABAA	in-vitro
CCN[C@H](C)CO	19092414	SGBGCXQCQVUHNE-RXMQYKEDSA-N	103.165	-0.023	0	50	ABAA	in-vitro
CN(C)C(=O)NCC(=O)O	19092932	NIOSHQZHBSRBRU-UHFFFAOYSA-N	146.146	-0.658	0	50	ABAA	in-vitro
CC(=O)C(=O)N(C)C	39067382	JKKHZEVHQJZTNQ-UHFFFAOYSA-N	115.132	-0.336	0	50	ABAA	in-vitro
COCCc1nc(N)cc(=O)[nH]1	48873308	BEHVYUOSYSFZAU-UHFFFAOYSA-N	169.184	-0.459	0	50	ABAA	in-vitro
CC(C)(O)C1CNC1	72194408	ALDIUUDTUYLMIV-UHFFFAOYSA-N	115.176	-0.023	0	50	ABAA	in-vitro
C[C@H](N)C1(O)CCOCC1	115305717	KWYBBQAUSTWSKF-LURJTMIESA-N	145.202	-0.125	0	50	ABAA	
CC(=O)N1CC[C@]2(O)CCNC[C@H]2C1	253495643	MFCWCVADLJASLV-VHSXEESVSA-N	198.266	-0.421	0	50	ABAA	
Nc1cnc(N)nc1	1590037	DNACGYGXUFTEHO-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
COC[C@@H](CC(=O)OC)C(=O)OC	2167442	HYPQWVMAJDZMLL-ZCFIWIBFSA-N	190.195	-0.015	0	50	ABAA	
COC(=O)[C@H]1CNCCO1	34732642	RTITWBGWTASYEG-RXMQYKEDSA-N	145.158	-0.852	0	50	ABAA	in-vitro
COC(=O)CN	34781692	KQSSATDQUYCRGS-UHFFFAOYSA-N	89.094	-0.882	0	50	ABAA	in-vitro
CN1[C@H]2CC[C@H]1C(=O)NC2	255994487	PJMWVIXECNGQSY-WDSKDSINSA-N	140.186	-0.421	0	50	ABAA	
O=C1NC[C@@H](O)CC12CCNCC2	584883074	PGLKLRYVJYKCEP-ZETCQYMHSA-N	184.239	-0.763	0	50	ABAA	
C=CC(=O)N1[C@@H]2CO[C@H]3[C@@H]2OC[C@H]31	585122683	AKHCGPDZLDLZFX-SQEXRHODSA-N	181.191	-0.451	0	50	ABAA	
O=C1N[C@@H]2CCCC[C@@H]2N2CNN[C@H]12	605596847	OMRLPBIRGUWCRT-CSMHCCOUSA-N	196.254	-0.879	0	50	ABAA	
C[C@@H](O)Cn1cnc(N)c1	685951167	NSVIRIIJMJEJIX-RXMQYKEDSA-N	141.174	-0.154	0	50	ABAA	
Cn1ccn2ncc(CN)c2c1=O	1775954899	UWHKIEULAKAYOU-UHFFFAOYSA-N	178.195	-0.508	0	50	ABAA	
CN1CC(=O)NC1=O	5966178	RHYBFKMFHLPQPH-UHFFFAOYSA-N	114.104	-0.832	0	50	ABAA	endogenous,in-man
Cc1nc(CCN)no1	8729389	ZYLOHWGMUMUSKZ-UHFFFAOYSA-N	127.147	-0.121	0	50	ABAA	in-vitro
NC1=NCCO1	13588690	YAXGBZDYGZBRBQ-UHFFFAOYSA-N	86.094	-0.669	0	50	ABAA	in-vivo
CC(=O)N1CCC[C@H](O)C1	33414683	HTFMTRPNNXNQRN-ZETCQYMHSA-N	143.186	-0.010	0	50	ABAA	in-vitro
CS(=O)(=O)c1ccc(CN)nc1	71863738	XEHNFWVIZMCCBK-UHFFFAOYSA-N	186.236	-0.056	0	50	ABAA	in-vitro
C[C@@H]1CN[C@H](C(=O)O)[C@@H](C)O1	227695415	IGPQPRLYHWWCQS-PBXRRBTRSA-N	159.185	-0.164	0	50	ABAA	
O=C1NCC[C@H]2CCCN[C@H]12	242437314	BYGHYWQSVZRMPD-RQJHMYQMSA-N	154.213	-0.126	0	50	ABAA	
CC1(C)NC(=O)C2(CCNCC2)N1	1554770984	XTMIYXUZRQBOBU-UHFFFAOYSA-N	183.255	-0.436	0	50	ABAA	
COC(=O)CCC[C@H](O)[C@H](O)CO	2558230	RNMFWAFZUNVQOR-NKWVEPMBSA-N	192.211	-0.956	0	50	ABAA	in-vitro
Cc1nnnn1CCC(=O)O	4384320	BWHMAWHZWZJDKG-UHFFFAOYSA-N	156.145	-0.544	0	50	ABAA	in-vitro
C[C@H](N)C(=O)NC1CC1	11957312	WOGMZIHOIMCTJY-BYPYZUCNSA-N	128.175	-0.388	0	50	ABAA	
NC[C@@H]1CCC(=O)N1	13331596	GFOAHABINHRDKL-BYPYZUCNSA-N	114.148	-0.776	0	50	ABAA	in-vitro
CC(=O)N[C@@H](C)CC(=O)O	19092047	GONZZHIQIZBCNK-BYPYZUCNSA-N	145.158	-0.014	0	50	ABAA	in-vitro
CCOC(=O)C(=O)NCC(C)=O	98177466	ITJNGUUXCZIMTD-UHFFFAOYSA-N	173.168	-0.745	0	50	ABAA	
O=S1(=O)CCC[C@@]12CCNC2	257818951	FDRGMYKYAGTUFB-ZETCQYMHSA-N	175.253	-0.073	0	50	ABAA	
COC(=O)c1nc(C(=O)OC)n(C)n1	670428989	LGVMVWJAYHLTBF-UHFFFAOYSA-N	199.166	-0.612	0	50	ABAA	
C[C@H](O)CN(CCO)C[C@H](C)O	393565	HHKUQCFQGCCLGA-YUMQZZPRSA-N	177.244	-0.958	0	50	ABAA	
C[C@H](C(=O)O)[C@H](O)C(=O)O	895984	NPYQJIHHTGFBLN-HRFVKAFMSA-N	148.114	-0.847	0	50	ABAA	in-vitro
O=C(O)CC1CC(=O)NC(=O)C1	1666082	MLOIZNBOQITCOX-UHFFFAOYSA-N	171.152	-0.486	0	50	ABAA	
O=C1CCOCCN1	2583441	OXDIYMHNQAWSCL-UHFFFAOYSA-N	115.132	-0.477	0	50	ABAA	in-vitro
CNC(=O)CCCN	19441628	IJUCBGPQWGGYBV-UHFFFAOYSA-N	116.164	-0.529	0	50	ABAA	in-vitro
NCc1csnn1	36901782	CJIAPFQLVZPUQJ-UHFFFAOYSA-N	115.161	-0.003	0	50	ABAA	in-vitro
CNC(=O)C[C@@H](C)N	37475651	AMELKRLHOQGFSI-SCSAIBSYSA-N	116.164	-0.530	0	50	ABAA	in-vitro
OCC1CCN(C2CNC2)CC1	86410052	MNRMXNAKJDSEJW-UHFFFAOYSA-N	170.256	-0.338	0	50	ABAA	
CN(C)[C@@H]1CN[C@H](CO)C1	96904839	PPAXXKQAIOMNBD-BQBZGAKWSA-N	144.218	-0.729	0	50	ABAA	in-vitro
CCc1nc([C@@H]2C[C@@H](O)CN2)n[nH]1	163692583	KDWYHOJZSJBTDA-RITPCOANSA-N	182.227	-0.238	0	50	ABAA	
CN1C(=O)CCC[C@H]1CO	167528656	HZFMUHWDTCSCFI-LURJTMIESA-N	143.186	-0.010	0	50	ABAA	
COC(=O)[C@]12COC3(CNC3)[C@@H]1C2	1535644740	NPKXHDCRFQIRLF-HTRCEHHLSA-N	183.207	-0.462	0	50	ABAA	
O=Cc1cnn2c1C(=O)NCC2	1875390132	SLIFPZZVRWBFBY-UHFFFAOYSA-N	165.152	-0.561	0	50	ABAA	
COC(=O)[C@H]1C=CCN1	37246257	COLQEKJVIARUEA-RXMQYKEDSA-N	127.143	-0.313	0	50	ABAA	in-vitro
COC(=O)c1cc(N)[nH]n1	95483539	WUKSVVOCYHTIMV-UHFFFAOYSA-N	141.130	-0.222	0	50	ABAA	in-vitro
CCNC(=O)NCCCO	2173013	KGRHIUPOERZWSM-UHFFFAOYSA-N	146.190	-0.312	0	50	ABAA	in-vitro
C[C@@H]1CNCC(=O)N1	84425878	ASFOHWKEKBODLZ-SCSAIBSYSA-N	114.148	-0.906	0	50	ABAA	
COC(=O)[C@H]1CC[C@@H](CN)O1	87044867	MBSKYHMHHOPMFX-NTSWFWBYSA-N	159.185	-0.334	0	50	ABAA	in-vitro
CC(C)(C)[n+]1nc(=O)o[nH]1	146352529	JNGINENUQNBBCN-UHFFFAOYSA-O	144.154	-0.595	0	50	ABAA	
CC(=O)OB(OC(C)=O)OC(C)=O	195788039	KWZWNVAHEQHCTQ-UHFFFAOYSA-N	187.944	-0.339	0	50	ABAA	
O=C1C[C@H]2CC[C@@H](CN2)N1	601012719	ZVSPRQQMTNTFMT-RITPCOANSA-N	140.186	-0.373	0	50	ABAA	
COC(=O)[C@@H]1NCc2n[nH]cc21	757079752	MJPSPFBTSIROGG-ZCFIWIBFSA-N	167.168	-0.273	0	50	ABAA	
CC(C)OC(=O)[C@@H](N)CO	25623756	DETDCGYOOXTNBW-YFKPBYRVSA-N	147.174	-0.742	0	50	ABAA	
COC(=O)c1nccc(N)n1	30678579	PYQRUDYLXHRTQU-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
CC(=O)N1CC(O)C1	34621547	CSJAIVZAJZXEAW-UHFFFAOYSA-N	115.132	-0.791	0	50	ABAA	
O=C(O)[C@H]1[C@H]2CNC[C@H]21	104710120	QWFCVBMSMZUVFU-ZXFHETKHSA-N	127.143	-0.464	0	50	ABAA	in-vitro
CCOC(=O)c1cnn(C)c(=O)c1	168194999	LNKWUQZNSSCTCQ-UHFFFAOYSA-N	182.179	-0.043	0	50	ABAA	
NC(=O)C12CC(CN1)C2	215313876	WMPZXWYQVLSYIB-UHFFFAOYSA-N	126.159	-0.776	0	50	ABAA	
Cn1c(C(N)=O)c2ccccn2c1=O	643919631	PZTVNRNGCLXIPU-UHFFFAOYSA-N	191.190	-0.263	0	50	ABAA	
Cc1noc(C)c1S(N)(=O)=O	4206314	GXRGFHCFXQFLBX-UHFFFAOYSA-N	176.197	-0.061	0	50	ABAA	in-vitro
NC(=O)c1c[nH]c(=S)nc1N	5580299	WMWUEPZYYSWGGD-UHFFFAOYSA-N	170.197	-0.180	0	50	ABAA	
O=S1(=O)CCNCC1	19737039	NDOVLWQBFFJETK-UHFFFAOYSA-N	135.188	-0.996	0	50	ABAA	in-vitro
NC(=O)[C@@H]1C[C@H](F)CN1	71257594	UMTORPRXIWIVFS-IMJSIDKUSA-N	132.138	-0.828	0	50	ABAA	in-vitro
C[C@@H](O)C1CNC1	82828795	LNJUGVDXQRKCSZ-SCSAIBSYSA-N	101.149	-0.413	0	50	ABAA	in-vitro
C[C@@H](C(=O)O)N1CCC[C@@H](O)C1	217714149	GSVZGNGETOPZSR-NKWVEPMBSA-N	173.212	-0.084	0	50	ABAA	in-vitro
OCC1(CO)C[C@@H]1F	261507587	KBIXRBYNFPAOHX-BYPYZUCNSA-N	120.123	-0.301	0	50	ABAA	
O=C1CNC[C@H]2CCCCN12	35270120	DPTQSVONRGAROK-SSDOTTSWSA-N	154.213	-0.029	0	50	ABAA	in-vitro
CNCc1cnc(N)nc1	42384002	SAYIDBFKZNLZDN-UHFFFAOYSA-N	138.174	-0.222	0	50	ABAA	in-vitro
O=C1CCN[C@@H]2CCCN12	165411638	MDECOVZIPQEVGE-LURJTMIESA-N	140.186	-0.072	0	50	ABAA	
C=CC(=O)N1CC[C@@]2(CNC(=O)C2)C1	863970455	LFHAXVBAWMMLGS-SNVBAGLBSA-N	194.234	-0.089	0	50	ABAA	
CCC(=O)OCN1C(=O)C=CC1=O	1868509	YXEWPGYLMHXLPS-UHFFFAOYSA-N	183.163	-0.178	0	50	ABAA	in-vitro
CO[C@H]1C[C@@H](C(=O)O)N(C)C1	14507962	LCRFCICIBIZKQT-WDSKDSINSA-N	159.185	-0.210	0	50	ABAA	
Cc1nc(N)n(C)n1	17024968	LSSJKEGYOGBWTN-UHFFFAOYSA-N	112.136	-0.294	0	50	ABAA	in-vitro
c1nnnn1CCCN1CCOCC1	19337035	IGHBDSICZANJKE-UHFFFAOYSA-N	197.242	-0.605	0	50	ABAA	
C[C@@H]1CC[C@@H](C(N)=O)CN1	19422590	WGGFJKKCAFNBGH-PHDIDXHHSA-N	142.202	-0.140	0	50	ABAA	in-vitro
CC[C@H](CN)N1CCN(C)CC1	23094245	IOUVVJBTUSNJTA-SECBINFHSA-N	171.288	-0.029	0	50	ABAA	in-vitro
O=C1CC(CO)(CO)C1	238696761	YNGMBKFRYUQALC-UHFFFAOYSA-N	130.143	-0.680	0	50	ABAA	
C[C@]1(C(=O)O)C[C@H](N)CCO1	585139541	VSVFGWZSIUDSCA-IYSWYEEDSA-N	159.185	-0.033	0	50	ABAA	
COC(=O)[C@@H]1CNC(=N)C1	1775955230	JDKWIVKPHXHYBQ-BYPYZUCNSA-N	142.158	-0.254	0	50	ABAA	
O=C1CCON1	3651034	QXDOFVVNXBGLKK-UHFFFAOYSA-N	87.078	-0.562	0	50	ABAA	endogenous,in-man
CCN(CC)CCNCCO	19365689	CPVZVEFIBNWXMH-UHFFFAOYSA-N	160.261	-0.090	0	50	ABAA	
CN1CCCN(CCN)CC1	20217605	DDYKTHJBSBIWNR-UHFFFAOYSA-N	157.261	-0.417	0	50	ABAA	in-vitro
C1NC[C@H]2C[C@H]1CN2	116906784	ISGOOAZVDIZEMN-PHDIDXHHSA-N	112.176	-0.432	0	50	ABAA	
C[C@H](N)c1nc([C@H](C)O)n[nH]1	1772771447	DQHIEWSGKAPKBS-IMJSIDKUSA-N	156.189	-0.122	0	50	ABAA	
O=C1NCCN1CCO	389851	HBAIZGPCSAAFSU-UHFFFAOYSA-N	130.147	-0.996	0	50	ABAA	in-vitro
N[C@H](CCC(=O)O)C(=O)O	895124	WHUUTDBJXJRKMK-GSVOUGTGSA-N	147.130	-0.737	0	50	ABAA	endogenous,in-man
CCC(=O)N[C@@H](C)C(=O)O	1560908	INPGLFHHFHOGRM-BYPYZUCNSA-N	145.158	-0.014	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CS[C@H](C(=O)O)N1	3883777	DAXBISKSIDBYEU-STHAYSLISA-N	177.181	-0.813	0	50	ABAA	in-man
CC(C)C[C@@H](N)C(N)=O	4529319	FORGMRSGVSYZQR-RXMQYKEDSA-N	130.191	-0.155	0	50	ABAA	biogenic,in-vitro
Cc1nnc(C)nn1	6072189	DGLYTMLIGRQDPE-UHFFFAOYSA-N	110.120	-0.117	0	50	ABAA	
COC(=O)[C@H]1CCOC1=O	6385015	KBFOCDFPJBIMBD-SCSAIBSYSA-N	144.126	-0.278	0	50	ABAA	
CCOC(=O)Cn1ncccc1=O	36652417	ZIRHWJVYWVLEGC-UHFFFAOYSA-N	182.179	-0.194	0	50	ABAA	
CC1(C)CNC[C@H](CO)O1	91692671	UIJHJZKEAMDADZ-ZCFIWIBFSA-N	145.202	-0.254	0	50	ABAA	in-vitro
CC(C)N1CCN2C(=O)[C@H](N)C[C@@H]2C1	521398827	HBGJWZCEJVGKGP-RKDXNWHRSA-N	197.282	-0.361	0	50	ABAA	
CC1(C)CC(=O)NCCN1	521398836	IFZVHAUMJFLUPY-UHFFFAOYSA-N	142.202	-0.126	0	50	ABAA	in-vitro
COC[C@H](N)[C@]1(O)CCN(C)C1	958528757	UGICUGVBZJCXPC-YUMQZZPRSA-N	174.244	-0.973	0	50	ABAA	
Cc1[nH]c(=O)[nH]c(=O)c1N(C)C	116522	GWZXKLPZKYPMJN-UHFFFAOYSA-N	169.184	-0.562	0	50	ABAA	
C1CCNNC1	19167548	HTFFABIIOAKIBH-UHFFFAOYSA-N	86.138	-0.126	0	50	ABAA	in-vitro
CN(C)C(=O)C[C@@H]1CNC[C@H]1O	1615853616	IQZYJNQQHYZZDG-RNFRBKRXSA-N	172.228	-0.955	0	50	ABAA	
CC(C)OC[C@@H](O)CN	524919	JYUZUSPLWIAHDJ-LURJTMIESA-N	133.191	-0.269	0	50	ABAA	
CCOC(=O)[C@H](NC(C)=O)C(C)=O	1591965	YUXXFBQECDBUIB-SSDOTTSWSA-N	187.195	-0.357	0	50	ABAA	in-vitro
CNc1nc(C(N)=O)c(N)s1	1642729	AUUMSCGUNURINM-UHFFFAOYSA-N	172.213	-0.134	0	50	ABAA	in-vitro
C[C@@H](O)C(=O)O	4658562	JVTAAEKCZFNVCJ-UWTATZPHSA-N	90.078	-0.548	0	50	ABAA	endogenous,fda
C[C@@H](NS(C)(=O)=O)C(=O)O	4992802	IVSHKPMKSXBARS-GSVOUGTGSA-N	167.186	-0.991	0	50	ABAA	in-vitro
CO[C@@H]1CCS(=O)(=O)C1	5210214	FUGUKLMWKCDKJU-RXMQYKEDSA-N	150.199	-0.180	0	50	ABAA	in-vitro
COC(=O)C[C@](C)(O)CC(=O)O	14491034	UNHGPASVFNKZNR-SSDOTTSWSA-N	176.168	-0.225	0	50	ABAA	biogenic,in-vitro
CN(C)C1(C)CNC1	34384385	ZUGCXQDQYRDQTR-UHFFFAOYSA-N	114.192	-0.090	0	50	ABAA	in-vitro
CC(C)CS(N)(=O)=O	38136979	IWEYZXWPWNBRLG-UHFFFAOYSA-N	137.204	-0.069	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C(=O)NCC1(C)C	95725453	MGHKZGVMYAFOPO-YFKPBYRVSA-N	171.196	-0.068	0	50	ABAA	in-vitro
O=C1NC[C@@H]2CN[C@H]1C2	148326726	IQTARNMMZIJQEM-WHFBIAKZSA-N	126.159	-0.906	0	50	ABAA	
NC[C@@H]1OB(O)c2ccccc21	201419002	CIBFETVOAAGXSK-QMMMGPOBSA-N	162.985	-0.596	0	50	ABAA	in-vitro
O=C(O)C1=NO[C@@]2(CCCNC2)C1	222331071	IRQWDBYSNIERRH-QMMMGPOBSA-N	184.195	-0.031	0	50	ABAA	
COC(=O)[C@@]1(C)C[C@@H](OC)CN1	536949363	HFQNIMCOHKYHAC-HTRCEHHLSA-N	173.212	-0.074	0	50	ABAA	
CN[C@@H](Cc1c[nH]cn1)C(=O)O	901700	CYZKJBZEIFWZSR-LURJTMIESA-N	169.184	-0.375	0	50	ABAA	in-vitro
OCCC[C@H](O)[C@@H](O)CCCO	71774178	WVLKYFBXUJPYBN-YUMQZZPRSA-N	178.228	-0.747	0	50	ABAA	
CN1CCC(=O)CC1=O	86475910	FLHLLNQXQGRGBP-UHFFFAOYSA-N	127.143	-0.192	0	50	ABAA	in-vitro
Nc1cc(CO)ncn1	95698491	SVEGLLJWLCMNJE-UHFFFAOYSA-N	125.131	-0.449	0	50	ABAA	in-vitro
CN(C)C(=O)c1cc(CO)on1	306573216	PZSDUXDGKPFBGQ-UHFFFAOYSA-N	170.168	-0.131	0	50	ABAA	
CCN1C(=O)N[C@H]2[C@@H]1N(C)C(=O)N2C	184461	VPXVBQVDLDSKPV-PHDIDXHHSA-N	198.226	-0.319	0	50	ABAA	
CC(O)(CCO)CCO	391231	AHHQDHCTHYTBSV-UHFFFAOYSA-N	134.175	-0.498	0	50	ABAA	
c1ncncn1	1718513	JIHQDMXYYFUGFV-UHFFFAOYSA-N	81.078	-0.128	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CCC[C@@H](N)C1	12506713	FNMALDXUUZQFPN-PHDIDXHHSA-N	142.202	-0.011	0	50	ABAA	in-vitro
Cn1nc(C(=O)O)cc1O	15022089	GJUJIVCZCCXXOX-UHFFFAOYSA-N	142.114	-0.176	0	50	ABAA	in-vitro
CCn1cc(N)nn1	19089904	QQTFIQIFWFHGEU-UHFFFAOYSA-N	112.136	-0.120	0	50	ABAA	in-vitro
CCOC(=O)[C@H](O)[C@@H]1CCOC1	50975684	ZLHNHDYYRVHBSP-RNFRBKRXSA-N	174.196	-0.053	0	50	ABAA	in-vitro
CC(C)N1CCO[C@@H](c2nnn[nH]2)C1	86654847	WNWZJIIRNFKSOF-SSDOTTSWSA-N	197.242	-0.019	0	50	ABAA	
COc1ncnc(OC)n1	1685091	RIRBAVAYPRSMRH-UHFFFAOYSA-N	141.130	-0.111	0	50	ABAA	in-vitro
O=c1[nH]c(=O)c2cnncc2[nH]1	6493863	OXXOHYAWQSFGSU-UHFFFAOYSA-N	164.124	-0.994	0	50	ABAA	in-vitro
O=c1[nH]c(=O)c2cnccc2[nH]1	32143455	RRZBAIDZJRMVES-UHFFFAOYSA-N	163.136	-0.389	0	50	ABAA	in-vitro
CN([C@@H]1CCNC1)S(C)(=O)=O	37469651	LBWOLXIOYYVGSI-ZCFIWIBFSA-N	178.257	-0.760	0	50	ABAA	in-vitro
CN(C)c1nnc(N)o1	42384120	GHXVJELKKWYDQZ-UHFFFAOYSA-N	128.135	-0.282	0	50	ABAA	in-vitro
Nc1nc2cnccc2c(=O)[nH]1	95725460	AUABAUOBYXWSKR-UHFFFAOYSA-N	162.152	-0.100	0	50	ABAA	in-vitro
COC(=O)[C@H]1CC(O)=NN1C	117512124	JHJYYVYSIFTLBF-SCSAIBSYSA-N	158.157	-0.265	0	50	ABAA	
FC[C@@H]1CNCCO1	136929245	RZDBTESSDPWAMG-RXMQYKEDSA-N	119.139	-0.056	0	50	ABAA	
O=C(O)c1nnn2c1CCC2	211891685	JLRYJJOTKRCJGI-UHFFFAOYSA-N	153.141	-0.078	0	50	ABAA	
CNC(=O)[C@@H](N)CC1CC1	218100815	RHODRRXGPYFXPU-LURJTMIESA-N	142.202	-0.140	0	50	ABAA	
COCCN	2041075	ASUDFOJKTJLAIK-UHFFFAOYSA-N	75.111	-0.409	0	50	ABAA	in-vitro
c1nnc2n1CCNC2	2527457	UMEIYBJBGZKZOS-UHFFFAOYSA-N	124.147	-0.619	0	50	ABAA	in-vitro
NC[C@H](O)C(F)(F)F	3883382	RISHBQWFBUTROQ-REOHCLBHSA-N	129.081	-0.132	0	50	ABAA	biogenic,in-vitro
O=C(O)[C@H]1CS[C@@H](C(=O)O)N1	3883774	DAXBISKSIDBYEU-GBXIJSLDSA-N	177.181	-0.813	0	50	ABAA	in-man
NCC[S@@](=O)O	3995571	VVIUBCNYACGLLV-UHFFFAOYSA-N	109.150	-0.833	0	50	ABAA	endogenous,in-man
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O	4521128	WPWUFUBLGADILS-WDSKDSINSA-N	186.211	-0.591	0	50	ABAA	endogenous,in-man
C[n+]1ccnc(C(=O)O)c1	6933188	IAPSCKOPQOJKLO-UHFFFAOYSA-O	139.134	-0.396	0	50	ABAA	
CN1CCO[C@H](CCO)C1	19091129	KMNCMJBGDUZKRM-SSDOTTSWSA-N	145.202	-0.301	0	50	ABAA	in-vitro
NC[C@H]1CC(=O)N=C1O	20080858	GLEJFOKLZHFGPI-GSVOUGTGSA-N	128.131	-0.552	0	50	ABAA	in-vitro
c1c[nH]c(CN2CCNCC2)n1	37482610	GNZCODQFNKYDAL-UHFFFAOYSA-N	166.228	-0.185	0	50	ABAA	in-vitro
CC[C@@H](NC)C(N)=O	37869984	BKAZZDOUYHGNDR-SCSAIBSYSA-N	116.164	-0.530	0	50	ABAA	in-vitro
C[C@@]12CCCN1C(=O)CNC2=O	39115820	UTJZVQZVKYKIIL-QMMMGPOBSA-N	168.196	-0.503	0	50	ABAA	
COC(=O)[C@@H]1C[C@H]1CN	39117650	CMHSWRSLJXDXBH-CRCLSJGQSA-N	129.159	-0.246	0	50	ABAA	in-vitro
NC1CCN(C2COC2)CC1	71792976	DTCUELCIENIDBK-UHFFFAOYSA-N	156.229	-0.192	0	50	ABAA	in-vitro
CN1C(=O)Cc2cncnc21	140296120	AWROAWYSEGMEIV-UHFFFAOYSA-N	149.153	-0.005	0	50	ABAA	
COC[C@]1(CO)CCNC1	157451684	PHOYKIABUKOWQG-SSDOTTSWSA-N	145.202	-0.395	0	50	ABAA	
CN(C)B(B(N(C)C)N(C)C)N(C)C	169808178	KMCDRSZVZMXKRL-UHFFFAOYSA-N	197.932	-0.712	0	50	ABAA	in-vitro
Cn1nc(CO)nc1Cl	585122782	GSFXLUXSETWSSW-UHFFFAOYSA-N	147.565	-0.039	0	50	ABAA	
CC[C@@H](N)[C@]1(O)CCN(C)C1	958528855	WQDPNHDEMDJUSP-SFYZADRCSA-N	158.245	-0.210	0	50	ABAA	
CCN1C[C@](C)(CN)C1=O	1535645482	CXFJLVUJIULGCW-ZETCQYMHSA-N	142.202	-0.187	0	50	ABAA	
O=C1NC(=O)[C@@]23CCC[C@]12CNC3	1536222074	WGFAIWKHAJZAHR-IUCAKERBSA-N	180.207	-0.597	0	50	ABAA	
C[C@@](N)(CC(=O)O)C(=O)O	1655433	CWAYDJFPMMUKOI-RXMQYKEDSA-N	147.130	-0.737	0	50	ABAA	in-vitro
NC(=O)CCC(=O)O	1718820	JDVPQXZIJDEHAN-UHFFFAOYSA-N	117.104	-0.664	0	50	ABAA	in-vitro
CNCCNC	19366702	KVKFRMCSXWQSNT-UHFFFAOYSA-N	88.154	-0.575	0	50	ABAA	in-vitro
NC(=O)[C@H]1CCCOC1	34924708	KHDGSULFSVLOPM-YFKPBYRVSA-N	129.159	-0.102	0	50	ABAA	in-vitro
CO[C@@H]1COCC[C@@H]1CN	211859016	HMZCMIDPBAMNKC-RNFRBKRXSA-N	145.202	-0.003	0	50	ABAA	
CNCCOCCOCCC(=O)O	220112629	NZAMTZREVKICMJ-UHFFFAOYSA-N	191.227	-0.286	0	50	ABAA	in-vitro
CN1CC[C@@H]2CNC[C@@H]2C1=O	238327776	WMDTZODKQITGAM-RQJHMYQMSA-N	154.213	-0.316	0	50	ABAA	
NC(=O)c1[nH]c(=O)nc2c1CCCC2	3130139	YRCBHLFOBZNCPI-UHFFFAOYSA-N	193.206	-0.252	0	50	ABAA	
CCNCCN	6424824	SCZVXVGZMZRGRU-UHFFFAOYSA-N	88.154	-0.445	0	50	ABAA	
Cc1nc(N)[nH]c(=O)c1CCO	18178968	OJXFZYFYTJJGFU-UHFFFAOYSA-N	169.184	-0.805	0	50	ABAA	in-vitro
COC(=O)[C@@H](SC(=N)N)C(C)=O	30836014	NDBYWDLEEFHHQL-BYPYZUCNSA-N	190.224	-0.256	0	50	ABAA	
OCCN(CCO)c1ccccn1	40764664	RCGPCAHTFZDNGJ-UHFFFAOYSA-N	182.223	-0.127	0	50	ABAA	in-vitro
O=C(O)[C@@H]1Cc2c(O)n[nH]c2CN1	72194244	NMTQMJQKIAALGN-BYPYZUCNSA-N	183.167	-0.786	0	50	ABAA	
OCC1[C@H]2COC[C@H]12	100643459	FUSRDACVJSHHNA-PHDIDXHHSA-N	114.144	-0.129	0	50	ABAA	
COC(=O)c1ccnnn1	196217248	BYTPHJAFXFEZLP-UHFFFAOYSA-N	139.114	-0.342	0	50	ABAA	
CN[C@@H](C(=O)O)c1cnn(C)n1	306340360	YQOOYKCGRFOIBK-RXMQYKEDSA-N	170.172	-0.840	0	50	ABAA	
C=CC(=O)N1CC(=O)N[C@@H](C)C1	307623526	FBMJJVRGBHZZAY-LURJTMIESA-N	168.196	-0.481	0	50	ABAA	
CO[C@@H]1CNC[C@H]1c1c[nH]nn1	307675515	GCICREJUOSGACW-CAHLUQPWSA-N	168.200	-0.494	0	50	ABAA	
NC(=O)N[C@@H]1CCCC1=O	716034403	CTJHFMQKDWFXOR-SCSAIBSYSA-N	142.158	-0.224	0	50	ABAA	
CN[C](N)SC	1565504923	NAQBQUGLBLPYJO-UHFFFAOYSA-N	105.186	-0.026	0	50	ABAA	
O=C(O)CCNCCO	1700272	PPDDDJFBMYJHBK-UHFFFAOYSA-N	133.147	-0.957	0	50	ABAA	in-vitro
Nc1ncc(F)c(=O)[nH]1	1995232	NECBMBRAYJLMMF-UHFFFAOYSA-N	129.094	-0.509	0	50	ABAA	
O=C(O)P(=O)(O)O	8101109	ZJAOAACCNHFJAH-UHFFFAOYSA-N	126.004	-0.158	0	50	ABAA	fda
O=C([C@@H]1CCCO1)N1CCNCC1	19230168	UKESBLFBQANJHH-QMMMGPOBSA-N	184.239	-0.403	0	50	ABAA	in-vitro
CNC(=O)[C@@H]1CCCN1	19413552	URHXQSTYLJNJMT-YFKPBYRVSA-N	128.175	-0.516	0	50	ABAA	in-vitro
CC(=O)Nc1ncn(C(C)=O)n1	22781981	ZHTHETMODYRKCQ-UHFFFAOYSA-N	168.156	-0.103	0	50	ABAA	
CCOC(=O)CO[C@H]1CCNC1	146896348	PKFPSNBWVTXLGU-ZETCQYMHSA-N	173.212	-0.072	0	50	ABAA	
NC12COC(CO)(C1)C2	1083103508	KRKBZBROOKOGQF-UHFFFAOYSA-N	129.159	-0.761	0	50	ABAA	
OC1(C(F)(F)F)CNCCNC1	1857783851	AEZRJZZBTZABSM-UHFFFAOYSA-N	184.161	-0.527	0	50	ABAA	
CN[C@H](CC(=O)O)C(=O)O	901012	HOKKHZGPKSLGJE-GSVOUGTGSA-N	147.130	-0.866	0	50	ABAA	endogenous,in-man
CCn1nnnc1O	2539646	YVVZUMUVGRLSRZ-UHFFFAOYSA-N	114.108	-0.601	0	50	ABAA	in-vitro
CNC(=O)CCN1CCOCC1	26828572	PPDBBEIMLYUYOA-UHFFFAOYSA-N	172.228	-0.545	0	50	ABAA	
OCC1(O)CC1	34754519	NAQUXQVIOQVIKV-UHFFFAOYSA-N	88.106	-0.496	0	50	ABAA	in-vitro
O=C(O)[C@@H]1N[C@H]2C=C[C@H]1C2	103536524	LTBWRUUYOYWXEY-HCWXCVPCSA-N	139.154	-0.013	0	50	ABAA	
CC(=O)N(C)[C@@H]1CCNC1	2522721	KOEKUQRWTOSZOR-SSDOTTSWSA-N	142.202	-0.173	0	50	ABAA	in-vitro
COC(=O)[C@H](C)NC=O	2572085	SVSWJSUDUWAMGX-BYPYZUCNSA-N	131.131	-0.706	0	50	ABAA	in-vitro
CN[C@H](C)CO	19092956	PXWASTUQOKUFKY-SCSAIBSYSA-N	89.138	-0.413	0	50	ABAA	in-vitro
Cc1nn(C)c(N)c1C(N)=O	21303713	CCXYHAGBWDDQON-UHFFFAOYSA-N	154.173	-0.590	0	50	ABAA	in-vitro
OC1COC1	33359293	QMLWSAXEQSBAAQ-UHFFFAOYSA-N	74.079	-0.623	0	50	ABAA	in-vitro
Cc1nncn1N	42384300	ZIXVQYBDSTZZTH-UHFFFAOYSA-N	98.109	-0.700	0	50	ABAA	
CCOC(=O)[C@H]1C(C)=NN=C1N	100348146	MWBSCVAEBMHDOT-YFKPBYRVSA-N	169.184	-0.088	0	50	ABAA	
O=C(O)[C@@H]1C=CCN1	2044729	OMGHIGVFLOPEHJ-BYPYZUCNSA-N	113.116	-0.401	0	50	ABAA	in-vitro
CNCCN(C)CCNC	19365687	ODZZIKZQNODXFS-UHFFFAOYSA-N	145.250	-0.643	0	50	ABAA	in-vitro
CN(C)Cc1noc(CO)n1	33414364	VQLPMDKOCKUBRS-UHFFFAOYSA-N	157.173	-0.377	0	50	ABAA	in-vitro
O=C1C[C@@H](CO)CN1	34513998	KTOFYLXSANIPND-SCSAIBSYSA-N	115.132	-0.885	0	50	ABAA	in-vitro
CN1CC[C@@H](CO)C1=O	39077719	DOKXBBFVQUNEMW-YFKPBYRVSA-N	129.159	-0.543	0	50	ABAA	in-vitro
O=C1NCCN[C@@H]1c1ccncc1	79066893	UEHYEVMFEQWPFE-MRVPVSSYSA-N	177.207	-0.158	0	50	ABAA	
CN1CC[C@@H](O)[C@H](N)C1	82411075	OBUKKWCLILVOSP-PHDIDXHHSA-N	130.191	-0.990	0	50	ABAA	
CC(=O)N1CCSC[C@@H]1C(N)=O	307309815	BEGUICQKCOGDEI-ZCFIWIBFSA-N	188.252	-0.564	0	50	ABAA	
CCOC(=O)C[C@H]1CNCCO1	2527106	LFDXKKLEVCWEFN-ZETCQYMHSA-N	173.212	-0.072	0	50	ABAA	in-vitro
NCC(=O)NC1CC1	4207157	CAYSWNDCZRTXGL-UHFFFAOYSA-N	114.148	-0.776	0	50	ABAA	in-vitro
C[C@H](N)c1nncn1C	12401975	DAVBTDJVFQZWRO-BYPYZUCNSA-N	126.163	-0.165	0	50	ABAA	in-vitro
O[C@H]1CNC[C@@H]1N1CCCCC1	21953301	PPWZAEGLDMHZFI-IUCAKERBSA-N	170.256	-0.195	0	50	ABAA	
COc1cncnc1NN	34133474	PEJFLTBQJYNGOC-UHFFFAOYSA-N	140.146	-0.229	0	50	ABAA	
COC(=O)CNC1CCOCC1	36303750	ZEMDIXJWXLCFSQ-UHFFFAOYSA-N	173.212	-0.072	0	50	ABAA	in-vitro
CN(C)[C@H]1CCNC[C@@H]1O	67425098	ASJQOSZDBAQHIA-BQBZGAKWSA-N	144.218	-0.729	0	50	ABAA	
OC1(O)CCOC[C@@H]1F	96372405	BKQIVNQXMOFOJZ-BYPYZUCNSA-N	136.122	-0.574	0	50	ABAA	in-vitro
COC(=O)[C@@H]1COCC(C)(C)N1	215532816	OPWWJXXMOQIKEY-LURJTMIESA-N	173.212	-0.074	0	50	ABAA	
N[C@@H](CCC(F)(F)F)C1(O)CNC1	958528634	XVMIJGHQKRCDGD-YFKPBYRVSA-N	198.188	-0.010	0	50	ABAA	
O=C(O)/C=C(\CC(=O)O)C(=O)O	4501392	GTZCVFVGUGFEME-HNQUOIGGSA-N	174.108	-0.443	0	50	ABAA	endogenous,in-man
Nc1nccn2cnnc12	17107276	RDUBUZQXHRTBOB-UHFFFAOYSA-N	135.130	-0.294	0	50	ABAA	in-vitro
O=C(O)CCc1ccc(=O)[nH]n1	19087707	UUYJLNMTBRSWCO-UHFFFAOYSA-N	168.152	-0.213	0	50	ABAA	in-vitro
Nc1ccc(S(N)(=O)=O)cn1	19881196	VXPQZDZQAWMEHT-UHFFFAOYSA-N	173.197	-0.689	0	50	ABAA	in-vitro
CCCNCCNCCN	22587517	IPMWIVQWGGRTLD-UHFFFAOYSA-N	145.250	-0.466	0	50	ABAA	
O=C1C2CCN(CC2)C1(CO)CO	55669662	RFBVBRVVOPAAFS-UHFFFAOYSA-N	185.223	-0.996	0	50	ABAA	in-vitro
O=c1[nH]c2c(c(=O)[nH]1)CCCN2	66346876	JADVOEZJVRXVIF-UHFFFAOYSA-N	167.168	-0.579	0	50	ABAA	
COCCO[C@@H]1COC[C@H]1O	725255445	SGFCPMJZVXXUAJ-RNFRBKRXSA-N	162.185	-0.591	0	50	ABAA	
CCCn1c(N)cc(=O)[nH]c1=O	401339	KTWOUYVBZDZRNV-UHFFFAOYSA-N	169.184	-0.471	0	50	ABAA	
CCCNC(=O)CN	4205485	FDYLEQIJNGFKPH-UHFFFAOYSA-N	116.164	-0.529	0	50	ABAA	in-vitro
CC(C)N[C@H]1CS(=O)(=O)C[C@H]1O	4952642	GRFDEUUYZDTICX-NKWVEPMBSA-N	193.268	-0.858	0	50	ABAA	
C[C@@H]1CNCC[C@H]1O	4992621	OAQDXXYGSGJMGR-PHDIDXHHSA-N	115.176	-0.023	0	50	ABAA	in-vitro
O=C(O)c1c[nH]nc1-n1cnnn1	5642230	QRWRAPLZMIQPNY-UHFFFAOYSA-N	180.127	-0.916	0	50	ABAA	in-vitro
COS(=O)(=O)O	8383216	JZMJDSHXVKJFKW-UHFFFAOYSA-N	112.106	-0.564	0	50	ABAA	in-vitro
CCOC(=O)CCN1CCNCC1	19850315	XCLNGVSHLDOGFR-UHFFFAOYSA-N	186.255	-0.155	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CCOC[C@@H]1N	91691666	VNYUASQTCPMCCU-RQJHMYQMSA-N	173.212	-0.087	0	50	ABAA	
O=S1(=O)CCNCC12CCC2	203736083	IUKFAGHGQVAGJZ-UHFFFAOYSA-N	175.253	-0.073	0	50	ABAA	
C[C@@]1(CCC(=O)O)NC(=O)NC1=O	1681739	IJLYHEHUVLPNNI-ZETCQYMHSA-N	186.167	-0.551	0	50	ABAA	in-vitro
CCN1C[C@H](C(N)=O)CC1=O	6129997	TWJSDJTWVVOXRT-RXMQYKEDSA-N	156.185	-0.660	0	50	ABAA	in-vitro
COc1ccnc(N2CCNCC2)n1	12359793	UWNRWWIRIZDKLH-UHFFFAOYSA-N	194.238	-0.105	0	50	ABAA	
NCc1ccc(=O)[nH]c1	12648142	CSVYITCBZGOVBG-UHFFFAOYSA-N	124.143	-0.166	0	50	ABAA	in-vitro
CCNC(=O)NCN1CCOCC1	31778131	BDIDEQARMJLJCE-UHFFFAOYSA-N	187.243	-0.405	0	50	ABAA	
O=c1[nH]ncc2[nH]ncc12	39189490	RBWFEMOYMLQPAV-UHFFFAOYSA-N	136.114	-0.354	0	50	ABAA	in-vitro
C[C@H]1CNCC(=O)N1C	84425997	ILWSUADBJSOIGH-YFKPBYRVSA-N	128.175	-0.564	0	50	ABAA	in-vitro
CN(C)CC(=O)O	895466	FFDGPVCHZBVARC-UHFFFAOYSA-N	103.121	-0.367	0	50	ABAA	endogenous,in-man
NC(=O)N1CCC(=O)CC1	1401226	HJBPZASQNKLIBH-UHFFFAOYSA-N	142.158	-0.270	0	50	ABAA	
C[C@H](C[S@@](=O)O)C(=O)O	4950969	OHQGYUUBUWRDNX-GSVOUGTGSA-N	152.171	-0.071	0	50	ABAA	
NCCSc1cn[nH]n1	19087798	KDWJZTNZTWBKFT-UHFFFAOYSA-N	144.203	-0.145	0	50	ABAA	in-vitro
O[C@H]1CNCCC1(F)F	96034390	WCNZGFYSIIPMMR-BYPYZUCNSA-N	137.129	-0.024	0	50	ABAA	in-vitro
C[C@]12CCCN1C(=O)CNC2=O	210612644	UTJZVQZVKYKIIL-MRVPVSSYSA-N	168.196	-0.503	0	50	ABAA	
C=CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O	885389184	DZHMICZSVLTZNU-BDINMYNLSA-N	181.191	-0.039	0	50	ABAA	
O=C(O)CC[C@H]1NC(=O)NC1=O	112611	VWFWNXQAMGDPGG-GSVOUGTGSA-N	172.140	-0.941	0	50	ABAA	endogenous,in-man
O=C1CCCC(=O)N1	1530742	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	113.116	-0.187	0	50	ABAA	in-vitro
CN1C[C@@H](N)CC1=O	19089999	WBYJZPAHGAGMQX-BYPYZUCNSA-N	114.148	-0.824	0	50	ABAA	in-vitro
N[C@H]1C=CC[C@H]1C(=O)O	27440303	NLCBWTXCWRLPIR-UHNVWZDZSA-N	127.143	-0.026	0	50	ABAA	
CCN1CCC[C@H]1C(N)=O	34539877	LQOASEHNECNLNM-LURJTMIESA-N	142.202	-0.044	0	50	ABAA	in-vitro
CC(=O)N[C@H](C)C(=O)N(C)C	70223053	RTLKLCHUVKNOPB-RXMQYKEDSA-N	158.201	-0.401	0	50	ABAA	in-vitro
Cc1cc(=O)n(C(N)=S)[nH]1	100380108	YPJUDYOKJACMBE-UHFFFAOYSA-N	157.198	-0.423	0	50	ABAA	
CN[C@H]1C[C@H](O)C1	102145631	DRLQGNZKHKBJFA-SYDPRGILSA-N	101.149	-0.271	0	50	ABAA	
O=C(O)[C@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2O	169651507	RLIGTMKVDUTAGG-OPTWKVKHSA-N	198.174	-0.761	0	50	ABAA	
O=C1NCCC12CCNCC2	2391737	HHIOFHJYOIVJJK-UHFFFAOYSA-N	154.213	-0.124	0	50	ABAA	in-vitro
O=C1CC2(CCNCC2)CN1	39018058	ASPBBYVNTMIKLA-UHFFFAOYSA-N	154.213	-0.124	0	50	ABAA	in-vitro
c1cc2n(n1)CCNC2	39351861	OOGKXAWZILGOBA-UHFFFAOYSA-N	123.159	-0.014	0	50	ABAA	in-vitro
O=C1CC2(CNC2)CN1	76914620	GZTLCSVTDYAMCZ-UHFFFAOYSA-N	126.159	-0.904	0	50	ABAA	in-vitro
O[C@H]1C2CC3[C@H]1[C@H]3[C@H]2O	105022576	QQLNWTFCRIBMEY-IBJPLQHBSA-N	126.155	-0.396	0	50	ABAA	
O[C@@H]1CCN(C[C@H]2CCCN2)C1	140747007	OXXMILUKNOVZFO-RKDXNWHRSA-N	170.256	-0.195	0	50	ABAA	in-vitro
CC(C)Nc1cc(=O)n(C)c(=O)n1C	145470682	AIZUNVCCIARWFF-UHFFFAOYSA-N	197.238	-0.096	0	50	ABAA	
O=C1C[C@@](CO)(c2ccccn2)CN1	238851140	FIEGBTCHIWWLFK-SNVBAGLBSA-N	192.218	-0.168	0	50	ABAA	
c1cnc(O[C@H]2CNOC2)nc1	307485356	MWULMLRZADOOTD-LURJTMIESA-N	167.168	-0.241	0	50	ABAA	
OCCOc1cncc(F)n1	521398978	VYKWNYGQCURSST-UHFFFAOYSA-N	158.132	-0.013	0	50	ABAA	
C=CC(=O)N[C@@H]1COC[C@H]1OC	952882386	VIJSOJAYQCQMPA-RNFRBKRXSA-N	171.196	-0.298	0	50	ABAA	
O=C(O)[C@]12CC[C@H](C1)[C@H](O)[C@@H]2O	1775955523	AYJJHVRKJUYNDB-FZGKIIIMSA-N	172.180	-0.407	0	50	ABAA	
NC[C@H]1[C@H]2CNC[C@]23CC[C@H]1O3	1800411746	NDOVGJRMJYSIFI-JQCXWYLXSA-N	168.240	-0.288	0	50	ABAA	
NC(=O)C1CCN(CCO)CC1	2568789	HFAZHUOYHRQBBB-UHFFFAOYSA-N	172.228	-0.824	0	50	ABAA	
NCCN1CCCC1=O	4992580	HHEKNWQXFVOUNJ-UHFFFAOYSA-N	128.175	-0.433	0	50	ABAA	in-vitro
O=C(O)CC[C@H]1NCCC1=O	5224507	KXHPUSVGHHRFAM-RXMQYKEDSA-N	157.169	-0.218	0	50	ABAA	
CCn1ncnc1N	5956921	SXRAEXLYRRHOSI-UHFFFAOYSA-N	112.136	-0.120	0	50	ABAA	in-vitro
NC(=O)c1cc(O)cc(C(N)=O)c1	6091322	DAKUZVFMMZMWMT-UHFFFAOYSA-N	180.163	-0.410	0	50	ABAA	
COCCn1cnnc1[C@@H](C)N	12401978	HXCYXHDIFPGSHJ-ZCFIWIBFSA-N	170.216	-0.056	0	50	ABAA	in-vitro
COCCN(C)CC(=O)O	19090737	FSGZMFWQBDILDQ-UHFFFAOYSA-N	147.174	-0.351	0	50	ABAA	in-vitro
CN1CCN(CCN)CC1	19735203	GOWUDHPKGOIDIX-UHFFFAOYSA-N	143.234	-0.808	0	50	ABAA	in-vitro
CC(C)[C@](C)(N)C(N)=O	21983229	YCPQUHCGFDFLSI-LURJTMIESA-N	130.191	-0.155	0	50	ABAA	in-vitro
COC(=O)c1cncnc1N	39087753	SGGFEYSMPKNABG-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
NC[C@@H]1CCCN1	39357503	AUKXFNABVHIUAC-YFKPBYRVSA-N	100.165	-0.303	0	50	ABAA	in-vivo
N[C@@H]1C[C@H](Cn2ccnc2)C[C@H]1O	1775956464	DYNMRBMPTPILKM-DJLDLDEBSA-N	181.239	-0.019	0	50	ABAA	
NC(=O)CC[n+]1cccc(C(=O)O)c1	1707947	MFALFIVJBXUZHG-UHFFFAOYSA-O	195.198	-0.452	0	50	ABAA	
NC/C=C/C(=O)O	2558023	FMKJUUQOYOHLTF-OWOJBTEDSA-N	101.105	-0.414	0	50	ABAA	in-vitro
C[n+]1ccc(C(=O)NCCCO)cc1	2923574	RTBXEKIFIDHHBL-UHFFFAOYSA-O	195.242	-0.377	0	50	ABAA	
O=C(CN1CCNCC1)NC1CC1	19976547	PSGKMZFJVPGLJH-UHFFFAOYSA-N	183.255	-0.830	0	50	ABAA	in-vitro
C[C@@H](C(=O)O)n1cnnn1	32500131	ZFQPVPQCMQGGHT-VKHMYHEASA-N	142.118	-0.681	0	50	ABAA	in-vitro
NCc1cccc(=O)[nH]1	34090338	YRZOMHCWFJAZDX-UHFFFAOYSA-N	124.143	-0.166	0	50	ABAA	in-vitro
CC(C)N1CCNC(=O)C1=O	39113565	JLMMSJQISGDQMI-UHFFFAOYSA-N	156.185	-0.647	0	50	ABAA	
CCN1CCO[C@@H](c2nnn[nH]2)C1	86653632	IUGJBQBEAZNGBN-ZCFIWIBFSA-N	183.215	-0.407	0	50	ABAA	
CO[C@@H]1CCNC[C@@H]1O	261506722	AJLZLMULMPUCFT-NTSWFWBYSA-N	131.175	-0.644	0	50	ABAA	
O=C(O)[C@@H]1CNC2(CCC2)CO1	1772716993	LKCQDLUAZJRZLU-LURJTMIESA-N	171.196	-0.018	0	50	ABAA	
COC(=O)Cc1nnc(N)s1	4299002	MFIQCDDQYZXHLM-UHFFFAOYSA-N	173.197	-0.164	0	50	ABAA	in-vitro
CN1CCCC[C@H]1[C@@H](O)CO	15442204	BFMXKSBEWOXLSK-YUMQZZPRSA-N	159.229	-0.176	0	50	ABAA	
CCNCCN1CCN(C)CC1	23093670	GBJARRZJYPSUAF-UHFFFAOYSA-N	171.288	-0.157	0	50	ABAA	
C1CN[C@@H]2CNC[C@H]2C1	39929306	KSCPLKVBWDOSAI-RNFRBKRXSA-N	126.203	-0.042	0	50	ABAA	in-vitro
OC[C@H](O)[C@H]1CCCCO1	118490775	WACNBTTVEACMTI-NKWVEPMBSA-N	146.186	-0.091	0	50	ABAA	
Cn1ccccc1=NN	255962088	AGQSTVBBSLABBN-UHFFFAOYSA-N	123.159	-0.201	0	50	ABAA	in-vitro
CN1C[C@H]2[C@H](C(=O)O)[C@H]3C[C@H]2[C@@H]1[C@H]3N	601012388	DJRITJRETGLJOR-QGMREWSDSA-N	196.250	-0.406	0	50	ABAA	
Nc1nc2nc(O)[nH]c(=O)c2s1	1515385	BCEGWKBJRRLBBC-UHFFFAOYSA-N	184.180	-0.333	0	50	ABAA	
C[C@H](C(=O)O)[C@@H](N)C(=O)O	1677332	LXRUAYBIUSUULX-STHAYSLISA-N	147.130	-0.881	0	50	ABAA	endogenous,investigational
C[C@H](N)Cn1cncn1	6677044	ZTZDXHFMAKRNMX-YFKPBYRVSA-N	126.163	-0.375	0	50	ABAA	in-vitro
Cn1nc(Br)[nH]c1=O	49584970	JCBRCNSCPVADSI-UHFFFAOYSA-N	177.989	-0.129	0	50	ABAA	in-vitro
CN1C[C@]2(C)CNC[C@](C)(C1)C2O	374882	HDNDFGNEEKOHMW-PBINXNQUSA-N	184.283	-0.092	0	50	ABAA	in-vitro
C[C@@H](N)CC(=O)O	1713399	OQEBBZSWEGYTPG-GSVOUGTGSA-N	103.121	-0.192	0	50	ABAA	endogenous,in-man
NCCn1nnc2ccccc2c1=O	16623848	CSPUSJYYKQLVPO-UHFFFAOYSA-N	190.206	-0.250	0	50	ABAA	
CCCn1cnc(C(N)=O)c1N	19092078	LVONFJCKVYNYTJ-UHFFFAOYSA-N	168.200	-0.026	0	50	ABAA	in-vitro
CNC[C@@H]1CCCN1	32218012	HFRAIQDUWJODKF-LURJTMIESA-N	114.192	-0.042	0	50	ABAA	
NCC[C@@H]1COCCO1	62153218	WEHDGOQZWAEHDK-ZCFIWIBFSA-N	131.175	-0.249	0	50	ABAA	
O=C1CNCCN1CC(F)(F)F	70651342	MNFSDWBHKIHKIT-UHFFFAOYSA-N	182.145	-0.020	0	50	ABAA	in-vitro
NCCOCCOCCC(=O)O	74495472	DEZXLFKSYRODPB-UHFFFAOYSA-N	177.200	-0.547	0	50	ABAA	in-vitro
CN1C[C@H]2CC[C@@H](N2)C1=O	238353266	QFUJWBARWLLAMG-PHDIDXHHSA-N	140.186	-0.421	0	50	ABAA	
NC(=O)[C@@H]1COC2(CCNCC2)C1	1772717132	ZCHYPGKHAOBFRK-ZETCQYMHSA-N	184.239	-0.370	0	50	ABAA	
CC1(C)[C@H](O)C[C@@]1(N)CO	1857780349	RVZYHWLJDPPMFS-IYSWYEEDSA-N	145.202	-0.533	0	50	ABAA	
COC(=O)C1=CCS(=O)(=O)C1	156935	YHHZABJZHHCDNW-UHFFFAOYSA-N	176.193	-0.486	0	50	ABAA	in-vitro
CC(=O)N1CCN(CC(=O)O)CC1	2456625	LOJWUWGLJZYAOE-UHFFFAOYSA-N	186.211	-0.765	0	50	ABAA	in-vitro
N[C@H](C(=O)O)C1CC1	4202387	BUSBCPMSNBMUMT-BYPYZUCNSA-N	115.132	-0.192	0	50	ABAA	in-vitro
CC(=O)Nc1n[nH]c(CC(=O)O)n1	6857079	JLZNHGWFLBIENS-UHFFFAOYSA-N	184.155	-0.610	0	50	ABAA	in-vitro
OC[C@H]1COCCO1	19090288	CMEPUAROFJSGJN-YFKPBYRVSA-N	118.132	-0.606	0	50	ABAA	in-vitro
N[C@@H]1CCC[C@H]1N	19367535	MYJQGGALXPHWLV-RFZPGFLSSA-N	100.165	-0.175	0	50	ABAA	in-vitro
C[C@H](N)C(=O)N(C)C	19472442	WSFGOLVWRKEQOW-BYPYZUCNSA-N	116.164	-0.578	0	50	ABAA	in-vitro
O=c1ncnc2cc[nH]n12	137620242	SDGOOTXGRLNYIO-UHFFFAOYSA-N	136.114	-0.582	0	50	ABAA	
CNC(=O)c1nccnc1C(=O)O	148283040	CIOYEZHRGBPXNC-UHFFFAOYSA-N	181.151	-0.466	0	50	ABAA	
CN1CCN(CC2CNC2)CC1	164941047	RDBFDSHXCZCKNK-UHFFFAOYSA-N	169.272	-0.547	0	50	ABAA	
C[C@@]1(CO)CNC[C@@]1(C)CO	211837262	XVEKHHGNDIQIJC-YUMQZZPRSA-N	159.229	-0.413	0	50	ABAA	
COC(=O)c1c(N)nc2n1CCOC2	260812448	UADNYPICVZKLNY-UHFFFAOYSA-N	197.194	-0.218	0	50	ABAA	
NC(=O)[C@H]1NCc2n[nH]cc21	1535640397	CKLWSXJFKSQZSM-YFKPBYRVSA-N	152.157	-0.961	0	50	ABAA	
N[C@H]1CC[C@H]1C(=O)O	1606878	NSQMWZLLTGEDQU-DMTCNVIQSA-N	115.132	-0.192	0	50	ABAA	in-vitro
C[C@H]1NC(=S)N(C)C1=O	2522499	CGZSEKCKSNARIX-GSVOUGTGSA-N	144.199	-0.279	0	50	ABAA	
Nc1cc(=O)[nH]c(N2CCCC2)n1	8017823	PFAFDRCRQHPCNT-UHFFFAOYSA-N	180.211	-0.048	0	50	ABAA	
CC1(C)C(=O)NC[C@@H]1N	76572144	SDMORDSHKGMDJC-BYPYZUCNSA-N	128.175	-0.530	0	50	ABAA	in-vitro
O=C[C-](F)C=O	101714907	IDHXUFCMJSAKIA-UHFFFAOYSA-N	89.045	-0.114	0	50	ABAA	
N=S1(=O)CCNCC1	143220915	LVKJUNIPYABARM-UHFFFAOYSA-N	134.204	-0.364	0	50	ABAA	in-vitro
CC1(C)CNC[C@H](CC(N)=O)O1	1554770966	VFHCJWHKUUEODD-LURJTMIESA-N	172.228	-0.371	0	50	ABAA	
OCC1=CCN2CC[C@H](O)[C@H]12	525680	HJSJELVDQOXCHO-YUMQZZPRSA-N	155.197	-0.646	0	50	ABAA	biogenic,in-vitro
OC[C@H](O)[C@@H]1CCCCN1	1562153	XRAQFAXRTAWZCA-BQBZGAKWSA-N	145.202	-0.518	0	50	ABAA	
NCCCN1CCC[C@H](O)C1	4312848	RLDCHEDVXUZUMM-QMMMGPOBSA-N	158.245	-0.208	0	50	ABAA	
NCP(=O)(O)O	8418339	MGRVRXRGTBOSHW-UHFFFAOYSA-N	111.037	-0.920	0	50	ABAA	in-vitro
Nc1cc(=O)[nH]cn1	8613061	HFMLLTVIMFEQRE-UHFFFAOYSA-N	111.104	-0.648	0	50	ABAA	in-vitro
Cn1nccc1CO	12370713	WQFOGLYQVFBDEY-UHFFFAOYSA-N	112.132	-0.088	0	50	ABAA	in-vitro
C[C@H]1CC(=O)N(C)N1	34121210	GTYIOKFAHJURRV-BYPYZUCNSA-N	114.148	-0.258	0	50	ABAA	in-vitro
Cn1c(CO)cnc1N	74937992	BQRWIUDGCNMEEQ-UHFFFAOYSA-N	127.147	-0.505	0	50	ABAA	
Cc1nc(N)cc(NCCO)n1	83823559	XGKJKBGIZBRYNM-UHFFFAOYSA-N	168.200	-0.229	0	50	ABAA	
Cn1cccnc1=N	100062372	PTCUWHZWXMQWHX-UHFFFAOYSA-N	109.132	-0.100	0	50	ABAA	
CNC(=O)NCCn1cccn1	136134241	HTCHCXLMBYRADX-UHFFFAOYSA-N	168.200	-0.188	0	50	ABAA	
N[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O	166489192	GBGCAQRUXKMXQQ-JKUQZMGJSA-N	159.185	-0.441	0	50	ABAA	
Nc1nc([C@H]2CCCN2)cc(=O)[nH]1	238598916	ZAVSYFWTAONJOE-RXMQYKEDSA-N	180.211	-0.223	0	50	ABAA	
O=C(O)CC(=O)C(=O)O	1532521	KHPXUQMNIQBQEV-UHFFFAOYSA-N	132.071	-0.885	0	50	ABAA	endogenous,in-man
Cc1c(C(=O)O)[nH]c(=O)[nH]c1=O	1683990	UQBMFARVSOQVQE-UHFFFAOYSA-N	170.124	-0.930	0	50	ABAA	biogenic,in-vitro
Nc1nccc(C(=O)O)n1	1690675	GKFPFLBDQJVJIH-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
O=C1C[C@H](O)CN1C1CC1	23847488	RCKOGCBGTKIOBL-LURJTMIESA-N	141.170	-0.258	0	50	ABAA	in-vitro
CCCCO[C@H]1NC(=O)NC1=O	34310504	WGPCENSZJMNIQD-ZCFIWIBFSA-N	172.184	-0.031	0	50	ABAA	
CC1(C)NC(=O)N(CO)C1=O	2492605	IVQCQIORBPXQGP-UHFFFAOYSA-N	158.157	-0.733	0	50	ABAA	
COC[C@@H](C)N	4862149	NXMXETCTWNXSFG-SCSAIBSYSA-N	89.138	-0.020	0	50	ABAA	in-vitro
CNC(=O)c1c[nH]ccc1=O	5115469	BYSMVNPWERSAPZ-UHFFFAOYSA-N	152.153	-0.266	0	50	ABAA	in-vitro
CN1CCCNS1(=O)=O	15042516	BXAHKRQLBBUNGK-UHFFFAOYSA-N	150.203	-0.844	0	50	ABAA	in-vitro
COC(=O)[C@H]1COCC1=O	34342765	FCUDJBUBWCJOLK-BYPYZUCNSA-N	144.126	-0.625	0	50	ABAA	
CN1C[C@@H]2CCNC[C@H]21	216518930	UPTIQMLLFYHQPD-NKWVEPMBSA-N	126.203	-0.090	0	50	ABAA	
NCC1(S(N)(=O)=O)CCC1	642882210	CJJIDZCAWCOWSC-UHFFFAOYSA-N	164.230	-0.844	0	50	ABAA	
NC(=O)c1cncc(O)c1	508013	UIJCDEKRKCCYIF-UHFFFAOYSA-N	138.126	-0.114	0	50	ABAA	in-vitro
O=c1nn[nH]c2nc[nH]c12	1590017	BTERLCQQBYXVIN-UHFFFAOYSA-N	137.102	-0.959	0	50	ABAA	in-vitro
C[C@@H](O)c1nnc([C@@H](C)O)n1N	2387693	JOXDXBMIJJFJMN-QWWZWVQMSA-N	172.188	-0.902	0	50	ABAA	
NCCCN1CCCC1=O	3861063	HJORCZCMNWLHMB-UHFFFAOYSA-N	142.202	-0.042	0	50	ABAA	in-vitro
CC(=O)CCn1[nH]c(=O)ccc1=O	12364099	XSZIAVBBNVOJRF-UHFFFAOYSA-N	182.179	-0.484	0	50	ABAA	
CN1C[C@@H](CO)CC1=O	19088414	AEJLDXOAORTQER-YFKPBYRVSA-N	129.159	-0.543	0	50	ABAA	in-vitro
CCc1nc(N)nn1C	19089916	SEDFRMHLJGECEU-UHFFFAOYSA-N	126.163	-0.040	0	50	ABAA	in-vitro
N[C@]1(C(=O)O)CCOC1	29396443	ATUWXXVBEAYCSQ-RXMQYKEDSA-N	131.131	-0.811	0	50	ABAA	in-vitro
CCOC(=O)CN	34800260	NTNZTEQNFHNYBC-UHFFFAOYSA-N	103.121	-0.492	0	50	ABAA	biogenic,in-vitro
NC(=O)[C@@H]1[C@H]2COC[C@H]21	104594823	STUJSRPTCYKPFD-SCDXWVJYSA-N	127.143	-0.636	0	50	ABAA	
C[C@H](O)CN1CCNC[C@H]1C	133560540	VETIDONBPBWNCY-SFYZADRCSA-N	158.245	-0.339	0	50	ABAA	in-vitro
NC1C[C@H]2COC[C@@H](C1)C2=O	1875343301	WJTHEPFRDNUESL-MEKDEQNOSA-N	155.197	-0.061	0	50	ABAA	
Cc1noc(N)c1C(N)=O	169224	KDSCHAHLJUDMHT-UHFFFAOYSA-N	141.130	-0.336	0	50	ABAA	
O=C(O)c1ccc(=O)[nH]n1	1087916	GIFSROMQVPUQFK-UHFFFAOYSA-N	140.098	-0.532	0	50	ABAA	in-vitro
Nc1cc(Cl)nc(N)[n+]1[O-]	1722930	CFHPTZFRFWGDPD-UHFFFAOYSA-N	160.564	-0.467	0	50	ABAA	in-vitro
Nc1cn[nH]n1	21303334	JSIAIROWMJGMQZ-UHFFFAOYSA-N	84.082	-0.613	0	50	ABAA	in-vitro
COC(=O)c1c[nH]c(=O)c(N)c1	32628217	VBLORHWVTGBGNH-UHFFFAOYSA-N	168.152	-0.256	0	50	ABAA	in-vitro
O=C1NCCC12CNC2	76914618	JAWNHGPWYMORFN-UHFFFAOYSA-N	126.159	-0.904	0	50	ABAA	in-vitro
OCC(F)(F)CN1CCNCC1	306860800	GMUAMWGFPAKMJT-UHFFFAOYSA-N	180.198	-0.481	0	50	ABAA	
CC(C)(O)S(=O)(=O)O	1683659	WCBWZBSYSCYPTM-UHFFFAOYSA-N	140.160	-0.397	0	50	ABAA	in-vitro
NNc1ccc2nncn2n1	4785566	KHYHMEVBVZNXLZ-UHFFFAOYSA-N	150.145	-0.590	0	50	ABAA	in-vitro
CC(=O)NC1CC(N)C1	36256443	CFUVFJNZAXAVKB-UHFFFAOYSA-N	128.175	-0.388	0	50	ABAA	in-vitro
N#CN1CC(O)C1	138421867	VIAULTBEPNVQAG-UHFFFAOYSA-N	98.105	-0.856	0	50	ABAA	
C=CC(=O)N1CCC[C@](O)(C(=O)O)C1	307597950	ONZYOANYKCRVJN-SECBINFHSA-N	199.206	-0.390	0	50	ABAA	
CNC[C@@H]1OCC[C@@H]1c1nc[nH]n1	708212460	VEBSQSGLZKTWDS-BQBZGAKWSA-N	182.227	-0.103	0	50	ABAA	
O=C(O)c1cc(=O)nc(S)[nH]1	7995928	ISOQUWRYYNKKGX-UHFFFAOYSA-N	172.165	-0.243	0	50	ABAA	in-vitro
O=c1cc(O)n2nccc2[nH]1	32227074	SLHCRNWCKCTZMF-UHFFFAOYSA-N	151.125	-0.272	0	50	ABAA	in-vitro
CN1CC(=O)C1	44682182	YPACESJCWQAHBF-UHFFFAOYSA-N	85.106	-0.499	0	50	ABAA	
O=C(O)[C@H]1COC2(CNC2)C1	950757318	SYYWGSGPWFJYEG-RXMQYKEDSA-N	157.169	-0.551	0	50	ABAA	
Cc1nnc2ccc(NCCO)nn12	19093796	VRKDRVISLKMWRQ-UHFFFAOYSA-N	193.210	-0.163	0	50	ABAA	in-vitro
O=C1CCCN1C1CNC1	23903555	FPXLYERRRNIXMW-UHFFFAOYSA-N	140.186	-0.419	0	50	ABAA	in-vitro
CC1(O)CN(C2CCNCC2)C1	95704847	RPXXCJBVVLFCJS-UHFFFAOYSA-N	170.256	-0.195	0	50	ABAA	
COCC(=O)CC(=O)O	95938153	IKGGFUSHTLTYIT-UHFFFAOYSA-N	132.115	-0.323	0	50	ABAA	
C[C@@H]1CNC(=O)[C@H](C(=O)O)C1	238394528	ZGOIULMLGDHBPV-CRCLSJGQSA-N	157.169	-0.157	0	50	ABAA	
O=S1(=O)CCN[C@@H]2CCCCN21	238610375	PJMMDZZQDCJMLV-ZETCQYMHSA-N	190.268	-0.269	0	50	ABAA	
CC(=O)N1CSC[C@H]1C(=O)O	196207	WXTBYSIPOKXCPM-YFKPBYRVSA-N	175.209	-0.008	0	50	ABAA	biogenic,in-vitro
COC(=O)C[C@@H](C)N	7989018	SJQZRROQIBFBPS-SCSAIBSYSA-N	117.148	-0.103	0	50	ABAA	biogenic,in-vitro
O=C(O)CCc1n[nH]cnc1=O	26443389	HYMJRKJOHVCONX-UHFFFAOYSA-N	169.140	-0.818	0	50	ABAA	
N=C(N)SCCC[C@@H](N)C(=O)O	60578931	WJLUHPKQYRNGFP-SCSAIBSYSA-N	191.256	-0.195	0	50	ABAA	in-vitro
C[C@@]12CNC[C@@]1(C)C(=O)NC2=O	199966397	ZNVONELTMHYLKJ-YUMQZZPRSA-N	168.196	-0.741	0	50	ABAA	
CC1(C)OCCN[C@H]1CO	215161686	AOKDAOQCXAWYQR-LURJTMIESA-N	145.202	-0.254	0	50	ABAA	
Cc1nc[nH]c1C[C@@H](O)C(=O)O	1535839944	ZSBOFVOCWVDIAK-ZCFIWIBFSA-N	170.168	-0.294	0	50	ABAA	
O=S1(=O)NCC12CCOCC2	1772718032	QESYUOUCNVPSHA-UHFFFAOYSA-N	177.225	-0.531	0	50	ABAA	
NC(=S)NC1CC1	3440524	HRRQVVNZENCVRA-UHFFFAOYSA-N	116.189	-0.018	0	50	ABAA	in-vitro
O=S1(=O)CC[C@H](NO)C1	19087774	NHXXQVLCEBOADI-BYPYZUCNSA-N	151.187	-0.848	0	50	ABAA	
NC(=O)CCN1CCOCC1	19287199	ZDIHWYALGKICMJ-UHFFFAOYSA-N	158.201	-0.806	0	50	ABAA	
C[C@@H]1CNC[C@H]1O	76570046	PTYCBNUHKXMSSA-RFZPGFLSSA-N	101.149	-0.413	0	50	ABAA	in-vitro
OC[C@H]1CNC[C@@H](F)C1	79036454	GDKQYYMTEINYRT-RITPCOANSA-N	133.166	-0.074	0	50	ABAA	in-vitro
N#CN1CC[C@@H](CO)C1	168231950	ZGEIVRSLUSDXIJ-ZCFIWIBFSA-N	126.159	-0.218	0	50	ABAA	
BN(C)C	253476063	SDWBRBLWPQDUQP-UHFFFAOYSA-N	56.905	-0.904	0	50	ABAA	in-vitro
COC(=O)C1(NCCO)CCC1	307929798	DYIDATDSRZZRJI-UHFFFAOYSA-N	173.212	-0.336	0	50	ABAA	
CC(C)[C@H](N)C1(O)COC1	575624112	HOFNGNIRSCHWLW-LURJTMIESA-N	145.202	-0.269	0	50	ABAA	
NC(=O)C1(OCCO)CCC1	950757169	CZNCENZDKONLSH-UHFFFAOYSA-N	159.185	-0.597	0	50	ABAA	
O=C1NC(=O)[C@]23CCCC[C@@]12CNC3	1536221973	UASSYCJJPPEFTB-NXEZZACHSA-N	194.234	-0.207	0	50	ABAA	
Cn1cncc1CCN	403074	CPAGZVLINCPJEH-UHFFFAOYSA-N	125.175	-0.079	0	50	ABAA	endogenous,in-man
CCCCOC[C@H](O)CNCCN	19368972	MOLASALLZSDMCN-SECBINFHSA-N	190.287	-0.288	0	50	ABAA	
COC(=O)CC(=N)N	39271801	ZPIBCEJYARVVQI-UHFFFAOYSA-N	116.120	-0.515	0	50	ABAA	in-vitro
Nc1n[nH]c(/C=C/C(=O)O)n1	66442639	HVRJDTMDBMALKV-OWOJBTEDSA-N	154.129	-0.515	0	50	ABAA	
Cc1nn(C)c2[nH][nH][n+](=O)c12	334157335	LCJNYVHIIUBCGZ-UHFFFAOYSA-N	154.153	-0.548	0	50	ABAA	
O=C1NC(=O)C2(CC(CF)C2)N1	1857782934	DQALOVOOGCNYDW-UHFFFAOYSA-N	172.159	-0.056	0	50	ABAA	
Nc1ccccc1S(N)(=O)=O	163348	YAZSBRQTAHVVGE-UHFFFAOYSA-N	172.209	-0.084	0	50	ABAA	in-vivo
NC(=O)Cc1csc(N)n1	3888968	VMHPUGMXEREVFV-UHFFFAOYSA-N	157.198	-0.247	0	50	ABAA	in-vitro
CC(C)[C@@H](C(=O)O)n1cnnn1	32500132	IUNVOZGHQBIRHE-YFKPBYRVSA-N	170.172	-0.045	0	50	ABAA	
Cc1nc(N)[nH]c1C(=O)O	44881897	ZYZQRADODJXSOS-UHFFFAOYSA-N	141.130	-0.001	0	50	ABAA	
OC[C@@H]1CC(F)(F)CN1	72208628	STLGRNYDDKFZIR-BYPYZUCNSA-N	137.129	-0.024	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CSC2(COC2)N1	87606334	NJDSREBGCYDCFW-BYPYZUCNSA-N	175.209	-0.498	0	50	ABAA	
OC[C@@H](O)[C@@H]1CCCCN1	1562151	XRAQFAXRTAWZCA-NKWVEPMBSA-N	145.202	-0.518	0	50	ABAA	
COCCN(O)CCOC	5701099	BJOXIRAGBLTXIZ-UHFFFAOYSA-N	149.190	-0.030	0	50	ABAA	
NNc1nccc(N2CCOCC2)n1	40457233	CMYFMUHVJZVFMI-UHFFFAOYSA-N	195.226	-0.401	0	50	ABAA	in-vitro
Cc1cc(C(=N)N)nc(N)n1	66322735	PJTUSHBFDALGNT-UHFFFAOYSA-N	151.173	-0.349	0	50	ABAA	
COC1(OC)CCNC1	66346935	NGUZLZRQOZXVSQ-UHFFFAOYSA-N	131.175	-0.031	0	50	ABAA	in-vitro
NC(=O)CCc1nnc(S)[nH]1	95477975	FWJWXUDMTUPTMK-UHFFFAOYSA-N	172.213	-0.489	0	50	ABAA	
O=C1N[C@@H](CO)CC1(F)F	113316028	CMRXZAKSZIVSCC-GSVOUGTGSA-N	151.112	-0.498	0	50	ABAA	
CCOC(=O)[C@@H]1CCN[C@H]1C(=O)O	169794988	NAUCURGOLKRMOT-PHDIDXHHSA-N	187.195	-0.388	0	50	ABAA	
O=C1CC2(CNC2)n2ccnc2N1	685943872	FYYAQRVNHAJWLG-UHFFFAOYSA-N	178.195	-0.476	0	50	ABAA	
NS(=O)(=O)c1coc(C=O)c1	1536221408	CPNKAEVNNWRKBO-UHFFFAOYSA-N	175.165	-0.261	0	50	ABAA	
O=C1NCC(=O)N2CCC[C@@H]12	402826	OWOHLURDBZHNGG-YFKPBYRVSA-N	154.169	-0.893	0	50	ABAA	biogenic,in-vivo
CC[C@H](N)C(=O)O	901351	QWCKQJZIFLGMSD-VKHMYHEASA-N	103.121	-0.192	0	50	ABAA	endogenous,world
NCCCCN(CCO)CCO	40694943	GSCUXTICYWCTQP-UHFFFAOYSA-N	176.260	-0.988	0	50	ABAA	
N[C@@H](CC(=O)N1CCOCC1)C1CC1	129732947	WEBZFPAEXGXXAE-VIFPVBQESA-N	198.266	-0.027	0	50	ABAA	
COC(=O)[C@@H]1COC[C@H](O)C1	167047916	TVDGYINOOUKBLT-NTSWFWBYSA-N	160.169	-0.443	0	50	ABAA	
C[C@H]1CN[C@@H](C(=O)O)[C@@H](C)O1	227695431	IGPQPRLYHWWCQS-KVQBGUIXSA-N	159.185	-0.164	0	50	ABAA	
O=c1ncn2nccc2[nH]1	675050762	UNGOFITXKURKKH-UHFFFAOYSA-N	136.114	-0.582	0	50	ABAA	
NCCCC(N)=O	2027378	WCVPFJVXEXJFLB-UHFFFAOYSA-N	102.137	-0.789	0	50	ABAA	biogenic,in-vitro
O=CN1CCCNCC1	2244215	RNNVQNMOFQXXTH-UHFFFAOYSA-N	128.175	-0.562	0	50	ABAA	in-vitro
CN[C@@H](Cc1c[nH]cn1)C(=O)OC	2567638	BHLAPZWOGGWVRR-ZETCQYMHSA-N	183.211	-0.287	0	50	ABAA	
Cn1cnc2ncnc-2c1N	100053681	HPZMWTNATZPBIH-UHFFFAOYSA-N	149.157	-0.103	0	50	ABAA	endogenous,in-man
COC(=O)[C@H]1C[C@H](N)C1	100119367	XWBSFYWZNUKOEY-SYDPRGILSA-N	129.159	-0.103	0	50	ABAA	
CC(=O)NC[C@@H]1COCCN1	204023324	XPDWTHGEZCMCGO-SSDOTTSWSA-N	158.201	-0.889	0	50	ABAA	
COC[C@@H](N)C1(O)CCNCC1	958527925	IQIMJYPVVVRILD-SSDOTTSWSA-N	174.244	-0.925	0	50	ABAA	
OC[C@H]1NCCOC12CCC2	1857783540	XFGUJHICQKCPMC-SSDOTTSWSA-N	157.213	-0.110	0	50	ABAA	
N[C@@H]1COC2(CCOCC2)[C@H]1O	1857783544	XIBRZSVOPPZMDJ-RQJHMYQMSA-N	173.212	-0.746	0	50	ABAA	
N=C(N)N1CCSCC1	152859	GVSFKEBTNQAYGX-UHFFFAOYSA-N	145.231	-0.071	0	50	ABAA	
C[C@H](O)[C@@H](C)O	12405152	OWBTYPJTUOEWEK-ZXZARUISSA-N	90.122	-0.252	0	50	ABAA	endogenous,in-man
Nc1cc(CC(=O)O)n[nH]1	16696916	WROZCSTUPGWSLS-UHFFFAOYSA-N	141.130	-0.381	0	50	ABAA	in-vitro
O=C(CCO)CCO	34410321	DEOWHQAFPBKSMV-UHFFFAOYSA-N	118.132	-0.680	0	50	ABAA	in-vitro
COCC(=O)NC(C)(C)C(=O)O	42768548	AYQUPUYZPZPPOX-UHFFFAOYSA-N	175.184	-0.388	0	50	ABAA	in-vitro
CN1C[C@H]2CNC[C@@H]21	84238010	ACXCQTFLEBVHNU-RITPCOANSA-N	112.176	-0.480	0	50	ABAA	
O[C@@H]1C[C@@H]2CNC[C@@H]2C1	100155314	JTWNGNLQNPZTSM-KVSKUHBBSA-N	127.187	-0.023	0	50	ABAA	
CNC(=O)[C@@]1(F)CCNC1	219193049	GMUDJMRTAJIXAW-ZCFIWIBFSA-N	146.165	-0.566	0	50	ABAA	
CCCC(=O)OC[C@@H](O)CO	1586747	RIEABXYBQSLTFR-LURJTMIESA-N	162.185	-0.317	0	50	ABAA	biogenic,in-vitro
C[C@@H]1C(=O)[C@@H]2[C@H]1CS2(=O)=O	1711497	AGZXGNXULFWXDK-FKZODXBYSA-N	160.194	-0.382	0	50	ABAA	
CC(C)(O)C(=N)N	4203571	HVCIFMASZMODAI-UHFFFAOYSA-N	102.137	-0.307	0	50	ABAA	in-vitro
N[C@H]1N=CC(=O)S1	306720009	ZBCBRPHRQOGJIH-VKHMYHEASA-N	116.145	-0.427	0	50	ABAA	
COC(=O)Cc1cc(C)c(=O)[nH]n1	95743298	MFMVSNYHWKTRNN-UHFFFAOYSA-N	182.179	-0.206	0	50	ABAA	
CC1=NNC(=O)[C@H]1CC(=O)O	100262555	NFGYDEGDXANEHY-BYPYZUCNSA-N	156.141	-0.417	0	50	ABAA	
NC(=O)/C=C(\N)C(F)(F)F	139526230	RQPNIGIDASPUAM-UPHRSURJSA-N	154.091	-0.123	0	50	ABAA	
CC1=C(CO)Cn2ncnc2N1C	160484095	SCLBIRMCIIOZPD-UHFFFAOYSA-N	180.211	-0.006	0	50	ABAA	in-vitro
Oc1cnn(CCN2CCOCC2)c1	222179416	IXUUZONGLHRBQE-UHFFFAOYSA-N	197.238	-0.079	0	50	ABAA	
CON1CCN(N)C1=O	521399454	JWMADQAGECNTDS-UHFFFAOYSA-N	131.135	-0.841	0	50	ABAA	
CN1CCC[C@H](C(N)=O)C1	1605507	JCMBUJZAIZUVKK-LURJTMIESA-N	142.202	-0.187	0	50	ABAA	
O=c1[nH]cccc1CO	19091101	YDAXUHZQROIJJS-UHFFFAOYSA-N	125.127	-0.133	0	50	ABAA	in-vitro
CCOC(=O)CN1CCCNCC1	20282219	KDDFDWGVIBOCNN-UHFFFAOYSA-N	186.255	-0.155	0	50	ABAA	in-vitro
COc1n[nH]c(=O)n1C	22013429	AMHDHUVBOKXALL-UHFFFAOYSA-N	129.119	-0.883	0	50	ABAA	in-vitro
CN1CCOC(=O)C1	32150505	NMAIBUJJZUMSPH-UHFFFAOYSA-N	115.132	-0.525	0	50	ABAA	
CN1CC[C@@H](CO)CC1=O	72193735	QCFBLWLBSQDHDE-ZCFIWIBFSA-N	143.186	-0.153	0	50	ABAA	in-vitro
O=C(O)[C@@H]1C[C@H](O)[C@H](O)C1	141184307	NPAXFZBGZWAVIF-ZXFHETKHSA-N	146.142	-0.797	0	50	ABAA	
C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)NC(=O)[C@H]12	239434102	YZJOSRRYPNJSTL-OLHMAJIHSA-N	179.175	-0.398	0	50	ABAA	
NC(=O)c1ccnc2nn[nH]c12	306521376	KWLCAMDKSXJJBP-UHFFFAOYSA-N	163.140	-0.548	0	50	ABAA	
NC[C@@H]1C[C@@H](CC(N)=O)CO1	1772717360	VVVWRPPGCFDFNY-WDSKDSINSA-N	158.201	-0.774	0	50	ABAA	
CC[C@H](O)CN	1759048	KODLUXHSIZOKTG-BYPYZUCNSA-N	89.138	-0.284	0	50	ABAA	
Nc1[nH]ncc1C(=O)O	5116952	KMRVTZLKQPFHFS-UHFFFAOYSA-N	127.103	-0.310	0	50	ABAA	
N[C@@H]1CCNC1	19361602	NGXSWUFDCSEIOO-SCSAIBSYSA-N	86.138	-0.693	0	50	ABAA	in-vitro
CN[C@@H](C)C(N)=O	20307999	QKNFFJHHPCWXTH-VKHMYHEASA-N	102.137	-0.920	0	50	ABAA	in-vitro
N[C@@H]1CC[C@H](O)C1	34266428	YHFYRVZIONNYSM-UHNVWZDZSA-N	101.149	-0.142	0	50	ABAA	in-vitro
O=C1CCC2(CNC2)N1	91305889	REKWJRHNHOEKKU-UHFFFAOYSA-N	126.159	-0.762	0	50	ABAA	in-vitro
O=C(O)C1C[C@H](O)C[C@@H](O)C1	95100093	JOIXGDNGAXHWPO-WDSKDSINSA-N	160.169	-0.407	0	50	ABAA	
O[C@@]1(C(F)(F)F)CNCCOC1	247960332	DDSRPBDHZNBVDW-YFKPBYRVSA-N	185.145	-0.100	0	50	ABAA	
Nc1cnn2c1OC[C@@H](O)C2	256049952	CBNBKUFZOLRKHU-BYPYZUCNSA-N	155.157	-0.781	0	50	ABAA	
C[C@H](O)[C@@H](O)[C@@H](C)O	306398399	JJAIIULJXXEFLV-SCDXWVJYSA-N	120.148	-0.891	0	50	ABAA	
C[C@H](O)C1(S(C)(=O)=O)CC1	1535646055	OZMLHLBMMYWDDF-YFKPBYRVSA-N	164.226	-0.056	0	50	ABAA	
O[C@H]1CC2(CC2)CNC[C@H]1O	1772717887	FGUMRIICVACITC-NKWVEPMBSA-N	157.213	-0.518	0	50	ABAA	
CNC(=O)[C@H](C)NC	13309785	GFQCCPONSFHKMZ-BYPYZUCNSA-N	116.164	-0.660	0	50	ABAA	in-vitro
Nc1nnc(S)[nH]1	16955814	WZUUZPAYWFIBDF-UHFFFAOYSA-N	116.149	-0.324	0	50	ABAA	in-vitro
C[C@H]1NC(=O)N(C)C1=O	27706950	WCJZFXWWQURWGE-GSVOUGTGSA-N	128.131	-0.444	0	50	ABAA	in-vitro
COC(=O)[C@H]1CN(C)CC[C@@H]1O	163742776	NNCYQJJMEIPJOH-BQBZGAKWSA-N	173.212	-0.528	0	50	ABAA	
OC[C@H]1CNCC1(F)F	215135220	KZCQPDDTALRRBM-SCSAIBSYSA-N	137.129	-0.167	0	50	ABAA	
O=C(Cn1cnnn1)N[C@@H]1C=CCC1	855420368	YVCMPHFNZKGWGT-SSDOTTSWSA-N	193.210	-0.492	0	50	ABAA	
CCOC(=O)[C@@H](C)O	391792	LZCLXQDLBQLTDK-SCSAIBSYSA-N	118.132	-0.070	0	50	ABAA	endogenous,in-man
NC(=O)[C@H]1CCCC[C@H]1N	22164252	DXNKJRKPVQVDJW-NTSWFWBYSA-N	142.202	-0.011	0	50	ABAA	in-vitro
COC(=O)Cc1c(O)nc[nH]c1=O	91301372	SIJXBVAZZBKSKE-UHFFFAOYSA-N	184.151	-0.809	0	50	ABAA	
COC(=O)C1=C(O)COC1=O	101022085	GIWLDPURHIORDX-UHFFFAOYSA-N	158.109	-0.472	0	50	ABAA	
CC(=O)N[N+]1=C(N)c2ccccc2C1	118919694	FLQQIEPERWHEPS-UHFFFAOYSA-O	190.226	-0.031	0	50	ABAA	
CNC(=O)NCc1cccnn1	234361440	GKPZKVAHWZTAKP-UHFFFAOYSA-N	166.184	-0.094	0	50	ABAA	
CC[C@@H]1CN2C[C@@H](O)C[C@H]2CN1	245318958	YAUJHLJFKCJEDH-VGMNWLOBSA-N	170.256	-0.197	0	50	ABAA	
COC(=O)c1nsnc1N	1470788	DOLNBTMCAGQKDX-UHFFFAOYSA-N	159.170	-0.093	0	50	ABAA	in-vitro
C[S@@](=O)CC[C@@H](N)C(=O)O	3861731	QEFRNWWLZKMPFJ-KNODYTOMSA-N	165.214	-0.833	0	50	ABAA	endogenous,in-man
O=c1cccn[nH]1	8672864	AAILEWXSEQLMNI-UHFFFAOYSA-N	96.089	-0.230	0	50	ABAA	in-vitro
O=C1NC(=S)N=C1O	17744176	YLKQOIAYNHSOJU-UHFFFAOYSA-N	130.128	-0.642	0	50	ABAA	
Nc1ccc(C(=O)O)nn1	20357819	OTXZCRCTNZCHKJ-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	in-vitro
Cn1ncc(N)cc1=O	39017098	YIAQLMJPMMISNQ-UHFFFAOYSA-N	125.131	-0.638	0	50	ABAA	
CCN1C[C@H](N)C1=O	149224945	AHMLETHNIVPEBE-BYPYZUCNSA-N	114.148	-0.824	0	50	ABAA	
OC[C@@]12CCC[C@]1(CO)CNC2	202484398	IZDOYCDLFKGXSU-DTORHVGOSA-N	171.240	-0.269	0	50	ABAA	
C[C@H]1CN[C@H](C(=O)O)[C@@H](C)O1	227695421	IGPQPRLYHWWCQS-JKUQZMGJSA-N	159.185	-0.164	0	50	ABAA	
COC(=O)CNC(=O)COC(F)F	308473542	LHBTWTJEBGQWQE-UHFFFAOYSA-N	197.137	-0.485	0	50	ABAA	
Nc1nonc1NNc1nonc1N	3898323	JZTLIJDXXTYBBK-UHFFFAOYSA-N	198.146	-0.944	0	50	ABAA	
Nn1ccnc1	14516308	MXZANEWAFZMPKW-UHFFFAOYSA-N	83.094	-0.403	0	50	ABAA	
Cc1nonc1CN1CCNCC1	19702337	IADZORFSCHBHIT-UHFFFAOYSA-N	182.227	-0.217	0	50	ABAA	in-vitro
CC(=O)N1CCC(C(N)=O)CC1	36962564	NWZYRRPOEASODK-UHFFFAOYSA-N	170.212	-0.270	0	50	ABAA	in-vitro
CCOC(=O)C=C1CS(=O)(=O)C1	95628893	YCHWXMHOXSFNCF-UHFFFAOYSA-N	190.220	-0.096	0	50	ABAA	in-vitro
CNNc1ccc(C(N)=O)cn1	536954986	SRSYNJLJHNVODE-UHFFFAOYSA-N	166.184	-0.273	0	50	ABAA	
NCCc1nnc(CO)s1	1857780024	XGGOBVBJOLCULN-UHFFFAOYSA-N	159.214	-0.468	0	50	ABAA	
O=C(O)[C@@H]1CC[C@@H]2OCC[C@@H]2N1	1857781598	KHHWESLRJYAYNS-ACZMJKKPSA-N	171.196	-0.020	0	50	ABAA	
COCc1n[nH]c(N)n1	3723194	HYLMHQTVTUXWRX-UHFFFAOYSA-N	128.135	-0.467	0	50	ABAA	in-vitro
CCN[C@@H]1CCS(=O)(=O)C1	3866027	BNVNYCSJNTUPFM-ZCFIWIBFSA-N	163.242	-0.217	0	50	ABAA	in-vitro
C[C@@H](CN)N1CCN(C)CC1	19735761	WQFHGCFNHAPPTM-QMMMGPOBSA-N	157.261	-0.419	0	50	ABAA	in-vitro
CCOC(=O)NCC(=O)OC	22002432	JHESHOHUMIZHMB-UHFFFAOYSA-N	161.157	-0.095	0	50	ABAA	
COC(=O)C1CC(N)C1	32628938	XWBSFYWZNUKOEY-UHFFFAOYSA-N	129.159	-0.103	0	50	ABAA	
CCOC(=O)CNN	90471641	GETVBTMFGVOGRW-UHFFFAOYSA-N	118.136	-0.987	0	50	ABAA	in-vitro
N[C@@H](C1CCOCC1)C1(O)CNC1	958527683	DNNRGFPDBQVHEY-QMMMGPOBSA-N	186.255	-0.925	0	50	ABAA	
NC(=O)[C@H]1CCC[C@@H]1C(N)=O	270822	MLNHEBAJXZVWER-WHFBIAKZSA-N	156.185	-0.627	0	50	ABAA	
NCCCC(=O)O	1532620	BTCSSZJGUNDROE-UHFFFAOYSA-N	103.121	-0.190	0	50	ABAA	endogenous,world
COC[C@H](CC(=O)OC)C(=O)OC	2167444	HYPQWVMAJDZMLL-LURJTMIESA-N	190.195	-0.015	0	50	ABAA	
COC(=O)c1cnc(C)[nH]c1=O	15780573	BDSFRMOXNBWRLK-UHFFFAOYSA-N	168.152	-0.135	0	50	ABAA	
CN(C)C(=O)c1nccc(N)n1	257914679	MOWJORAUCZUASO-UHFFFAOYSA-N	166.184	-0.239	0	50	ABAA	
N[C@@H]1CCOC[C@H]1CC(=O)O	259896092	OFIIHBDCVJEGKC-PHDIDXHHSA-N	159.185	-0.175	0	50	ABAA	
O=C1NCCO[C@H]2CCCN[C@H]12	584883390	WDTACVPORBBWHF-BQBZGAKWSA-N	170.212	-0.747	0	50	ABAA	
CN(C)CC[n+]1cccc(C(N)=O)c1	4859670	BKLYFKCWROZHNQ-UHFFFAOYSA-O	194.258	-0.365	0	50	ABAA	
O=C(O)CS(=O)(=O)C1CC1	71792197	FLLAPTFQWZOVIZ-UHFFFAOYSA-N	164.182	-0.352	0	50	ABAA	in-vitro
CS(=O)(=O)c1cc(CN)ccn1	114108326	JDXXHVSRKHJAQD-UHFFFAOYSA-N	186.236	-0.056	0	50	ABAA	
C[C@@H]1CNS(=O)(=O)C1	126900782	ZJNXUAJQNBXKSL-SCSAIBSYSA-N	135.188	-0.445	0	50	ABAA	in-vitro
OC[C@H]1[C@@H]2COC[C@H]12	144524846	FUSRDACVJSHHNA-STNDOWJSSA-N	114.144	-0.129	0	50	ABAA	in-vitro
Cn1ncc(CCO)n1	201340639	BIMRPGWRTXJSLA-UHFFFAOYSA-N	127.147	-0.650	0	50	ABAA	
NCCn1cncn1	4992579	IDWZESHNJMMWTR-UHFFFAOYSA-N	112.136	-0.763	0	50	ABAA	biogenic,in-vitro
CN(CC(F)(F)F)S(N)(=O)=O	37502258	YWJQBLHCEFWSDO-UHFFFAOYSA-N	192.162	-0.316	0	50	ABAA	
Cc1cn(CCN)nn1	42384110	SJWJIKMZQXUVSC-UHFFFAOYSA-N	126.163	-0.455	0	50	ABAA	in-vitro
CC[C@H]1C(=O)Nc2ncnn2C1=O	129029051	PDFGPFDXAVVNIO-BYPYZUCNSA-N	180.167	-0.103	0	50	ABAA	
O=S1(=O)CC2(CC(O)C2)C1	242701751	WNXRTLQOMWKISO-UHFFFAOYSA-N	162.210	-0.444	0	50	ABAA	
COC(=O)c1cc(C2CNC2)[nH]n1	669371769	ZTRVBRFGLRTENU-UHFFFAOYSA-N	181.195	-0.117	0	50	ABAA	
OC[C@@]12CC[C@]1(CO)CNC2	725343438	NXMFEOLLYNVLAQ-OCAPTIKFSA-N	157.213	-0.659	0	50	ABAA	
CC(C)NC(=O)[C@H](C)N1CCNCC1	19976866	VMGKQRQGNUCHLD-VIFPVBQESA-N	199.298	-0.195	0	50	ABAA	in-vitro
COCCCNC(=O)[C@@H](C)N	20364096	YJORKINYTHGQDF-ZCFIWIBFSA-N	160.217	-0.514	0	50	ABAA	
C1CN([C@H]2CN3CCC2CC3)CCN1	23093600	OTHJERZPEMHLGD-NSHDSACASA-N	195.310	-0.014	0	50	ABAA	in-vitro
CN(CCO)c1cc(N)ncn1	87808574	CLLYPIMBHAAFDT-UHFFFAOYSA-N	168.200	-0.513	0	50	ABAA	
CC1(C)[C@H]2C(=O)NC(=O)[C@@H]21	100040475	DRMNZTFLOOSXIN-QWWZWVQMSA-N	139.154	-0.085	0	50	ABAA	in-vitro
NC(=O)c1cc(F)cnc1N	146918614	IUSKIHWPDZXJFW-UHFFFAOYSA-N	155.132	-0.098	0	50	ABAA	
NC1(C2=NCCN2)CCOCC1	685939199	CTELNGHQRNEWDC-UHFFFAOYSA-N	169.228	-0.504	0	50	ABAA	
Cc1cc(C(=O)NCC2(N)CC2)n[nH]1	953096194	CXGCSBZSXAMGSE-UHFFFAOYSA-N	194.238	-0.061	0	50	ABAA	
O=C1CCCN2CCNC[C@@H]2CN1	2325712069	CHRBVCYZMCCEBM-MRVPVSSYSA-N	183.255	-0.830	0	50	ABAA	
CCCOC[C@H](O)CO	2582014	ZTKZJXGLCCVMLJ-ZCFIWIBFSA-N	134.175	-0.234	0	50	ABAA	
O=C(O)C[C@H]1CNCCO1	4202804	TWCXRVFSIAWFMA-YFKPBYRVSA-N	145.158	-0.551	0	50	ABAA	in-vitro
CN1C[C@]2(CCNC2)OC1=O	67425228	AHPCMZJMUHLTAO-SSDOTTSWSA-N	156.185	-0.200	0	50	ABAA	in-vitro
COC(=O)c1cc(C(=O)O)ncn1	165272977	LHMRMRJXNBERPE-UHFFFAOYSA-N	182.135	-0.039	0	50	ABAA	
NC[C@@H]1[C@@H](C(=O)O)C1(F)F	238568131	TXSUTDIZPLMVSK-GBXIJSLDSA-N	151.112	-0.089	0	50	ABAA	
COC[C@@H](ON)C(=O)OC	536949478	STXMJFDTONIFCS-SCSAIBSYSA-N	149.146	-0.935	0	50	ABAA	
CS(=O)(=O)Cc1cnn[nH]1	536955008	NGHOTMMKROHASS-UHFFFAOYSA-N	161.186	-0.651	0	50	ABAA	
N=C(N)Cn1nccn1	1535641176	WEMICONSGIKHSU-UHFFFAOYSA-N	125.135	-0.786	0	50	ABAA	
N[C@@H]1CCn2c(O)nnc2C1	1554770440	YAMLHRYTOYFXPH-SCSAIBSYSA-N	154.173	-0.743	0	50	ABAA	
Cc1nc(N)[nH]c(=O)c1C	8622311	APWRLAZEMYLHKZ-UHFFFAOYSA-N	139.158	-0.031	0	50	ABAA	in-vitro
N[C@@H]1COC(=O)C1	13352907	IFDRUMHFSJJIGX-VKHMYHEASA-N	101.105	-0.739	0	50	ABAA	in-vitro
OCC(CO)(CO)c1ccncc1	15781534	HFVQSYMOYJUHHJ-UHFFFAOYSA-N	183.207	-0.704	0	50	ABAA	
COCC(=O)N1CCC[C@@H]1C(=O)O	21965247	FWRWEUVVHSNRGE-ZCFIWIBFSA-N	187.195	-0.292	0	50	ABAA	
NC(=O)[C@H]1CCO[C@@H]1C1CCNCC1	238851147	FJELIHSPSFAWIA-DTWKUNHWSA-N	198.266	-0.124	0	50	ABAA	
NS(=O)(=O)[C@@H]1C[C@H]2CC[C@H]1O2	238852511	GJJRBQXKNGFCRJ-HSUXUTPPSA-N	177.225	-0.405	0	50	ABAA	
C=CC(=O)NCc1nc(COC)n[nH]1	1776004392	KHRBWOKRNFTSNW-UHFFFAOYSA-N	196.210	-0.247	0	50	ABAA	
COC(=O)CCO	2564302	RVGLEPQPVDUSOJ-UHFFFAOYSA-N	104.105	-0.458	0	50	ABAA	in-man
O=C(O)[C@@H]1CCNC1	4202414	JAEIBKXSIXOLOL-SCSAIBSYSA-N	115.132	-0.320	0	50	ABAA	in-vivo
CONC(N)=O	4797440	JOHLTMWXHJLNDE-UHFFFAOYSA-N	90.082	-0.784	0	50	ABAA	
NC(=O)OP(=O)(O)O	8383183	FFQKYPRQEYGKAF-UHFFFAOYSA-N	141.019	-0.826	0	50	ABAA	endogenous,in-man
Cc1nonc1N1CCNCC1	20418061	FDGKYEGTMQYQRE-UHFFFAOYSA-N	168.200	-0.212	0	50	ABAA	
CNC(=O)c1cnn(C)c1N	29865977	LOYKLDXYNWYWDS-UHFFFAOYSA-N	154.173	-0.638	0	50	ABAA	in-vitro
CC(C)N(CC(=O)O)S(C)(=O)=O	35287397	IYHVIJTZLDDQNW-UHFFFAOYSA-N	195.240	-0.259	0	50	ABAA	
COC(=O)[C@@H](N)[C@H]1CCOC1	37459777	XDLVWDYDERUGBS-WDSKDSINSA-N	159.185	-0.477	0	50	ABAA	
COC(=O)[C@H]1CNCCCO1	42684284	NXIGDQYWERITIA-ZCFIWIBFSA-N	159.185	-0.462	0	50	ABAA	in-vitro
CNCCc1ncon1	51850924	KOMJKGAWCSYGCB-UHFFFAOYSA-N	127.147	-0.169	0	50	ABAA	in-vitro
COCCOCCP(=O)(O)O	165197010	PCGVEHCDYPVDET-UHFFFAOYSA-N	184.128	-0.173	0	50	ABAA	in-vitro
N[C@@H]1C[C@H](C(=O)O)CC[C@@H]1O	166488982	GBGCAQRUXKMXQQ-PBXRRBTRSA-N	159.185	-0.441	0	50	ABAA	
C[n+]1ccn(CC(=N)NO)c1	1921954	JNNAYFJUQXVWAZ-UHFFFAOYSA-N	155.181	-0.731	0	50	ABAA	
CC(C)[C@@H](N)C(N)=O	4760985	XDEHMKQLKPZERH-SCSAIBSYSA-N	116.164	-0.545	0	50	ABAA	in-vitro
CC(=O)N1CC(C(=O)O)C1	19686066	YFWJZEMJJMOQAC-UHFFFAOYSA-N	143.142	-0.451	0	50	ABAA	in-vitro
NN[C@@H]1CCC[C@H]1O	36720722	AVNLGJQEAPPVNR-RFZPGFLSSA-N	116.164	-0.637	0	50	ABAA	in-vitro
O[C@@H]1CNC[C@H]1F	84239373	RCBGOJFTPHCJDB-QWWZWVQMSA-N	105.112	-0.711	0	50	ABAA	
O=C1C[C@@H]2CC[C@H]1[C@@H]1C(=O)NC(=O)[C@H]21	141162144	GIXMJIQNEIEMOK-LAHCRNKXSA-N	193.202	-0.126	0	50	ABAA	
CCOC(=O)[C@@H](N)Cc1c[nH]cn1	2510045	ACHWEOLUTJAHLV-ZETCQYMHSA-N	183.211	-0.157	0	50	ABAA	in-vitro
CNC(=O)[C@@H](N)C(C)C	19487569	OKTIZBDONHCJEL-YFKPBYRVSA-N	130.191	-0.284	0	50	ABAA	in-vitro
O=Cc1nc[nH]n1	59723259	RFMOYZFGGVGWRW-UHFFFAOYSA-N	97.077	-0.383	0	50	ABAA	
N[C@H]1CCCN(c2cc(=O)[nH]cn2)C1	165600074	TZMSSAKOCCFPGJ-ZETCQYMHSA-N	194.238	-0.303	0	50	ABAA	
Nc1cnn2c1OC[C@H](O)C2	256049953	CBNBKUFZOLRKHU-SCSAIBSYSA-N	155.157	-0.781	0	50	ABAA	
NC[C@H]1CNC(=O)C1(F)F	409429519	CPARBVRPZZTPJT-VKHMYHEASA-N	150.128	-0.674	0	50	ABAA	
O=S1(=O)CC[C@@H](OCCO)C1	3866025	CMIJZFZLNQNCDF-ZCFIWIBFSA-N	180.225	-0.818	0	50	ABAA	in-vitro
O=c1[nH][nH]c(=O)n1-c1ccccc1	6116826	GOSUFRDROXZXLN-UHFFFAOYSA-N	177.163	-0.146	0	50	ABAA	in-vitro
Cc1nnc2ccc(NN)nn12	19093446	DUUVFESJTYGYEZ-UHFFFAOYSA-N	164.172	-0.282	0	50	ABAA	in-vitro
C[C@H]1CC[C@H](C(N)=O)CN1	19422596	WGGFJKKCAFNBGH-WDSKDSINSA-N	142.202	-0.140	0	50	ABAA	in-vitro
C[C@H](CCN)N1CCN(C)CC1	23094223	GHMGCKSGDXYVEE-SECBINFHSA-N	171.288	-0.029	0	50	ABAA	in-vitro
CN(C)[C@@H]1COC[C@H]1O	26894010	AGZUJWAKYFHDAV-PHDIDXHHSA-N	131.175	-0.692	0	50	ABAA	
COC(=O)[C@H](C)CN	35757370	BXGDNKQFNQZCLG-SCSAIBSYSA-N	117.148	-0.246	0	50	ABAA	biogenic,in-vitro
Cc1c(N)c(C)n(C)c(=O)c1C(N)=O	59270595	YGWXZXCGMWTQSZ-UHFFFAOYSA-N	195.222	-0.317	0	50	ABAA	in-vitro
O=C1NCCN[C@H]1c1ccncc1	79066899	UEHYEVMFEQWPFE-QMMMGPOBSA-N	177.207	-0.158	0	50	ABAA	
N#CN[C@@H]1NCCS1	225900815	CHQQODWJSYDZQE-BYPYZUCNSA-N	129.188	-0.323	0	50	ABAA	
CN1C(=O)CNC1=S	2537633	MEJHYNPOIFOIIU-UHFFFAOYSA-N	130.172	-0.667	0	50	ABAA	in-vitro
O=C(O)C(=O)Cc1c[nH]cn1	4552294	JEJNWEREQWMOHB-UHFFFAOYSA-N	154.125	-0.394	0	50	ABAA	in-vitro
O=S1(=O)CC[C@@H](CCO)C1	32629010	VTZBGOGKRKZJJY-ZCFIWIBFSA-N	164.226	-0.197	0	50	ABAA	in-vitro
NC(=O)CCCn1cc(N)cn1	33414624	FXEANMJANRFKGT-UHFFFAOYSA-N	168.200	-0.269	0	50	ABAA	in-vitro
O=C1C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2O1	36448130	VYTZWRCSPHQSFX-BNHYGAARSA-N	172.180	-0.709	0	50	ABAA	in-vitro
Cc1cn2nnc(C(=O)O)c2c(=O)[nH]1	96025140	PDMSZJSZLNINLN-UHFFFAOYSA-N	194.150	-0.576	0	50	ABAA	
C1C[C@@H]2CN[C@@H]1CN2	100157824	DJWDAKFSDBOQJK-OLQVQODUSA-N	112.176	-0.290	0	50	ABAA	in-vitro
OC1[C@H]2CNC[C@H]1C2	100464382	BOTJOIYABJNMEW-RFZPGFLSSA-N	113.160	-0.413	0	50	ABAA	in-vitro
COC(=O)[C@@H]1COCC(=O)C1	116531641	AUIRKSUBTADDBW-YFKPBYRVSA-N	158.153	-0.235	0	50	ABAA	
CN1C[C@@](C)(N)CCC1=O	257934021	BCFUUTYDFXJFLO-ZETCQYMHSA-N	142.202	-0.044	0	50	ABAA	
CCS(=O)(=O)N[C@@H]1CC[C@H](N)C1	258983421	AXUOWRTVHNRMPT-NKWVEPMBSA-N	192.284	-0.195	0	50	ABAA	
CO[C@H]1CN[C@@](C)(CO)C1	536948301	YLAJHFVYSMCSJP-RNFRBKRXSA-N	145.202	-0.254	0	50	ABAA	in-vitro
O=C1NC[C@H](O)CC12CCOCC2	585139430	IKVLVYQJCUKZOL-SSDOTTSWSA-N	185.223	-0.336	0	50	ABAA	
O=C1NC(=O)[C@]2(C[C@@H]3CC[C@H](C2)N3)N1	1384882185	PFEUTYLQNNOLNZ-KPCSLPGQSA-N	195.222	-0.521	0	50	ABAA	
O[C@H]1CCNC[C@]12CCCNC2	1800408359	DOZXNWLRKBWPGI-DTWKUNHWSA-N	170.256	-0.290	0	50	ABAA	
CC(C)(C)[C@@H]1NC(=O)CNC1=O	404771	OWQNUQNZSDAFHT-ZCFIWIBFSA-N	170.212	-0.353	0	50	ABAA	
NC1(C(=O)O)CCOCC1	2583453	DPDPQQHHTHKSRN-UHFFFAOYSA-N	145.158	-0.421	0	50	ABAA	in-vitro
CC[C@H](NC(C)=O)C(=O)O	4760975	WZVZUKROCHDMDT-YFKPBYRVSA-N	145.158	-0.014	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCNC1=O	8377914	BFDDWABERUPPIN-SCSAIBSYSA-N	143.142	-0.705	0	50	ABAA	in-vitro
CC(C)Nc1nc(N)nc(O)n1	13542453	GCKLGRUZDXSATG-UHFFFAOYSA-N	169.188	-0.020	0	50	ABAA	in-vitro
C[C@@]1(CO)CCNC[C@H]1O	84310888	XUPQTHWFYBYDBA-RQJHMYQMSA-N	145.202	-0.661	0	50	ABAA	
NNc1cncnc1	88189452	UDRZDBRVMIZOAS-UHFFFAOYSA-N	110.120	-0.238	0	50	ABAA	in-vitro
NNCc1cnccn1	95093512	UPLFPQBPSJMIIB-UHFFFAOYSA-N	124.147	-0.560	0	50	ABAA	in-vitro
COC(=O)[C@@H]1COC[C@@H](O)C1	167047806	TVDGYINOOUKBLT-WDSKDSINSA-N	160.169	-0.443	0	50	ABAA	
C=CC(=O)N1CCN(C)C(=O)[C@H]1C	952882127	UHWXWRJAVUHPMQ-SSDOTTSWSA-N	182.223	-0.139	0	50	ABAA	
Nc1ccc([C@H](O)[C@H](O)CO)cc1	106318	KKWRDXHQCFVSDH-BDAKNGLRSA-N	183.207	-0.345	0	50	ABAA	
COC(=O)N1C(=O)C=CC1=O	156838	LLAZQXZGAVBLRX-UHFFFAOYSA-N	155.109	-0.322	0	50	ABAA	in-vitro
COC(=O)c1cc(O)n[nH]1	565176	JTJZOTYGFHOHMK-UHFFFAOYSA-N	142.114	-0.098	0	50	ABAA	in-vitro
COC(=O)[C@@H]1NCCC[C@H]1O	14506053	AFGQKANXLJQASF-PHDIDXHHSA-N	159.185	-0.728	0	50	ABAA	in-vitro
C[C@@H](N)CN1CCOCC1	19201688	SWZKXIPDGAAYKE-SSDOTTSWSA-N	144.218	-0.334	0	50	ABAA	
C1CC2(CN1)CNC2	66339762	OXPIFHNJGOJJQZ-UHFFFAOYSA-N	112.176	-0.431	0	50	ABAA	
C[C@H]1CNC(=O)CC1=O	77028044	MZUKNEQMBPDXHO-BYPYZUCNSA-N	127.143	-0.289	0	50	ABAA	in-vitro
N[C@H](CC(=O)N1CCOCC1)C1CC1	129732741	WEBZFPAEXGXXAE-SECBINFHSA-N	198.266	-0.027	0	50	ABAA	
CO[C@H]1CCNC[C@@H]1C(=O)O	213780030	MVZVSBABUWKGOC-WDSKDSINSA-N	159.185	-0.305	0	50	ABAA	
O=S1(=O)C[C@@H]2C[C@H](CN2)C1	213817201	TUZHZYPBESRUFW-RITPCOANSA-N	161.226	-0.607	0	50	ABAA	
OCC1(CO)CC2(C1)OCCO2	253496192	SSIMJUSNVFTCGI-UHFFFAOYSA-N	174.196	-0.506	0	50	ABAA	in-vitro
CC[C@H]1NC(C)(C)C(=O)NC1=O	306257115	QBAVSHRRUDMKHN-RXMQYKEDSA-N	170.212	-0.210	0	50	ABAA	
C[C@H](O)[C@@](C)(O)[C@@H](C)O	306394336	FOVLHFSUVQWMCM-FMCRUOTFSA-N	134.175	-0.501	0	50	ABAA	biogenic,in-vitro
O=C1O[C@H]2CNC(=O)[C@H]2O1	1535644461	IYWNBOHWXSVOCE-HRFVKAFMSA-N	143.098	-0.980	0	50	ABAA	
CO[C@@H]1CC(=O)N(C2CCNCC2)C1	1857783704	SWNUKIVAWDUOOP-SECBINFHSA-N	198.266	-0.014	0	50	ABAA	
CCNC(=O)NCCOC	2173014	DWGAKQMYNCAALF-UHFFFAOYSA-N	146.190	-0.048	0	50	ABAA	
COC[C@@H]1CNCCO1	34410861	ZPELJYYPPKJKBE-LURJTMIESA-N	131.175	-0.379	0	50	ABAA	in-vitro
CNC(=O)[C@@H](C)CN	44795900	LXIHHWBRAUAUCF-BYPYZUCNSA-N	116.164	-0.673	0	50	ABAA	in-vitro
O=C1C[C@H](N2CCCC2)C(=O)N1	57218455	MJCFVTJYDSSDSE-LURJTMIESA-N	168.196	-0.503	0	50	ABAA	in-vitro
CCOC(=O)c1c[nH]n(C)c1=O	136450758	YKENTGBQCDMCNF-UHFFFAOYSA-N	170.168	-0.110	0	50	ABAA	
CC[C@@H]1CN2C[C@H](O)C[C@H]2CN1	245318957	YAUJHLJFKCJEDH-HRDYMLBCSA-N	170.256	-0.197	0	50	ABAA	
CN1CCOC[C@H]1c1n[nH]c(CN)n1	606272159	BAYVQAMWESYJHW-LURJTMIESA-N	197.242	-0.734	0	50	ABAA	
C[C@@H]1NC(=O)[C@H](C)NC1=O	39524	WWISPHBAYBECQZ-IMJSIDKUSA-N	142.158	-0.991	0	50	ABAA	in-vitro
C1COCO1	2031535	WNXJIVFYUVYPPR-UHFFFAOYSA-N	74.079	-0.009	0	50	ABAA	in-vitro
CC(C)C[C@@H](NC(=O)CN)C(=O)O	2036137	DKEXFJVMVGETOO-ZCFIWIBFSA-N	188.227	-0.439	0	50	ABAA	endogenous,in-vitro
N[C@H]1CCCNC1	19361607	PEUGKEHLRUVPAN-YFKPBYRVSA-N	100.165	-0.303	0	50	ABAA	in-vitro
NC(=O)c1ncccc1N	26897415	KAAUMYRJIPPSNP-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C[C@@H](O)CN1C	39115672	RJOHENGSJXRMSW-RITPCOANSA-N	159.185	-0.776	0	50	ABAA	in-vitro
NCc1ccnc(O)n1	72206916	LHUNKWMKLOKKAO-UHFFFAOYSA-N	125.131	-0.359	0	50	ABAA	
CO[C@@H]1[C@H](OC)CN[C@H]1C(=O)O	139381738	SKKYCCAHQCOEJH-HSUXUTPPSA-N	175.184	-0.927	0	50	ABAA	
[BH3-][n+]1c(C)cccc1C	169748240	IKGHVFNXLBSAFX-UHFFFAOYSA-N	120.992	-0.281	0	50	ABAA	
C[C@H]1NC[C@@H]2CCCN2C1=O	238495686	VSSXUVBKYAHOSO-RQJHMYQMSA-N	154.213	-0.031	0	50	ABAA	
C=CC(=O)N1CC2(CNC(=O)C2)C1	1776005048	YXTXJNHTZPWXCH-UHFFFAOYSA-N	180.207	-0.479	0	50	ABAA	
CO[C@@H](CN)CCS(C)(=O)=O	1875287786	ZOMIMKBRKPKEQU-ZCFIWIBFSA-N	181.257	-0.605	0	50	ABAA	
CSc1nc(N)c(N)c(N)n1	1595887	CTHYWCCCVXWRCA-UHFFFAOYSA-N	171.229	-0.055	0	50	ABAA	
CN[C@]1(C)CCS(=O)(=O)C1	3165621	BCKXDHUGBHITAS-ZCFIWIBFSA-N	163.242	-0.217	0	50	ABAA	in-vitro
CN[C@@H](C)CCO	19092110	HNNZBZKURNBXOO-YFKPBYRVSA-N	103.165	-0.023	0	50	ABAA	in-vitro
OCC1(CO)COC2(CCCC2)N1	19799271	IEUAZNHOIZPQER-UHFFFAOYSA-N	187.239	-0.400	0	50	ABAA	
CC1(C)NC[C@@H]1N	34179190	ZCEXCGGKCZIFOF-BYPYZUCNSA-N	100.165	-0.305	0	50	ABAA	
NC[C@H](CO)[C@@H]1CCOC1	170615505	PBEPRRARHQGPBD-RNFRBKRXSA-N	145.202	-0.410	0	50	ABAA	in-vitro
CN1CCC(=O)[C@H](CCO)C1	19088818	HJYNMCPPXMFGLQ-SSDOTTSWSA-N	157.213	-0.110	0	50	ABAA	in-vitro
NN1CCCC1	19167244	SBMSLRMNBSMKQC-UHFFFAOYSA-N	86.138	-0.044	0	50	ABAA	in-vitro
O=C(O)C1=C(C(=O)O)COC1	33944365	QONLASGFBWKWIH-UHFFFAOYSA-N	158.109	-0.518	0	50	ABAA	
O=C1C=c2c(F)cccc2=N1	38538459	LMYXVAQEUGSOLJ-UHFFFAOYSA-N	149.124	-0.234	0	50	ABAA	
O=C(O)c1ccnn1CCO	70257215	MFJWLLZSAKKBGA-UHFFFAOYSA-N	156.141	-0.426	0	50	ABAA	in-vitro
CC(C)[C@@H](N)C1(O)COC1	575624113	HOFNGNIRSCHWLW-ZCFIWIBFSA-N	145.202	-0.269	0	50	ABAA	
NC(=O)c1cccc(C(N)=O)c1	29584	QZUPTXGVPYNUIT-UHFFFAOYSA-N	164.164	-0.116	0	50	ABAA	in-vitro
O=C(O)CCC(=O)N1CCOCC1	294572	OJFWUNYQLGJYEO-UHFFFAOYSA-N	187.195	-0.290	0	50	ABAA	in-vitro
O=C(O)c1cnc2[nH]cnn2c1=O	6413816	BVJYXVOQPBYXDV-UHFFFAOYSA-N	180.123	-0.884	0	50	ABAA	in-vitro
O=C1CCCS(=O)(=O)N1	12471736	PBILQPVGEGXWKT-UHFFFAOYSA-N	149.171	-0.774	0	50	ABAA	in-vitro
Nc1ncc[nH]c1=O	17061495	KQLHRXQKORXSTC-UHFFFAOYSA-N	111.104	-0.648	0	50	ABAA	in-vitro
NC(=O)c1nc(Br)n[nH]1	44900741	HDLLCASEDGLLHH-UHFFFAOYSA-N	190.988	-0.334	0	50	ABAA	in-vitro
COC(=O)[C@@H](N)C1COC1	45028295	PEBXHAVHVOZWTQ-YFKPBYRVSA-N	145.158	-0.867	0	50	ABAA	in-vitro
Nc1cc(=O)[nH]n1-c1ccncn1	86829417	FBFGCDBILQWPKA-UHFFFAOYSA-N	177.167	-0.462	0	50	ABAA	
CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	101188183	SVXGVAQSQSAJHE-XUTVFYLZSA-N	193.202	-0.055	0	50	ABAA	
NC(=O)C12CC(C(N)=O)(C1)C2	238626123	PYHITRSVNYVALL-UHFFFAOYSA-N	154.169	-0.873	0	50	ABAA	
COC(=O)c1nc[nH]c1C(=O)OC	39577	CUIWFAXEALIQJS-UHFFFAOYSA-N	184.151	-0.017	0	50	ABAA	
COc1nc(N)nc(OC)n1	967443	KVHFZZUPCXCRIX-UHFFFAOYSA-N	156.145	-0.529	0	50	ABAA	in-vitro
CC(C)NS(=O)(=O)CCN	11584546	LGJWWLBWHMRQFZ-UHFFFAOYSA-N	166.246	-0.727	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCCNCC1	12505563	HWXMTJPGLBLECG-UHFFFAOYSA-N	178.257	-0.759	0	50	ABAA	in-vitro
C[C@H]1OCc2c1[nH]c(=O)[nH]c2=O	95704785	KELWGDXZMQEQPH-GSVOUGTGSA-N	168.152	-0.346	0	50	ABAA	
C[C@@H](O)CNC[C@@H](C)O	3008647	LVTYICIALWPMFW-PHDIDXHHSA-N	133.191	-0.662	0	50	ABAA	in-man
CS(=O)(=O)c1ncc(O)cn1	3130173	ZWBVWXWEOSZANB-UHFFFAOYSA-N	174.181	-0.414	0	50	ABAA	in-vitro
CN(C)C(=O)[C@H]1CNCCO1	19686006	BLBLRJCALSOJFU-ZCFIWIBFSA-N	158.201	-0.937	0	50	ABAA	in-vitro
O=C(O)CNc1ncccn1	19807274	CHJBSLXUNSLXIN-UHFFFAOYSA-N	153.141	-0.027	0	50	ABAA	in-vitro
CN[C@@H]1CCN(C)C1	20357609	CZGIEJXGCLWRPY-ZCFIWIBFSA-N	114.192	-0.090	0	50	ABAA	in-vitro
CN(C1CNC1)[C@@H]1CCOC1	85257358	AYDQLBCXZWITRE-SSDOTTSWSA-N	156.229	-0.321	0	50	ABAA	in-vitro
O[C@H]1CNCC[C@@H]1F	96372353	CJAXOFJRWIZALN-WHFBIAKZSA-N	119.139	-0.321	0	50	ABAA	in-vitro
O[C@@H]1CSC2(CNC2)C1	307150910	BGDVTIHULDGTDS-YFKPBYRVSA-N	145.227	-0.174	0	50	ABAA	
CN1CCOC[C@@]12CNCOC2	1536219872	WTVCJJKMPVRGHK-MRVPVSSYSA-N	172.228	-0.736	0	50	ABAA	
COC(=O)C[C@H]1CCS(=O)(=O)C1	4159592	RYJMVDYQGFCLIW-ZCFIWIBFSA-N	192.236	-0.016	0	50	ABAA	in-vitro
CC(C)COC[C@@H](O)CNCCN	19368974	KIESFJYWNLWJSC-VIFPVBQESA-N	190.287	-0.432	0	50	ABAA	
CNC[C@@H]1CNCCO1	57341653	HMIOFHWVBNNKPR-ZCFIWIBFSA-N	130.191	-0.806	0	50	ABAA	in-vitro
CC(=O)N[C@@H](C)C(=O)N(C)C	70223051	RTLKLCHUVKNOPB-YFKPBYRVSA-N	158.201	-0.401	0	50	ABAA	in-vitro
CN1C[C@@H]2CCNC[C@@H]21	84237996	UPTIQMLLFYHQPD-BQBZGAKWSA-N	126.203	-0.090	0	50	ABAA	
O=S(=O)(NC1CC1)C1CNC1	405128906	FSEVGOWEKXWABQ-UHFFFAOYSA-N	176.241	-0.960	0	50	ABAA	
O=C(O)[C@H]1C[C@](O)(C(=O)O)C1	1535646153	GGRRVOGSNSSIJE-MYNUVTBMSA-N	160.125	-0.703	0	50	ABAA	
NC1(CO)CC1	2244228	OBMKZINZPBARIK-UHFFFAOYSA-N	87.122	-0.530	0	50	ABAA	in-vitro
O=C([C@@H]1CCCN1)N1CCOCC1	4298631	PKXDNQMIUVUJGQ-QMMMGPOBSA-N	184.239	-0.403	0	50	ABAA	in-vitro
C[S@@](=O)CCN	4299028	PGAOVVJJOXMLCQ-LURJTMIESA-N	107.178	-0.676	0	50	ABAA	in-vitro
NC(=S)C(N)=S	4695122	OAEGRYMCJYIXQT-UHFFFAOYSA-N	120.202	-0.441	0	50	ABAA	
O=CN(O)CCCP(=O)(O)O	12502867	GJXWDTUCERCKIX-UHFFFAOYSA-N	183.100	-0.598	0	50	ABAA	metabolite,world
CN1CCNC[C@@H]1CCO	19735734	PPUMKKKFXCWRNH-ZETCQYMHSA-N	144.218	-0.728	0	50	ABAA	in-vitro
NCCN1CCC[C@@H](CO)C1	23093677	QFUPBMCLHKJMPT-MRVPVSSYSA-N	158.245	-0.351	0	50	ABAA	in-vitro
C[C@@]1(CN)CCNC1	34255587	APRDXQSALZYCME-LURJTMIESA-N	114.192	-0.055	0	50	ABAA	in-vitro
CCN1C[C@H]2CNC[C@H]2C1=O	258096129	XILLNYUQXKFAOQ-RNFRBKRXSA-N	154.213	-0.316	0	50	ABAA	
CNC1=NCCN1	1605495	RBFIHIRGOXGJIG-UHFFFAOYSA-N	99.137	-0.835	0	50	ABAA	
COC(=O)CNCCN(C)C	20070196	KSYNQGOAGVDAPW-UHFFFAOYSA-N	160.217	-0.689	0	50	ABAA	in-vitro
Cn1ccc(N)cc1=O	39629246	CRGNLDFNDMPVBN-UHFFFAOYSA-N	124.143	-0.033	0	50	ABAA	in-vitro
COC(=O)CCNS(C)(=O)=O	40415712	NJLGHDDZXPYSTB-UHFFFAOYSA-N	181.213	-0.901	0	50	ABAA	
CCOC(=O)[C@@H](OC)C(=O)O	169279080	AHHOEWMSBSEQAQ-BYPYZUCNSA-N	162.141	-0.351	0	50	ABAA	
NCCCCn1cc(C(N)=O)nn1	299805560	UXZPFOKTTSCIOK-UHFFFAOYSA-N	183.215	-0.884	0	50	ABAA	
CCn1cnc([C@H](N)C2(O)CNC2)c1	958528277	PNOBBOIGBYECJE-QMMMGPOBSA-N	196.254	-0.763	0	50	ABAA	
S=C1N=CN[C@H]2N=CN[C@@H]12	33487697	GLYGRBPLZURLDD-QWWZWVQMSA-N	154.198	-0.729	0	50	ABAA	in-vitro
C#C[C@@H]1COCCN1	144729108	HHTVRKZYEXOZHN-ZCFIWIBFSA-N	111.144	-0.392	0	50	ABAA	
Cc1nnc(CN)o1	11585582	XCCHRWGNGFXIPS-UHFFFAOYSA-N	113.120	-0.163	0	50	ABAA	in-vitro
C[C@H](C(=O)O)N1CCNCC1	20216302	ZZRODMZSMBWYDR-ZCFIWIBFSA-N	158.201	-0.635	0	50	ABAA	in-vitro
COC(=O)[C@]1(C)CCN1	39072705	NIODENHXVLIKEQ-LURJTMIESA-N	129.159	-0.089	0	50	ABAA	
O=C(O)C[C@H]1CCC(=O)NC1=O	238646657	ODNHMNRAYLJHOH-SCSAIBSYSA-N	171.152	-0.486	0	50	ABAA	
NCC12CC(O)(C1)C2	307704574	WYQKKRBHVXDDTB-UHFFFAOYSA-N	113.160	-0.140	0	50	ABAA	
Cn1nccc1[C@@H](N)C1(O)COC1	958528332	NAPXEVIQMKFTAZ-SSDOTTSWSA-N	183.211	-0.819	0	50	ABAA	
N[C@@]12CC[C@@](CO)(C1)OC2	1857783002	ICWZPFAWMWQECW-BQBZGAKWSA-N	143.186	-0.371	0	50	ABAA	
CNC[C@H]1COCCO1	1235133	YYQGIBVMSBPIEC-LURJTMIESA-N	131.175	-0.379	0	50	ABAA	in-vitro
COC(=O)CCNCCC(=O)OC	1577255	PJBQUGMIXPCWOA-UHFFFAOYSA-N	189.211	-0.298	0	50	ABAA	in-vitro
COCC(=O)CC(=O)OC	2539320	QGBPKJFJAVDUNC-UHFFFAOYSA-N	146.142	-0.235	0	50	ABAA	
N[C@@H](C(=O)O)C1CCC(O)CC1	6158074	IMYYCZADDHYKLF-KPGICGJXSA-N	173.212	-0.051	0	50	ABAA	
COC(=O)c1cn[nH]c1N	18217582	KGQFAPZUQKYADG-UHFFFAOYSA-N	141.130	-0.222	0	50	ABAA	in-vitro
OC[C@H]1CC[C@H]2CNCCN2C1	33992192	IUKDDYAECHPPRM-IUCAKERBSA-N	170.256	-0.338	0	50	ABAA	
C[C@]1(N)C[C@H](O)C1	103538272	NJCYYGYIMLSZJS-URHBZAFASA-N	101.149	-0.142	0	50	ABAA	
Nc1nc(O)cc([C@H]2CCNC2)n1	307381426	ZJLFBFMXCHQCLT-YFKPBYRVSA-N	180.211	-0.159	0	50	ABAA	
O[C@H]1C[C@@H](O)C12CCNCC2	1857778081	AUUKVEYQOPPTPL-KNVOCYPGSA-N	157.213	-0.518	0	50	ABAA	
Cn1cnc(C[C@H](N)C(=O)O)c1	2563973	BRMWTNUJHUMWMS-LURJTMIESA-N	169.184	-0.626	0	50	ABAA	endogenous,in-man
O=c1[nH]cnc2[nH]ncc12	13298313	OFCNXPDARWKPPY-UHFFFAOYSA-N	136.114	-0.354	0	50	ABAA	fda
c1cn2c(n1)CNCC2	30678311	SWBUHQQTIPEPMK-UHFFFAOYSA-N	123.159	-0.014	0	50	ABAA	in-vitro
O=C(O)c1nnc2cnccn12	42432052	DEKZPGQGALUACN-UHFFFAOYSA-N	164.124	-0.178	0	50	ABAA	in-vitro
OCC1(CF)COC1	206216701	XGHXIYCOHWTAFB-UHFFFAOYSA-N	120.123	-0.035	0	50	ABAA	
O[C@@H]1[C@H]2CNC[C@@H]1COC2	306388594	UGQYYCAVFWFHOP-ZMONIFLSSA-N	143.186	-0.787	0	50	ABAA	
COC(=O)[C@]1(N)C[C@@H](O)C1(C)C	1857780166	PLUCDXSHEYUNGE-SVGQVSJJSA-N	173.212	-0.352	0	50	ABAA	
CNC[C@@H]1COCCO1	1235134	YYQGIBVMSBPIEC-ZCFIWIBFSA-N	131.175	-0.379	0	50	ABAA	in-vitro
COC(=O)c1n[nH]cc1N	5686979	UYWFTIKDUFKYJS-UHFFFAOYSA-N	141.130	-0.222	0	50	ABAA	in-vitro
Cc1cc(=O)[nH]c(N)n1	8603298	KWXIPEYKZKIAKR-UHFFFAOYSA-N	125.131	-0.339	0	50	ABAA	in-vitro
CC[C@@H]1CNCCN1	21953237	DXOHZOPKNFZZAD-ZCFIWIBFSA-N	114.192	-0.042	0	50	ABAA	in-vitro
CC1(C)NC(=O)CC1=O	39616269	VZRDHBPVJBGCAX-UHFFFAOYSA-N	127.143	-0.146	0	50	ABAA	in-vitro
CCOC(=O)CC1(N)COC1	45028276	IOZAQTKXFQIWIH-UHFFFAOYSA-N	159.185	-0.333	0	50	ABAA	in-vitro
O=C1CN[C@H]([C@@H]2CCCNC2)CN1	669378971	QVXSCKSOKXLINX-SFYZADRCSA-N	183.255	-0.926	0	50	ABAA	
O=C1COCC12CCNCC2	953102750	KOZYKOWWRIYUAJ-UHFFFAOYSA-N	155.197	-0.045	0	50	ABAA	
O=C1CO[C@H](C(=O)O)C1	1535054678	UWONJGBQYPCSEH-BYPYZUCNSA-N	130.099	-0.571	0	50	ABAA	
O=C(NCO)c1cccnc1	409246	JRFKIOFLCXKVOT-UHFFFAOYSA-N	152.153	-0.239	0	50	ABAA	in-man
CCCNCCO	2242698	BCLSJHWBDUYDTR-UHFFFAOYSA-N	103.165	-0.022	0	50	ABAA	
Cn1nnnc1S	14246972	XOHZHMUQBFJTNH-UHFFFAOYSA-N	116.149	-0.501	0	50	ABAA	in-vitro
CN1CCN(C(C)(C)CN)CC1	19735723	IHYRJCIGQGABMW-UHFFFAOYSA-N	171.288	-0.029	0	50	ABAA	in-vitro
CN1CCN(C)[C@@H](CO)C1	20230985	ZEHZRJZZIYNPKU-SSDOTTSWSA-N	144.218	-0.776	0	50	ABAA	in-vitro
CN1C[C@H]2CCN[C@H]2C1	101024427	DLUDAUJQMXTXGQ-RQJHMYQMSA-N	126.203	-0.090	0	50	ABAA	in-vitro
NC(=O)C1[C@@H]2COC[C@@H]12	104647769	STUJSRPTCYKPFD-QWWZWVQMSA-N	127.143	-0.636	0	50	ABAA	
CC1(C)OC(C)(C)C(O)(O)C1=O	167188248	IVGJNQBOLODAQZ-UHFFFAOYSA-N	174.196	-0.176	0	50	ABAA	
Cn1nncc1O	256003001	TVCLKQLFVRTJTA-UHFFFAOYSA-N	99.093	-0.479	0	50	ABAA	
Nc1cc(O)nc(C2CNC2)n1	757174998	GRFCULJLAKDRHU-UHFFFAOYSA-N	166.184	-0.549	0	50	ABAA	
CC[C@H](N)C1(O)CCNCC1	958528838	WGTCNDNUQLAOMH-ZETCQYMHSA-N	158.245	-0.162	0	50	ABAA	
NC[C@H]1C[C@H](CC(N)=O)CO1	1772717358	VVVWRPPGCFDFNY-PHDIDXHHSA-N	158.201	-0.774	0	50	ABAA	
COC(=O)Cc1nnc(CN)s1	1857781177	SMDDNGVIELVMKF-UHFFFAOYSA-N	187.224	-0.288	0	50	ABAA	
CN(C)c1nc(N)nc(N)n1	1673367	IEFWDQQGFDLKFK-UHFFFAOYSA-N	154.177	-0.898	0	50	ABAA	in-vitro
CN(C)CCN(C)C=O	1717447	CSLBJRKWKVBRSQ-UHFFFAOYSA-N	130.191	-0.364	0	50	ABAA	in-vitro
CC(C)NCCC(N)=O	19093075	ONMUOFLRUZMXGF-UHFFFAOYSA-N	130.191	-0.140	0	50	ABAA	in-vitro
O[C@@H]1CCNCC1(F)F	79065795	JUQGDOXIAAIQGK-SCSAIBSYSA-N	137.129	-0.024	0	50	ABAA	in-vitro
COC(=O)C1(C(=O)OC)CC(=O)C1	83158350	NHQJSSOZLZSFFQ-UHFFFAOYSA-N	186.163	-0.318	0	50	ABAA	in-vitro
C[C@@]12CS(=O)(=O)C[C@H]1O2	100200322	YXKGOIYIAHKTKS-RFZPGFLSSA-N	148.183	-0.428	0	50	ABAA	
O=C1NCC[C@@H]1CCN1CCOCC1	133869207	ADPCHVWVQYYJQM-SECBINFHSA-N	198.266	-0.155	0	50	ABAA	
CC(=O)N[C@@H]1CCN(C[C@@H](C)N)C1	222843358	KYGKSMRFRPNTHD-VXNVDRBHSA-N	185.271	-0.456	0	50	ABAA	
COC(=O)[C@]12CNC[C@H]1CCO2	575481608	BEGVSHHAEPLMDQ-SVRRBLITSA-N	171.196	-0.462	0	50	ABAA	
COc1nc(OC)nc(OC)n1	395577	DFUGJTBMQKRCPI-UHFFFAOYSA-N	171.156	-0.103	0	50	ABAA	
Cc1cc(N)nc(N)n1	1602807	HERHQNVDSHUKAK-UHFFFAOYSA-N	124.147	-0.051	0	50	ABAA	in-vitro
Cc1cc(N2CCNCC2)nc(N)n1	15418419	JVBXKKVXYCSITR-UHFFFAOYSA-N	193.254	-0.223	0	50	ABAA	in-vitro
NC[C@@H]1CNC(=O)C1	20418145	TXFBWVRKVAEOPA-SCSAIBSYSA-N	114.148	-0.919	0	50	ABAA	in-vitro
CN1CC2(CCNCC2)OCC1=O	91241707	AUOVFABBJRBKEQ-UHFFFAOYSA-N	184.239	-0.403	0	50	ABAA	in-vitro
NC[C@@H](O)CNC(=O)c1ccccn1	382490148	KGNXYTOEHRIZAM-SSDOTTSWSA-N	195.222	-0.869	0	50	ABAA	
CC1(C)Cc2nc(=N)[nH]cc2C(=O)N1	503866173	WBEGGBACVAOFAJ-UHFFFAOYSA-N	192.222	-0.046	0	50	ABAA	
O=C1NC(=O)[C@@]23CCCC[C@]12CNC3	1536221978	UASSYCJJPPEFTB-UWVGGRQHSA-N	194.234	-0.207	0	50	ABAA	
CC(=O)NCCc1nnc2n1CCC2	1775985809	YNEPBURJORMWMK-UHFFFAOYSA-N	194.238	-0.097	0	50	ABAA	
COC(=O)NCCNC(=O)OC	1668644	OCUKKHVJDGNKNX-UHFFFAOYSA-N	176.172	-0.302	0	50	ABAA	
N[C@@H]1CCC(=O)N[C@@H]1[C@@H]1CCCO1	225404120	VBMUGBRTZPTDDH-FJXKBIBVSA-N	184.239	-0.229	0	50	ABAA	in-vitro
COC(=O)C1(NCCN)CCC1	757122055	UATYVZRODMOTCF-UHFFFAOYSA-N	172.228	-0.370	0	50	ABAA	
CN1C(=O)CC(=O)NC1=O	1574468	DCGGMHIZEAHUJL-UHFFFAOYSA-N	142.114	-0.915	0	50	ABAA	
CCOC(=O)[C@H]1CNCCC1=O	2168686	RIOSMHYBRAQVHD-LURJTMIESA-N	171.196	-0.272	0	50	ABAA	in-vitro
O=S1(=O)C=C[C@@H](O)C1	3865977	UGEUCEAIWUTYIC-SCSAIBSYSA-N	134.156	-0.711	0	50	ABAA	in-vitro
NNc1cc[nH]c(=O)c1	34104262	ICQHVQJVRZINSO-UHFFFAOYSA-N	125.131	-0.340	0	50	ABAA	in-vitro
NC[C@@H](F)C[P@@H](=O)O	40829484	LJNUIEQATDYXJH-GSVOUGTGSA-N	141.082	-0.250	0	50	ABAA	investigational
NC[C@H]1[C@@H]2COC[C@H]12	104594819	AWZIRBSKQVRHQS-STNDOWJSSA-N	113.160	-0.163	0	50	ABAA	in-vitro
O=C1CC(=O)CC(CO)C1	111472266	SCTDHKQILWZJEX-UHFFFAOYSA-N	142.154	-0.083	0	50	ABAA	
O=C(NCCCO)NCCCO	114408416	HUEPEXWUAVEESY-UHFFFAOYSA-N	176.216	-0.950	0	50	ABAA	
CO[C@H]1COCC[C@H]1CN	118278595	HMZCMIDPBAMNKC-BQBZGAKWSA-N	145.202	-0.003	0	50	ABAA	
CC(=O)N1CCC2(CC1)CNCCO2	167402378	OLGXZIUPCRFNNO-UHFFFAOYSA-N	198.266	-0.013	0	50	ABAA	
CNC(=O)[C@H](C)NC(C)=O	2390930	VHCVPWSUVMHJLL-BYPYZUCNSA-N	144.174	-0.743	0	50	ABAA	in-vitro
Nc1cn[nH]c1N	12397092	LHGQFZQWSOXLEW-UHFFFAOYSA-N	98.109	-0.426	0	50	ABAA	in-vitro
Cc1nnc(CO)n1C	32628128	SUYSEWOAGPULMR-UHFFFAOYSA-N	127.147	-0.384	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CCNC[C@H]1O	138717174	SKQCHLWQNVCONZ-NKWVEPMBSA-N	173.212	-0.480	0	50	ABAA	
CN1C[C@H](CO)CCC1=O	211780854	RBAIZUMEBMLVSK-ZCFIWIBFSA-N	143.186	-0.153	0	50	ABAA	
C[C@]1(CCCO)C(=N)NNC1=O	390822108	FGWMMTPEGPXEDW-ZETCQYMHSA-N	171.200	-0.623	0	50	ABAA	
C[C@@H]1C(=O)N(N)C(=O)N1C	521399471	NFTKFOWKOSHIDP-GSVOUGTGSA-N	143.146	-0.857	0	50	ABAA	
O=C1CN(C(=O)C2CC2)CCN1	586809	XEVBFLZVEFLEBN-UHFFFAOYSA-N	168.196	-0.645	0	50	ABAA	
CN(N=O)[C@H]1CCS(=O)(=O)C1	4566301	PRZXZYVFNZCXQH-YFKPBYRVSA-N	178.213	-0.213	0	50	ABAA	in-vitro
O=c1[nH]ccc2c1cnc1ncnn12	13637258	NOTICOWTACQVJS-UHFFFAOYSA-N	187.162	-0.034	0	50	ABAA	
O=c1[nH]cnc(O)c1F	22002367	XGSFAIWGUAFXSG-UHFFFAOYSA-N	130.078	-0.385	0	50	ABAA	in-vitro
NCc1noc(C(=O)NC2CC2)n1	34924901	LSAYAJUEWXFYPR-UHFFFAOYSA-N	182.183	-0.580	0	50	ABAA	
CCOC(=O)[C@@H](C)S(C)(=O)=O	38973503	KVYLGLYBQFEJAK-RXMQYKEDSA-N	180.225	-0.017	0	50	ABAA	in-vitro
COCCN1C[C@H]2C[C@@H]1CN2	117747607	RUXKLXFWZJXXNX-HTQZYQBOSA-N	156.229	-0.321	0	50	ABAA	
Cn1nc([C@H]2CCCN2)nc1N	128313341	RNJFPLPJNNUIGM-RXMQYKEDSA-N	167.216	-0.178	0	50	ABAA	
C[C@H](O)[C@@H](CO)[C@@H](C)O	206330437	WPTUDAOQIXOMIQ-FMCRUOTFSA-N	134.175	-0.644	0	50	ABAA	
O=C1NCC[C@H]1C1(O)CCOCC1	253393813	CFDFXFORLGTQCQ-SSDOTTSWSA-N	185.223	-0.336	0	50	ABAA	
O=C1O[C@H]2CCNC[C@H]2O1	1535643790	NTOJWHDZDGQWAD-CRCLSJGQSA-N	143.142	-0.116	0	50	ABAA	
C[C@@H](O)CO	895318	DNIAPMSPPWPWGF-GSVOUGTGSA-N	76.095	-0.641	0	50	ABAA	endogenous,fda
Cn1c(=O)c2ccccc2n(O)c1=O	5423885	UXOCIDPLIQIEEC-UHFFFAOYSA-N	192.174	-0.063	0	50	ABAA	
O=C(O)c1c[nH]c2ccnn2c1=O	35243251	JKTDETWPCYQKLN-UHFFFAOYSA-N	179.135	-0.279	0	50	ABAA	
COC(=O)[C@H]1COC(C)(C)CN1	44138520	HIOMIOFBGFGDHW-ZCFIWIBFSA-N	173.212	-0.074	0	50	ABAA	in-vitro
CS(=O)(=O)N1CC[C@H]2O[C@@H]2CC1	101083749	FLFFGRLYKLOBNK-RNFRBKRXSA-N	191.252	-0.191	0	50	ABAA	
CC(C)OC[C@H](N)[C@]1(O)CCOC1	958528299	LXUZBAUMAUPFAB-IUCAKERBSA-N	189.255	-0.110	0	50	ABAA	
O=C1NC(=O)C2(CCOCC2)N1	3602087	ZJAGHKBPSTXBRB-UHFFFAOYSA-N	170.168	-0.625	0	50	ABAA	in-vitro
O[C@@H]1CC[C@H](O)O1	4797716	XCWZSWBOSVVZGV-ZXZARUISSA-N	104.105	-0.566	0	50	ABAA	
CC1=CC(=O)O[C@H]1O	5766774	XRNPHZPFAWLRNJ-RXMQYKEDSA-N	114.100	-0.192	0	50	ABAA	in-vitro
O=C(O)c1nc[nH]c1C(=O)O	15852947	ZEVWQFWTGHFIDH-UHFFFAOYSA-N	156.097	-0.194	0	50	ABAA	in-vitro
O=C1CC2(CCNCC2)CC(=O)N1	19438988	ASZZHBXPMOVHCU-UHFFFAOYSA-N	182.223	-0.207	0	50	ABAA	in-vitro
Cc1n[nH]c(C(=O)O)n1	22688521	QMTMACYGCXTDJL-UHFFFAOYSA-N	127.103	-0.189	0	50	ABAA	in-vitro
CN1CC(CCN)C1	82835598	YGSQGWLRGUDBKG-UHFFFAOYSA-N	114.192	-0.103	0	50	ABAA	in-vitro
COc1ccnc(CN)n1	83267579	NDBSWKMPQRFLQA-UHFFFAOYSA-N	139.158	-0.056	0	50	ABAA	in-vitro
CC(=O)c1cn(C2CNC2)nn1	226665948	XYHYZLZKOUTSEW-UHFFFAOYSA-N	166.184	-0.375	0	50	ABAA	
O=c1cc([C@@H]2CCNC2)[nH]c(=O)[nH]1	238641943	PWENXXBVISENCC-RXMQYKEDSA-N	181.195	-0.860	0	50	ABAA	
CN(CCO)[C@@H]1[C@H]2CC[C@H]1NC2	601012545	JPHXBXAIGPNZSX-DJLDLDEBSA-N	170.256	-0.339	0	50	ABAA	
O=C1N[C@@H]2CCCC[C@@H]2N2CNN[C@@H]12	605596848	OMRLPBIRGUWCRT-GJMOJQLCSA-N	196.254	-0.879	0	50	ABAA	
O=C(O)[C@@H]1CO[C@@H]2COC[C@H]21	1772715922	AFUXPHITRMPTGF-KVQBGUIXSA-N	158.153	-0.268	0	50	ABAA	
O[C@@H]1[C@H](O)CNC12CCCC2	1857782947	FKBFVECSMUDQCH-RNFRBKRXSA-N	157.213	-0.376	0	50	ABAA	
Cc1cc(C)n(CC(=O)O)c(=O)n1	189443	RRROEJCGBTXLGK-UHFFFAOYSA-N	182.179	-0.055	0	50	ABAA	in-vitro
CCCn1ccc(=O)[nH]c1=O	1696276	DVLXMSGVTVOEGA-UHFFFAOYSA-N	154.169	-0.053	0	50	ABAA	in-vitro
C[C@@H](Cn1cncn1)C(=O)O	4502560	OVRXBUIJPGFSBE-YFKPBYRVSA-N	155.157	-0.001	0	50	ABAA	in-vitro
CO[C@H]1C[C@@H](O)[C@H](CO)O1	4533475	NVGJZDFWPSOTHM-NGJCXOISSA-N	148.158	-0.899	0	50	ABAA	
NC1CN(C2COC2)C1	82411221	RTLWLFDGXCPUIN-UHFFFAOYSA-N	128.175	-0.972	0	50	ABAA	in-vitro
CN1CC[C@](O)([C@H](N)C2CC2)C1	958528366	NVKPRJQLOJYFSM-RKDXNWHRSA-N	170.256	-0.210	0	50	ABAA	
CC[C@H](N)[C@@]1(O)CCN(C)C1	958528854	WQDPNHDEMDJUSP-JGVFFNPUSA-N	158.245	-0.210	0	50	ABAA	
CN1CCNC(=O)[C@@]12CCCNC2	1857783702	SMNYVGZMFBFBLS-VIFPVBQESA-N	183.255	-0.830	0	50	ABAA	
O=C(N[C@H](O)C(=O)O)c1ccccc1	119971	GCWCVCCEIQXUQU-MRVPVSSYSA-N	195.174	-0.181	0	50	ABAA	endogenous,in-man
CC(=O)CS(C)(=O)=O	1667598	NWEYGXQKFVGUFR-UHFFFAOYSA-N	136.172	-0.380	0	50	ABAA	in-vitro
COC(=O)[C@H]1CNC(=O)C1	8698451	FJRTVLWHONLTLA-SCSAIBSYSA-N	143.142	-0.705	0	50	ABAA	in-vitro
O=C(O)Cn1nc(Cl)ccc1=O	8731849	NJHHVYWIVRTAAP-UHFFFAOYSA-N	188.570	-0.019	0	50	ABAA	in-vitro
O=c1[nH]c(=O)c2ncccc2[nH]1	13516895	BJLUORNGPCXNHM-UHFFFAOYSA-N	163.136	-0.389	0	50	ABAA	in-vitro
CN1CCCNCC1	19230146	FXHRAKUEZPSMLJ-UHFFFAOYSA-N	114.192	-0.089	0	50	ABAA	in-vitro
CCS(=O)(=O)CCNC	34344828	WJOGIHFXCMFNRM-UHFFFAOYSA-N	151.231	-0.360	0	50	ABAA	in-vitro
COC(=O)[C@]1(N)CCOC1	74941748	WFJFGIAGOSGWMT-LURJTMIESA-N	145.158	-0.723	0	50	ABAA	in-vitro
COC(=O)CCC[C@H](N)C(=O)O	2382562	PNVFTLDMLLRZOB-YFKPBYRVSA-N	175.184	-0.258	0	50	ABAA	
CS(=O)(=O)N1CCC[C@H]1C(=O)O	2626434	OGVCJOXRWBEJDW-YFKPBYRVSA-N	193.224	-0.505	0	50	ABAA	in-vitro
Cc1cc(C(=O)O)c(=O)[nH]n1	11729631	MHYFUPKDKSSFRZ-UHFFFAOYSA-N	154.125	-0.223	0	50	ABAA	in-vitro
O=C1N(Cc2ccccc2)CC1(O)O	43214766	GUBYUTDSXNIRHI-UHFFFAOYSA-N	193.202	-0.290	0	50	ABAA	
O=C(O)C1[C@H]2CS(=O)(=O)C[C@H]12	211858324	IUZPVUZQTFUBDQ-IMJSIDKUSA-N	176.193	-0.638	0	50	ABAA	
Cn1cc([C@@H]2OCC[C@@H]2N)nn1	306250797	SKRFVRUPUURBDA-CAHLUQPWSA-N	168.200	-0.396	0	50	ABAA	
O=C(O)[C@@H]1CCCN1	895360	ONIBWKKTOPOVIA-BYPYZUCNSA-N	115.132	-0.177	0	50	ABAA	endogenous,fda
NC(=O)CC[C@H](N)CC(=O)O	2386813	IDNSGZOFDGAHTI-BYPYZUCNSA-N	160.173	-0.946	0	50	ABAA	in-vitro
Cn1ccnc1[C@H](O)CN	4244012	AJOFBNLXIBLIPM-RXMQYKEDSA-N	141.174	-0.588	0	50	ABAA	
O=C(O)c1cc(=O)c(O)c[nH]1	6382813	GMYHFMYEZAGTBN-UHFFFAOYSA-N	155.109	-0.221	0	50	ABAA	
CO[C@@H](C)CN	12137832	UANWURKQKKYIGV-BYPYZUCNSA-N	89.138	-0.020	0	50	ABAA	in-vitro
CCOC(=O)C[C@@H]1NCCNC1=O	34781189	HNYRNJAZRKCHSC-LURJTMIESA-N	186.211	-0.972	0	50	ABAA	in-vitro
CS(=O)(=O)c1ncccn1	36533507	OIGXNHYFKZCTCH-UHFFFAOYSA-N	158.182	-0.120	0	50	ABAA	in-vitro
CS(=O)(=O)C1CCNCC1	40450035	XKWZLZLVNFUCBL-UHFFFAOYSA-N	163.242	-0.217	0	50	ABAA	in-vitro
C1CO[C@@H]2CNC[C@@H]2O1	82411178	HGEIYKJSFPCMLX-OLQVQODUSA-N	129.159	-0.626	0	50	ABAA	
NC(=O)c1ccc2nnnc-2[nH]1	114842217	NKDTZCYDEOQEAD-UHFFFAOYSA-N	163.140	-0.597	0	50	ABAA	
CC(C)(O)COCCN	115367189	OCIUCYULLWFAGH-UHFFFAOYSA-N	133.191	-0.267	0	50	ABAA	
O=C1CCCN2CCNC[C@H]2CN1	2325712070	CHRBVCYZMCCEBM-QMMMGPOBSA-N	183.255	-0.830	0	50	ABAA	
COC(=O)[C@@H](C)O	2034809	LPEKGGXMPWTOCB-GSVOUGTGSA-N	104.105	-0.460	0	50	ABAA	biogenic,in-vitro
CN1CCC(CN)(N(C)C)CC1	19488540	YLOZCKVJAIJJEJ-UHFFFAOYSA-N	171.288	-0.029	0	50	ABAA	
COc1nnc2n1CCNC2	24539714	LJVHHHFNCBLTHO-UHFFFAOYSA-N	154.173	-0.610	0	50	ABAA	in-vitro
CCOC(=O)C[C@@H]1CNCCO1	38540573	LFDXKKLEVCWEFN-SSDOTTSWSA-N	173.212	-0.072	0	50	ABAA	in-vitro
CC1=N[C@]2(CCCNC2)C(=O)N1	64032747	NORAYLSGRGBVOP-QMMMGPOBSA-N	167.212	-0.343	0	50	ABAA	in-vitro
OCCC[C@@H](O)CO	1677121	WEAYWASEBDOLRG-RXMQYKEDSA-N	120.148	-0.888	0	50	ABAA	in-vitro
CCC[C@@H]1NC(=O)NC1=O	2169631	BIFASJFFCIDWDC-BYPYZUCNSA-N	142.158	-0.006	0	50	ABAA	in-vitro
C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)NC(=O)[C@@H]12	5023290	YZJOSRRYPNJSTL-JEMLMZEFSA-N	179.175	-0.398	0	50	ABAA	
Cc1nc2ncnc(N)n2n1	20153788	ACHFKTLOIJKHGY-UHFFFAOYSA-N	150.145	-0.590	0	50	ABAA	in-vitro
C[C@@H](CCN)N1CCN(C)CC1	23094222	GHMGCKSGDXYVEE-VIFPVBQESA-N	171.288	-0.029	0	50	ABAA	in-vitro
OCC[C@H]1COCCO1	28714552	UIJPWDSKPZLJAN-LURJTMIESA-N	132.159	-0.216	0	50	ABAA	
C[C@]12CCCN1S(=O)(=O)CC2=O	584880089	NLTLGQFKDLISSI-SSDOTTSWSA-N	189.236	-0.247	0	50	ABAA	in-vitro
CCN1CCOC[C@@H]1CC(=O)NC	1875300872	UEZNWVGYEXICCV-QMMMGPOBSA-N	186.255	-0.157	0	50	ABAA	
N[C@H](CCC(=O)O)CC(=O)O	1724673	XABCFXXGZPWJQP-SCSAIBSYSA-N	161.157	-0.347	0	50	ABAA	in-vitro
CCOC(=O)CN1C(=O)CNC1=O	3394019	GNXORIGNFLSKCZ-UHFFFAOYSA-N	186.167	-0.899	0	50	ABAA	in-vitro
Cc1nnc(N[N+](=O)[O-])[nH]1	4952531	AKRHSQIJWHJWPC-UHFFFAOYSA-N	143.106	-0.283	0	50	ABAA	
N[C@@H]1CCOC1	6293197	MIPHRQMEIYLZFZ-SCSAIBSYSA-N	87.122	-0.266	0	50	ABAA	in-vitro
N=C(N)n1cncn1	6585615	CDIOIIJXUJXYPB-UHFFFAOYSA-N	111.108	-0.980	0	50	ABAA	in-vivo
O=C1C[C@@H](C(=O)O)CN1	19088167	GZVHQYZRBCSHAI-GSVOUGTGSA-N	129.115	-0.793	0	50	ABAA	in-vitro
COCc1nc(N)no1	49584899	OOUORMCQSPGAQB-UHFFFAOYSA-N	129.119	-0.202	0	50	ABAA	in-vitro
COC(=O)c1cnn2c1CNCC2	261159602	WMGYLLOUHGJALO-UHFFFAOYSA-N	181.195	-0.227	0	50	ABAA	
N[C@@]12COC[C@@H]1C2	409434614	YXAQPSXYYWRYCX-WHFBIAKZSA-N	99.133	-0.266	0	50	ABAA	
O=C(NCCO)c1ccc(O)cc1O	1590845	HHSJOVPBCHTADG-UHFFFAOYSA-N	197.190	-0.180	0	50	ABAA	
COCCNCCOC	1718828	IBZKBSXREAQDTO-UHFFFAOYSA-N	133.191	-0.131	0	50	ABAA	in-vitro
NNc1cc[nH]c(=O)n1	2573535	ZMYMWRORNQVELJ-UHFFFAOYSA-N	126.119	-0.945	0	50	ABAA	in-vitro
NCc1ncn[nH]1	6585088	LEPSDPCROOMBQG-UHFFFAOYSA-N	98.109	-0.737	0	50	ABAA	in-vitro
C1COC2(CN1)COC2	67176095	IOSOHRRBMBVUNY-UHFFFAOYSA-N	129.159	-0.625	0	50	ABAA	in-vitro
COC[C@@]1(CO)C(=O)C2CCN1CC2	68199948	BGBNULCRKBVAKL-JTQLQIEISA-N	199.250	-0.341	0	50	ABAA	investigational
COC(=O)CC1CNC1	72193739	UMGZZVORZXUVMQ-UHFFFAOYSA-N	129.159	-0.231	0	50	ABAA	in-vitro
C[C@@H]1CNC[C@@H](C(=O)O)O1	219184296	PTEJYZZFUJQPJK-UHNVWZDZSA-N	145.158	-0.552	0	50	ABAA	
N[C@H]1CNCC(F)(F)C1	225806900	RMVWISBUNRRXGM-SCSAIBSYSA-N	136.145	-0.058	0	50	ABAA	
C[C@H]1CNC(=O)[C@H](C(=O)O)C1	238468327	ZGOIULMLGDHBPV-RFZPGFLSSA-N	157.169	-0.157	0	50	ABAA	
Cc1cc(=O)n(N)c(=S)[nH]1	334003	QDBDPKWUCLBWQU-UHFFFAOYSA-N	157.198	-0.072	0	50	ABAA	
CC(C)(C)OC(=O)NC[C@H](O)CO	2379631	OWAMQHJPVUGZSB-LURJTMIESA-N	191.227	-0.136	0	50	ABAA	in-vitro
Cn1nnnc1SCCN	2643677	FSDREOUPUVVLSF-UHFFFAOYSA-N	159.218	-0.739	0	50	ABAA	in-vitro
Cc1n[nH]c(CN)n1	5611596	YADGRHBCQYSHSZ-UHFFFAOYSA-N	112.136	-0.428	0	50	ABAA	in-vitro
N[C@H](CSCCO)C(=O)O	6753336	MWFRVMDVLYIXJF-SCSAIBSYSA-N	165.214	-0.876	0	50	ABAA	
COCO[C@@H](C)CO	34638609	YNDXFEKPXUXDQS-YFKPBYRVSA-N	120.148	-0.012	0	50	ABAA	
CP(=O)(O)O	84544184	YACKEPLHDIMKIO-UHFFFAOYSA-N	96.022	-0.206	0	50	ABAA	in-vivo,metabolite
COC(=O)[C@H]1C[C@@H](N)C1	100077544	XWBSFYWZNUKOEY-URHBZAFASA-N	129.159	-0.103	0	50	ABAA	
COC(=O)[C@@H]1CN[C@@H](C)CN1	216321915	CPIPJZASUDROQG-WDSKDSINSA-N	158.201	-0.891	0	50	ABAA	
N[C@H]1[C@H]2COCC[C@H]21	250845293	MYEVPQZYCDHYFJ-NGJCXOISSA-N	113.160	-0.020	0	50	ABAA	
COC(=O)[C@@]1(N)C[C@@H](O)C12CCC2	1857779858	RRWUIKBXJDJOJQ-MUWHJKNJSA-N	185.223	-0.208	0	50	ABAA	
CCOC(=O)[C@H](C)O	391793	LZCLXQDLBQLTDK-BYPYZUCNSA-N	118.132	-0.070	0	50	ABAA	endogenous,in-man
COC(=O)[C@H](C)NC(C)=O	402099	FQGVVDYNRHNTCK-BYPYZUCNSA-N	145.158	-0.316	0	50	ABAA	in-vitro
O=C(O)CP(=O)(O)O	3869741	XUYJLQHKOGNDPB-UHFFFAOYSA-N	140.031	-0.751	0	50	ABAA	endogenous,in-man
O=c1[nH]cnc2cn[nH]c12	11592630	JFZSDNLQDTYVEE-UHFFFAOYSA-N	136.114	-0.354	0	50	ABAA	in-man
CN[C@@H](C)CO	19092954	PXWASTUQOKUFKY-BYPYZUCNSA-N	89.138	-0.413	0	50	ABAA	in-vitro
COCN[C@H](N)CCC(=O)O	19328349	PFOQSRZQXZJJOB-YFKPBYRVSA-N	162.189	-0.671	0	50	ABAA	
NC[C@H]1CNCCC12OCCO2	95644177	KUBWCLFVLBAPIE-ZETCQYMHSA-N	172.228	-0.702	0	50	ABAA	
O[C@@H]1CNCCC1(F)F	96034391	WCNZGFYSIIPMMR-SCSAIBSYSA-N	137.129	-0.024	0	50	ABAA	in-vitro
C[C@@H]1COC[C@H](CN)O1	206803336	VCXBZBVJDRCQRW-RITPCOANSA-N	131.175	-0.251	0	50	ABAA	
O=C1C[C@]2(CCOC2=O)CN1	601014814	RSZVRMHBJYCYKG-SSDOTTSWSA-N	155.153	-0.560	0	50	ABAA	
OCC1(CO)CCCCO1	394055	FZXBUTYKROASFB-UHFFFAOYSA-N	146.186	-0.090	0	50	ABAA	
C[C@H](O)CN	4658592	HXKKHQJGJAFBHI-VKHMYHEASA-N	75.111	-0.674	0	50	ABAA	endogenous,in-man
Cn1nc(C(=O)O)c2c1CCNC2	54957051	OBPGLHYECZFZNH-UHFFFAOYSA-N	181.195	-0.236	0	50	ABAA	
CS(=O)(=O)c1ncc2c(n1)CNC2	72206888	YEGXRKXNESQFNJ-UHFFFAOYSA-N	199.235	-0.517	0	50	ABAA	
C[C@@H]1OCC[C@@H]1NCCO	132936349	QXVIKVHWCDFMML-BQBZGAKWSA-N	145.202	-0.254	0	50	ABAA	in-vitro
O=C(O)C(F)(F)[C@]1(O)CCNC1	257930779	SVZDDBSVYYYHRH-YFKPBYRVSA-N	181.138	-0.569	0	50	ABAA	
NC[C@H]1CN2CC3CC2(CO1)C3	521399459	QDXAVRONVWFXQW-MGURRDGZSA-N	168.240	-0.192	0	50	ABAA	
Nc1nc(N)nc(Cl)n1	896288	FVFVNNKYKYZTJU-UHFFFAOYSA-N	145.553	-0.311	0	50	ABAA	in-vitro
COC(=O)C(=O)O	1706619	CPKISUMKCULUNR-UHFFFAOYSA-N	104.061	-0.756	0	50	ABAA	in-vitro
CNC1CCNCC1	2555313	FHTGZDVYPCEHFQ-UHFFFAOYSA-N	114.192	-0.042	0	50	ABAA	in-vitro
O=S(=O)(n1ccnc1)n1ccnc1	2565975	ZLKNPIVTWNMMMH-UHFFFAOYSA-N	198.207	-0.279	0	50	ABAA	in-vitro
Nc1cc(O)[nH]n1	3591800	QZBGOTVBHYKUDS-UHFFFAOYSA-N	99.093	-0.303	0	50	ABAA	in-vitro
Nc1ncc(S(=O)(=O)O)s1	3877935	KZGZZBIRYZCFHV-UHFFFAOYSA-N	180.210	-0.028	0	50	ABAA	
NC(=O)N1CCC[C@@H](C(=O)O)C1	4218551	CRCXZDRNTOBHLY-RXMQYKEDSA-N	172.184	-0.138	0	50	ABAA	in-vitro
Cc1nnnn1CC(=O)O	4529737	QMGRTPHVXPNNBK-UHFFFAOYSA-N	142.118	-0.934	0	50	ABAA	in-vitro
CC[C@@H](C)NC(=O)C(=O)O	19092237	VARKFMHUVKZOHE-SCSAIBSYSA-N	145.158	-0.014	0	50	ABAA	in-vitro
O=C(O)CN1CCCS1(=O)=O	19421671	NLZVKANCYYRWBB-UHFFFAOYSA-N	179.197	-0.894	0	50	ABAA	in-vitro
CN1CC(O)C1	34161146	IJVQAJHYYRVZNE-UHFFFAOYSA-N	87.122	-0.707	0	50	ABAA	in-vitro
N#CN1CCC[C@H]1CO	123523126	OEYMFGBBOWMMGI-LURJTMIESA-N	126.159	-0.076	0	50	ABAA	
COC(=O)C[C@@H]1CNC[C@H]1N	259616081	FYQSZFYJLNCNGQ-PHDIDXHHSA-N	158.201	-0.904	0	50	ABAA	
CC(C)(C)[C@H](N)C1(O)CNC1	958528466	SYJKKUGPVILWBB-LURJTMIESA-N	158.245	-0.306	0	50	ABAA	
O=c1cc(CO)oc(CO)c1O	129368	YZUXYQQFVNGYCA-UHFFFAOYSA-N	172.136	-0.670	0	50	ABAA	
Cc1nc2[nH]cc(C(=O)O)c(=O)n2n1	4713499	GRFFCRIIYZSEAF-UHFFFAOYSA-N	194.150	-0.576	0	50	ABAA	in-vitro
NC[C@@H](O)CN1CCCC1	19685110	DEORKGOOAYZFNO-SSDOTTSWSA-N	144.218	-0.598	0	50	ABAA	in-vitro
CC(=O)N1CCN(C)CC1	20174575	YSDBJKNOEWSFGA-UHFFFAOYSA-N	142.202	-0.220	0	50	ABAA	in-vitro
OCCN1CCC2(CC1)OCCO2	25720714	PXTUQQILCNMBLU-UHFFFAOYSA-N	187.239	-0.182	0	50	ABAA	
NC[C@@H](O)C(F)(F)F	36378398	RISHBQWFBUTROQ-UWTATZPHSA-N	129.081	-0.132	0	50	ABAA	biogenic,in-vitro
O=S1(=O)CC2(CCN2)C1	72194328	MOHSPTRYPOIDCV-UHFFFAOYSA-N	147.199	-0.853	0	50	ABAA	
CN1C[C@H]2CCNC[C@@H]21	84237995	UPTIQMLLFYHQPD-RQJHMYQMSA-N	126.203	-0.090	0	50	ABAA	
C1NCC2CNCC12	88240325	QFCMBRXRVQRSSF-UHFFFAOYSA-N	112.176	-0.575	0	50	ABAA	in-vitro
COC(=O)C1=C(N)CCOC1	220688430	DHIOVWIAHCYKDG-UHFFFAOYSA-N	157.169	-0.208	0	50	ABAA	
C[C@H](O)[C@H]1CN2CCC[C@H]2CN1	306305808	KLFQSTATLFRDOG-XHNCKOQMSA-N	170.256	-0.197	0	50	ABAA	
COC(=O)[C@@]1(N)C[C@@H](O)C1(C)C	1857780168	PLUCDXSHEYUNGE-XRGYYRRGSA-N	173.212	-0.352	0	50	ABAA	
NC(=O)N1CCC[C@H]1C(=O)O	403625	RTNFBJXLYMERBB-BYPYZUCNSA-N	158.157	-0.386	0	50	ABAA	endogenous,in-vitro
CCNC(=O)CC(=O)NCC	2565627	YMTUEKLZYBEJSW-UHFFFAOYSA-N	158.201	-0.351	0	50	ABAA	
OCCCN1CCOCC1	19785895	VZKSLWJLGAGPIU-UHFFFAOYSA-N	145.202	-0.299	0	50	ABAA	in-vitro
N=C(N)c1ncc[nH]1	75847780	QWASYWCALRURNQ-UHFFFAOYSA-N	110.120	-0.306	0	50	ABAA	
C[C@]1(O)CNOC1	141303657	TWPGPTBIVFHGOA-BYPYZUCNSA-N	103.121	-0.728	0	50	ABAA	
C[C@@H](N)C(=O)NCCF	149646845	ZSGXAUORGBEYFK-SCSAIBSYSA-N	134.154	-0.581	0	50	ABAA	in-vitro
ONC1=NCCOC1	213458477	INJCRGOGWBHGDT-UHFFFAOYSA-N	116.120	-0.606	0	50	ABAA	
C[C@@H](O)CN(C)[C@H](C)CO	235251399	BSMNFSOFRLILHX-RNFRBKRXSA-N	147.218	-0.320	0	50	ABAA	
Cc1noc(CN2CCNC(=O)C2)n1	241173041	KFMMXOXEUZIBDS-UHFFFAOYSA-N	196.210	-0.690	0	50	ABAA	
COC[C@H](N)[C@@]1(O)CCN(C)C1	958528755	UGICUGVBZJCXPC-JGVFFNPUSA-N	174.244	-0.973	0	50	ABAA	
C[C@@]1(CN)CN(C2CC2)C1=O	1535646106	WERPWDPNKREKHO-MRVPVSSYSA-N	154.213	-0.044	0	50	ABAA	
NC(=O)NC1CCNCC1	15443883	KCDIWATZOVCVKI-UHFFFAOYSA-N	143.190	-0.593	0	50	ABAA	in-vitro
C1CN(CN2CCOCC2)CCO1	19324145	MIFZZKZNMWTHJK-UHFFFAOYSA-N	186.255	-0.392	0	50	ABAA	in-vitro
CCS(=O)(=O)c1nnnn1C	20190360	YVTCNDZZOZJPRU-UHFFFAOYSA-N	176.201	-0.996	0	50	ABAA	
O=[N+]([O-])OCCCCO	34075417	FBOGSWRRYABFKU-UHFFFAOYSA-N	135.119	-0.033	0	50	ABAA	
Nc1nn2cccc2c(=O)[nH]1	34075524	GOZHMTPUHBNEJV-UHFFFAOYSA-N	150.141	-0.395	0	50	ABAA	in-vitro
COC(=O)NC(=O)/C=C/C(=O)O	97756654	UTLOBTILWKXKJX-NSCUHMNNSA-N	173.124	-0.490	0	50	ABAA	
Nc1cnn([C@@H]2CCC(=O)NC2)c1	116520311	PXLUSILRNMCAHZ-SSDOTTSWSA-N	180.211	-0.084	0	50	ABAA	
Cn1cnc(C[C@H](O)C(=O)O)c1	521399836	YOKZDFGULJQDFX-LURJTMIESA-N	170.168	-0.592	0	50	ABAA	
C[C@H](O)CNC[C@@H](C)O	157558	LVTYICIALWPMFW-OLQVQODUSA-N	133.191	-0.662	0	50	ABAA	in-man
CCOC(=N)N	14983445	HEFJCHKCDAWHDQ-UHFFFAOYSA-N	88.110	-0.084	0	50	ABAA	in-vitro
O=C1C=C[C@H](C2CC2)NN1	18852552	YZZDKGUJGZXFPD-ZCFIWIBFSA-N	138.170	-0.044	0	50	ABAA	
C[C@@H](N)c1nnn[nH]1	19090383	NDMDHZMRQFSFOZ-UWTATZPHSA-N	113.124	-0.781	0	50	ABAA	in-vitro
CN1C[C@H](N)C[C@H]1CO	54956939	FHDKMBDQMNUHAC-RITPCOANSA-N	130.191	-0.990	0	50	ABAA	in-vitro
CC(=O)n1cnc2c(=O)nc[nH]c21	207166703	CMHKDVSDWIISHC-UHFFFAOYSA-N	178.151	-0.220	0	50	ABAA	
CN(C)C(=O)[C@H]1CCCN1	2575112	MLLMAIJXIZOSFS-ZCFIWIBFSA-N	142.202	-0.173	0	50	ABAA	in-vitro
NCC(=O)CCC(=O)O	3782550	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	131.131	-0.621	0	50	ABAA	endogenous,fda
C[S@@](=O)CC[C@H](N)C(=O)O	3861729	QEFRNWWLZKMPFJ-MFXDVPHUSA-N	165.214	-0.833	0	50	ABAA	endogenous,in-man
CC[C@@H](N)C(=O)N[C@H](C)C(=O)O	4760521	CXIYNQMIFYYQJC-RFZPGFLSSA-N	174.200	-0.687	0	50	ABAA	
c1nn[nH]n1	8251268	KJUGUADJHNHALS-UHFFFAOYSA-N	70.055	-0.800	0	50	ABAA	in-vitro
CN1CCN(CCCO)CC1	19366575	JKRSQNBRNIYETC-UHFFFAOYSA-N	158.245	-0.384	0	50	ABAA	in-vitro
C1COC2(CNC2)O1	138373124	FZBVNPRKYAHVCA-UHFFFAOYSA-N	115.132	-0.667	0	50	ABAA	
Nc1nc(=O)c2cc(CO)ccc2[nH]1	149274260	CUBSZXGUJBRPRO-UHFFFAOYSA-N	191.190	-0.002	0	50	ABAA	
CC1(N2CCNCC2)COC1	216372029	MYRORAVWRLIYRS-UHFFFAOYSA-N	156.229	-0.320	0	50	ABAA	
O=S1(=O)NCCC12CC2	950756123	QVFDGKZVQNOJAF-UHFFFAOYSA-N	147.199	-0.158	0	50	ABAA	
COC(=O)N=S1(=O)CCNCC1	1875346349	AOSBFRSGYJEORP-UHFFFAOYSA-N	192.240	-0.176	0	50	ABAA	
CN1CCC2(CNC2)C1	34468368	ZDUBHABFLXJXFM-UHFFFAOYSA-N	126.203	-0.089	0	50	ABAA	
CN1CCOC[C@@H]1CN	38759314	SDKGAFHSAMMJKY-LURJTMIESA-N	130.191	-0.724	0	50	ABAA	in-vitro
O=C(C1CNC1)N1CCCC1	83428618	TZRHCQBOULTJMP-UHFFFAOYSA-N	154.213	-0.172	0	50	ABAA	
CCOC(=O)[C@@H]1COCC[C@@H]1N	214823568	WMJOASBTWYDSDT-RQJHMYQMSA-N	173.212	-0.087	0	50	ABAA	
CN1[C@@H](C(=O)O)CCS1(=O)=O	238328718	JHFCWIOKPTUYTK-SCSAIBSYSA-N	179.197	-0.895	0	50	ABAA	
COC(=O)[C@@H]1NCCc2cn[nH]c21	259775661	GWTVIBAXHSCWNM-SSDOTTSWSA-N	181.195	-0.231	0	50	ABAA	
CC[C@@H]1NC(C)(C)C(=O)NC1=O	306257116	QBAVSHRRUDMKHN-YFKPBYRVSA-N	170.212	-0.210	0	50	ABAA	
NC(=O)C1(N)CC(C(F)F)C1	1536220035	ANOSZVVZIZWWFJ-UHFFFAOYSA-N	164.155	-0.156	0	50	ABAA	
O=C(O)[C@@H]1CS(=O)(=O)CC12CC2	1857780870	WVBXOSRUDBSHMK-YFKPBYRVSA-N	190.220	-0.104	0	50	ABAA	
O=C(O)c1[nH]c(=O)[nH]c(=O)c1Cl	1663997	AJYLJEAORVKEHN-UHFFFAOYSA-N	190.542	-0.585	0	50	ABAA	in-vitro
N=C(N)SCCN	1848256	NWPCXGGYSQHQGM-UHFFFAOYSA-N	119.193	-0.428	0	50	ABAA	in-vitro
O=C(O)C1(O)CCNCC1	5282918	FKKPSFIMIQSISK-UHFFFAOYSA-N	145.158	-0.815	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CCN1	12650103	CHNOQXRIMCFHKZ-BYPYZUCNSA-N	115.132	-0.479	0	50	ABAA	in-vitro
CC(=O)N1CCC(O)CC1	19780623	KZPIFQYDCVCSDS-UHFFFAOYSA-N	143.186	-0.010	0	50	ABAA	in-vitro
CC[C@@H](CN)N1CCN(C)CC1	23094244	IOUVVJBTUSNJTA-VIFPVBQESA-N	171.288	-0.029	0	50	ABAA	in-vitro
CC(=O)NC[C@H](C)CN	44069288	KPYAYJPVNXTYPE-RXMQYKEDSA-N	130.191	-0.283	0	50	ABAA	in-vitro
NCCCCN1C(=O)C=CC1=O	95630318	PBDFRUDGHBFXII-UHFFFAOYSA-N	168.196	-0.350	0	50	ABAA	
NC[C@@H]1OCC[C@@H]1C(=O)O	299805290	HKNORPNDZRTTBF-WHFBIAKZSA-N	145.158	-0.565	0	50	ABAA	
CN1C(C)(C)[C@@H](O)CS1(=O)=O	1931281240	VCWZHFGSASGUCP-YFKPBYRVSA-N	179.241	-0.599	0	50	ABAA	
OC[C@@H](O)CN1CCCC1	405111	MFPZRSWYUKWRIQ-ZETCQYMHSA-N	145.202	-0.565	0	50	ABAA	in-vitro
COC[C@H](N)C(=O)O	2043994	KNTFCRCCPLEUQZ-VKHMYHEASA-N	119.120	-0.955	0	50	ABAA	in-vitro,metabolite
N[C@@H](C(=O)O)C(F)(F)F	2047325	HMJQKIDUCWWIBW-SFOWXEAESA-N	143.064	-0.039	0	50	ABAA	in-vivo
OC[C@@H]1CC[C@H](CO)O1	17301396	YCZZQSFWHFBKMU-OLQVQODUSA-N	132.159	-0.481	0	50	ABAA	in-vitro
C1CN(CCN2CCOCC2)CCN1	19735696	SAJZEJMFAWZNCQ-UHFFFAOYSA-N	199.298	-0.776	0	50	ABAA	in-vitro
CN[C@H]1CS(=O)(=O)C1(C)C	1535541748	YEEZGEUIIRHBOQ-YFKPBYRVSA-N	163.242	-0.219	0	50	ABAA	
C[C@@]1(CN)COC(=O)C1	1857787210	QGLOBPRXILDVBX-ZCFIWIBFSA-N	129.159	-0.102	0	50	ABAA	
C[C@H](CO)CCO	394780	MWCBGWLCXSUTHK-YFKPBYRVSA-N	104.149	-0.003	0	50	ABAA	in-vitro
C[C@@H](CO)C(=O)O	895526	DBXBTMSZEOQQDU-VKHMYHEASA-N	104.105	-0.301	0	50	ABAA	endogenous,in-man
O=C1OC[C@@H]2CNCCN12	16697980	SWKVQJQPSGTEBD-YFKPBYRVSA-N	142.158	-0.590	0	50	ABAA	in-vitro
CCc1nnc2ccc(NN)nn12	35686402	UPTAJGRBXXLBRH-UHFFFAOYSA-N	178.199	-0.028	0	50	ABAA	
C[C@H]1CC(=O)O[C@@H]1O	39319463	RNTLRVJXDJIIDY-UCORVYFPSA-N	116.116	-0.112	0	50	ABAA	
CN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	100811430	QSASUQOUORMUIV-JWXFUTCRSA-N	181.191	-0.221	0	50	ABAA	
C[C@@H](N)C1(O)CCOCC1	115305715	KWYBBQAUSTWSKF-ZCFIWIBFSA-N	145.202	-0.125	0	50	ABAA	
CC1(C)CNCC[C@]12NC(=O)NC2=O	300860309	PCOHJPXAIKNOPY-SECBINFHSA-N	197.238	-0.416	0	50	ABAA	
COC(=O)[C@@H]1CO[C@@H]2CNC[C@@H]21	1772717277	OJBLWYXFMVGDCX-FSDSQADBSA-N	171.196	-0.606	0	50	ABAA	
CN1CCN(C(=O)/C=C/C(=O)O)CC1	240472	XRJMKVGLGTYEFE-NSCUHMNNSA-N	198.222	-0.599	0	50	ABAA	
CN1CCO[C@@H](CN)C1	1296006	SOBFKNVNVLNAJQ-LURJTMIESA-N	130.191	-0.724	0	50	ABAA	in-vitro
O=C(O)[C@H]1CO1	1726126	OTGHWLKHGCENJV-UWTATZPHSA-N	88.062	-0.530	0	50	ABAA	in-vitro
CC(=O)O[C@H](C)[C@H](N)C(=O)O	2556509	GOVSRIMJZNIFHS-WUJLRWPWSA-N	161.157	-0.650	0	50	ABAA	in-vitro
CO[C@H]1CCN[C@@H](C(=O)O)C1	14506100	ABGLVXROVAEWNL-NTSWFWBYSA-N	159.185	-0.162	0	50	ABAA	in-vitro
NNCCCN1CCOCC1	19172739	RPKHDUBCKJZLAA-UHFFFAOYSA-N	159.233	-0.828	0	50	ABAA	in-vitro
COC(=O)[C@@]12C[C@@H]1COC2=O	71773958	GLYZNWSIEZCYDE-CLZZGJSISA-N	156.137	-0.278	0	50	ABAA	
CC(=O)[C@@H]1C(=O)N(C(C)=O)N=C1C	100125205	MYUDXBXLUNRVRM-SSDOTTSWSA-N	182.179	-0.044	0	50	ABAA	in-vitro
C=CC(=O)NCCN1CCCC1=O	142050954	SSJHUTGLJFBFEW-UHFFFAOYSA-N	182.223	-0.089	0	50	ABAA	
COC(=O)C(C(=O)OC)[C@@H](C)N	238369458	QVWKIWGTLFXWIA-SCSAIBSYSA-N	175.184	-0.704	0	50	ABAA	
Cc1cc(C)n(N)c(=O)c1C(N)=O	38494	QPDHTGKDQLWVAJ-UHFFFAOYSA-N	181.195	-0.722	0	50	ABAA	
OC[C@@H]1CCO1	2512366	PQZJTHGEFIQMCO-BYPYZUCNSA-N	88.106	-0.232	0	50	ABAA	in-vitro
S=C1NCCN1	2577065	PDQAZBWRQCGBEV-UHFFFAOYSA-N	102.162	-0.536	0	50	ABAA	in-vitro
CN1C[C@H](O)C[C@H]1CO	39077911	IXFHJDFJPFHQLP-NTSWFWBYSA-N	131.175	-0.956	0	50	ABAA	
C[C@@H]1CC(=O)NCCN1	39120604	BJPCEVKBOAXMAH-RXMQYKEDSA-N	128.175	-0.516	0	50	ABAA	in-vitro
CNC(=O)CCOC	69606183	SIXSDXBPHBHLPS-UHFFFAOYSA-N	117.148	-0.231	0	50	ABAA	
C=CC(=O)NC(C)(CO)CO	132212075	YZMLNCLAHHYCMY-UHFFFAOYSA-N	159.185	-0.968	0	50	ABAA	
C=CC(=O)N1CCO[C@@H](C(=O)NC)C1	1875365343	ZBBOMPFOYJVRCM-SSDOTTSWSA-N	198.222	-0.854	0	50	ABAA	
O=C(O)[C@H]1CSCN1	967474	DZLNHFMRPBPULJ-GSVOUGTGSA-N	133.172	-0.267	0	50	ABAA	biogenic,world
Cn1cnc(C(=O)O)c1C(=O)O	4339237	YARDQACXPOQDMO-UHFFFAOYSA-N	170.124	-0.184	0	50	ABAA	in-vitro
CCN(CC)CCNN	19167078	ANNHHDONMUBVSB-UHFFFAOYSA-N	131.223	-0.209	0	50	ABAA	
CCNS(=O)(=O)CC(=O)O	20244754	ZUTJQXSCGYUTPC-UHFFFAOYSA-N	167.186	-0.990	0	50	ABAA	in-vitro
C1C[C@@H](N2CCOCC2)CN1	22467276	OPJDRNMJJNFSNZ-MRVPVSSYSA-N	156.229	-0.320	0	50	ABAA	in-vitro
O=S1(=O)C[C@@H]2CCNC[C@@H]2C1	585138739	PFSODZZTWFLUMF-NKWVEPMBSA-N	175.253	-0.360	0	50	ABAA	
CC(C)C[C@@H](N)C1(O)CNC1	958528282	PRQPIULMUGHGCV-SSDOTTSWSA-N	158.245	-0.306	0	50	ABAA	
CC1(C)C[C@H](S(N)(=O)=O)CN1	1857781029	FRQXONOLQRJINS-YFKPBYRVSA-N	178.257	-0.585	0	50	ABAA	
NC(=O)c1cccc(C(N)=O)n1	403140	UUVCRNTVNKTNRK-UHFFFAOYSA-N	165.152	-0.721	0	50	ABAA	in-vitro
COC(=O)CCC(=O)CN	1909090	YUUAYBAIHCDHHD-UHFFFAOYSA-N	145.158	-0.533	0	50	ABAA	world
O=c1cncc[nH]1	14684052	HUTNOYOBQPAKIA-UHFFFAOYSA-N	96.089	-0.230	0	50	ABAA	
CNCC(=O)NC[C@H]1CCCO1	19429018	NKKSEPVYXJGIGP-SSDOTTSWSA-N	172.228	-0.499	0	50	ABAA	
CNC(=S)N1CCC(N)CC1	20220254	ZNKGZKSSPOXVCP-UHFFFAOYSA-N	173.285	-0.086	0	50	ABAA	
Cn1cnc(CN)n1	34617704	SVCVEWHURPUENH-UHFFFAOYSA-N	112.136	-0.726	0	50	ABAA	in-vitro
Cn1cc(S(N)(=O)=O)cn1	36379610	WEBBAOGRCDKLTH-UHFFFAOYSA-N	161.186	-0.933	0	50	ABAA	in-vitro
COC(=O)CC(=O)OCC(C)=O	43214820	UBIVPXZLQORKTA-UHFFFAOYSA-N	174.152	-0.318	0	50	ABAA	
C1CC2(CCN1)CNCCO2	85224250	HTLFWTUJSWZOJW-UHFFFAOYSA-N	156.229	-0.272	0	50	ABAA	in-vitro
O=C(O)[C@@H]1COCC12OCCO2	88240287	AGMROOFWCSZNJU-YFKPBYRVSA-N	174.152	-0.540	0	50	ABAA	
O=S1(=O)CCC2(CC1)CNC2	95743000	JDSIKUYJPSNJFG-UHFFFAOYSA-N	175.253	-0.215	0	50	ABAA	
OCC1[C@@H]2OCCO[C@@H]12	238703252	OYLYYNPFBRCVFB-WDSKDSINSA-N	130.143	-0.608	0	50	ABAA	
O=C1NC[C@@]12CCCOC2	675050300	OWUAAJPDYLEQLJ-SSDOTTSWSA-N	141.170	-0.087	0	50	ABAA	
CC(=O)N1CC(=O)NC1=S	51183	DDWXNUFFAFBJDG-UHFFFAOYSA-N	158.182	-0.750	0	50	ABAA	
CN1CC[C@@H](O)C1	404446	FLVFPAIGVBQGET-RXMQYKEDSA-N	101.149	-0.317	0	50	ABAA	in-vitro
CC(=O)N(C)[C@H]1CCNC1	12954933	KOEKUQRWTOSZOR-ZETCQYMHSA-N	142.202	-0.173	0	50	ABAA	in-vitro
COC(=O)c1cnc(C(=O)O)cn1	59970738	NHTJPSWLHXHXSA-UHFFFAOYSA-N	182.135	-0.039	0	50	ABAA	
COC(=O)[C@@]1(C)C[C@H](OC)CN1	536949366	HFQNIMCOHKYHAC-POYBYMJQSA-N	173.212	-0.074	0	50	ABAA	
Nc1nccnc1C(=O)O	967253	ZAGZIOYVEIDDJA-UHFFFAOYSA-N	139.114	-0.243	0	50	ABAA	biogenic,in-vitro
C[C@H]1NC(=O)NC1=O	1845971	VMAQYKGITHDWKL-UWTATZPHSA-N	114.104	-0.786	0	50	ABAA	in-vitro
C/C(=C/C(=O)NN(C)C)C(=O)O	3106116	SWZAMAPCHOPBGB-PLNGDYQASA-N	172.184	-0.390	0	50	ABAA	
NC(=O)[C@@H](N)Cc1ccc(O)cc1	4899513	PQFMNVGMJJMLAE-QMMMGPOBSA-N	180.207	-0.253	0	50	ABAA	endogenous,in-man
O=Cc1ccc(O)nn1	30677909	NRSDBRGRLFTCSW-UHFFFAOYSA-N	124.099	-0.005	0	50	ABAA	
COCNC(N)=O	34327930	HJYNGRZUBXMFGB-UHFFFAOYSA-N	104.109	-0.741	0	50	ABAA	
CN[C@H](C(=O)O)C(C)(C)O	71774073	OMDFZKXSWRGNGX-SCSAIBSYSA-N	147.174	-0.570	0	50	ABAA	in-vitro
O[C@H]1C[C@@H]2CNC[C@H]2C[C@H]1O	211108234	DRMYYXZTYHVCSQ-XUTVFYLZSA-N	157.213	-0.662	0	50	ABAA	
NNc1ncc2c(n1)CCOC2	238589118	DJJPMYQZOZZSCC-UHFFFAOYSA-N	166.184	-0.165	0	50	ABAA	
C=CC(=O)N1CC[C@@H](C(=O)NC)C1	307500948	MWOUAPCAYPNIOZ-SSDOTTSWSA-N	182.223	-0.233	0	50	ABAA	
COC1(c2cnnn2C)CNC1	585139446	YYACNJAQUFHHSS-UHFFFAOYSA-N	168.200	-0.740	0	50	ABAA	
OC1(c2cc[nH]n2)CCNCC1	950756180	VOQHIEDNNJKFMY-UHFFFAOYSA-N	167.212	-0.019	0	50	ABAA	
CCC[C@H](N)C1(O)CNC1	958527973	KBJKWQIRFGJHJU-LURJTMIESA-N	144.218	-0.552	0	50	ABAA	
CCOC(=O)c1nonc1N	1052721	JBXJNHVAOUVZML-UHFFFAOYSA-N	157.129	-0.172	0	50	ABAA	in-vitro
CN(N)c1cnccn1	4038296	ZINDLWVBIZZAOY-UHFFFAOYSA-N	124.147	-0.214	0	50	ABAA	
CNCC(=O)NC(C)C	4206305	QYNMIIFWHFZEOX-UHFFFAOYSA-N	130.191	-0.270	0	50	ABAA	in-vitro
Nc1nc(O)c2[nH]c(=O)cnc2n1	12660678	VURKRJGMSKJIQX-UHFFFAOYSA-N	179.139	-0.999	0	50	ABAA	biogenic,in-vitro
COC(=O)[C@@H]1CN(C)CC[C@H]1O	33645206	NNCYQJJMEIPJOH-RNFRBKRXSA-N	173.212	-0.528	0	50	ABAA	
CN1CCN(C)[C@@H](CCO)C1	115428964	FTAKTLKJGDISLE-QMMMGPOBSA-N	158.245	-0.385	0	50	ABAA	
O[C@H]1[C@@H]2[C@H]3[C@H]4[C@H]1[C@H]1[C@H]2[C@@H]3[C@H]1[C@H]4O	247777246	XPRBZRUGYHJOGG-GXDJAIGTSA-N	164.204	-0.294	0	50	ABAA	
C[C@@H](O)C(=O)N(C)C	330226	YEBLAXBYYVCOLT-SCSAIBSYSA-N	117.148	-0.545	0	50	ABAA	in-vitro
O=c1[nH]c2c(c(=O)[nH]1)CCC2	1628124	UPLURGSDLNKCSU-UHFFFAOYSA-N	152.153	-0.448	0	50	ABAA	in-vitro
O=S1(=O)CC[C@@H]2CNC[C@@H]21	12506003	XUHXWYFUDSFSMH-RITPCOANSA-N	161.226	-0.607	0	50	ABAA	
O=C(O)c1ccnnc1O	20357821	AZNSKHLQNCKBHC-UHFFFAOYSA-N	140.098	-0.120	0	50	ABAA	
CC(=O)O[C@@H]1COC[C@H]1N(C)C	39089777	FOCVIVNLXMHGRQ-HTQZYQBOSA-N	173.212	-0.122	0	50	ABAA	
COC(=O)C(C)(C)N1C[C@@H]1C(N)=O	54954682	KDUDNOIYTNFAET-UYBGKAFVSA-N	186.211	-0.893	0	50	ABAA	
N[C@H]1CCCC(=O)NC1	83267408	BLMHNICOGJORAM-YFKPBYRVSA-N	128.175	-0.386	0	50	ABAA	in-vitro
CNCC1COC1	95743102	CIDOSSZBMLLCNI-UHFFFAOYSA-N	101.149	-0.148	0	50	ABAA	in-vitro
N[C@@]1(CCC(=O)O)CCOC1	167903754	LYOJDIPOTDVQBH-ZETCQYMHSA-N	159.185	-0.031	0	50	ABAA	
COC(=O)c1cnc(N)c(OC)n1	223327710	SWECNXODIRUZGQ-UHFFFAOYSA-N	183.167	-0.146	0	50	ABAA	
CC1(C)C[C@@H](O)CNC1=O	258418578	BTOSJYCPCDJBFH-RXMQYKEDSA-N	143.186	-0.107	0	50	ABAA	
CNCc1nc(O)c2cnn(C)c2n1	307616386	SCJLOUUFNPOCAP-UHFFFAOYSA-N	193.210	-0.212	0	50	ABAA	
O[C@H]1CCCNC1	388441	BIWOSRSKDCZIFM-YFKPBYRVSA-N	101.149	-0.269	0	50	ABAA	in-vitro
O=C(O)CCCN1C(=O)C=CC1=O	2168682	NCPQROHLJFARLL-UHFFFAOYSA-N	183.163	-0.224	0	50	ABAA	in-vitro
Cn1cnnc1CCC(=O)O	19092349	BBTCDVHATAGJDI-UHFFFAOYSA-N	155.157	-0.168	0	50	ABAA	in-vitro
COC[C@H](C)N1CCNCC1	22942227	NNFUHFBTNNTORE-QMMMGPOBSA-N	158.245	-0.074	0	50	ABAA	in-vitro
Cn1cnnc1C1CNC1	23908324	SHVPNNANYWBJCL-UHFFFAOYSA-N	138.174	-0.498	0	50	ABAA	
c1cn(C[C@H]2CNCCO2)nn1	166177550	OQVKNUFHZYWIPE-SSDOTTSWSA-N	168.200	-0.734	0	50	ABAA	
CN1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	169490854	UFLZCUBVWZZTQZ-JWXFUTCRSA-N	179.175	-0.445	0	50	ABAA	
COCCCN	1555605	FAXDZWQIWUSWJH-UHFFFAOYSA-N	89.138	-0.018	0	50	ABAA	
CSCC[C@@H](NC(N)=O)C(=O)O	2087309	DEWDMTSMCKXBNP-SCSAIBSYSA-N	192.240	-0.139	0	50	ABAA	endogenous,in-vivo
NCCC(=O)O	4658555	UCMIRNVEIXFBKS-UHFFFAOYSA-N	89.094	-0.580	0	50	ABAA	endogenous,in-man
CC(=O)CC[C@H](N)C(N)=O	6761311	AULUINXDLCVMOX-YFKPBYRVSA-N	144.174	-0.832	0	50	ABAA	
NC(=O)c1ccc[nH]c1=O	17355108	PQCVYHSKABCYON-UHFFFAOYSA-N	138.126	-0.526	0	50	ABAA	
CN1CCN(CCCCN)CC1	19269373	NXKRSMDVDRFSBV-UHFFFAOYSA-N	171.288	-0.027	0	50	ABAA	in-vitro
CN(C)CCN(C)CCO	19367418	LSYBWANTZYUTGJ-UHFFFAOYSA-N	146.234	-0.528	0	50	ABAA	
COC(=O)C(C)(C)N	55463682	HMZHEECHJWHZJX-UHFFFAOYSA-N	117.148	-0.103	0	50	ABAA	biogenic,in-vitro
CCOC(=O)CC1CC(=O)NC(=O)C1	238257560	WPDKTEZILYVDCJ-UHFFFAOYSA-N	199.206	-0.008	0	50	ABAA	
OCCNC[C@H](O)c1cccnc1	238705419	ZTYSDWLGFVSSBW-VIFPVBQESA-N	182.223	-0.303	0	50	ABAA	
CC[C@H]1CN(C2=NCCN2C)C[C@H]1O	1776004070	MRLIJGXHNDBBMI-DTWKUNHWSA-N	197.282	-0.010	0	50	ABAA	
C[n+]1cccc(C(N)=O)c1	155368	LDHMAVIPBRSVRG-UHFFFAOYSA-O	137.162	-0.390	0	50	ABAA	endogenous,investigational
Cn1cnnc1	2015840	XILPCSMEKCBYFO-UHFFFAOYSA-N	83.094	-0.185	0	50	ABAA	in-vitro
OCCC[C@H](O)CO	2045369	WEAYWASEBDOLRG-YFKPBYRVSA-N	120.148	-0.888	0	50	ABAA	in-vitro
c1cn[nH]n1	4807252	QWENRTYMTSOGBR-UHFFFAOYSA-N	69.067	-0.195	0	50	ABAA	in-vitro
OC/C=C/CO	5112523	ORTVZLZNOYNASJ-OWOJBTEDSA-N	88.106	-0.473	0	50	ABAA	in-vitro
CN(C)c1nc(N)cc(=O)[nH]1	8614776	ZBWZIUPJSKQVQC-UHFFFAOYSA-N	154.173	-0.582	0	50	ABAA	in-vitro
CN(CC(=O)O)c1ncc(C=O)cn1	8731046	VSXMBPJXDSWBFQ-UHFFFAOYSA-N	195.178	-0.190	0	50	ABAA	in-vitro
Nc1nc(CCCO)n[nH]1	18166852	JCYHSFGSMIVOPG-UHFFFAOYSA-N	142.162	-0.688	0	50	ABAA	in-vitro
Cc1n[nH]c(O)c1CCN	34676241	GTTHJSHNPZUIAV-UHFFFAOYSA-N	141.174	-0.075	0	50	ABAA	in-vitro
NCCNCCC(=O)O	37637351	NNLRDVBAHRQMHK-UHFFFAOYSA-N	132.163	-0.991	0	50	ABAA	in-vitro
C[C@H](C(N)=O)n1cnc(N)c1	685951118	KTWOHFZAKSNQPD-SCSAIBSYSA-N	154.173	-0.488	0	50	ABAA	
CC[C@H](C(N)=O)N1CCCC1=O	3830990	HPHUVLMMVZITSG-ZCFIWIBFSA-N	170.212	-0.127	0	50	ABAA	fda
NCC(=O)NCc1ccco1	4218293	MRXAHEGHPPJMAI-UHFFFAOYSA-N	154.169	-0.146	0	50	ABAA	in-vitro
Cc1nc(C(=O)O)cc(=O)[nH]1	4715097	JCAQKHMWADMPHS-UHFFFAOYSA-N	154.125	-0.223	0	50	ABAA	in-vitro
NC(=O)C(=O)[C@@H](N)CC1CCC1	85223508	MCFRTSHBKQNPED-LURJTMIESA-N	170.212	-0.442	0	50	ABAA	in-vitro
N[C@@H]1CCC(=O)N[C@@H]1[C@H]1CCCO1	238856145	VBMUGBRTZPTDDH-BHNWBGBOSA-N	184.239	-0.229	0	50	ABAA	in-vitro
O=C1O[C@H]2CNC(=O)[C@@H]2O1	1535644465	IYWNBOHWXSVOCE-STHAYSLISA-N	143.098	-0.980	0	50	ABAA	
CC(C)(C(=O)O)[N@@]1C[C@@H]1C(=O)O	1857525011	YVAZAZKBSOHSTO-VHWMUFPASA-N	173.168	-0.382	0	50	ABAA	
COCCCNC(N)=S	2164268	FDWYDCXQLVOMPE-UHFFFAOYSA-N	148.231	-0.144	0	50	ABAA	
C[C@H]1NC(=O)C(=O)O[C@@H]1C	2167984	RVXHYESVPAJQTO-QWWZWVQMSA-N	143.142	-0.564	0	50	ABAA	
NCCN1CCCC[C@H]1CO	32445489	RMUAPJQMCAJRQH-QMMMGPOBSA-N	158.245	-0.208	0	50	ABAA	in-vitro
O=C(O)c1c[nH]c(=O)cc1O	83443940	QJLHSJRQOWSNMD-UHFFFAOYSA-N	155.109	-0.221	0	50	ABAA	in-vitro
CC(C)C[C@H](O)C(=O)NC1CNC1	1857683173	DZSQGKJYRVGCPE-QMMMGPOBSA-N	186.255	-0.519	0	50	ABAA	
O[C@H]1C=C[C@H](O)C1	4761430	IGRLIBJHDBWKNA-WHFBIAKZSA-N	100.117	-0.332	0	50	ABAA	
CCNC(=O)[C@@H]1CC(=O)N(CC)C1	12138142	QOUHSTGXENIUQC-SSDOTTSWSA-N	184.239	-0.009	0	50	ABAA	
NCCN1CCCOC1=O	19090221	FTQJIMMAQDHBRD-UHFFFAOYSA-N	144.174	-0.213	0	50	ABAA	in-vitro
NC(=O)C(=S)N1CCOCC1	20160741	JSESHHQRZLIJEL-UHFFFAOYSA-N	174.225	-0.869	0	50	ABAA	
COC(=O)[C@@]1(OC)CCOC1	261153890	SXZUQISHAIFDRZ-SSDOTTSWSA-N	160.169	-0.035	0	50	ABAA	
O=C1CC(CN2C(=O)CNC2=O)C1	536955310	PDIVNTDMQYCWFZ-UHFFFAOYSA-N	182.179	-0.483	0	50	ABAA	
O=C1NC[C@@H](O)CC12CCOCC2	585139431	IKVLVYQJCUKZOL-ZETCQYMHSA-N	185.223	-0.336	0	50	ABAA	
O=c1[nH]c2cccnc2[nH]c1=O	132866	ZTCJWOFMAWQWRD-UHFFFAOYSA-N	163.136	-0.389	0	50	ABAA	in-vitro
CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	1578617	HSRXSKHRSXRCFC-WDSKDSINSA-N	188.227	-0.441	0	50	ABAA	endogenous,in-man
CC(C)C[C@H](N)C(N)=O	3581377	FORGMRSGVSYZQR-YFKPBYRVSA-N	130.191	-0.155	0	50	ABAA	biogenic,in-vitro
CCN(CC)S(=O)(=O)NC	20255487	ZDCLYRCPRVRWDU-UHFFFAOYSA-N	166.246	-0.208	0	50	ABAA	
COC(=O)COC1CCNCC1	34537800	OATHKCABRBMPLL-UHFFFAOYSA-N	173.212	-0.072	0	50	ABAA	in-vitro
CNCCNC1CC1	39712241	XJRPIZCHFSKXPJ-UHFFFAOYSA-N	114.192	-0.042	0	50	ABAA	
O=C1CC[C@]2(CCNC2)N1	98214129	IUZXGTNJUMQOQO-SSDOTTSWSA-N	140.186	-0.372	0	50	ABAA	
Cc1cc(=O)n(CCO)[nH]1	137737380	FUUXBCUQTIPCEW-UHFFFAOYSA-N	142.158	-0.523	0	50	ABAA	
C[C@@]1([C@@H]2CCCO2)NC(=O)NC1=O	168248574	HGXBGKGIQWSQNS-XNCJUZBTSA-N	184.195	-0.237	0	50	ABAA	
CC(=O)NCc1nc(CCN)no1	169676240	YMQLUXNENWPWQQ-UHFFFAOYSA-N	184.199	-0.793	0	50	ABAA	
CC(=O)N[C@]12CNCC[C@H]1CN(C)C2	307493045	HZKWHMYYCGUVNX-UWVGGRQHSA-N	197.282	-0.584	0	50	ABAA	
CC1(C)NC(=O)O[C@@H]1CN	1537963334	NFLLGMDAPXLFLY-SCSAIBSYSA-N	144.174	-0.168	0	50	ABAA	
CNC(=O)c1nn(C)cc1N	2537279	UMHVAZMWVVGRCV-UHFFFAOYSA-N	154.173	-0.638	0	50	ABAA	in-vitro
N[C@H]1CC[C@@H](O)C1	34266430	YHFYRVZIONNYSM-CRCLSJGQSA-N	101.149	-0.142	0	50	ABAA	in-vitro
C[C@H](O)C(=O)N1CCCC1	34285369	KLCGBSXTJWOEJD-LURJTMIESA-N	143.186	-0.010	0	50	ABAA	
C[C@H]1CN(C)C(=O)CN1	35270127	TUXCFTFFNGQODI-YFKPBYRVSA-N	128.175	-0.564	0	50	ABAA	in-vitro
C1C[C@@H](c2nn[nH]n2)CN1	51951637	VYQMPDFYNWSLGY-SCSAIBSYSA-N	139.162	-0.723	0	50	ABAA	in-vitro
Cc1nc(CCO)n[nH]1	199086496	OSZSMAAQXXNONU-UHFFFAOYSA-N	127.147	-0.352	0	50	ABAA	
OC1[C@@H](O)CCC[C@@H]1O	1705982	IZSANPWSFUSNMY-WHFBIAKZSA-N	132.159	-0.747	0	50	ABAA	in-vitro
O=[N+]([O-])OCCO[N+](=O)[O-]	5178846	UQXKXGWGFRWILX-UHFFFAOYSA-N	152.062	-0.597	0	50	ABAA	
CCC(CO)CO	5819246	HYFFNAVAMIJUIP-UHFFFAOYSA-N	104.149	-0.003	0	50	ABAA	
COC(=O)[C@H](N)C1CCOCC1	15446436	GLXVKVOENRRZDF-SSDOTTSWSA-N	173.212	-0.087	0	50	ABAA	in-vitro
N[C@@H]1CCN(C2COC2)C1	71791872	PFMPDNZPMZCNHS-ZCFIWIBFSA-N	142.202	-0.582	0	50	ABAA	in-vitro
CN1CC2(CCNC2)C1	72267044	GRXBQONYAKEHDY-UHFFFAOYSA-N	126.203	-0.089	0	50	ABAA	in-vitro
CC(C)N1C[C@@H](N)[C@H](O)C1	214238493	QUGVYQWQGIUEHV-RNFRBKRXSA-N	144.218	-0.601	0	50	ABAA	
O=C1NC(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@H]12	229801903	BSEKZMOBPPOFFB-ZXXMMSQZSA-N	165.148	-0.788	0	50	ABAA	
CN1CC[C@@H]2OCCN[C@H]2C1	250662148	YYCQWPUGLXCXGU-YUMQZZPRSA-N	156.229	-0.321	0	50	ABAA	in-vitro
O[C@@H]1CNCC2(CCNCC2)C1	1800408394	DSBBXLVLFYTESI-QMMMGPOBSA-N	170.256	-0.290	0	50	ABAA	
CC(C)(NC(N)=O)C(=O)O	402803	FMXWPTBQTITILA-UHFFFAOYSA-N	146.146	-0.482	0	50	ABAA	
Cc1n[nH]c(=S)n1N	2597915	KBKNKJFPVHUXCW-UHFFFAOYSA-N	130.176	-0.037	0	50	ABAA	in-vitro
C[C@H]1NC(=O)[C@@H]2CCCN2C1=O	4899654	WSLYCILIEOFQPK-RITPCOANSA-N	168.196	-0.504	0	50	ABAA	biogenic,in-vitro
Nc1cc[nH]c(=O)c1N	15021943	BHTKBUHNIZPKSG-UHFFFAOYSA-N	125.131	-0.461	0	50	ABAA	in-vitro
CC(=O)N1CCN(CCC(N)=O)CC1	25703550	BNRGXOYJASPSTR-UHFFFAOYSA-N	199.254	-0.974	0	50	ABAA	
Oc1ncnc2nncn12	95642943	YNMRYMXOQMVXAO-UHFFFAOYSA-N	137.102	-0.775	0	50	ABAA	in-vitro
BC(=O)N1CCC[C@H]1C(=O)OC	170152336	QAMVZWIHARCKFA-YFKPBYRVSA-N	168.989	-0.623	0	50	ABAA	
C=CC(=O)N1CC(=O)N(C2CC2)C1	863970923	ZPIHVTHRSSUMMQ-UHFFFAOYSA-N	180.207	-0.037	0	50	ABAA	
NCCn1ccnc1	1563631	YCIRHAGYEUJTFH-UHFFFAOYSA-N	111.148	-0.158	0	50	ABAA	biogenic,in-vitro
O=C(O)[C@H]1CCS(=O)(=O)C1	4218305	ASRQWTBGINUTIX-BYPYZUCNSA-N	164.182	-0.494	0	50	ABAA	in-vitro
CO[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1	17020617	UIWJWFKPPXKEJV-AXMZGBSTSA-N	161.201	-0.544	0	50	ABAA	
OCc1cn[nH]c1	33506024	JRMKJOOJKCAEJK-UHFFFAOYSA-N	98.105	-0.098	0	50	ABAA	world
C[C@@H]1CN(C)C(=O)CN1	35270128	TUXCFTFFNGQODI-RXMQYKEDSA-N	128.175	-0.564	0	50	ABAA	in-vitro
O=C1N[C@H](O)c2ncccc21	39051826	BFURQWSCFPJMCA-SSDOTTSWSA-N	150.137	-0.184	0	50	ABAA	
O=C(O)[C@@]1(O)CCSC1	40734276	CXLWIYNXEYYARW-RXMQYKEDSA-N	148.183	-0.061	0	50	ABAA	in-vitro
CS(=O)(=O)N1CCC[C@@H]2O[C@@H]2C1	43199287	WMRFIYQQORWQAJ-NKWVEPMBSA-N	191.252	-0.191	0	50	ABAA	
CCOC(=O)C(=CN)C(=O)OCC	100008169	WDTWMEZMHUEZKH-UHFFFAOYSA-N	187.195	-0.045	0	50	ABAA	
O=S1(=O)CCN[C@H]2CCCN21	1535541479	VNNMLQZYEMOKNX-ZCFIWIBFSA-N	176.241	-0.659	0	50	ABAA	
O=C1C[C@@H]2[C@@H](C[C@H](O)[C@H]2CO)O1	389628	VYTZWRCSPHQSFX-ZTYPAOSTSA-N	172.180	-0.709	0	50	ABAA	in-vitro
Cc1c(C(=O)O)nnn1C	967424	CTIOCGQJYWNIBA-UHFFFAOYSA-N	141.130	-0.178	0	50	ABAA	in-vitro
C[C@@H](O)CN(C)C[C@@H](C)O	1641416	XKQMKMVTDKYWOX-RNFRBKRXSA-N	147.218	-0.320	0	50	ABAA	
O=C(O)[C@@H]1CNC[C@@H](O)C1	4202626	OKNUJKFLEDJRTR-WHFBIAKZSA-N	145.158	-0.959	0	50	ABAA	in-vitro
Cc1cc2nc[nH]c(=O)n2n1	6484954	LZFISJZIDHEYBQ-UHFFFAOYSA-N	150.141	-0.274	0	50	ABAA	
Cc1oc(=O)oc1CN	199298466	WIEGQXSJSQWJCK-UHFFFAOYSA-N	129.115	0.000	0	50	ABAA	
CC[C@H](N)C1(O)COC1	958527788	DNOCGMWSINIWLR-YFKPBYRVSA-N	131.175	-0.515	0	50	ABAA	
NC[C@H]1C[C@@H](CC(=O)O)CO1	1772716912	GVPBPGUPXLOORE-NTSWFWBYSA-N	159.185	-0.175	0	50	ABAA	
O=C1CC2(CN1)CC(CO)C2	1857778299	WDOSMTYTRCZDKM-UHFFFAOYSA-N	155.197	-0.105	0	50	ABAA	
O=C(O)c1cnon1	1295964	JBLHCUQCDKBPGY-UHFFFAOYSA-N	114.060	-0.232	0	50	ABAA	in-vitro
C[n+]1cccc(S(=O)(=O)O)c1	1601739	AVYIOHJNFRTXIT-UHFFFAOYSA-O	174.201	-0.242	0	50	ABAA	
Cc1n[nH]c(CC(=O)O)n1	2559698	RIRHAWIZPRZONH-UHFFFAOYSA-N	141.130	-0.260	0	50	ABAA	in-vitro
NC(=O)SC[C@H](N)C(=O)O	2567981	YOAUVDYBDJTJJP-REOHCLBHSA-N	164.186	-0.790	0	50	ABAA	in-vitro
COC(=O)C(=N)N	26898268	NCWIJHRUNYKYFA-UHFFFAOYSA-N	102.093	-0.905	0	50	ABAA	in-vitro
COC(=O)[C@@H]1COCCC1=O	34342762	SOWMVLQIMWETEK-RXMQYKEDSA-N	158.153	-0.235	0	50	ABAA	in-vitro
OC1(C2CC2)CNC1	38526286	VOABPFRENHXUQX-UHFFFAOYSA-N	113.160	-0.269	0	50	ABAA	in-vitro
CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	100811434	QSASUQOUORMUIV-GBNDHIKLSA-N	181.191	-0.221	0	50	ABAA	
C[C@H](O)c1cnnn1C	127931578	VOIPOMBZIGUJIZ-BYPYZUCNSA-N	127.147	-0.132	0	50	ABAA	
O=C1N[C@H]2CCC[C@H]2NC1=O	222875328	NCCZTCMMKJMYOJ-SYDPRGILSA-N	154.169	-0.847	0	50	ABAA	
O=C(O)[C@@]12CCN(C1)S(=O)(=O)C2	1857778288	VGZOLVOYEHQOMI-LURJTMIESA-N	191.208	-0.894	0	50	ABAA	
C[C@@H](C(=O)O)N1CCOCC1	3866553	WEJKUVSYIGOBAR-LURJTMIESA-N	159.185	-0.208	0	50	ABAA	in-vitro
NC(=S)N1CCOCC1	5600073	GSLBUBZXFUYMSW-UHFFFAOYSA-N	146.215	-0.438	0	50	ABAA	in-vitro
CN1C(=O)N(C)C2(CCNCC2)C1=O	6638290	OYRDVMVXXOKKJB-UHFFFAOYSA-N	197.238	-0.368	0	50	ABAA	in-vitro
Nc1nc(C(=O)O)co1	20357811	HLHGBUDVJAFBRN-UHFFFAOYSA-N	128.087	-0.045	0	50	ABAA	in-vitro
NC(=O)c1ncc(N)cn1	39053097	GYPNGGBTDFQAMV-UHFFFAOYSA-N	138.130	-0.842	0	50	ABAA	
COC(=O)c1[nH]nnc1CO	260251038	SWPNZYZVKQOSMO-UHFFFAOYSA-N	157.129	-0.916	0	50	ABAA	
Cn1cc([C@H]2OCC[C@@H]2N)nn1	306250798	SKRFVRUPUURBDA-FSPLSTOPSA-N	168.200	-0.396	0	50	ABAA	
CC1(C)NC[C@@H](O)[C@H]1O	1857778196	MTJQIGPIPJXXTF-RFZPGFLSSA-N	131.175	-0.910	0	50	ABAA	
COC(=O)[C@@]1(N)C[C@H](O)C12CCC2	1857778709	RRWUIKBXJDJOJQ-RCOVLWMOSA-N	185.223	-0.208	0	50	ABAA	
Nc1ccnn1CCO	1559503	IHQRJCVJAUKIEP-UHFFFAOYSA-N	127.147	-0.542	0	50	ABAA	in-vitro
C1=NNCC1	5190620	MCGBIXXDQFWVDW-UHFFFAOYSA-N	70.095	-0.035	0	50	ABAA	in-vitro
COC(N)=O	5224857	GTCAXTIRRLKXRU-UHFFFAOYSA-N	75.067	-0.289	0	50	ABAA	in-vitro
O[C@@H]1C=C[C@H](O)C1	16929973	IGRLIBJHDBWKNA-SYDPRGILSA-N	100.117	-0.332	0	50	ABAA	
C[C@@H](N)C(=O)NC1CC1	19809580	WOGMZIHOIMCTJY-SCSAIBSYSA-N	128.175	-0.388	0	50	ABAA	
O=C1CC[C@H]2CNCCN12	20446525	BHFXPKPIPBNKFI-LURJTMIESA-N	140.186	-0.419	0	50	ABAA	in-vitro
Cc1n[nH]c(=O)o1	22112808	NNXROHRFMWHXNH-UHFFFAOYSA-N	100.077	-0.329	0	50	ABAA	in-vitro
C[C@@H]1C[C@@H](O)CN1	38652711	AGTDSFXRPBMMGQ-RFZPGFLSSA-N	101.149	-0.271	0	50	ABAA	in-vitro
CC(=O)N1CC[C@@H](O)C1	38948624	ODHQVFPGHQBQSY-ZCFIWIBFSA-N	129.159	-0.401	0	50	ABAA	in-vitro
CN1CC(CN)C1	44682271	RUZMJWPHZFXDSD-UHFFFAOYSA-N	100.165	-0.493	0	50	ABAA	in-vitro
O=C1C[C@](CO)(c2ccccn2)CN1	238851139	FIEGBTCHIWWLFK-JTQLQIEISA-N	192.218	-0.168	0	50	ABAA	
NC[C@@]1(O)CSC2=NCCCN21	601013366	BFWKOROYJIOJEL-SSDOTTSWSA-N	187.268	-0.558	0	50	ABAA	
CN1CC[C@@]2(CNC(=O)C2)C1=O	601014831	YBWPODIVMWTOEL-MRVPVSSYSA-N	168.196	-0.645	0	50	ABAA	
COC(=O)CC[C@H](N)C(=O)O	2003955	ZGEYCCHDTIDZAE-BYPYZUCNSA-N	161.157	-0.649	0	50	ABAA	in-vitro
OCc1cc(CO)[nH]n1	2518933	CEMYSBRDJZPNNC-UHFFFAOYSA-N	128.131	-0.606	0	50	ABAA	in-vitro
O=C([C@@H]1CCCCN1)N1CCOCC1	4287488	OXNWJJRVNZDSHB-VIFPVBQESA-N	198.266	-0.013	0	50	ABAA	in-vitro
O=C1N[C@H](C(=O)O)CO1	13549678	XMFFFMBLTDERID-REOHCLBHSA-N	131.087	-0.821	0	50	ABAA	in-vitro
CCCNS(N)(=O)=O	34195342	FEYGBGVBTKYFOF-UHFFFAOYSA-N	138.192	-0.811	0	50	ABAA	in-vitro
COC[C@H](O)C(=O)OC	86521081	RDTIMTCYHCPDEM-BYPYZUCNSA-N	134.131	-0.833	0	50	ABAA	in-vitro
CN1CCN2CCNC[C@H]2C1	252444322	COECZYAXFDJEEV-QMMMGPOBSA-N	155.245	-0.794	0	50	ABAA	in-vitro
CCS(=O)(=O)N[C@@H]1CC[C@@H](N)C1	258983425	AXUOWRTVHNRMPT-RNFRBKRXSA-N	192.284	-0.195	0	50	ABAA	
CCOC(=O)c1nc(CN)nn1C	1857781209	WMJZTKANNHRINJ-UHFFFAOYSA-N	184.199	-0.550	0	50	ABAA	
CCCNC(=S)NC(=N)N	3075407	LPXNRJGSIDFGGQ-UHFFFAOYSA-N	160.246	-0.246	0	50	ABAA	
O=C1CCC(=O)NC1	16698297	ICZVBOAABXHPSZ-UHFFFAOYSA-N	113.116	-0.535	0	50	ABAA	in-vitro
C[C@H]1OC[C@@H]1O	78456436	KHCRYZBFFWBCMJ-DMTCNVIQSA-N	88.106	-0.234	0	50	ABAA	
C[C@H](O)C1CNC1	82828794	LNJUGVDXQRKCSZ-BYPYZUCNSA-N	101.149	-0.413	0	50	ABAA	in-vitro
COCCn1cnnc1C1CNC1	86194548	WWEYJKSPVLINPP-UHFFFAOYSA-N	182.227	-0.389	0	50	ABAA	
CCOC(=O)c1nc2n(n1)CCNC2	95698600	BVFLUANJWRSBEV-UHFFFAOYSA-N	196.210	-0.442	0	50	ABAA	in-vitro
C[C@H]1C(=O)CC(=O)N1C	96028541	PZQPWDZFFADFKJ-BYPYZUCNSA-N	127.143	-0.194	0	50	ABAA	in-vitro
CSCC[C@@H]1OC(N)=NC1=O	160750908	NPVDIIZPZYTNJZ-BYPYZUCNSA-N	174.225	-0.020	0	50	ABAA	
CS(=O)(=O)NCc1cccnn1	168867505	SJBQLSLNEKUFJM-UHFFFAOYSA-N	187.224	-0.474	0	50	ABAA	
Cc1ocnc1CS(N)(=O)=O	689403803	BKBHLDVXIYLWLR-UHFFFAOYSA-N	176.197	-0.228	0	50	ABAA	
CC(=O)N1C[C@H](O)C[C@H]1C(=O)O	154540	BAPRUDZDYCKSOQ-RITPCOANSA-N	173.168	-0.947	0	50	ABAA	biogenic,in-man
O=c1c2cncn2c(=O)c2cncn12	730497	UYAAVKFHBMJOJZ-UHFFFAOYSA-N	188.146	-0.860	0	50	ABAA	in-vitro
Cc1c[n+]([O-])cc[n+]1[O-]	1701959	RHFQJCLHUCUJEZ-UHFFFAOYSA-N	126.115	-0.738	0	50	ABAA	
NC(=S)NC[C@H]1CCCO1	2169713	DYYSJNQVLWANCC-RXMQYKEDSA-N	160.242	-0.001	0	50	ABAA	
CS(=O)(=O)c1nc(Cl)n[nH]1	4293958	BRMRWSWIMLIBBO-UHFFFAOYSA-N	181.604	-0.138	0	50	ABAA	in-vitro
NC[C@H]1CCCN(CCO)C1	4384300	MCPMDMYEWWAVSD-MRVPVSSYSA-N	158.245	-0.351	0	50	ABAA	in-vitro
CCCCN1C[C@H](CN)OCC1=O	11884296	BRCOYFZTOSVJIA-QMMMGPOBSA-N	186.255	-0.027	0	50	ABAA	
Cn1nc(O)ccc1=O	17744645	UAECOHJYXUJDOF-UHFFFAOYSA-N	126.115	-0.514	0	50	ABAA	
CC(C)[C@H](O)CN	26896604	KYUPIHBUKDNZKE-RXMQYKEDSA-N	103.165	-0.038	0	50	ABAA	in-vitro
C[C@@]1(O)CCNC1	34321170	ILBDVRCFTYQLOE-RXMQYKEDSA-N	101.149	-0.269	0	50	ABAA	in-vitro
Cn1ncnc1NCCN	72324013	LDHYMADOONFXAL-UHFFFAOYSA-N	141.178	-0.814	0	50	ABAA	
NC[C@@H](CO)[C@H]1CCOC1	170615504	PBEPRRARHQGPBD-BQBZGAKWSA-N	145.202	-0.410	0	50	ABAA	in-vitro
N[C@@H]1COC[C@@H]1n1cnnc1	307636387	UMHIDEYXWALUKP-RITPCOANSA-N	154.173	-0.823	0	50	ABAA	
COC[C@H](N)[C@]1(O)COC(C)(C)C1	958527566	CYONEVHLXKQPIS-IONNQARKSA-N	189.255	-0.110	0	50	ABAA	
COC[C@@H](N)[C@@]1(O)CCSC1	958528526	PTHRLMNPSHVOMY-RNFRBKRXSA-N	177.269	-0.172	0	50	ABAA	
CC(C)[C@H](N)C1(O)CNC1	958528613	WQKWQISJKONPNI-LURJTMIESA-N	144.218	-0.696	0	50	ABAA	
CCNC(N)=S	1691388	GMEHFXXZSWDEDB-UHFFFAOYSA-N	104.178	-0.161	0	50	ABAA	in-vitro
N[C@H]1COC[C@@H]1N1CCCC1	29866056	MPUPFMVCVAXZKQ-YUMQZZPRSA-N	156.229	-0.192	0	50	ABAA	in-vitro
C[C@@H](O)C(=O)N1CCCC1	34285370	KLCGBSXTJWOEJD-ZCFIWIBFSA-N	143.186	-0.010	0	50	ABAA	
Cc1n[nH]c(N)c1N	34551955	CERNMDUMVTYODE-UHFFFAOYSA-N	112.136	-0.117	0	50	ABAA	in-vitro
C[C@H]1CCNC[C@H]1O	72231405	HJZMLEOVXMKSOU-NTSWFWBYSA-N	115.176	-0.023	0	50	ABAA	in-vitro
CN1C[C@H]2[C@@H](N)[C@H]2C1	146337143	YSRSYYHGSQMAFV-FPFOFBBKSA-N	112.176	-0.495	0	50	ABAA	in-vitro
CS(=O)(=O)c1ccc(CO)nc1	238385143	VSEUBPWEWYGUTG-UHFFFAOYSA-N	187.220	-0.023	0	50	ABAA	
CS(=O)(=O)CC1CC(N)C1	575462118	LSTWVQCJEDUEQX-UHFFFAOYSA-N	163.242	-0.232	0	50	ABAA	
O=C1N=C(O)C2(CCNCC2)N1	19735743	HRSWSISJJJDBOQ-UHFFFAOYSA-N	169.184	-0.212	0	50	ABAA	in-vitro
C[C@@]12CCC(=O)N1CCN2	20029323	MMWGHXITWAALJO-ZETCQYMHSA-N	140.186	-0.072	0	50	ABAA	biogenic
O=CN[C@H]1CCCC[C@@H]1NC=O	32151792	DMSKHMRVHGNWMA-YUMQZZPRSA-N	170.212	-0.210	0	50	ABAA	
Nc1cc(CO)[nH]n1	72209660	NZORXPUYHVZTQG-UHFFFAOYSA-N	113.120	-0.516	0	50	ABAA	in-vitro
O=S1(=O)C[C@@H]2CNCC[C@H]2C1	585138738	PFSODZZTWFLUMF-BQBZGAKWSA-N	175.253	-0.360	0	50	ABAA	
C=CC(=O)N[C@H](CO)c1nc(C)no1	1776004698	OOXJYIJKOYSHTM-ZCFIWIBFSA-N	197.194	-0.286	0	50	ABAA	
CC(C)[C@H](C(=O)O)[C@H](O)C(=O)O	902048	RNQHMTFBUSSBJQ-WHFBIAKZSA-N	176.168	-0.211	0	50	ABAA	in-vivo
Cn1ccnc1CO	3883461	CDQDMLWGTVLQEE-UHFFFAOYSA-N	112.132	-0.088	0	50	ABAA	in-vitro
O=C1NC(=O)N2CCC[C@@H]12	4219217	CLHGAFMJSNFVRM-BYPYZUCNSA-N	140.142	-0.299	0	50	ABAA	in-vitro
CCC[C@H](N)C(=O)NC	36872596	NCPLOFZQPMSMOH-YFKPBYRVSA-N	130.191	-0.140	0	50	ABAA	in-vitro
CN1CC[C@@H](CN)CC1=O	44682277	MKWVHTNYTUGQGA-ZCFIWIBFSA-N	142.202	-0.187	0	50	ABAA	in-vitro
NN[C@@H]1CCOC1	66351473	KUFLBKOBMGLOKO-SCSAIBSYSA-N	102.137	-0.761	0	50	ABAA	in-vitro
C[C@@H]1CO[C@@H](CN)CO1	226018261	AWOYJKOKZPRPQJ-RITPCOANSA-N	131.175	-0.251	0	50	ABAA	
O=c1cc([C@H]2CCNC2)[nH]c(=O)[nH]1	238642101	PWENXXBVISENCC-YFKPBYRVSA-N	181.195	-0.860	0	50	ABAA	
c1n[nH]cc1[C@@H]1CNCCN1	307124031	QDEKQIPSPLAOPI-ZETCQYMHSA-N	152.201	-0.356	0	50	ABAA	
C[C@@H]1SCC(=O)NC1=O	536949380	IJWWBNUPPWIYGQ-VKHMYHEASA-N	145.183	-0.236	0	50	ABAA	
CN1C[C@@H]2[C@H]3C[C@@H]([C@H](N)[C@@H]31)[C@@H]2C(=O)O	601012385	DJRITJRETGLJOR-CMLZIERQSA-N	196.250	-0.406	0	50	ABAA	
O=C1NCCC[C@@H]1NC(=O)C12CC1C2	2325897617	ASWAWNQNOBVMJI-DSQUFTABSA-N	194.234	-0.209	0	50	ABAA	
CC(C)(CO)CO	388175	SLCVBVWXLSEKPL-UHFFFAOYSA-N	104.149	-0.003	0	50	ABAA	in-vitro
CCOC(OCC)C(N)=O	388476	DSKGWFQMJHBHRT-UHFFFAOYSA-N	147.174	-0.129	0	50	ABAA	
CNCC(OC)OC	391196	HUMIEJNVCICTPJ-UHFFFAOYSA-N	119.164	-0.175	0	50	ABAA	in-vitro
NCCC[C@@H](N)C(=O)O	1532678	AHLPHDHHMVZTML-SCSAIBSYSA-N	132.163	-0.863	0	50	ABAA	endogenous,world
CN1C[C@@H]2CCN[C@@H]2C1	22921637	DLUDAUJQMXTXGQ-NKWVEPMBSA-N	126.203	-0.090	0	50	ABAA	in-vitro
N[C@H]1CCC(=O)NC1	23508752	APDCFRUAEFSNPV-BYPYZUCNSA-N	114.148	-0.776	0	50	ABAA	biogenic,in-vitro
COC(=O)C1(N)CCN(C)CC1	37459711	HXFIAESZRPPCQF-UHFFFAOYSA-N	172.228	-0.418	0	50	ABAA	in-vitro
CN(C#N)CCO	116182937	YBQSRVYVRQZMPN-UHFFFAOYSA-N	100.121	-0.608	0	50	ABAA	
OC[C@@H](O)[C@@H]1CCCCO1	118490769	WACNBTTVEACMTI-RQJHMYQMSA-N	146.186	-0.091	0	50	ABAA	
COC(=O)c1ncn2c1C(=O)NCC2	238364347	MVGAAYOVRLTGCL-UHFFFAOYSA-N	195.178	-0.587	0	50	ABAA	
O=C(O)[C@H]1CCN=C2NNC=C21	1857787466	UILDKBWSRWCHSW-BYPYZUCNSA-N	167.168	-0.519	0	50	ABAA	
O=C(O)CN1CCC(C(=O)O)CC1	977842	QIJHOVKZVCDCBT-UHFFFAOYSA-N	187.195	-0.132	0	50	ABAA	
CCC(=O)NCCO	1687366	GQKLTNAIFDFUDN-UHFFFAOYSA-N	117.148	-0.495	0	50	ABAA	
CN1N=C(C(=O)O)CCC1=O	4218918	QAMPBVPSOZEYTC-UHFFFAOYSA-N	156.141	-0.321	0	50	ABAA	in-vitro
CC1(C)NNC(=S)NC1=O	5447690	QUNUNCZHJTZYMB-UHFFFAOYSA-N	159.214	-0.726	0	50	ABAA	in-vitro
N[C@H]1COC(=O)C1	13352912	IFDRUMHFSJJIGX-GSVOUGTGSA-N	101.105	-0.739	0	50	ABAA	in-vitro
CN1C[C@@H]2CNC[C@@H]2C1	26898418	YQURLNGUWNDBIR-KNVOCYPGSA-N	126.203	-0.233	0	50	ABAA	in-vitro
O=C1Cc2cncnc2N1	34578453	NCIZQRMMYUHTDP-UHFFFAOYSA-N	135.126	-0.029	0	50	ABAA	in-vitro
COC(=O)[C@H](N)C1CC1	95618944	NZIFONPEUDXXJV-RXMQYKEDSA-N	129.159	-0.103	0	50	ABAA	in-vitro
CS(=O)(=O)N[C@@H]1CC[C@H](N)C1	217868044	ATORRVRZLFUGGD-NTSWFWBYSA-N	178.257	-0.585	0	50	ABAA	
O=C(O)[C@@H]1COCCN1	4202320	JUNOWSHJELIDQP-BYPYZUCNSA-N	131.131	-0.941	0	50	ABAA	in-vitro
Cc1nc2c(c(=O)[nH]1)CNC2	42784268	RFQURUYEKTZMMR-UHFFFAOYSA-N	151.169	-0.318	0	50	ABAA	
CN(C)C[C@@H]1COCCN1	83141828	BJCCGQRWHQSBLQ-SSDOTTSWSA-N	144.218	-0.464	0	50	ABAA	in-vitro
CN1C[C@@H]2CCNC[C@@H]2C1=O	95629963	BVBFTJUIOLVKRS-BQBZGAKWSA-N	154.213	-0.316	0	50	ABAA	in-vitro
COC(=O)c1ncnc2c1CC(=O)N2	95707760	BTITZWDWJHRMDJ-UHFFFAOYSA-N	193.162	-0.242	0	50	ABAA	
C=CC(=O)N1CC(C2=NCCN2C)C1	1776004561	MCKHUXJTTLZKLJ-UHFFFAOYSA-N	193.250	-0.025	0	50	ABAA	
N=c1ccn(C2CNC2)[nH]1	1857781664	RYAMVXFSPGAFCH-UHFFFAOYSA-N	138.174	-0.560	0	50	ABAA	
O=C1CSCC(=O)N1	1668590	GVJBLPOCCUVISD-UHFFFAOYSA-N	131.156	-0.624	0	50	ABAA	in-vitro
Nc1ccc(S(=O)(=O)O)cn1	1782879	YXFLGKSXYWHALA-UHFFFAOYSA-N	174.181	-0.090	0	50	ABAA	in-vitro
NC(=O)C(=O)[C@H](N)CC1CCC1	85223511	MCFRTSHBKQNPED-ZCFIWIBFSA-N	170.212	-0.442	0	50	ABAA	in-vitro
Cn1ncc(C(=O)O)cc1=O	113274243	SGPJKIXGNKEFGJ-UHFFFAOYSA-N	154.125	-0.522	0	50	ABAA	
COC(=O)[C@@H]1[C@H]2CN[C@H]1C2	238363456	RTGGKLZTJDGSFV-NGJCXOISSA-N	141.170	-0.233	0	50	ABAA	
CC[C@@H](N)[C@]1(O)CCS(=O)(=O)C1	958527689	DMKMSVACZOFQQE-RQJHMYQMSA-N	193.268	-0.727	0	50	ABAA	
CN1CC[C@@](O)([C@@H](N)C2CC2)C1	958528365	NVKPRJQLOJYFSM-IUCAKERBSA-N	170.256	-0.210	0	50	ABAA	
NC(=O)NCCCC[C@@H](N)C(=O)O	2041822	XIGSAGMEBXLVJJ-RXMQYKEDSA-N	189.215	-0.763	0	50	ABAA	endogenous,in-vitro
C[C@@H](O)C(=N)N	4682882	HLGDWKWUYZNZIF-UWTATZPHSA-N	88.110	-0.697	0	50	ABAA	in-vitro
C[C@]1(NN)CCS(=O)(=O)C1	19168389	GQBCUVUIZMAQCO-YFKPBYRVSA-N	164.230	-0.973	0	50	ABAA	in-vitro
COC(=O)CN1CCNCC1	20080874	UHHVABRWHRKEPJ-UHFFFAOYSA-N	158.201	-0.935	0	50	ABAA	biogenic,in-vitro
O=S1(=O)CCN(CCCO)CC1	21983465	VAJSFWFPXNWBLF-UHFFFAOYSA-N	193.268	-0.901	0	50	ABAA	in-vitro
Nc1n[nH]c2c1CNC2	22172100	KVRUYJRLTMIRKL-UHFFFAOYSA-N	124.147	-0.405	0	50	ABAA	
NCCN1C(=O)CCC1=O	22175645	SHYMHDDMXRVUFN-UHFFFAOYSA-N	142.158	-0.906	0	50	ABAA	in-vitro
CCOC(=O)[C@H](C)S(C)(=O)=O	38973504	KVYLGLYBQFEJAK-YFKPBYRVSA-N	180.225	-0.017	0	50	ABAA	in-vitro
O=C1C=C(O)CO1	100011765	JZQBAGOECGRTSA-UHFFFAOYSA-N	100.073	-0.015	0	50	ABAA	in-vitro
CN(C)S(=O)(=O)c1nc[nH]n1	141631879	AHRZUJZFMANQHU-UHFFFAOYSA-N	176.201	-0.945	0	50	ABAA	
C[C@@H]1NCC[C@@H]1N1CC[C@@H](O)C1	601012660	XGFYCSJPRILFPG-YIZRAAEISA-N	170.256	-0.197	0	50	ABAA	
N[C@@H](c1nccs1)C1(O)CNC1	958527501	AQGMDRYXFPITAV-YFKPBYRVSA-N	185.252	-0.523	0	50	ABAA	
NC(=O)CSCC(=O)O	1612017	VUPWPHSXGCYTPV-UHFFFAOYSA-N	149.171	-0.711	0	50	ABAA	in-vitro
COCCOCC(=O)O	1716460	CLLLODNOQBVIMS-UHFFFAOYSA-N	134.131	-0.266	0	50	ABAA	
CSc1n[nH]c(N)c1C(N)=O	3843085	MBHLPIXKNRKHEE-UHFFFAOYSA-N	172.213	-0.187	0	50	ABAA	in-vitro
CC1(C)C(=O)NCCN1CC(=O)O	4384908	XWUZEDSFFHPCSS-UHFFFAOYSA-N	186.211	-0.719	0	50	ABAA	in-vitro
CCOC(=O)Cc1n[nH]c(N)n1	5967403	NWORJPBMFMZKAQ-UHFFFAOYSA-N	170.172	-0.508	0	50	ABAA	
COC(=O)CN1C(=O)CCC1=O	8092046	LVOGNTQDHSWJQX-UHFFFAOYSA-N	171.152	-0.692	0	50	ABAA	
COC(=O)c1cnc(N)nc1	8698488	JVHBXKOTWYZYDF-UHFFFAOYSA-N	153.141	-0.155	0	50	ABAA	in-vitro
C1CN2CCN1CC2	19230107	IMNIMPAHZVJRPE-UHFFFAOYSA-N	112.176	-0.382	0	50	ABAA	in-vitro
CCOC(=O)C[C@@H](N)C(=O)OCC	31947645	HMNXRLQSCJJMBT-ZCFIWIBFSA-N	189.211	-0.170	0	50	ABAA	in-vitro
O=C(O)CCNC1=NC(=O)CS1	34929049	KJMVRLYBMMSINS-UHFFFAOYSA-N	188.208	-0.320	0	50	ABAA	
COC(=O)[C@@H]1CNC[C@H](C(=O)O)C1	72194240	OGVLHCBDMWXAEL-RITPCOANSA-N	187.195	-0.530	0	50	ABAA	in-vitro
COC(=O)CC[S@](=O)OC	96028553	ICVWDVJMTCWVRQ-JTQLQIEISA-N	166.198	-0.140	0	50	ABAA	
CC(=O)SCC(CN)CN	238126159	AWSYDHCLQNKMAD-UHFFFAOYSA-N	162.258	-0.200	0	50	ABAA	
O=C(O)c1ccc(S(=O)(=O)O)[nH]1	526059830	RFKFWCGDPMVBJP-UHFFFAOYSA-N	191.164	-0.040	0	50	ABAA	
COC1(c2ccnn2C)CNC1	585138801	SEOONADVIVJVOA-UHFFFAOYSA-N	167.212	-0.135	0	50	ABAA	
O=C(O)c1cnn2c1C(=O)NCC2	709755843	KRIKPHFLCMMLNS-UHFFFAOYSA-N	181.151	-0.675	0	50	ABAA	
C=CC(=O)N[C@H]1COC[C@H]1OC	952882384	VIJSOJAYQCQMPA-NKWVEPMBSA-N	171.196	-0.298	0	50	ABAA	
CCOC(=O)c1cnn(CCO)c1N	389350	PTHDVPPLPCACPF-UHFFFAOYSA-N	199.210	-0.366	0	50	ABAA	in-vitro
C[C@H](C[C@H](N)C(=O)O)C(=O)O	896091	KRKRAOXTGDJWNI-DMTCNVIQSA-N	161.157	-0.491	0	50	ABAA	in-vivo
O=C1CN2CCC(CC2)N1	5480424	VCIKVHACZDLJCT-UHFFFAOYSA-N	140.186	-0.419	0	50	ABAA	in-vitro
Nc1cccc2c1C(=O)N(N)C2=O	25495485	OFWOUIMOCCPPGO-UHFFFAOYSA-N	177.163	-0.262	0	50	ABAA	in-vitro
C[C@H](CO)[C@@H](C)N	33961343	PTQQVFJSDCETDR-RFZPGFLSSA-N	103.165	-0.038	0	50	ABAA	in-vitro
CC(C)(C)OC(=O)[C@@H](N)CO	34174687	XHWXHVOIWMNRLH-YFKPBYRVSA-N	161.201	-0.352	0	50	ABAA	in-vitro
O=C(O)C1(CO)CC1	36466063	TYFMINBPAYVYCW-UHFFFAOYSA-N	116.116	-0.157	0	50	ABAA	in-vitro
O=C(O)[C@@H](CO)n1ccnc1	104401633	COVAWTFHNHDTAA-RXMQYKEDSA-N	156.141	-0.499	0	50	ABAA	in-vitro
Cn1cc(/C=C/C(=O)O)nn1	139151963	KNHAVFFQYUHQRB-NSCUHMNNSA-N	153.141	-0.087	0	50	ABAA	
O=C1COC2(CCNCC2)N1	141827479	GEVYCDNFBDUINU-UHFFFAOYSA-N	156.185	-0.788	0	50	ABAA	
COC(=O)c1c[nH]cc2c(=O)[nH]nc1-2	253398985	CMEFPYKXVJAEMJ-UHFFFAOYSA-N	193.162	-0.011	0	50	ABAA	
COC(=O)[C@H]1Cc2nnc(CN)n2C1	1772795135	UFYARNCWVDRLJD-YFKPBYRVSA-N	196.210	-0.918	0	50	ABAA	
COC(=O)[C@H](C)S(=O)(=O)O	1711562	WUBCGHWJGKUIDY-VKHMYHEASA-N	168.170	-0.564	0	50	ABAA	
CC(C)(C)NC(=O)C(=O)O	4312753	BPCATNGVUSFCNY-UHFFFAOYSA-N	145.158	-0.014	0	50	ABAA	in-vitro
CN(C)[C@H]1CCS(=O)(=O)C1	4364982	HHOQXOUQXSMWDD-LURJTMIESA-N	163.242	-0.265	0	50	ABAA	
O=C(O)C[C@@]1(C(=O)O)CCC(=O)O1	14444586	FMWCVXXCFOTHGM-SSDOTTSWSA-N	188.135	-0.379	0	50	ABAA	
OCCc1cc[nH]n1	34561946	BWDXTPHVKBEOKV-UHFFFAOYSA-N	112.132	-0.056	0	50	ABAA	in-vitro
NC(=O)[C@@H](O)[C@H](N)CC1CCC1	72232748	UTALHROEBHXMFG-RQJHMYQMSA-N	172.228	-0.650	0	50	ABAA	in-vitro
CNC(=O)C[C@@H](N)C1CC1	129737215	CRFXEZPEWNVDCD-ZCFIWIBFSA-N	142.202	-0.140	0	50	ABAA	
CC(C)N1CCN2C(=O)[C@@H](N)C[C@@H]2C1	521398824	HBGJWZCEJVGKGP-BDAKNGLRSA-N	197.282	-0.361	0	50	ABAA	
O=C1NCCC[C@]12CNCC[C@@H]2O	1857707003	VUSKEERQGQMITH-IONNQARKSA-N	184.239	-0.763	0	50	ABAA	
Cc1c(CN)c(C(=O)O)nn1C	2325899448	FEMDFLLGTZPLBG-UHFFFAOYSA-N	169.184	-0.115	0	50	ABAA	
O=c1ccnc(N2CCOCC2)[nH]1	1281305	KWNBVCKOPJXOIC-UHFFFAOYSA-N	181.195	-0.394	0	50	ABAA	in-vitro
C[S@](=O)CCN	2585631	PGAOVVJJOXMLCQ-ZCFIWIBFSA-N	107.178	-0.676	0	50	ABAA	in-vitro
Nc1nc(N)c(N)c(Cl)n1	40448432	BMCHNFZLERXZBI-UHFFFAOYSA-N	159.580	-0.123	0	50	ABAA	
NNCc1cccnn1	95743198	HIWQCSGVGPQVIX-UHFFFAOYSA-N	124.147	-0.560	0	50	ABAA	
COCc1n[nH]c(=O)n1C	204850479	YBBVPJIMOYCTGM-UHFFFAOYSA-N	143.146	-0.745	0	50	ABAA	
NS(=O)(=O)CC(=O)C(F)(F)F	238856894	XPAHSALTMBBXIV-UHFFFAOYSA-N	191.130	-0.594	0	50	ABAA	in-vitro
CNC(=O)C1CN(CC(F)F)C1	306539047	PQQOKUQKEBXLHG-UHFFFAOYSA-N	178.182	-0.071	0	50	ABAA	
CCOC(=O)CC(N)=O	391160	UVSPVEYCSVXYBB-UHFFFAOYSA-N	131.131	-0.575	0	50	ABAA	in-vitro
O=S1(=O)CC=CC1	1679839	MBDNRNMVTZADMQ-UHFFFAOYSA-N	118.157	-0.029	0	50	ABAA	in-vitro
CNC(=O)c1ccc(=O)[nH]c1	2004530	NBUNJDAKVMXXEF-UHFFFAOYSA-N	152.153	-0.266	0	50	ABAA	in-vitro
NCCCNCC(=O)O	2516943	DHGYLUFLENKZHH-UHFFFAOYSA-N	132.163	-0.991	0	50	ABAA	in-vitro
NC(=S)CCN1CCOCC1	19482144	HFWPEMLLGFFLBR-UHFFFAOYSA-N	174.269	-0.005	0	50	ABAA	
NC(=O)c1ccc(N)cn1	22016785	CSHTYFRLFVBNHB-UHFFFAOYSA-N	137.142	-0.237	0	50	ABAA	in-vitro
C1CN[C@@H]2CC[C@@H]2N1	166796939	YHUBPQNUZGPHRQ-OLQVQODUSA-N	112.176	-0.290	0	50	ABAA	
O=S1(=O)N[C@@H]2[C@H](O)[C@@H]3C[C@H]1[C@@H]2C3	334163872	RTOLTDXLIOHDMG-AZEWMMITSA-N	189.236	-0.943	0	50	ABAA	
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O	154538	BAPRUDZDYCKSOQ-WDSKDSINSA-N	173.168	-0.947	0	50	ABAA	in-man
CC(=O)N1CCC[C@@H](O)C1	33414682	HTFMTRPNNXNQRN-SSDOTTSWSA-N	143.186	-0.010	0	50	ABAA	in-vitro
O=C1CC[C@H](C(=O)O)NC1	39294165	YXHXRACVAHDTEL-RXMQYKEDSA-N	143.142	-0.608	0	50	ABAA	in-vitro
C1C[C@H](Cc2nn[nH]n2)CN1	211900768	WWARKOXYFCMWRR-RXMQYKEDSA-N	153.189	-0.648	0	50	ABAA	
CNC(=O)C(F)(F)[C@@]1(O)CCNC1	1536220699	YJASYVOPNFHQTP-ZCFIWIBFSA-N	194.181	-0.908	0	50	ABAA	
[O-][n+]1ccccn1	1579847	GAJBWMUZVXJIBO-UHFFFAOYSA-N	96.089	-0.285	0	50	ABAA	
NC1=NC(=O)CS1	3860694	HYMJHROUVPWYNQ-UHFFFAOYSA-N	116.145	-0.426	0	50	ABAA	in-vitro
Nc1ccc(S(N)(=O)=O)cc1O	5420557	YIGBNEDFDIDTJU-UHFFFAOYSA-N	188.208	-0.378	0	50	ABAA	in-vitro
CCN[C@H]1COC[C@@H]1O	19093091	VRTZZSCUXBQUET-WDSKDSINSA-N	131.175	-0.644	0	50	ABAA	in-vitro
C[C@@H](Cn1cncn1)Nn1cnnc1	67724043	BSJHVBWWSHOKFC-ZETCQYMHSA-N	193.214	-0.498	0	50	ABAA	
CC(=O)O[C@H]1CCNC1=O	95933660	KBIUKOHCESPDKY-YFKPBYRVSA-N	143.142	-0.562	0	50	ABAA	
CS(=O)(=O)N1CC[C@@H]2O[C@H]2CC1	101083752	FLFFGRLYKLOBNK-BQBZGAKWSA-N	191.252	-0.191	0	50	ABAA	
CCC(CO)(CO)C(=O)O	403181	JVYDLYGCSIHCMR-UHFFFAOYSA-N	148.158	-0.548	0	50	ABAA	in-vitro
O=C(O)c1cc(O)n[nH]1	5114057	FERCTUUKKXAWIL-UHFFFAOYSA-N	128.087	-0.187	0	50	ABAA	in-vitro
C[C@H](O)c1nnc([C@@H](C)O)n1N	15777153	JOXDXBMIJJFJMN-ZXZARUISSA-N	172.188	-0.902	0	50	ABAA	
NCc1nnc(N)s1	20206024	LUHHQBMRYRVCNL-UHFFFAOYSA-N	130.176	-0.421	0	50	ABAA	in-vitro
C[C@H]1C[C@@H](N)CCS1(=O)=O	202836811	HIJDEVKEEJKWST-WDSKDSINSA-N	163.242	-0.089	0	50	ABAA	
CC(=O)NC(N)=S	1683658	IPCRBOOJBPETMF-UHFFFAOYSA-N	118.161	-0.634	0	50	ABAA	in-vitro
CC(=O)N[C@H](CCCCN)C(=O)O	3200634	VEYYWZRYIYDQJM-SSDOTTSWSA-N	188.227	-0.295	0	50	ABAA	endogenous,in-man
C[C@@H](O)CN	4658588	HXKKHQJGJAFBHI-GSVOUGTGSA-N	75.111	-0.674	0	50	ABAA	endogenous,in-man
Nc1cncc(N)n1	32183425	GYRUCENCQMAGLO-UHFFFAOYSA-N	110.120	-0.359	0	50	ABAA	in-vitro
O=C1CC[C@H]1CO	39250871	SWWZYFVOUUTMPJ-BYPYZUCNSA-N	100.117	-0.042	0	50	ABAA	
Nc1nnns1	60037804	NFSGFYBDMKUQJA-UHFFFAOYSA-N	102.122	-0.485	0	50	ABAA	in-vitro
O=C(O)C[C@@H]1COCCO1	62153217	FWFUSMMVFVVERM-RXMQYKEDSA-N	146.142	-0.124	0	50	ABAA	in-vitro
C[C@@]1(C(=O)O)COCCN1	84308092	SHCBJTXLTBRKHM-LURJTMIESA-N	145.158	-0.551	0	50	ABAA	
OC[C@@]12CNC[C@@H]1C2	95644193	SEHVUORORNIEOB-NTSWFWBYSA-N	113.160	-0.412	0	50	ABAA	in-vitro
CS(=O)(=O)n1cc(N)cn1	116802154	PDEMILZYVWBCCO-UHFFFAOYSA-N	161.186	-0.727	0	50	ABAA	
NC[C@H]1OB(O)c2ccccc21	197331496	CIBFETVOAAGXSK-MRVPVSSYSA-N	162.985	-0.596	0	50	ABAA	in-vitro
OC[C@H]1Cn2ccnc2CO1	218337169	RCJCMJGBSTUODK-ZCFIWIBFSA-N	154.169	-0.226	0	50	ABAA	
Oc1cc(O)nc(C2CNC2)n1	685944698	QZSFAGOJWGXONW-UHFFFAOYSA-N	167.168	-0.425	0	50	ABAA	
O=C1O[C@@H]2C(=O)NC[C@H]2O1	1535644460	IYWNBOHWXSVOCE-GBXIJSLDSA-N	143.098	-0.980	0	50	ABAA	
CN1C(=O)CCO[C@H]2CNC[C@@H]21	1800410768	ZYGBSYWPDXUSIA-BQBZGAKWSA-N	170.212	-0.795	0	50	ABAA	
[O-][n+]1ccccc1CCO	525427	DNLHXYAXOACXKW-UHFFFAOYSA-N	139.154	-0.145	0	50	ABAA	biogenic
O=C(O)CN1CCCC1=O	4204933	JGPIWNNFLKDTSR-UHFFFAOYSA-N	143.142	-0.307	0	50	ABAA	biogenic,in-vitro
NCCCP(=O)(O)O	19737048	GSZQTIFGANBTNF-UHFFFAOYSA-N	139.091	-0.487	0	50	ABAA	in-vivo,metabolite
N[C@@H]1COCC[C@@H]1O	82411712	KUCSFTQJADYIQH-UHNVWZDZSA-N	117.148	-0.905	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CCN[C@@H]1C(=O)O	169794986	NAUCURGOLKRMOT-RITPCOANSA-N	187.195	-0.388	0	50	ABAA	
NC[C@@H](CO)[C@@H]1CCOC1	170615503	PBEPRRARHQGPBD-RQJHMYQMSA-N	145.202	-0.410	0	50	ABAA	in-vitro
O=C(O)CC1=CC[C@@H](C(=O)O)N1	643935033	CGXBUFUBIMODRP-YFKPBYRVSA-N	171.152	-0.209	0	50	ABAA	
NS(=O)(=O)C1(C(=O)O)CCCC1	1554770575	CDSLOFTVRAVHTO-UHFFFAOYSA-N	193.224	-0.328	0	50	ABAA	
OCCCn1cnnc1	2513899	PSFQZUIYYGSLQU-UHFFFAOYSA-N	127.147	-0.340	0	50	ABAA	in-vitro
NCCCC[C@H](N)CC(=O)O	2575736	PJDINCOFOROBQW-LURJTMIESA-N	160.217	-0.083	0	50	ABAA	in-vitro
C[C@H]1CN1	6037846	OZDGMOYKSFPLSE-VKHMYHEASA-N	57.096	-0.022	0	50	ABAA	in-vitro
C[C@H](O)CN1CCOCC1	19943449	YAXQOLYGKLGQKA-ZETCQYMHSA-N	145.202	-0.301	0	50	ABAA	in-vitro
Cc1noc(N)n1	32625168	LGNNZKURGCOEJY-UHFFFAOYSA-N	99.093	-0.040	0	50	ABAA	in-vitro
C[C@@H](CN1CCN(C)CC1)C(=O)O	35759285	PXIPVDJAXDUQCH-QMMMGPOBSA-N	186.255	-0.046	0	50	ABAA	
C[C@H]1CC(=O)NCCN1	39120606	BJPCEVKBOAXMAH-YFKPBYRVSA-N	128.175	-0.516	0	50	ABAA	in-vitro
CCOC(=O)C1=NNC(=O)CC1	70451419	SPFGDKHPRVYLNM-UHFFFAOYSA-N	170.168	-0.185	0	50	ABAA	
N=C(O)[C@@H]1C[C@@H](O)CN1	82068168	OJSXAYGYRGXDSQ-DMTCNVIQSA-N	130.147	-0.756	0	50	ABAA	biogenic,in-vitro
COC(=O)[C@@H]1CCNC(=O)C1	83749484	BIESXMIFDWYKTQ-RXMQYKEDSA-N	157.169	-0.314	0	50	ABAA	in-vitro
CN1CCc2c(nc(N)[nH]c2=O)C1	95117625	CRCOJWCCBREIHC-UHFFFAOYSA-N	180.211	-0.660	0	50	ABAA	
C[C@H]1CNC(=O)CO1	95634895	SKUDAELDAIZDDT-BYPYZUCNSA-N	115.132	-0.479	0	50	ABAA	in-vitro
Nc1cncnc1C=O	116890162	GOGDNARFCDCXQY-UHFFFAOYSA-N	123.115	-0.129	0	50	ABAA	
CN1C(=O)CC[C@]1(C)C(N)=O	218775905	FJYXQHJVIXPRFF-SSDOTTSWSA-N	156.185	-0.517	0	50	ABAA	
N[C@@H](C1CCC1)C1(O)COC1	958528628	XLEQKNFIWSEQNB-ZETCQYMHSA-N	157.213	-0.125	0	50	ABAA	
NC[C@H]1CC[C@H](C(=O)O)CO1	1857787077	DOUGGARWNOAFBW-NTSWFWBYSA-N	159.185	-0.175	0	50	ABAA	
CN[C@@]1(C)CCS(=O)(=O)C1	3866151	BCKXDHUGBHITAS-LURJTMIESA-N	163.242	-0.217	0	50	ABAA	in-vitro
S=C1NCCCN1	6661066	NVHNGVXBCWYLFA-UHFFFAOYSA-N	116.189	-0.146	0	50	ABAA	
CCOC(=O)c1nc(N)n[nH]1	18168376	MLVNUTAJXZZPCJ-UHFFFAOYSA-N	156.145	-0.436	0	50	ABAA	in-vitro
C[C@H](/C=C/C(=O)O)C(=O)C(=O)O	79052309	AZAMSTQBPOVYAK-FSSWKIGTSA-N	172.136	-0.083	0	50	ABAA	
Nc1ncnn2ccnc12	82410914	UPNQEWDYUUWWGH-UHFFFAOYSA-N	135.130	-0.294	0	50	ABAA	in-vitro
C1CN([C@H]2CCOC2)CCN1	90397024	MATFCJCLWXMWKB-QMMMGPOBSA-N	156.229	-0.320	0	50	ABAA	in-vitro
CCC1=NC(=O)CC(=O)N1	100648725	OPHDLZVKBSREQV-UHFFFAOYSA-N	140.142	-0.159	0	50	ABAA	
O=C1[C@@H]2C[C@H]3[C@@H]1[C@@]3(C(=O)O)[C@@H]2C(=O)O	101020704	LRPLHIVHFSPAAZ-DSYKXORRSA-N	196.158	-0.393	0	50	ABAA	
Cc1cc(O)nc(N2CC(N)C2)n1	757175547	JFFIETWCJALSJU-UHFFFAOYSA-N	180.211	-0.362	0	50	ABAA	
CC(=O)NCC[S@](C)=O	281148	FUAGVWWHSHFIRL-SECBINFHSA-N	149.215	-0.499	0	50	ABAA	
NC(=O)C1(N)CCCC1	2383265	YGVGITVCEHRBDK-UHFFFAOYSA-N	128.175	-0.257	0	50	ABAA	in-vitro
COC(=O)C1(O)CC1	2389349	KPJWVJURYXOHOO-UHFFFAOYSA-N	116.116	-0.316	0	50	ABAA	in-vitro
O=C1CSCCN1	4137257	HBDDRESWUAFAHY-UHFFFAOYSA-N	117.173	-0.151	0	50	ABAA	in-vitro
NNc1cccc(S(N)(=O)=O)c1	34382089	QWQDXEPJHSJIQN-UHFFFAOYSA-N	187.224	-0.380	0	50	ABAA	in-vitro
O=C1CCNC[C@H]2CCCN12	35270183	AKLGFFJQGYPBOC-SSDOTTSWSA-N	154.213	-0.029	0	50	ABAA	in-vitro
N[C@H](C(=O)O)[C@H]1CCCCN1	39058056	ORPZZYZKWRXDCT-RITPCOANSA-N	158.201	-0.460	0	50	ABAA	in-vitro
CN1CCC[C@H](CN)C1=O	67425130	UEIHATGUQHHREV-ZCFIWIBFSA-N	142.202	-0.187	0	50	ABAA	in-vitro
CC[C@@H]1CN([C@H](C)C(N)=O)CCO1	252455782	YCKFZAGWFMGPKC-HTQZYQBOSA-N	186.255	-0.029	0	50	ABAA	
N[C@@H]1CCNC(=O)C1	16697989	SLZBOFGNZPNOOK-SCSAIBSYSA-N	114.148	-0.776	0	50	ABAA	in-vitro
CO[C@H]1COCC[C@H]1N	36305618	OHVYRLNUMZHWIK-RITPCOANSA-N	131.175	-0.251	0	50	ABAA	in-vitro
COC(=O)c1cc(=O)c(O)c[nH]1	39058759	ANZJSWOJXMSXEY-UHFFFAOYSA-N	169.136	-0.133	0	50	ABAA	in-vitro
NNc1ncc(F)c(=O)[nH]1	87879892	WSNFLXFSGXIOOI-UHFFFAOYSA-N	144.109	-0.805	0	50	ABAA	
O=C(O)CN1CC=CC1	113215262	SUALTSJMRPHAQH-UHFFFAOYSA-N	127.143	-0.057	0	50	ABAA	
O=c1[nH][nH]c2c(c1=O)CCC2	238625643	RSJKYGKPDVTTGW-UHFFFAOYSA-N	152.153	-0.448	0	50	ABAA	
C[C@H](O)Cn1cnc(N)c1	685951170	NSVIRIIJMJEJIX-YFKPBYRVSA-N	141.174	-0.154	0	50	ABAA	
CC1(C)NC[C@@H]1O	953116667	LIKWVCWXVKHDSZ-BYPYZUCNSA-N	101.149	-0.271	0	50	ABAA	
NS(=O)(=O)CC[C@H]1COCCO1	1772715644	CPYBYQOBYNQYJW-LURJTMIESA-N	195.240	-0.920	0	50	ABAA	
COC(=O)[C@@H](N)CCc1cn[nH]c1	1772717380	XIAIWUKINHXWFH-ZETCQYMHSA-N	183.211	-0.157	0	50	ABAA	
CNC(C)=O	1587576	OHLUUHNLEMFGTQ-UHFFFAOYSA-N	73.095	-0.248	0	50	ABAA	in-vitro
NC(=O)C1CC1	1594556	AIMMVWOEOZMVMS-UHFFFAOYSA-N	85.106	-0.118	0	50	ABAA	in-vitro
OCC1OCCO1	1640035	ZAGUSKAXELYWCE-UHFFFAOYSA-N	104.105	-0.648	0	50	ABAA	in-vitro
Cn1c[n+](C)cn1	3051651	YCZMJCPHRGBGCR-UHFFFAOYSA-N	98.129	-0.755	0	50	ABAA	in-vitro
O=c1[nH]cncc1F	8652435	NBAHQCCWEKHGTD-UHFFFAOYSA-N	114.079	-0.091	0	50	ABAA	
COC(=O)[C@H]1CCN1	13375222	CHNOQXRIMCFHKZ-SCSAIBSYSA-N	115.132	-0.479	0	50	ABAA	in-vitro
CN[C@H](C)CCO	19092113	HNNZBZKURNBXOO-RXMQYKEDSA-N	103.165	-0.023	0	50	ABAA	in-vitro
NCCF	44280651	FURHRJBOFNDYTG-UHFFFAOYSA-N	63.075	-0.085	0	50	ABAA	in-vitro
C[C@@H]1C(=O)COC1=O	96061907	AWGPWASAORSKKR-GSVOUGTGSA-N	114.100	-0.252	0	50	ABAA	
COC(=O)[C@@H](N)[C@@](C)(O)C(F)F	238370641	YMQYENYLWGCKGD-AWFVSMACSA-N	183.154	-0.497	0	50	ABAA	
COC(=O)c1nnc(CCN)s1	257891144	NKKIJHQMUXDACR-UHFFFAOYSA-N	187.224	-0.174	0	50	ABAA	
C[C@H](C(N)=O)N1C[C@H]2CN(C)C[C@@H]2C1	705626379	PYWAYCWAMGOWRO-IWSPIJDZSA-N	197.282	-0.646	0	50	ABAA	
COC[C@H](N)[C@]1(O)CCOC1	958527676	DMHTWWHAODYEQD-BQBZGAKWSA-N	161.201	-0.889	0	50	ABAA	
N[C@H](C1CCC1)C1(O)CNC1	958527938	ISEHDUGSFKZTBT-SSDOTTSWSA-N	156.229	-0.552	0	50	ABAA	
O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)C1	1728797	CJSMOECOKYPHSC-WHFBIAKZSA-N	172.136	-0.249	0	50	ABAA	in-vitro
CCOC(=O)[C@@H](N)CCCN	2556636	OTXKQKKLEDBPAD-LURJTMIESA-N	160.217	-0.384	0	50	ABAA	
O=c1[nH]c2nc(Cl)nc-2c(O)[nH]1	4430890	OZPCWWUKRLUQSS-UHFFFAOYSA-N	186.558	-0.043	0	50	ABAA	endogenous,in-man
CCC1(N)CNC1	39117983	RVNJQVUOPVMKCW-UHFFFAOYSA-N	100.165	-0.303	0	50	ABAA	
NCCOCCn1ccnn1	169726450	UQBKTEVGUUMKTL-UHFFFAOYSA-N	156.189	-0.747	0	50	ABAA	
NC(=O)[C@@H]1CNCC12CC2	236255940	QQQRRETVDYCBEG-YFKPBYRVSA-N	140.186	-0.529	0	50	ABAA	
Cc1nnc2n1C[C@H](CN)C2	238522645	HHYLGCUCBJUVSF-LURJTMIESA-N	152.201	-0.282	0	50	ABAA	
NCC1(O)CC(C(=O)O)C1	1857778126	GADQMLABNILMSD-UHFFFAOYSA-N	145.158	-0.829	0	50	ABAA	
CO[C@@H]1CNCC[C@@]1(OC)C(=O)O	1857782223	WDKWVWOHSYTOPC-SVRRBLITSA-N	189.211	-0.536	0	50	ABAA	
COC(=O)c1nnc(=N)[nH]c1C	2325822466	ZAAMUHJHTYXAJE-UHFFFAOYSA-N	168.156	-0.621	0	50	ABAA	
Nc1ncnc(N2CCOCC2)c1N	238081	CSTASUYICDQHEG-UHFFFAOYSA-N	195.226	-0.522	0	50	ABAA	
O=C(O)CC[C@@H](O)C(=O)O	402968	HWXBTNAVRSUOJR-GSVOUGTGSA-N	148.114	-0.703	0	50	ABAA	endogenous,in-man
NCC(=O)N1CCCCC1	796517	MVQXQAOYDOPPEQ-UHFFFAOYSA-N	142.202	-0.042	0	50	ABAA	biogenic,in-vitro
C[C@H](N)C(=O)N1CCOCC1	11957361	SLVJYKCZTXDMFR-LURJTMIESA-N	158.201	-0.808	0	50	ABAA	in-vitro
Nc1cnn(CCO)c1N	21301307	KDBUTNSQYYLYOY-UHFFFAOYSA-N	142.162	-0.960	0	50	ABAA	
O=C1NCC[C@]12CCCNC2	23508759	KIMWNWBXVWTJDT-QMMMGPOBSA-N	154.213	-0.124	0	50	ABAA	in-vitro
Oc1n[nH]c2c1CCNCC2	28603460	WUOZWHQSSQVLPW-UHFFFAOYSA-N	153.185	-0.197	0	50	ABAA	
N[C@@H]1CCCN(C2COC2)C1	71791880	FECUYKSSLLPDLH-SSDOTTSWSA-N	156.229	-0.192	0	50	ABAA	in-vitro
COC(=O)C(C)(C)[N@]1C[C@H]1C(N)=O	1857524877	KDUDNOIYTNFAET-XUOSJQGZSA-N	186.211	-0.893	0	50	ABAA	
COC(=O)[C@@H](N)CCCCN	1730675	KPNBUPJZFJCCIQ-LURJTMIESA-N	160.217	-0.384	0	50	ABAA	in-vitro
CN(C)CCC(=N)N	4203415	LIYWOKKWHOKFBA-UHFFFAOYSA-N	115.180	-0.126	0	50	ABAA	in-vitro
CCc1cnc(N)[nH]c1=O	5115181	DCUFUGSWZRCRIH-UHFFFAOYSA-N	139.158	-0.086	0	50	ABAA	in-vitro
NC(=S)N[C@H]1CCS(=O)(=O)C1	13658165	ZKQAFLPPDHWQCK-BYPYZUCNSA-N	194.281	-0.993	0	50	ABAA	
CC1(C)NC[C@H]1N	34179189	ZCEXCGGKCZIFOF-SCSAIBSYSA-N	100.165	-0.305	0	50	ABAA	
O=C1CCNC[C@@H]2CCCN12	35270185	AKLGFFJQGYPBOC-ZETCQYMHSA-N	154.213	-0.029	0	50	ABAA	in-vitro
CCn1c(C)n[nH]c1=O	39188960	GROINEYGPPQQDZ-UHFFFAOYSA-N	127.147	-0.100	0	50	ABAA	in-vitro
CCOC(=O)C1[C@@H]2C(=O)NC(=O)[C@@H]12	201508975	VXTLKMOCUGGNJJ-QWWZWVQMSA-N	183.163	-0.932	0	50	ABAA	
C[C@@H]1CN(C(=O)C(=O)O)C[C@@H](C)N1	225475959	VGPTVDJENDPBES-PHDIDXHHSA-N	186.211	-0.720	0	50	ABAA	
O=N[N+](=O)[O-]	256080754	LZDSILRDTDCIQT-UHFFFAOYSA-N	76.011	-0.056	0	50	ABAA	in-vitro
O=c1nc(O)n(Cl)c(=O)n1Cl	4217607	CEJLBZWIKQJOAT-UHFFFAOYSA-N	197.965	-0.886	0	50	ABAA	in-man
CCOC(=O)[C@H](N)c1nccn1C	15443020	FKBADDXIMYOKFU-ZCFIWIBFSA-N	183.211	-0.017	0	50	ABAA	in-vitro
COC(=O)[C@H]1COCCN1	26894977	VVYXIRKYWOEDRA-RXMQYKEDSA-N	145.158	-0.852	0	50	ABAA	in-vitro
CN1C(=O)N[C@@]2(CCCNC2)C1=O	40449896	QUKRRTZZHVJTSF-MRVPVSSYSA-N	183.211	-0.710	0	50	ABAA	
NCC1CCS(=O)(=O)CC1	42332834	PYWSWTFWUWSPKT-UHFFFAOYSA-N	163.242	-0.230	0	50	ABAA	in-vitro
Cc1nccnc1OC[C@H](O)CO	71773115	ADCWCQDKAHGGGY-SSDOTTSWSA-N	184.195	-0.483	0	50	ABAA	
O[C@@H]1C[C@@H]2CC[C@@H]1N2	114017120	XBZJFFHSLIVHCZ-HCWXCVPCSA-N	113.160	-0.128	0	50	ABAA	
CN1C[C@@H]2NCCO[C@H]2C1	200486546	HBQXTZXLQBSTCJ-BQBZGAKWSA-N	142.202	-0.711	0	50	ABAA	
CC1([C@H](N)C(=O)O)COC1	238178623	QPPGRHORBRRJSX-SCSAIBSYSA-N	145.158	-0.565	0	50	ABAA	in-vitro
N[C@@H](Cc1cc(O)ncn1)C(=O)O	238608778	LMKVAFXOGILNGT-YFKPBYRVSA-N	183.167	-0.863	0	50	ABAA	
NCc1nn2c(c1C(=O)O)CCC2	1857778156	HSNIPFUEECULKQ-UHFFFAOYSA-N	181.195	-0.014	0	50	ABAA	
NC1CCS(=O)(=O)CC1	1698092	KZKYCKOUODFYBV-UHFFFAOYSA-N	149.215	-0.478	0	50	ABAA	in-vitro
O=C(O)CCS(=O)CCC(=O)O	2484656	UXDHDPFGSDSRPS-UHFFFAOYSA-N	194.208	-0.316	0	50	ABAA	
NC(=S)CN1CCCC1=O	4170726	XKTLQMLVNPHALN-UHFFFAOYSA-N	158.226	-0.105	0	50	ABAA	
NC[C@H]1CCNC1	4682894	OQCUGPQOZNYIMV-RXMQYKEDSA-N	100.165	-0.445	0	50	ABAA	
COC(=O)c1n[nH]c2c1CNCC2	35931767	JUNPOZIIIIIMGD-UHFFFAOYSA-N	181.195	-0.158	0	50	ABAA	in-vitro
NCCNCC1CC1	37712837	LJGMFMZLKFEDGU-UHFFFAOYSA-N	114.192	-0.055	0	50	ABAA	
COC(=O)[C@@H]1CNC[C@H](O)C1	40845039	ZAUFCVXOKIPCKG-NTSWFWBYSA-N	159.185	-0.870	0	50	ABAA	
O=C1NCCO[C@@H]2CCCN[C@@H]12	584883392	WDTACVPORBBWHF-RNFRBKRXSA-N	170.212	-0.747	0	50	ABAA	
CCN1CC(=O)CC(=O)C1	725244313	RPIMJRDIWXRIHA-UHFFFAOYSA-N	141.170	-0.150	0	50	ABAA	
Nc1cncc2c1CCNC2=O	1772717647	UMDDASRTMXZFEY-UHFFFAOYSA-N	163.180	-0.050	0	50	ABAA	
CCOC(=O)C(N)=O	1679740	RZMZBHSKPLVQCP-UHFFFAOYSA-N	117.104	-0.965	0	50	ABAA	
COC(=O)[C@H]1CO1	2564776	YKNYRRVISWJDSR-GSVOUGTGSA-N	102.089	-0.442	0	50	ABAA	in-vitro
C[C@@H]1CNCCO1	4748462	LQMMFVPUIVBYII-RXMQYKEDSA-N	101.149	-0.005	0	50	ABAA	in-vitro
C[C@@H]1CNCC(=O)N1C	84425996	ILWSUADBJSOIGH-RXMQYKEDSA-N	128.175	-0.564	0	50	ABAA	in-vitro
CN1CCN(C)[C@H](C(=O)O)C1	95202020	LPYACEXPSBVYAC-LURJTMIESA-N	158.201	-0.683	0	50	ABAA	in-vitro
CN1C(=O)[C@H]2[C@@H]3[C@H]4C[C@H]2[C@@H](O)[C@H]4O[C@H]31	238923882	PZJMCWGFKRJURZ-CVEKOKATSA-N	195.218	-0.574	0	50	ABAA	
CNC(=O)[C@H](c1cncn1C)N(C)C	1256486638	RJLTZQBVHGMVIX-QMMMGPOBSA-N	196.254	-0.231	0	50	ABAA	
Nc1nc(N)c2cn[nH]c2n1	1581323	NXSAXOJMBFFHSG-UHFFFAOYSA-N	150.145	-0.483	0	50	ABAA	in-vitro
CCOC(=O)CNC(=O)OC	1668642	LNYUJLIYAHJNNO-UHFFFAOYSA-N	161.157	-0.095	0	50	ABAA	
CCS(=O)(=O)CCO	1690290	LJNDRJPZYNGSKZ-UHFFFAOYSA-N	138.188	-0.587	0	50	ABAA	
O=C1OC[C@@H](CO)O1	2044155	JFMGYULNQJPJCY-GSVOUGTGSA-N	118.088	-0.486	0	50	ABAA	in-vitro
N[C@@H](C[C@@H](F)C(=O)O)C(=O)O	2169444	JPSHPWJJSVEEAX-GBXIJSLDSA-N	165.120	-0.789	0	50	ABAA	in-vitro
NC(=O)c1cccnc1C(=O)O	2566950	CGDAWEVRGAIHJH-UHFFFAOYSA-N	166.136	-0.121	0	50	ABAA	in-vitro
O=C1CCOCCO1	3650456	AOLNDUQWRUPYGE-UHFFFAOYSA-N	116.116	-0.050	0	50	ABAA	in-vitro
N[C@@H](C(=O)O)C1CC1	4204159	BUSBCPMSNBMUMT-SCSAIBSYSA-N	115.132	-0.192	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CC[C@@H](O)CN1	5134644	RKEYKDXXZCICFZ-UHNVWZDZSA-N	145.158	-0.816	0	50	ABAA	endogenous,in-man
CC(N)=O	8034818	DLFVBJFMPXGRIB-UHFFFAOYSA-N	59.068	-0.508	0	50	ABAA	endogenous,in-man
Cc1nc(N)cc(=O)[nH]1	18077157	MVHONLHZERWNRF-UHFFFAOYSA-N	125.131	-0.339	0	50	ABAA	in-vitro
CN(C)c1cn[nH]c(=O)c1	19093011	OIRCIIVBXVVCCE-UHFFFAOYSA-N	139.158	-0.164	0	50	ABAA	in-vitro
CCOC(=O)[C@@H]1CCON1	39087541	HMZIYRDMQHXMAF-YFKPBYRVSA-N	145.158	-0.157	0	50	ABAA	
Nc1cc(N2CCOCC2)ncn1	39641292	XQOJWZMBGGYWCA-UHFFFAOYSA-N	180.211	-0.105	0	50	ABAA	in-vitro
CN1C[C@H]2NC[C@@H]2C1	84238022	VQUMPQLXULUHIT-PHDIDXHHSA-N	112.176	-0.480	0	50	ABAA	
O=C(O)C1C[C@@H](O)C[C@H](O)C1	95100092	JOIXGDNGAXHWPO-PHDIDXHHSA-N	160.169	-0.407	0	50	ABAA	
CN1C(=O)COCC12CCNCC2	144283851	HWZIQAVDDJFHTF-UHFFFAOYSA-N	184.239	-0.403	0	50	ABAA	
COC(=O)C1(CN)COC1	215466302	ZXLNYJBDYHECQO-UHFFFAOYSA-N	145.158	-0.865	0	50	ABAA	
O=C(O)C12C3C4C1C1C2C3C41C(=O)O	272045	JFKXMJUMOJJTCQ-UHFFFAOYSA-N	192.170	-0.106	0	50	ABAA	in-vitro
NCCCNCCCNCCCN	1656877	ZAXCZCOUDLENMH-UHFFFAOYSA-N	188.319	-0.747	0	50	ABAA	in-vitro
S=C1N=CN[C@@H]2N=CN[C@H]12	33487691	GLYGRBPLZURLDD-IMJSIDKUSA-N	154.198	-0.729	0	50	ABAA	in-vitro
O=C1C[C@H](N2CCCCC2)C(=O)N1	100783842	NAMHFEIQLBPVSS-ZETCQYMHSA-N	182.223	-0.113	0	50	ABAA	
CC(C)C(=O)N1CCC(=O)N1	675070231	SOMWWVHDVBRUFK-UHFFFAOYSA-N	156.185	-0.094	0	50	ABAA	
CC1(C)CC(=O)NC[C@H]1O	1535542724	RKQWNIKXFZTBBB-RXMQYKEDSA-N	143.186	-0.107	0	50	ABAA	
O=S1(=O)CC2(CC2)CN1	1772717176	CZPQVYXHNGVTFX-UHFFFAOYSA-N	147.199	-0.300	0	50	ABAA	
CC[C@H]1COCC(=O)N1	19092462	CXYFOAYSBFEKMT-YFKPBYRVSA-N	129.159	-0.089	0	50	ABAA	in-vitro
CN1CN(C)CN(C)C1	19321200	DPMZXMBOYHBELT-UHFFFAOYSA-N	129.207	-0.332	0	50	ABAA	
NC[C@H]1CNC(=O)C1	20418148	TXFBWVRKVAEOPA-BYPYZUCNSA-N	114.148	-0.919	0	50	ABAA	in-vitro
OCc1ccnnc1	39597033	GXWAGVFGTPTYAO-UHFFFAOYSA-N	110.116	-0.031	0	50	ABAA	in-vitro
OC[C@H]1CC[C@@H]1O	147085776	VSYWGNKHUGJYOX-UHNVWZDZSA-N	102.133	-0.250	0	50	ABAA	
OCC1(CO)CCCNC1	166658415	HTTBCEVOEMVRBI-UHFFFAOYSA-N	145.202	-0.659	0	50	ABAA	
CCOC(=O)[C@@H]1[C@H]2C(=O)NC(=O)[C@H]21	260302450	VXTLKMOCUGGNJJ-SCDXWVJYSA-N	183.163	-0.932	0	50	ABAA	
NNS(=O)(=O)c1ccccc1	154607	VJRITMATACIYAF-UHFFFAOYSA-N	172.209	-0.161	0	50	ABAA	in-vitro
Cn1cnc2ncnc(N)c21	901320	HCGHYQLFMPXSDU-UHFFFAOYSA-N	149.157	-0.055	0	50	ABAA	endogenous,in-man
O=C1OC[C@H](CO)O1	1690284	JFMGYULNQJPJCY-VKHMYHEASA-N	118.088	-0.486	0	50	ABAA	in-vitro
C[C@@H]1NC[C@H]1O	34625759	QIFJASJJDSEUFV-IUYQGCFVSA-N	87.122	-0.661	0	50	ABAA	in-vitro
O=C(O)C1[C@@H]2CNC[C@@H]12	100764941	QWFCVBMSMZUVFU-QWWZWVQMSA-N	127.143	-0.464	0	50	ABAA	
N[C@]1(C(=O)O)CC[C@@H]2[C@H](C(=O)O)[C@H]21	113354712	VTAARTQTOOYTES-ORKRIWSOSA-N	185.179	-0.491	0	50	ABAA	in-vitro
COC(=O)[C@@H]1C[C@H]2COC[C@@H](C1)N2	242688255	VMCYUBHBCOMWSN-RNLVFQAGSA-N	185.223	-0.074	0	50	ABAA	
C=CC(=O)N1CCC[C@@](O)(C(=O)O)C1	307597951	ONZYOANYKCRVJN-VIFPVBQESA-N	199.206	-0.390	0	50	ABAA	
Cc1cc2[nH]c(=O)ncn2n1	675050529	MSDSFFQLMFVVPT-UHFFFAOYSA-N	150.141	-0.274	0	50	ABAA	
NC(=O)[C@@H]1C[C@@H]2C[C@@H](N)[C@@H]2C1	685950696	WCGBIUIMRVFXAR-DBRKOABJSA-N	154.213	-0.155	0	50	ABAA	
CCn1cnc2c(=O)[nH]c(N)nc21	402887	WDOYBEPLTCFIRQ-UHFFFAOYSA-N	179.183	-0.278	0	50	ABAA	in-vitro
COC(=O)CC(N)CC(=O)OC	1702536	PXJFLUYRGQUUIN-UHFFFAOYSA-N	175.184	-0.560	0	50	ABAA	in-vitro
O=C([C@H]1CCCN1)N1CCOCC1	4298630	PKXDNQMIUVUJGQ-MRVPVSSYSA-N	184.239	-0.403	0	50	ABAA	in-vitro
C[C@@H]1OC[C@H]2[C@H](O)O[C@@H]2O1	4775935	HVGBEBYOOBYQKK-MOJAZDJTSA-N	146.142	-0.330	0	50	ABAA	
CN1CCN(CCC(=O)O)CC1	19362216	JSHLMMUXJIDENZ-UHFFFAOYSA-N	172.228	-0.292	0	50	ABAA	in-vitro
C[C@@H](O)CN1CCOCC1	19943445	YAXQOLYGKLGQKA-SSDOTTSWSA-N	145.202	-0.301	0	50	ABAA	in-vitro
NC(=O)c1nn(CC(F)F)cc1N	229727801	WBWDKDUFPGEVTG-UHFFFAOYSA-N	190.153	-0.171	0	50	ABAA	
C[C@@]12CNC[C@H]1COC(=O)N2	407947241	VAFFEBCKJYJLEZ-CAHLUQPWSA-N	156.185	-0.296	0	50	ABAA	
C=CC(=O)N[C@H]1C(=O)NCC1(C)C	863970141	BEBYLAPLOZMSAC-ZETCQYMHSA-N	182.223	-0.187	0	50	ABAA	
COC1(C(F)(F)C(=O)O)CNC1	1772799666	AJHDYLLQAJGVQB-UHFFFAOYSA-N	181.138	-0.305	0	50	ABAA	
C[C@@](O)(CC(=O)O)C(=O)O	389528	XFTRTWQBIOMVPK-RXMQYKEDSA-N	148.114	-0.703	0	50	ABAA	in-man,metabolite
CC1(C)OCC(N)(CO)CO1	1702434	FZKNPLIAARFREX-UHFFFAOYSA-N	161.201	-0.541	0	50	ABAA	in-vitro
CNC(=O)[C@H]1CCCN1	2526311	URHXQSTYLJNJMT-RXMQYKEDSA-N	128.175	-0.516	0	50	ABAA	in-vitro
O=S1(=O)CC[C@H](O)C1	3865986	AMXKVIWWXBYXRS-BYPYZUCNSA-N	136.172	-0.834	0	50	ABAA	in-vitro
COC(=O)[C@@H](O)OC	6661713	OVJJVYHDJVQFSF-VKHMYHEASA-N	120.104	-0.876	0	50	ABAA	
O=[N+]([O-])Nn1cnnc1	15767158	JCKJLFCLEVXHNE-UHFFFAOYSA-N	129.079	-0.987	0	50	ABAA	
O[C@H]1CCONC1	223525896	PQZDVIDTPXBOCJ-BYPYZUCNSA-N	103.121	-0.728	0	50	ABAA	
C[C@@]12CNC[C@@H]1COC(=O)N2	407947243	VAFFEBCKJYJLEZ-IYSWYEEDSA-N	156.185	-0.296	0	50	ABAA	
C[C@H]1NC(=O)[C@@H](C)NC1=O	39527	WWISPHBAYBECQZ-QWWZWVQMSA-N	142.158	-0.991	0	50	ABAA	biogenic,in-vitro
O=C(O)c1cc[nH]c(=O)n1	1690468	OEPPJKDEBZBNNG-UHFFFAOYSA-N	140.098	-0.532	0	50	ABAA	in-vitro
C[C@H]1CC(=O)NC1=O	2035036	KAJJUFUPJGVIFJ-VKHMYHEASA-N	113.116	-0.331	0	50	ABAA	in-vitro
N[C@H](C(=O)O)C1CCOCC1	4202593	XLZJPHKIECMDPG-LURJTMIESA-N	159.185	-0.175	0	50	ABAA	in-vitro
COC(=O)C1(N)CC1	53057107	CSHMCEYIMFSLSS-UHFFFAOYSA-N	115.132	-0.349	0	50	ABAA	in-vitro
CN(C)CCc1noc(CCN)n1	82877132	PUBRILYSFHJJBH-UHFFFAOYSA-N	184.243	-0.325	0	50	ABAA	
O=C1N[C@H]2C[C@@H](N1)[C@H]1OC[C@H]2O1	100714896	AFMKACACFIZCMT-KCDKBNATSA-N	170.168	-0.818	0	50	ABAA	
COC(=O)c1nnc(CN)s1	257887210	MSBKWXVXKPVRPA-UHFFFAOYSA-N	173.197	-0.217	0	50	ABAA	
NCCc1cc[nH]n1	1028	JXDFEQONERDKSS-UHFFFAOYSA-N	111.148	-0.089	0	50	ABAA	world
N[C@H]1CSC[C@H]1O	1204690	LNYNSKJTNYTLNL-IUYQGCFVSA-N	119.189	-0.579	0	50	ABAA	in-vitro
OCP(CO)CO	1491944	JMXMXKRNIYCNRV-UHFFFAOYSA-N	124.076	-0.682	0	50	ABAA	
N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1	2004213	YFYNOWXBIBKGHB-FBCQKBJTSA-N	173.168	-0.347	0	50	ABAA	in-vitro
CC(C)(CN)CO	2527950	FNVOFDGAASRDQY-UHFFFAOYSA-N	103.165	-0.036	0	50	ABAA	in-vitro
O=C(O)C1(O)CC1	2539397	GQXURJDNDYACGE-UHFFFAOYSA-N	102.089	-0.404	0	50	ABAA	in-vitro
NNc1ncccn1	17748851	QDGHXQFTWKRQTG-UHFFFAOYSA-N	110.120	-0.238	0	50	ABAA	in-vitro
CN(C)[C@@H]1CCNC1	20216224	AVAWMINJNRAQFS-ZCFIWIBFSA-N	114.192	-0.090	0	50	ABAA	in-vitro
COC(=O)c1cnc(OC)nc1O	21658123	PDIBNDPOAJDTLD-UHFFFAOYSA-N	184.151	-0.023	0	50	ABAA	
COCC(=O)N1CCC[C@H]1C(=O)O	21965251	FWRWEUVVHSNRGE-LURJTMIESA-N	187.195	-0.292	0	50	ABAA	
COC(=O)[C@H]1C[C@H](O)CCN1	53276164	XYDFSCGFCFYWNY-PHDIDXHHSA-N	159.185	-0.728	0	50	ABAA	in-vitro
C1CN2CN1C2	96300845	UOLVJRQJDZMNDG-UHFFFAOYSA-N	84.122	-0.467	0	50	ABAA	
COC(=O)[C@@H](N)C[C@H]1CCNC1=O	114877603	ZRXQTUVXCKSWQD-RITPCOANSA-N	186.211	-0.987	0	50	ABAA	
CN(C)Cc1cn(CC(=O)O)nn1	169046954	CYNNSUIBDSJKML-UHFFFAOYSA-N	184.199	-0.576	0	50	ABAA	
COC(=O)[C@@H]1CNC[C@H]1OC	213780635	XISBSWNHWWCIHR-PHDIDXHHSA-N	159.185	-0.606	0	50	ABAA	
CC(C)OC1(C(=O)O)CNC1	230504541	NBBNIURVPMVIEN-UHFFFAOYSA-N	159.185	-0.162	0	50	ABAA	
OC1(Cn2ccnn2)CCNCC1	238653342	IISAIORMRQUXKY-UHFFFAOYSA-N	182.227	-0.607	0	50	ABAA	
O[C@@H]1CCN([C@H]2CCCNC2)C1	245253806	GBYDJCQCUOZKCL-DTWKUNHWSA-N	170.256	-0.195	0	50	ABAA	
O=C(O)[C@@H]1COC[C@@]2(CCNC2)O1	1857783503	UEYIJIWWCHUGJK-XPUUQOCRSA-N	187.195	-0.782	0	50	ABAA	
CN1CCN(C)C1=O	164649	CYSGHNMQYZDMIA-UHFFFAOYSA-N	114.148	-0.016	0	50	ABAA	
CCOC(OCC)[C@H](O)CO	406018	BPNZBKXZVJVEJD-ZCFIWIBFSA-N	164.201	-0.261	0	50	ABAA	in-vitro
CNC(=O)Cn1cc(N)cn1	19093347	FRUYIVIAILMCPE-UHFFFAOYSA-N	154.173	-0.789	0	50	ABAA	in-vitro
CN1CCC(=O)N2CCN=C12	25624510	QSTYPVLKHSQITM-UHFFFAOYSA-N	153.185	-0.480	0	50	ABAA	
C[C@H](CO)N1CCOCC1	34925167	GPRXBRDKYYXGEU-SSDOTTSWSA-N	145.202	-0.301	0	50	ABAA	in-vitro
Nc1nc(O)n2ccnc2n1	39095354	KSTJOICDZAFYTD-UHFFFAOYSA-N	151.129	-0.588	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1NCC[C@@H]1N	66055152	KCJWBTUELSKUFA-WDSKDSINSA-N	158.201	-0.761	0	50	ABAA	in-vitro
Cn1c(O)c(CCO)cnc1=O	100124895	XHBSZXCPGJJOOM-UHFFFAOYSA-N	170.168	-0.979	0	50	ABAA	
CCCC(=O)[C@H](N)CO	211478893	ZJWZHYNZHUYBFO-RXMQYKEDSA-N	131.175	-0.325	0	50	ABAA	
Cn1cc(N2C[C@H](N)CCC2=O)cn1	685944173	WJYOVZZYMRTRQF-SSDOTTSWSA-N	194.238	-0.126	0	50	ABAA	
CC(C)S(=O)(=O)CC(=O)C(=O)O	725377516	RJUKNLWTRPEZQV-UHFFFAOYSA-N	194.208	-0.537	0	50	ABAA	
Cc1nn(CC(N)=O)cc1CO	1119539304	DMJKQOQHVSNUJG-UHFFFAOYSA-N	169.184	-0.831	0	50	ABAA	
CCC(CO)(CO)CO	388288	ZJCCRDAZUWHFQH-UHFFFAOYSA-N	134.175	-0.640	0	50	ABAA	in-vitro
COC(=O)[C@H](CC(=O)O)NC(C)=O	2572073	KCNZNZZVMFPESV-YFKPBYRVSA-N	189.167	-0.861	0	50	ABAA	
CN1C(=O)[C@H](CC(=O)O)N(C)C1=O	4312748	QFSPGSOZBQHXNU-BYPYZUCNSA-N	186.167	-0.647	0	50	ABAA	in-vitro
COC(=O)C1CCN(C(N)=O)CC1	6787966	DYOXWIVVARYOFL-UHFFFAOYSA-N	186.211	-0.050	0	50	ABAA	
CN1C[C@H](N)CC1=O	19090002	WBYJZPAHGAGMQX-SCSAIBSYSA-N	114.148	-0.824	0	50	ABAA	in-vitro
O=C(O)[C@@H]1CNCCCN1	140524529	QDUYMBPAVCCAMO-YFKPBYRVSA-N	144.174	-0.978	0	50	ABAA	
O=C1C[C@@]2(CCCNC2)NCCN1	616570329	HGEYPZCJXKNEFR-SECBINFHSA-N	183.255	-0.782	0	50	ABAA	
O=C1C[C@H]2CS(=O)(=O)C[C@@H]2CN1	1775955913	VKWJYGKXLQEJSF-WDSKDSINSA-N	189.236	-0.833	0	50	ABAA	
CO[C@H]1C[C@H](O)[C@@H](CO)O1	389684	NVGJZDFWPSOTHM-KVQBGUIXSA-N	148.158	-0.899	0	50	ABAA	in-vitro
NCCCCNCCCN	1532612	ATHGHQPFGPMSJY-UHFFFAOYSA-N	145.250	-0.336	0	50	ABAA	endogenous,in-man
COCCCNC=O	1600944	VTQINHDYJQCMGU-UHFFFAOYSA-N	117.148	-0.231	0	50	ABAA	in-vitro
CC(CO)CO	1841391	QWGRWMMWNDWRQN-UHFFFAOYSA-N	90.122	-0.393	0	50	ABAA	
C1CNCCOC1	2583428	ZNGWEEUXTBNKFR-UHFFFAOYSA-N	101.149	-0.004	0	50	ABAA	in-vitro
N[C@@H]1CCC[C@H]1O	5018208	JFFOUICIRBXFRC-RFZPGFLSSA-N	101.149	-0.142	0	50	ABAA	in-vitro
C[C@@H](O)CC(=O)N[C@H]1CCOC1=O	6036093	FIXDIFPJOFIIEC-RITPCOANSA-N	187.195	-0.811	0	50	ABAA	in-vitro
CCCN1C[C@H](C(N)=O)CC1=O	12138131	UAGIFRXEAHYONI-ZCFIWIBFSA-N	170.212	-0.270	0	50	ABAA	
c1nnn2c1CNCC2	15544684	RMXGROKBRJVWRN-UHFFFAOYSA-N	124.147	-0.619	0	50	ABAA	in-vitro
CCn1nnnc1N	17024933	WGPNLKPTYJCEKI-UHFFFAOYSA-N	113.124	-0.725	0	50	ABAA	in-vitro
CN(C1CCNCC1)S(C)(=O)=O	36299968	WBTUQGABDDZFDM-UHFFFAOYSA-N	192.284	-0.370	0	50	ABAA	in-vitro
CC1(C)O[C@H]2[C@H](N)C[C@H](O)[C@H]2O1	38583212	AXPYGRDXRLICKY-JRTVQGFMSA-N	173.212	-0.402	0	50	ABAA	in-vitro
COCCN1CCN(C#N)CC1	757120657	DTGXTLWPTMVHPX-UHFFFAOYSA-N	169.228	-0.269	0	50	ABAA	
CC(=O)N1C[C@H]2CNC[C@]2(CO)C1	1772711816	GFKRCUNGVWSUJM-RKDXNWHRSA-N	184.239	-0.953	0	50	ABAA	
CNCCCCO	2568136	DBKSSENEKWOVKL-UHFFFAOYSA-N	103.165	-0.022	0	50	ABAA	in-vitro
O=C1C=C[C@@H](O)O1	4521579	DUAZKLYNTLDKQK-VKHMYHEASA-N	100.073	-0.582	0	50	ABAA	in-vitro
CC(C(=O)N(C)C)C(=O)N(C)C	4825463	STZPVXDATUEBBC-UHFFFAOYSA-N	172.228	-0.201	0	50	ABAA	
Nc1nccnc1N1CCNCC1	39114177	ZKYQDUPZKFLAKR-UHFFFAOYSA-N	179.227	-0.532	0	50	ABAA	in-vitro
C[C@H]1OC[C@H]1O	78456425	KHCRYZBFFWBCMJ-QWWZWVQMSA-N	88.106	-0.234	0	50	ABAA	
CC1=NNC(=O)C1	100005230	NHLAPJMCARJFOG-UHFFFAOYSA-N	98.105	-0.118	0	50	ABAA	in-vitro
NCC(=O)N[C@H]1CC[C@H](O)CC1	240530314	RFUGIGGIMMVTAE-LJGSYFOKSA-N	172.228	-0.635	0	50	ABAA	
CC[C@@H]1COC[C@H](C(=O)O)N1	258510873	LHOJCPRWTOFXQS-PHDIDXHHSA-N	159.185	-0.162	0	50	ABAA	
Cc1cc(=O)[nH]c(=O)[nH]1	162484	SHVCSCWHWMSGTE-UHFFFAOYSA-N	126.115	-0.628	0	50	ABAA	in-vitro
O=C1CN(C(=O)C2CCC2)CCN1	359196	OTOJKJQTMYECHA-UHFFFAOYSA-N	182.223	-0.255	0	50	ABAA	
C[C@@H](NC1=NCCN1)C(=O)O	801655	AJSRGDZWHXLRQT-SCSAIBSYSA-N	157.173	-0.992	0	50	ABAA	in-vitro
NCCC(=O)N1CCCC1	4205158	SIOMCRORFPUYKB-UHFFFAOYSA-N	142.202	-0.042	0	50	ABAA	in-vitro
NC(=O)[C@@H]1CC=CC[C@H]1N	4262538	JXMUPIBGRUPBHN-PHDIDXHHSA-N	140.186	-0.235	0	50	ABAA	
NC[C@H]1CC(=O)N(C2CC2)C1	19089203	MSTPQGZGGMDGMH-ZCFIWIBFSA-N	154.213	-0.044	0	50	ABAA	in-vitro
COCc1noc(CN)n1	19090825	GVMRQEDXKZKKPX-UHFFFAOYSA-N	143.146	-0.325	0	50	ABAA	in-vitro
CN(C)Cc1nnn[nH]1	34364532	ZUBNCFGBAKTASH-UHFFFAOYSA-N	127.151	-0.739	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CNC[C@@H](O)C1	40845037	ZAUFCVXOKIPCKG-WDSKDSINSA-N	159.185	-0.870	0	50	ABAA	
NCC1(CCO)COC1	83267462	KIVJTIQCJQMFAZ-UHFFFAOYSA-N	131.175	-0.656	0	50	ABAA	
O=C1CC2(CNC2)C1	95644161	PEDCOKAJSPIIFY-UHFFFAOYSA-N	111.144	-0.061	0	50	ABAA	in-vitro
COc1cnc(CNC(C)=O)nc1O	1875271797	DFPSRDNDGJWSPG-UHFFFAOYSA-N	197.194	-0.173	0	50	ABAA	
O=C1CNCC2(CCOCC2)N1	1875308475	HPZRPHKDCOYQBU-UHFFFAOYSA-N	170.212	-0.745	0	50	ABAA	
C[C@H](CN)C(=O)O	895587	QCHPKSFMDHPSNR-GSVOUGTGSA-N	103.121	-0.334	0	50	ABAA	endogenous,in-man
CCN1C[C@@H](C(N)=O)CC1=O	6129999	TWJSDJTWVVOXRT-YFKPBYRVSA-N	156.185	-0.660	0	50	ABAA	in-vitro
CCN1C(=O)N[C@H]2[C@H]1NC(=O)N2CC	12411935	WMMCHYYFMLGMIA-OLQVQODUSA-N	198.226	-0.271	0	50	ABAA	biogenic
CO[C@H]1OC[C@@H]2OC(=O)C[C@H]12	21300477	LQEIOPTZKCKTPQ-VPLCAKHXSA-N	158.153	-0.079	0	50	ABAA	in-vitro
NCCC(=O)NCCc1c[nH]cn1	29747055	ANRUJJLGVODXIK-UHFFFAOYSA-N	182.227	-0.583	0	50	ABAA	in-vivo
C[C@@]1(CO)CCNC1=O	215123025	OBVUYDLKWAXYGV-LURJTMIESA-N	129.159	-0.495	0	50	ABAA	
CN(C)S(=N)(=O)N(C)C	1535639589	SBELRAMXYVGAGE-UHFFFAOYSA-N	151.235	-0.014	0	50	ABAA	
Nc1cc(O)no1	1689435	SBAQXOKGHJGIGF-UHFFFAOYSA-N	100.077	-0.038	0	50	ABAA	in-vitro
CCCNCCN	19365688	CFNHVUGPXZUTRR-UHFFFAOYSA-N	102.181	-0.055	0	50	ABAA	in-vitro
CCOC(=O)[C@H]1CNCCO1	20358004	PTWKMUDNOPBYJO-ZCFIWIBFSA-N	159.185	-0.462	0	50	ABAA	in-vitro
CCNS(=O)(=O)N1CCCC1	37022808	PGZGNLWKOIDILC-UHFFFAOYSA-N	178.257	-0.064	0	50	ABAA	
CCOC(=O)[C@@H]1CCNCC1=O	50888562	QPXNWTGYAKMATA-ZCFIWIBFSA-N	171.196	-0.272	0	50	ABAA	in-vitro
NCCC1=CN2CCCN=C2N1	222285462	GYLUAVXIDSERKN-UHFFFAOYSA-N	166.228	-0.159	0	50	ABAA	
O[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2	238856669	WUBFQEYKZRPUHJ-BZCSJUTBSA-N	139.198	-0.025	0	50	ABAA	in-vitro
C=CC(=O)N1CCN(CCO)[C@@H](C)C1	1875375157	SLBSMNZWEPEANN-VIFPVBQESA-N	198.266	-0.303	0	50	ABAA	
O=C(O)[C@H]1C[C@@H]1C(=O)O	390965	RLWFMZKPPHHHCB-HRFVKAFMSA-N	130.099	-0.208	0	50	ABAA	in-vitro
O=C(O)C[C@H]1SC(=O)NC1=O	1292825	NYOCHSASHNVXRM-UWTATZPHSA-N	175.165	-0.187	0	50	ABAA	in-vitro
c1n[nH]c(-n2cnnc2)n1	1300688	LUSKRWPZZNTOPG-UHFFFAOYSA-N	136.118	-0.615	0	50	ABAA	
O=C(O)CN1CCC(=O)CC1	2527217	ZBUSEZWKXFKLCT-UHFFFAOYSA-N	157.169	-0.264	0	50	ABAA	in-vitro
Nc1nc2c(c(=O)[nH]1)CCC2	8733270	WJXRMEZIFWONFJ-UHFFFAOYSA-N	151.169	-0.159	0	50	ABAA	biogenic,in-vitro
O=c1cc(CO)occ1O	13831818	BEJNERDRQOWKJM-UHFFFAOYSA-N	142.110	-0.162	0	50	ABAA	endogenous,world
COCc1cc(=O)[nH]cn1	34267503	TUWLYFAEAPMOJS-UHFFFAOYSA-N	140.142	-0.084	0	50	ABAA	
CC(=O)N1CC(N)C1	71372465	YUJHTWYBKVAQEN-UHFFFAOYSA-N	114.148	-0.824	0	50	ABAA	in-vitro
O=C1C[C@]2(CCOC2)[C@@H](C(=O)O)CN1	716266490	DHHFGQBOAKYHLZ-MUWHJKNJSA-N	199.206	-0.386	0	50	ABAA	
C[C@H](N)C1=NO[C@@H]2COC[C@H]12	1857778248	RQXBGNOYEZDHKR-HCWXCVPCSA-N	156.185	-0.265	0	50	ABAA	
O=C(O)CCCC(=O)C(=O)O	1532613	FGSBNBBHOZHUBO-UHFFFAOYSA-N	160.125	-0.105	0	50	ABAA	endogenous,in-man
CCOC(=O)c1c[nH][nH]c1=O	1587338	PJFXDPZWCVXNQZ-UHFFFAOYSA-N	156.141	-0.120	0	50	ABAA	in-vitro
COC[C@H](C)N	2572631	NXMXETCTWNXSFG-BYPYZUCNSA-N	89.138	-0.020	0	50	ABAA	in-vitro
NC(=O)c1ccc(=O)[nH]c1O	12958594	UYYJYLJAFBVFJW-UHFFFAOYSA-N	154.125	-0.821	0	50	ABAA	
COC1(OC)CC(CO)(CO)C1	26438542	BCXOBYJPCUTNTN-UHFFFAOYSA-N	176.212	-0.260	0	50	ABAA	in-vitro
N=C(N)NC1CC1	1458849	AYTUUEWDUBHMBC-UHFFFAOYSA-N	99.137	-0.368	0	50	ABAA	
C[C@H]1COC[C@@H]1N	76570055	YGAMXHGNEOFJNN-WHFBIAKZSA-N	101.149	-0.020	0	50	ABAA	
CCN1CCN[C@H](CCO)C1	205362014	XIWONLVSQDWFRB-MRVPVSSYSA-N	158.245	-0.338	0	50	ABAA	
COC(=O)[C@H]1CNC(=O)C[C@@H]1C	215498860	QVQLRSVTIYNAOA-WDSKDSINSA-N	171.196	-0.068	0	50	ABAA	
CCOC(=O)[C@H]1C[C@@H]1C(=O)NC	1775965284	RAMJKPYBMNXMTN-WDSKDSINSA-N	171.196	-0.068	0	50	ABAA	
O=C(O)Cn1ccc(=O)cc1	331912	PWCMMIXFOFNOAZ-UHFFFAOYSA-N	153.137	-0.067	0	50	ABAA	in-vitro
N[C@@H](CO)C1CCOCC1	2527673	XOJUNYXOESDYTH-ZETCQYMHSA-N	145.202	-0.267	0	50	ABAA	in-vitro
O=C(O)[C@@H]1C[C@H](C(=O)O)CCN1	5134230	WXUOEIRUBILDKO-UHNVWZDZSA-N	173.168	-0.476	0	50	ABAA	in-vitro
OC1CN(C2CC2)C1	238663635	HNPKSCOGDOGYKK-UHFFFAOYSA-N	113.160	-0.175	0	50	ABAA	
CS(=O)(=O)C[C@@H]1C[C@H](F)CN1	257819034	FEVVTALQYMYXIB-WDSKDSINSA-N	181.232	-0.269	0	50	ABAA	
CC(=O)N1CC(O)(C(F)F)C1	335416749	YBLLBNFDBZYYMB-UHFFFAOYSA-N	165.139	-0.155	0	50	ABAA	
O=C(O)[C@@H]1CNCc2nccn2C1	1772716158	UEAJNPYBMAPPTB-ZCFIWIBFSA-N	181.195	-0.313	0	50	ABAA	
Cn1cncc1CN	4262677	PYAQTQXFMQWCHQ-UHFFFAOYSA-N	111.148	-0.121	0	50	ABAA	
NC(=O)c1c[nH]cn1	5116852	ZBNZAJFNDPPMDT-UHFFFAOYSA-N	111.104	-0.491	0	50	ABAA	
O=c1[nH]cncc1O	17378546	URCOLWAKIPNTEM-UHFFFAOYSA-N	112.088	-0.525	0	50	ABAA	in-vitro
OCC1(F)COC1	38540904	BBAFPURKVADOED-UHFFFAOYSA-N	106.096	-0.283	0	50	ABAA	in-vitro
CN1CC[C@]2(CNCCO2)C1	82406239	IRLNDDLUYKWEHC-QMMMGPOBSA-N	156.229	-0.320	0	50	ABAA	
C[C@@]1(O)CCNC[C@@H]1O	147097373	FMSHPCGQFCRYOE-NTSWFWBYSA-N	131.175	-0.908	0	50	ABAA	
OCCCOB(O)c1cccnc1	169747030	JUJURYGWUZGKQW-UHFFFAOYSA-N	181.000	-0.832	0	50	ABAA	
CC(C)(O)[C@@H]1COCCN1	211301121	YVDRXWWGPUDHIF-LURJTMIESA-N	145.202	-0.254	0	50	ABAA	
N[C@H]1CCc2nnnn2CC1	307068336	BYKLNTQRIPXGGX-YFKPBYRVSA-N	153.189	-0.663	0	50	ABAA	
C=CC(=O)N[C@@H]1CCN(C)C(=O)C1	952884396	BFZYLKHOCZJVER-SSDOTTSWSA-N	182.223	-0.091	0	50	ABAA	
N[C@@H](C1CCC1)C1(O)CNC1	958527939	ISEHDUGSFKZTBT-ZETCQYMHSA-N	156.229	-0.552	0	50	ABAA	
Oc1cc(C2CNC2)[nH]n1	1775954842	PLBWALPQMFZLTJ-UHFFFAOYSA-N	139.158	-0.198	0	50	ABAA	
O=S1(=O)N=C2CCCN2CN1	1775956011	GVXDUJGRCAQVQD-UHFFFAOYSA-N	175.213	-0.714	0	50	ABAA	
COC(=O)[C@H]1CN=C2NNC=C2C1	1857778128	GDTDAMYYIHYKOV-ZCFIWIBFSA-N	181.195	-0.431	0	50	ABAA	
C1COCCOCCOCCN1	242347	QNSRHBOZQLXYNV-UHFFFAOYSA-N	175.228	-0.361	0	50	ABAA	in-vitro
OCCCCO	1599375	WERYXYBDKMZEQL-UHFFFAOYSA-N	90.122	-0.249	0	50	ABAA	in-vivo
NC(=O)c1cc(O)no1	1601705	VAXZHEOQJVBMQW-UHFFFAOYSA-N	128.087	-0.521	0	50	ABAA	in-vitro
CS(=O)(=O)N1C[C@@H]2O[C@@H]2C1	35287542	RCADBPVEUXADKB-SYDPRGILSA-N	163.198	-0.971	0	50	ABAA	in-vitro
NCC1(F)COC1	95630815	CKOHQNWYAGJORO-UHFFFAOYSA-N	105.112	-0.316	0	50	ABAA	in-vitro
COC(=O)C1(OC)CNC1	95743468	HTGSLEWMUIEZGY-UHFFFAOYSA-N	145.158	-0.852	0	50	ABAA	in-vitro
O=C1N[C@@]2(C(=O)O)C[C@H]3C[C@@H]1[C@H]2C3	255993841	PBJDFNRYWNIDJL-VODXULPGSA-N	181.191	-0.014	0	50	ABAA	
CNC(=O)C(F)(F)[C@]1(O)CCNC1	1536220695	YJASYVOPNFHQTP-LURJTMIESA-N	194.181	-0.908	0	50	ABAA	
N[C@@H]1COc2cc(CO)nn2C1	2325901567	LDBVCSACWQKJSK-YFKPBYRVSA-N	169.184	-0.905	0	50	ABAA	
CCOC(=O)C[C@@](C)(N)NC(N)=O	1725836	USZCLVNQMQEOBA-ZETCQYMHSA-N	189.215	-0.717	0	50	ABAA	in-vitro
C[C@@H](O)[C@H](N)CC(=O)O	2386834	NIVRJEWVLMOZNV-QWWZWVQMSA-N	133.147	-0.831	0	50	ABAA	in-vitro
CC(=O)N[C@@H](CCCCN)C(N)=O	2575533	RXDBWNXJJIDFEF-ZETCQYMHSA-N	187.243	-0.895	0	50	ABAA	in-vitro
O=S1(=O)C[C@H]2O[C@H]2C1	12362917	SZAIAWVGWTXVMB-ZXZARUISSA-N	134.156	-0.818	0	50	ABAA	
C1C[C@H](N2CCOCC2)CN1	22467281	OPJDRNMJJNFSNZ-QMMMGPOBSA-N	156.229	-0.320	0	50	ABAA	in-vitro
CNC[C@@H](C)N1CCOCC1	23093831	OURPSTJIJGVVIU-MRVPVSSYSA-N	158.245	-0.074	0	50	ABAA	in-vitro
CC(=O)N1CC[C@H](CO)C1	51884065	QZIPHPJTYHOXKM-ZETCQYMHSA-N	143.186	-0.153	0	50	ABAA	in-vitro
N[C@@H]1CCCNC(=O)C1	59837094	VTQGYRVGBASLDF-RXMQYKEDSA-N	128.175	-0.386	0	50	ABAA	in-vitro
Cc1cn(O)cc[n+]1=O	334139079	XYYQVGZKAUXKEZ-UHFFFAOYSA-N	127.123	-0.052	0	50	ABAA	
O=C1CO[C@@H](C(=O)O)C1	1535054679	UWONJGBQYPCSEH-SCSAIBSYSA-N	130.099	-0.571	0	50	ABAA	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)O	182934	MBCTXMUNGXCIBB-NSCUHMNNSA-N	196.162	-0.531	0	50	ABAA	
O=C(O)CCCN1C(=O)CNC1=O	3434773	GYEHTLIBCNQARC-UHFFFAOYSA-N	186.167	-0.597	0	50	ABAA	in-vitro
ONc1nc2nonc2nc1NO	18100808	ISOVTTFOWJZBGM-UHFFFAOYSA-N	184.115	-0.385	0	50	ABAA	
COC(=O)[C@@H]1CN(C)CC[C@@H]1O	33645203	NNCYQJJMEIPJOH-RQJHMYQMSA-N	173.212	-0.528	0	50	ABAA	
N[C@H]1C[C@@H](C(=O)O)C1	100006734	YRGRLZXBOJQQDP-JPYJGEKTSA-N	115.132	-0.192	0	50	ABAA	
CCn1ncc(C(=O)O)n1	218553550	FEUUHWYUKDPCKU-UHFFFAOYSA-N	141.130	-0.004	0	50	ABAA	
O=C(O)[C@@H]1CCc2nnnn2CC1	306815818	BARXHIOTWFVOAL-RXMQYKEDSA-N	182.183	-0.290	0	50	ABAA	
CC(=O)O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2O	1857790285	ASUQMWUAFHPXOG-NGJRWZKOSA-N	188.179	-0.923	0	50	ABAA	
CC(C)[C@@H](NC(=O)CN)C(=O)O	1711140	STKYPAFSDFAEPH-ZCFIWIBFSA-N	174.200	-0.830	0	50	ABAA	endogenous,in-man
Nc1nccc(=O)[nH]1	14419854	XQCZBXHVTFVIFE-UHFFFAOYSA-N	111.104	-0.648	0	50	ABAA	biogenic,in-vitro
CCOCCOCCN	19266436	KURRHYKFNUZCSJ-UHFFFAOYSA-N	133.191	-0.002	0	50	ABAA	in-vitro
NCc1cc(O)no1	22064260	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	114.104	-0.161	0	50	ABAA	biogenic,investigational
N[C@H]1CCSC1=O	54009855	KIWQWJKWBHZMDT-VKHMYHEASA-N	117.173	-0.023	0	50	ABAA	endogenous,in-man
O=C(O)COC1CNC1	88189317	BMJZBVHEFOIQFN-UHFFFAOYSA-N	131.131	-0.941	0	50	ABAA	
CN1C[C@@H]2CNC[C@H]21	114859511	ACXCQTFLEBVHNU-NTSWFWBYSA-N	112.176	-0.480	0	50	ABAA	
CCOC(=O)[C@@H]1C(=O)CCN(C)C1=O	115806059	BCHJEQRJQJAXLE-SSDOTTSWSA-N	199.206	-0.403	0	50	ABAA	in-vitro
O=C1CCN[C@@H]2COCCN12	952876812	XGUOQSNPHXUUFF-LURJTMIESA-N	156.185	-0.835	0	50	ABAA	
C=C(NC(C)=O)C(=O)OC	1583276	SMWNFFKPVLVOQQ-UHFFFAOYSA-N	143.142	-0.191	0	50	ABAA	
COC(=O)CCN	1758783	UZCXPYDBYUEZCV-UHFFFAOYSA-N	103.121	-0.492	0	50	ABAA	biogenic,in-vitro
O=C1COCCN1	4417022	VSEAAEQOQBMPQF-UHFFFAOYSA-N	101.105	-0.867	0	50	ABAA	biogenic,in-vitro
Nc1nccc(N2CCOCC2)n1	6584942	UMUSFEOPXQLLAG-UHFFFAOYSA-N	180.211	-0.105	0	50	ABAA	in-vitro
COC(=O)[C@@H](C)N	34702233	DWKPPFQULDPWHX-GSVOUGTGSA-N	103.121	-0.493	0	50	ABAA	biogenic,in-vitro
CCOC(=O)c1cnc(=O)[nH]c1	39151683	CFWYVWBOCSWZIK-UHFFFAOYSA-N	168.152	-0.053	0	50	ABAA	in-vitro
O=C(O)COCCOCCO	110906804	PRBXPAHXMGDVNQ-UHFFFAOYSA-N	164.157	-0.904	0	50	ABAA	in-vitro
O=C(O)[C@@H]1NCC[C@H]1N1CCCC1	263619713	FHXZDPXVBXFPPN-HTQZYQBOSA-N	184.239	-0.103	0	50	ABAA	
CCC(=O)N1CCC(=O)N1	675069247	DHKHPJDQFVDKRF-UHFFFAOYSA-N	142.158	-0.340	0	50	ABAA	
COC(=O)C(=CN(C)C)C(=O)OC	2516960	XGBHOLSNBZBTQK-UHFFFAOYSA-N	187.195	-0.222	0	50	ABAA	
Nn1nc2cc3nn[nH]c3cc2n1	3163207	DRXVJEGQOCPBRU-UHFFFAOYSA-N	175.155	-0.584	0	50	ABAA	
NS(=O)(=O)c1ccsc1CO	30714504	OODNYCRFXITGQK-UHFFFAOYSA-N	193.249	-0.112	0	50	ABAA	
CCOC(=O)[C@@H](N)[C@H]1CCOC1	37459952	SRJQMYIGTOXOGE-BQBZGAKWSA-N	173.212	-0.087	0	50	ABAA	in-vitro
CN1CCN(c2ccc(N)nn2)CC1	59863720	XZGRUEIFRPTITR-UHFFFAOYSA-N	193.254	-0.189	0	50	ABAA	
Nc1nc(=O)[nH]c2nc[nH]c12	84403374	DRAVOWXCEBXPTN-UHFFFAOYSA-N	151.129	-0.772	0	50	ABAA	endogenous,in-man
CC(=O)OCC[C@H](O)OC(C)=O	142318944	JBHMHBUDLRCDEM-SSDOTTSWSA-N	176.168	-0.179	0	50	ABAA	
Nc1cc2n(n1)CCNC2	211697716	DZWHPJRBDUNTFH-UHFFFAOYSA-N	138.174	-0.432	0	50	ABAA	
Cn1nnc(C(=O)O)c1C=O	725378424	XPNPNOFFLZDBAC-UHFFFAOYSA-N	155.113	-0.674	0	50	ABAA	
CCOS(=O)(=O)O	3875386	KIWBPDUYBMNFTB-UHFFFAOYSA-N	126.133	-0.174	0	50	ABAA	endogenous,in-man
CN(C)CCNC(=O)[C@@H]1CCCO1	16603522	VIDQOTKEVQQOII-QMMMGPOBSA-N	186.255	-0.157	0	50	ABAA	
NS(=O)(=O)C(F)F	81915060	CWKHJADKQVHTAU-UHFFFAOYSA-N	131.103	-0.503	0	50	ABAA	in-vitro
CNS(=O)(=O)CC(C)=O	137983851	WKGJYIXRQSXMFB-UHFFFAOYSA-N	151.187	-0.875	0	50	ABAA	
CC[n+]1cc(=N)o[nH]1	147728967	ZQTQJFLYQQJUGE-UHFFFAOYSA-N	114.128	-0.605	0	50	ABAA	
CC(=O)CC(N)=O	900795	GCPWJFKTWGFEHH-UHFFFAOYSA-N	101.105	-0.549	0	50	ABAA	in-vitro
CNC(=O)NC	1653257	MGJKQDOBUOMPEZ-UHFFFAOYSA-N	88.110	-0.455	0	50	ABAA	endogenous,in-man
O=S(=O)(O)c1cc[n+]([O-])cc1	1680679	STAMZLLSEWUSJC-UHFFFAOYSA-N	175.165	-0.433	0	50	ABAA	
C[C@H](O)CCO	1867144	PUPZLCDOIYMWBV-BYPYZUCNSA-N	90.122	-0.250	0	50	ABAA	endogenous,in-man
C[C@@H](N)CN1CCN(C)CC1	19821158	MWCFQIQMAIQSCI-MRVPVSSYSA-N	157.261	-0.419	0	50	ABAA	
OCC1(O)CCNCC1	43220619	BCOGPFMRSSZIFM-UHFFFAOYSA-N	131.175	-0.907	0	50	ABAA	in-vitro
COC(=O)[C@@H]1CN(C)CCC1=O	49588699	BKCOINBLEJIZGR-ZCFIWIBFSA-N	171.196	-0.320	0	50	ABAA	in-vitro
C[C@@H]1CNC(=O)CO1	95634894	SKUDAELDAIZDDT-SCSAIBSYSA-N	115.132	-0.479	0	50	ABAA	in-vitro
O=Cc1cn(CCO)cn1	236524970	DHXICFHDKHRNAA-UHFFFAOYSA-N	140.142	-0.312	0	50	ABAA	
O=C(O)Cn1nnc(C2CC2)n1	238631348	YDMSSGUAMXYSSA-UHFFFAOYSA-N	168.156	-0.365	0	50	ABAA	
C[C@H](O)[C@@H]1CN2CCC[C@H]2CN1	306305806	KLFQSTATLFRDOG-CIUDSAMLSA-N	170.256	-0.197	0	50	ABAA	
O[C@@H]1CC[C@H]2N[C@@H]1CC[C@H]2O	1772718047	HUDZWSOGXNHVQS-WCTZXXKLSA-N	157.213	-0.377	0	50	ABAA	
Nc1cc(F)nc(N)n1	1083705	BOVQRQCKNKKBOR-UHFFFAOYSA-N	128.110	-0.220	0	50	ABAA	
CCOC(=O)[C@@H]1C[C@@H](O)CN1	1583322	JMHQESARJMGVCZ-RITPCOANSA-N	159.185	-0.728	0	50	ABAA	in-vitro
O=C(O)C[C@@H]1COCCN1	2580798	FOXWWHUTFBNJFX-RXMQYKEDSA-N	145.158	-0.551	0	50	ABAA	in-vitro
OCc1cnc[nH]1	3861563	QDYTUZCWBJRHKK-UHFFFAOYSA-N	98.105	-0.098	0	50	ABAA	in-vitro
O=C(O)c1cnc(C(=O)O)cn1	4202413	GMIOYJQLNFNGPR-UHFFFAOYSA-N	168.108	-0.127	0	50	ABAA	in-vitro
CN1C[C@H](N)CCC1=O	19090502	ABXJTTPAABNOFP-RXMQYKEDSA-N	128.175	-0.434	0	50	ABAA	in-vitro
OC[C@@H]1CCNC[C@@H]1F	98091344	UGVSTHXRRQMAJG-WDSKDSINSA-N	133.166	-0.074	0	50	ABAA	in-vitro
CC(C)[C@@H]1O[C@@H](CN)[C@@H](CN)O1	256005280	UUOFRXDFODYHPC-JIGDXULJSA-N	174.244	-0.330	0	50	ABAA	
N[C@@H](C1CC1)C1(O)COC1	958528433	OVRVPJDKUQAXMK-LURJTMIESA-N	143.186	-0.515	0	50	ABAA	
NCC12COC(CO)(C1)C2	1857783285	SVGDSZWRQRWNGS-UHFFFAOYSA-N	143.186	-0.513	0	50	ABAA	
NCCOCCOCC(=O)O	1618813	RUVRGYVESPRHSZ-UHFFFAOYSA-N	163.173	-0.937	0	50	ABAA	in-vitro
CCCC[C@@H](N)C(N)=O	2556633	YTIHIRCOUAPRCS-RXMQYKEDSA-N	130.191	-0.011	0	50	ABAA	
NCCCN1CCC[C@@H](O)C1	4312849	RLDCHEDVXUZUMM-MRVPVSSYSA-N	158.245	-0.208	0	50	ABAA	
NNc1nnc(Cl)cc1N	17325862	ZKDLFTXWBSJIKO-UHFFFAOYSA-N	159.580	-0.002	0	50	ABAA	in-vitro
O=Cc1cnn(CCO)c1	19486351	VFYTYIOYCWGXQW-UHFFFAOYSA-N	140.142	-0.312	0	50	ABAA	in-vitro
CO[C@@H]1COCC[C@H]1N	36305616	OHVYRLNUMZHWIK-PHDIDXHHSA-N	131.175	-0.251	0	50	ABAA	
Nc1cncc(N2CCOCC2)n1	40448542	PTQRJZXZMRXHBW-UHFFFAOYSA-N	180.211	-0.105	0	50	ABAA	in-vitro
OC[C@H]1C[C@@H]2OCCN[C@@H]2C1	109163917	QPULIRHEUKZFAT-PRJMDXOYSA-N	157.213	-0.254	0	50	ABAA	
O=C1OB(F)OC1=O	223102364	FOZIGIMBTNKILX-UHFFFAOYSA-N	117.828	-0.959	0	50	ABAA	
N[C@@H]1CO[C@H]2COC[C@@H]12	307385516	ILHZPDCNHUQCMJ-JKUQZMGJSA-N	129.159	-0.641	0	50	ABAA	
COC[C@H](N)C1(O)CCN(C)CC1	958528632	XSHJJEMDDHERLO-QMMMGPOBSA-N	188.271	-0.583	0	50	ABAA	
CC1(C)CC(=O)NC[C@@H]1O	1535542725	RKQWNIKXFZTBBB-YFKPBYRVSA-N	143.186	-0.107	0	50	ABAA	
O=C(O)[C@@H]1CO[C@H]2COC[C@@H]12	1772715921	AFUXPHITRMPTGF-JKUQZMGJSA-N	158.153	-0.268	0	50	ABAA	
COC(=O)C(C(=O)OC)C(=O)OC	2577330	BNOIMFITGLLJTH-UHFFFAOYSA-N	190.151	-0.878	0	50	ABAA	
C[C@@H](CN)CN1CCOCC1	11804627	GPXXXZSVLBMZPW-QMMMGPOBSA-N	158.245	-0.087	0	50	ABAA	in-vitro
OC1(Cn2ccnc2)CCNCC1	19093255	LUDVFFBKGBACJW-UHFFFAOYSA-N	181.239	-0.002	0	50	ABAA	
CC[C@H]1CNCCN1	21953239	DXOHZOPKNFZZAD-LURJTMIESA-N	114.192	-0.042	0	50	ABAA	in-vitro
CN1CCCS1(=O)=O	34592300	GGUJLVPQFOPIJU-UHFFFAOYSA-N	135.188	-0.348	0	50	ABAA	in-vitro
CC[C@@H](N)C(=O)N1CCC(O)CC1	36871379	RFVWKOBWXWXEQU-MRVPVSSYSA-N	186.255	-0.293	0	50	ABAA	
NC[C@]1(C(=O)O)C[C@@]12CCOC2	212474179	ICPQMZNPGIHLJJ-SFYZADRCSA-N	171.196	-0.174	0	50	ABAA	
CCN1CCNC[C@@H]1COC	259268388	RZBLAWLPZBRCSI-MRVPVSSYSA-N	158.245	-0.074	0	50	ABAA	
N[C@@H]1CCC[C@@H]1C(=O)N[C@H]1C[C@@H](O)C1	1580376327	PYJAAXXOOMNQQQ-UYXSQOIJSA-N	198.266	-0.247	0	50	ABAA	
NNc1cnccn1	1402333	IVRLZJDPKUSDCF-UHFFFAOYSA-N	110.120	-0.238	0	50	ABAA	in-vitro
CSCC[C@H](NC(C)=O)C(N)=O	2165894	AJQATZBTQNYZFO-LURJTMIESA-N	190.268	-0.271	0	50	ABAA	in-vitro
CC(C)SCC(=O)NCC(N)=O	3053212	MGNJFPOCCNEDBU-UHFFFAOYSA-N	190.268	-0.271	0	50	ABAA	
COC(=O)[C@](C)(O)C(C)=O	4529564	LNOXHAVSBXMUOI-ZCFIWIBFSA-N	146.142	-0.501	0	50	ABAA	
O=C1[C@H]2CCCN2C(=O)[C@@H]2CCCN12	12410569	BKASXWPLSXFART-OCAPTIKFSA-N	194.234	-0.018	0	50	ABAA	biogenic,in-vitro
C[C@@H]1NC[C@@H]1O	34625761	QIFJASJJDSEUFV-IMJSIDKUSA-N	87.122	-0.661	0	50	ABAA	in-vitro
Cc1cc(C(N)=O)n(N)c1	39063713	XYRBFVJDVOXNLF-UHFFFAOYSA-N	139.158	-0.391	0	50	ABAA	
N#CNc1ncc(CC(=O)O)c(O)n1	72324064	DFDMHGIDWFXGKB-UHFFFAOYSA-N	194.150	-0.298	0	50	ABAA	
O[C@@H]1CNC[C@@H]1N1CCCCC1	82524067	PPWZAEGLDMHZFI-DTWKUNHWSA-N	170.256	-0.195	0	50	ABAA	
O=C1O[C@H]2[C@@H]3C[C@H](C[C@H]13)[C@H]2O	100007516	SCDJKGVPVLZLED-ZFYZTMLRSA-N	154.165	-0.071	0	50	ABAA	in-vitro
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