smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	4371221	ZBDGHWFPLXXWRD-MOJAZDJTSA-N	164.157	-1.928	0	50	AAAA	
NC(=O)N[C@@H]1NC(=O)NC1=O	1843030	POJWUDADGALRAB-PVQJCKRUSA-N	158.117	-2.180	0	50	AAAA	endogenous,world
NC(=O)CN1CCC(N)CC1	9256947	JWRVCVWALQWYIJ-UHFFFAOYSA-N	157.217	-1.105	0	50	AAAA	in-vitro
CNC(=O)c1n[nH]c(N)n1	19844301	AFLLHPQFSIEJFI-UHFFFAOYSA-N	141.134	-1.254	0	50	AAAA	
NC(=O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1N	242677143	TTWXSENPKHNTJG-ZXXMMSQZSA-N	154.169	-1.248	0	50	AAAA	
O[C@@H]1[C@@H](O)[C@H]2[C@@H](O)CCN2C[C@H]1O	247855053	JDVVGAQPNNXQDW-SHGPDSBTSA-N	189.211	-2.482	0	50	AAAA	biogenic
NCCOCCOCCN	1651868	IWBOPFCKHIJFMS-UHFFFAOYSA-N	148.206	-1.063	0	50	AAAA	in-vitro
OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O	44154413	RTUWTJAKZMHWBQ-LECHCGJUSA-N	152.121	-1.605	0	50	AAAA	in-vitro
NS(=O)(=O)NC1CCOCC1	160854167	DRBVAWQDPGGWIH-UHFFFAOYSA-N	180.229	-1.042	0	50	AAAA	
CN1C(=O)NC(=O)C1=O	1532166	MJJCZWPYKMGQHU-UHFFFAOYSA-N	128.087	-1.305	0	50	AAAA	in-vitro
COC(=O)[C@H](N)CC(N)=O	32098738	XWBUDPXCXXQEOU-GSVOUGTGSA-N	146.146	-1.638	0	50	AAAA	in-vitro
O=C1O[C@@H]2C[C@@]1(O)C[C@H](O)[C@@H]2O	71786849	QPJRIFFWEBJVFN-RULRNXASSA-N	174.152	-1.842	0	50	AAAA	
O=C(O)C(=O)C[C@@H](O)[C@@H](O)CO	1532571	WPAMZTWLKIDIOP-WUJLRWPWSA-N	178.140	-2.256	0	50	AAAA	in-vitro,metabolite
O=C(O)C12CNCC1CNC2	306937672	IWHRKKRPBCVDRT-UHFFFAOYSA-N	156.185	-1.120	0	50	AAAA	
NCCc1nnc2c(=O)[nH]ccn12	409423317	PTNKDQUOYZTIJI-UHFFFAOYSA-N	179.183	-1.081	0	50	AAAA	
O=C(CO)[C@@H](O)[C@@H](O)CO	902219	ZAQJHHRNXZUBTE-UCORVYFPSA-N	150.130	-2.738	0	50	AAAA	biogenic,in-vivo
NNc1n[nH]c(=S)n1N	12958520	RDIMQHBOTMWMJA-UHFFFAOYSA-N	146.179	-1.060	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	43505237	OHWCAVRRXKJCRB-IBISWUOJSA-N	178.184	-1.540	0	50	AAAA	biogenic,in-vitro
O=C(O)CNC(=O)CC(=O)O	45285524	IRELCDFUNQUKLG-UHFFFAOYSA-N	161.113	-1.338	0	50	AAAA	
COC(=O)[C@@H](O)[C@H](O)C(=O)O	1682447	GBJFSZCDZHSAOP-HRFVKAFMSA-N	164.113	-2.034	0	50	AAAA	in-vitro
CN1CCOC(CO)(CO)C1=O	96024984	SBMKJZXVBJPLCN-UHFFFAOYSA-N	175.184	-1.802	0	50	AAAA	in-vitro
O=C(CO)[C@H](O)CO	901232	UQPHVQVXLPRNCX-GSVOUGTGSA-N	120.104	-2.099	0	50	AAAA	in-vitro
CC(=O)N[C@@H](O)[C@H](O)NC(C)=O	3668823	VPSZYLKVQHCMJD-WDSKDSINSA-N	176.172	-2.105	0	50	AAAA	
O=c1[nH]c(=O)[nH]c(=O)[nH]1	18044615	ZFSLODLOARCGLH-UHFFFAOYSA-N	129.075	-2.249	0	50	AAAA	biogenic,in-man
NCC(=O)CN	1558643	RSBQFKJVGZVGFM-UHFFFAOYSA-N	88.110	-1.527	0	50	AAAA	in-vitro
NC[C@H](O)[C@H](O)CN	2384201	HYXRUUHQXNAFAJ-ZXZARUISSA-N	120.152	-2.374	0	50	AAAA	
N=C(N)CN1CC[C@H](O)C1	203414649	ZXFFJLCBSUXAIR-YFKPBYRVSA-N	143.190	-1.011	0	50	AAAA	
O=C(O)CN[C@H]1C=CS(=O)(=O)C1	4298576	SKCKHIKDKBWSEK-YFKPBYRVSA-N	191.208	-1.029	0	50	AAAA	in-vitro
CO[C@H]1OC[C@H](O)[C@H](O)[C@H]1O	1041345	ZBDGHWFPLXXWRD-AZGQCCRYSA-N	164.157	-1.928	0	50	AAAA	in-vitro
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	3860468	MSWZFWKMSRAUBD-QZABAPFNSA-N	179.172	-3.255	0	50	AAAA	endogenous,world
NS(N)(=O)=O	238809258	NVBFHJWHLNUMCV-UHFFFAOYSA-N	96.111	-1.851	0	50	AAAA	in-vivo
NC(=O)C1(C(N)=O)CC1	1692815	FEHLGOYZDFFMND-UHFFFAOYSA-N	128.131	-1.263	0	50	AAAA	
C[C@H](N)C(=O)N[C@H](C)C(=O)O	1575495	DEFJQIDDEAULHB-IUYQGCFVSA-N	160.173	-1.077	0	50	AAAA	endogenous,in-man
N=C(N)NC[C@@H](N)C(=O)O	1576365	XNBJHKABANTVCP-UWTATZPHSA-N	146.150	-2.119	0	50	AAAA	in-vitro
COC[C@@H](O)CN	2263862	IDSWHVZEQHESIJ-BYPYZUCNSA-N	105.137	-1.048	0	50	AAAA	in-vitro
CS(=O)(=O)NC1CNC1	83119925	JHKHDIBLFHELCU-UHFFFAOYSA-N	150.203	-1.493	0	50	AAAA	in-vitro
O=S1(=O)NCCO1	95708091	MBACRDZWRXWNMY-UHFFFAOYSA-N	123.133	-1.149	0	50	AAAA	in-vitro
COC(=O)[C@@H]1CNC(=O)CN1C	222281892	WFVDYGPEWGLBIG-YFKPBYRVSA-N	172.184	-1.410	0	50	AAAA	
NCC1(N)COC1	95644286	HDJHJIJAHCNSAD-UHFFFAOYSA-N	102.137	-1.327	0	50	AAAA	in-vitro
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](CO)[C@H]1O	166514298	MYGAMKAYUWZKAG-SLBCVNJHSA-N	192.211	-1.497	0	50	AAAA	
O=C1O[C@H](CO)[C@@H](O)[C@@H]1O	3861798	CUOKHACJLGPRHD-JJYYJPOSSA-N	148.114	-2.374	0	50	AAAA	in-vitro,metabolite
O=C1CC(=O)NC(=S)N1	8727446	RVBUGGBMJDPOST-UHFFFAOYSA-N	144.155	-1.093	0	50	AAAA	in-vitro
OC[C@@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O	261361996	ATMYEINZLWEOQU-ZSNZIGRDSA-N	182.147	-2.244	0	50	AAAA	
COC[C@H](O)CO	2504425	PSJBSUHYCGQTHZ-SCSAIBSYSA-N	106.121	-1.014	0	50	AAAA	
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	137815004	SKCKOFZKJLZSFA-OMMKOOBNSA-N	166.173	-2.558	0	50	AAAA	endogenous,in-man
N[C@@H](C[C@@H](N)C(=O)O)C(=O)O	1689056	LOPLXECQBMXEBQ-WSOKHJQSSA-N	162.145	-1.800	0	50	AAAA	
O=C(O)C(=O)CS(=O)(=O)O	4096823	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	168.126	-1.472	0	50	AAAA	endogenous,in-man
O=C(O)c1nc(=O)[nH]c(=O)[nH]1	13514753	RYYCJUAHISIHTL-UHFFFAOYSA-N	157.085	-1.844	0	50	AAAA	world
O[C@@H]1[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H]1O	253639163	ZHMWOVGZCINIHW-PQRKRRIQSA-N	162.141	-2.789	0	50	AAAA	in-vitro
O=C1CNC(=S)N1	1089842	UGWULZWUXSCWPX-UHFFFAOYSA-N	116.145	-1.009	0	50	AAAA	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	901090	NBFWIISVIFCMDK-RSJOWCBRSA-N	180.156	-2.466	0	50	AAAA	endogenous,in-vitro
NC(=O)CN1CCOCC1	20436848	BWRNWWSQZROEOA-UHFFFAOYSA-N	144.174	-1.196	0	50	AAAA	in-vitro
CNC(=S)NC(=N)N	33691246	SPLJCDGYZTYQQY-UHFFFAOYSA-N	132.192	-1.026	0	50	AAAA	
O=C(O)c1cn(CCO)nn1	36379848	BNFYIPJNVQYQDM-UHFFFAOYSA-N	157.129	-1.031	0	50	AAAA	in-vitro
OC[C@@H]1O[C@@H](O)[C@H](CO)O[C@@H]1O	105090729	HQAMJDIBKAKYMU-OMMKOOBNSA-N	180.156	-2.608	0	50	AAAA	in-vitro
NCC(O)CN	1693258	UYBWIEGTWASWSR-UHFFFAOYSA-N	90.126	-1.735	0	50	AAAA	in-vitro,metabolite
NCC1(CN)COC1	60120547	UOLJQFVDVUKOSG-UHFFFAOYSA-N	116.164	-1.080	0	50	AAAA	in-vitro
N[C@H]1COC[C@@H]1O	12957834	HQVKXDYSIGDGSY-IMJSIDKUSA-N	103.121	-1.295	0	50	AAAA	in-vitro
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	1532549	WQZGKKKJIJFFOK-SXUWKVJYSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
OCCN1CCN(CCO)CC1	19363644	VARKIGWTYBUWNT-UHFFFAOYSA-N	174.244	-1.411	0	50	AAAA	in-vitro
O=[N+]([O-])OCC(O)CO[N+](=O)[O-]	31483506	ASIGVDLTBLZXNC-UHFFFAOYSA-N	182.088	-1.236	0	50	AAAA	in-vitro
CC(=O)N[C@@H](CC(N)=O)C(=O)O	3137564	HXFOXFJUNFFYMO-BYPYZUCNSA-N	174.156	-1.549	0	50	AAAA	endogenous,in-man
O=C(O)C[C@]1(C(=O)O)O[C@@H]1C(=O)O	4028704	NEDLLNIZNWRDMG-CVYQJGLWSA-N	190.107	-1.232	0	50	AAAA	biogenic
O=C1COC[C@@H]2CNCCN12	35309297	MTCWTJKARNZOLR-LURJTMIESA-N	156.185	-1.183	0	50	AAAA	
CNC(=O)C[C@@H]1NCCNC1=O	85205433	CAFQTNHDLSRAEC-YFKPBYRVSA-N	171.200	-1.790	0	50	AAAA	in-vitro
O=C(O)CN1C(=O)CNC1=O	3394130	UYBPMPGSEWRTLG-UHFFFAOYSA-N	158.113	-1.377	0	50	AAAA	endogenous,in-vitro
CN(C)C[C@@H](N)C(=O)O	35024242	KEZRWUUMKVVUPT-SCSAIBSYSA-N	132.163	-1.040	0	50	AAAA	in-vitro
NCCn1cc(C(=O)O)nn1	50213513	ASIUNYPPVATDFV-UHFFFAOYSA-N	156.145	-1.065	0	50	AAAA	in-vitro
O[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	3861573	SRBFZHDQGSBBOR-STGXQOJASA-N	150.130	-2.582	0	50	AAAA	endogenous,in-vitro
Nc1nnn(CC(=O)O)n1	4294607	UEADUMUDFLTHOI-UHFFFAOYSA-N	143.106	-1.660	0	50	AAAA	in-vitro
NOCCOCCO	113672222	CMECGOAFIHUPBI-UHFFFAOYSA-N	121.136	-1.114	0	50	AAAA	
NC(=O)C1(N)CC(CO)C1	950757246	LBIMHDPGUJCOED-UHFFFAOYSA-N	144.174	-1.429	0	50	AAAA	
COC(=O)[C@@H](O)CC(=O)O	14585673	RTSODCRZYKSCLO-VKHMYHEASA-N	148.114	-1.005	0	50	AAAA	in-vitro
CNC[C@H](NC(C)=O)C(=O)O	39058198	PAIDTRITGXTLRV-YFKPBYRVSA-N	160.173	-1.205	0	50	AAAA	
O=C1NC(=O)[C@@H]2[C@H]1[C@@]1(CO)C=C[C@H]2O1	245226976	UZNMJFPMOGBOLQ-HOCYRETQSA-N	195.174	-1.425	0	50	AAAA	
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2020259	MBBZMMPHUWSWHV-BDVNFPICSA-N	195.215	-3.358	0	50	AAAA	biogenic,world
N[C@@]1(CO)CCC(=O)NC1=O	1857779818	OJJNCZDOACACKL-ZCFIWIBFSA-N	158.157	-1.887	0	50	AAAA	
N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O	1677289	GMKMEZVLHJARHF-RFZPGFLSSA-N	190.199	-1.020	0	50	AAAA	biogenic,in-vitro
NC(=O)CC[C@@H](N)C(N)=O	2560737	LCGISIDBXHGCDW-GSVOUGTGSA-N	145.162	-1.936	0	50	AAAA	in-vitro
O=Cc1cc(=O)[nH]c(=O)[nH]1	1686091	VUQNLIDVEFIQLP-UHFFFAOYSA-N	140.098	-1.124	0	50	AAAA	
OCCN1CCNCC1	19230137	WFCSWCVEJLETKA-UHFFFAOYSA-N	130.191	-1.116	0	50	AAAA	in-vitro
NCCn1nc(O)ccc1=O	19798159	KCIFZAWTIOZTBL-UHFFFAOYSA-N	155.157	-1.092	0	50	AAAA	in-vitro
O=C(O)[C@H]1C[C@H](P(=O)(O)O)CN1	206240683	MWVNKKCYYJUERJ-IUYQGCFVSA-N	195.111	-1.021	0	50	AAAA	
N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO	2384917	UFYKDFXCZBTLOO-TXICZTDVSA-N	195.171	-3.527	0	50	AAAA	endogenous,in-vitro
OC1CNC1	4682874	GMWFCJXSQQHBPI-UHFFFAOYSA-N	73.095	-1.050	0	50	AAAA	in-vitro
O=S(=O)(O)NCCCO	4697465	MDYZYBNXGNBMGE-UHFFFAOYSA-N	155.175	-1.239	0	50	AAAA	
O=C1O[C@@H]([C@H](O)[C@H](O)CO)C[C@@H]1O	4775449	MHORLLSHUAQLET-SLPGGIOYSA-N	192.167	-2.623	0	50	AAAA	
Nc1scn[n+]1N	33761575	FJYMWFFCCFOOMN-UHFFFAOYSA-O	117.157	-1.273	0	50	AAAA	
CS(=O)(=O)NN	100054549	VKHZYWVEBNIRLX-UHFFFAOYSA-N	110.138	-1.591	0	50	AAAA	in-vitro
O=C(O)[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	104372385	QPIYPWGWBLCOPY-ZANMDIOTSA-N	164.113	-2.490	0	50	AAAA	
COC(=O)[C@@H]1NCC[C@@H](O)[C@H]1O	1857778135	GPMSNDBYFDPQMP-HSUXUTPPSA-N	175.184	-1.757	0	50	AAAA	
N=C(NO)NCC[C@H](N)C(=O)O	2244322	KOBHCUDVWOTEKO-VKHMYHEASA-N	176.176	-1.708	0	50	AAAA	investigational
NC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	145387731	SDOFMBGMRVAJNF-OMMKOOBNSA-N	181.188	-3.619	0	50	AAAA	
C[C@H](O)C(=O)N(CCO)CCO	1698676	BHPGWLIKLOJOGR-LURJTMIESA-N	177.200	-1.820	0	50	AAAA	
O=CO[C@@H]1C[C@@H](C(=O)O)N(C=O)C1	220729211	DVZWZLHIJNIVKR-RITPCOANSA-N	187.151	-1.157	0	50	AAAA	
O[C@@H]1[C@H](O)CN[C@H]1CF	1857783207	YRROYABTKWLUBR-LMVFSUKVSA-N	135.138	-1.351	0	50	AAAA	
N=C(N)NC[C@H](N)C(=O)O	2384694	XNBJHKABANTVCP-REOHCLBHSA-N	146.150	-2.119	0	50	AAAA	in-vitro
COC(=O)[C@H](N)CCCNC(=N)N	2526291	ZDLDXNCMJBOYJV-RXMQYKEDSA-N	188.231	-1.250	0	50	AAAA	in-vitro
COC(=O)[C@@H]1CNNC(=O)C1	3134276	DLDWDQWZWAVSJB-BYPYZUCNSA-N	158.157	-1.200	0	50	AAAA	in-vitro
NC(=O)c1ncc[nH]c1=O	8657	SZPBAPFUXAADQV-UHFFFAOYSA-N	139.114	-1.131	0	50	AAAA	in-vivo
OC[C@H](O)[C@@H](O)CO	895271	UNXHWFMMPAWVPI-IMJSIDKUSA-N	122.120	-2.307	0	50	AAAA	biogenic,world
O=C1NC(=O)[C@]2(CCCNC2)N1	22014935	PLFDWSDBRBNQLQ-SSDOTTSWSA-N	169.184	-1.052	0	50	AAAA	in-vitro
OC[C@H]1NCC[C@@H](O)[C@H]1O	13601810	YZNNBIPIQWYLDM-PBXRRBTRSA-N	147.174	-1.938	0	50	AAAA	in-man
CN(C)c1n[nH]c(=O)[nH]c1=O	16121536	WFGXRCYNKCGOPE-UHFFFAOYSA-N	156.145	-1.476	0	50	AAAA	biogenic,in-vitro
C1CNC2NCCNC2N1	19202087	HQJLFRMMLKYIJX-UHFFFAOYSA-N	142.206	-1.976	0	50	AAAA	
O=C(O)CN1CCNCC1=O	39114992	VYKYEBFQKSINNA-UHFFFAOYSA-N	158.157	-1.497	0	50	AAAA	in-vitro
N[C@H](CO)C(=O)O	895342	MTCFGRXMJLQNBG-UWTATZPHSA-N	105.093	-1.609	0	50	AAAA	endogenous,world
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1532520	WQZGKKKJIJFFOK-QYESYBIKSA-N	180.156	-3.221	0	50	AAAA	biogenic,in-man
O=C(C[C@H]1NCCNC1=O)NC1CC1	95117666	HJMBRFAFAZBECD-SSDOTTSWSA-N	197.238	-1.257	0	50	AAAA	
OC[C@H]1CNC[C@@H](O)[C@@H]1O	3813668	QPYJXFZUIJOGNX-HSUXUTPPSA-N	147.174	-2.080	0	50	AAAA	in-man
NS(=O)(=O)C[C@H]1CCNC1	5134227	JFINOWIINSTUNY-YFKPBYRVSA-N	164.230	-1.116	0	50	AAAA	
CC(=O)N[C@@H](CC(=O)O)C(N)=O	2560825	FZLYWFSBVZNFHZ-BYPYZUCNSA-N	174.156	-1.549	0	50	AAAA	
CC(CN)(CN)CN	2570186	UGDSCHVVUPHIFM-UHFFFAOYSA-N	117.196	-1.131	0	50	AAAA	
CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	3861773	SCBBSJMAPKXHAH-BNWJMWRWSA-N	194.183	-2.567	0	50	AAAA	in-vitro
CN1CC(=O)N2CCNC[C@@H]2C1=O	14743731	WKWGCEBRIXQAHA-ZCFIWIBFSA-N	183.211	-1.741	0	50	AAAA	in-vitro
NCCNCCNCCN	19364225	VILCJCGEZXAXTO-UHFFFAOYSA-N	146.238	-1.917	0	50	AAAA	endogenous,fda
O=C1CC[C@H](N[C@H]2CCNC2)C(=O)N1	86730855	DSAVVNBGXYVQCF-BQBZGAKWSA-N	197.238	-1.257	0	50	AAAA	
NC(=O)[C@@H]1[C@H]2CNC[C@H]21	103523515	GLEUKLIFNNEVEM-SCDXWVJYSA-N	126.159	-1.063	0	50	AAAA	
Cc1c2[n+](=O)onc-2c(C)[n+]([O-])n1O	334138525	XCMLVKLRJFTWSQ-UHFFFAOYSA-N	199.146	-1.017	0	50	AAAA	
O=C1C[C@@]2(CCNC2)NCCN1	616573691	KFVVLBUPDHNXJU-MRVPVSSYSA-N	169.228	-1.172	0	50	AAAA	
Nc1cc(=O)[nH]c(=O)[nH]1	967278	LNDZXOWGUAIUBG-UHFFFAOYSA-N	127.103	-1.355	0	50	AAAA	in-vitro
NCC[C@H](O)CO	34273813	ARZSRJNMSIMAKS-BYPYZUCNSA-N	105.137	-1.312	0	50	AAAA	in-vitro
Cn1ncnc2c(=O)n(C)c(=O)nc1-2	342245	SLGRAIAQIAUZAQ-UHFFFAOYSA-N	193.166	-1.626	0	50	AAAA	aggregator,biogenic,in-vivo
CC(=O)Nc1c(N)[nH]c(=O)n(C)c1=O	2574224	POQOTWQIYYNXAT-UHFFFAOYSA-N	198.182	-1.386	0	50	AAAA	endogenous,in-man
NC1=NC(=O)C2=NC=NC2=N1	3640894	WWALCUZRHIEJIT-UHFFFAOYSA-N	149.113	-1.277	0	50	AAAA	biogenic
CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O	3956750	BJYPUAVFYCRNFH-ZFYZTMLRSA-N	193.199	-2.601	0	50	AAAA	in-vitro
COC(=O)c1n[nH]c(=O)[nH]1	5794136	AGPKBXZPKSLZOJ-UHFFFAOYSA-N	143.102	-1.115	0	50	AAAA	in-vitro
C[C@@H]1OC(=O)[C@H](O)[C@H](O)[C@H]1O	13549741	ZVAHHEYPLKVJSO-QMKXCQHVSA-N	162.141	-1.986	0	50	AAAA	
OC1(c2nnn[nH]2)CCNCC1	170617745	UPTLOLGYUYFUNE-UHFFFAOYSA-N	169.188	-1.229	0	50	AAAA	in-vitro
COC(=O)[C@@H](O)[C@H](O)C(=O)OC	1555575	PVRATXCXJDHJJN-IMJSIDKUSA-N	178.140	-1.946	0	50	AAAA	biogenic,in-vitro
O=[N+]([O-])OC[C@@H](CO)O[N+](=O)[O-]	5178963	GFVHBTOOPNJKLV-GSVOUGTGSA-N	182.088	-1.236	0	50	AAAA	in-vitro
CN1CCN(C)C(=O)C1=O	5395677	WWBHDWHAIVWDMT-UHFFFAOYSA-N	142.158	-1.083	0	50	AAAA	
NCCN1C[C@H](C(=O)O)CC1=O	82655545	DSIPVHWYFBXSRV-RXMQYKEDSA-N	172.184	-1.122	0	50	AAAA	in-vitro
NC(=O)NCCC[C@@H](N)C(=O)O	2166829	RHGKLRLOHDJJDR-SCSAIBSYSA-N	175.188	-1.153	0	50	AAAA	endogenous,in-vitro
NCCC(=O)N[C@@H](CO)C(=O)O	4762433	IEWBBVZHEXCSSS-BYPYZUCNSA-N	176.172	-2.103	0	50	AAAA	
NCC[C@H](N)C(=O)O	52986906	OGNSCSPNOLGXSM-VKHMYHEASA-N	118.136	-1.253	0	50	AAAA	endogenous,world
NOCC[C@H](N)C(=O)O	1531042	FQPGMQABJNQLLF-VKHMYHEASA-N	134.135	-1.321	0	50	AAAA	endogenous,in-man
B12B3[B-]14B1B4[B-]231	256055973	AWNWQLSEPRGSIC-UHFFFAOYSA-N	64.872	-2.285	0	50	AAAA	
NCCOCCN1C(=O)C=CC1=O	95883742	BNOJEMQYBHYBBX-UHFFFAOYSA-N	184.195	-1.113	0	50	AAAA	in-vitro
NN[C@H]1CCNC1	95616414	GENYDIZBHZPNTP-BYPYZUCNSA-N	101.153	-1.188	0	50	AAAA	in-vitro
O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O	4028703	NEDLLNIZNWRDMG-AWFVSMACSA-N	190.107	-1.232	0	50	AAAA	biogenic
N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	3861074	MSWZFWKMSRAUBD-DVKNGEFBSA-N	179.172	-3.255	0	50	AAAA	in-vitro,metabolite
CNC(=O)CC[C@H](N)C(=O)O	1529600	ONXPDKGXOOORHB-BYPYZUCNSA-N	160.173	-1.076	0	50	AAAA	in-vivo,metabolite
N[C@H](CCP(=O)(O)O)C(=O)O	1656225	DDOQBQRIEWHWBT-GSVOUGTGSA-N	183.100	-1.034	0	50	AAAA	in-vivo
CC(=O)[C@@H](O)CO	13517393	SEYLPRWNVFCVRQ-BYPYZUCNSA-N	104.105	-1.071	0	50	AAAA	in-vitro
C[C@H](O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	40919043	KOGFZZYPPGQZFZ-BJNUKLAGSA-N	192.211	-1.761	0	50	AAAA	investigational
O=C1O[C@@H]([C@H](O)CO)C(O)=C1O	100006137	CIWBSHSKHKDKBQ-MVHIGOERSA-N	176.124	-1.407	0	50	AAAA	endogenous,in-man
B1BBBBBC=CBBBB1	299888601	PWHTZDUTEHXWHV-UHFFFAOYSA-N	144.238	-5.929	0	50	AAAA	
Cc1nnc2n1C[C@@H](C(N)=O)NC2	307228379	HXWSCHMRBNKAEU-YFKPBYRVSA-N	181.199	-1.456	0	50	AAAA	
N=C(O)[C@@H](N)CO	94437874	MGOGKPMIZGEGOZ-REOHCLBHSA-N	104.109	-1.159	0	50	AAAA	in-vitro,metabolite
Nc1c(N)c(=O)c1=O	100018661	WUACDRFRFTWMHE-UHFFFAOYSA-N	112.088	-1.553	0	50	AAAA	in-vitro
OC[C@H]1O[C@@H](O)C[C@@H]1O	2504594	PDWIQYODPROSQH-VPENINKCSA-N	134.131	-1.553	0	50	AAAA	in-vitro
NC(=O)CN1CCN(CCO)CC1	21953368	OJEUKFXLIICKDY-UHFFFAOYSA-N	187.243	-1.918	0	50	AAAA	in-vitro
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO	90225648	BJHIKXHVCXFQLS-OTWZMJIISA-N	180.156	-3.377	0	50	AAAA	biogenic,in-vitro
O=C1NC[C@H](O)CC12CNC2	642882242	IIRVBVCKAVWMPW-RXMQYKEDSA-N	156.185	-1.543	0	50	AAAA	
NCc1nnc2n1C[C@H](C(=O)O)C2	1775954894	UFLQFKAOWZIMMF-SCSAIBSYSA-N	182.183	-1.006	0	50	AAAA	
O=C(O)[C@H](O)COP(=O)(O)O	3869934	OSJPPGNTCRNQQC-UWTATZPHSA-N	186.056	-1.459	0	50	AAAA	endogenous,in-man
OC12CN3CN(CN(C3)C1)C2	19327675	RKIKTSTYLUCZGR-UHFFFAOYSA-N	155.201	-1.463	0	50	AAAA	
NS(=O)(=O)CCn1ccnn1	307416798	ZNPUIBYWKWKUFN-UHFFFAOYSA-N	176.201	-1.433	0	50	AAAA	
N=C(NN)NCCC[C@H](N)C(=O)O	1544855	NCHSYZVVWKVWFQ-BYPYZUCNSA-N	189.219	-1.834	0	50	AAAA	in-vitro
C[C@H](N)C(=O)NCCC(N)=O	4762439	SFSHTGVHJGVBFR-BYPYZUCNSA-N	159.189	-1.675	0	50	AAAA	
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O[C@@H]12	253639162	ZHMWOVGZCINIHW-JMVOWJSSSA-N	162.141	-2.789	0	50	AAAA	in-vitro
O=C1CNC(=O)CN1	1529518	BXRNXXXXHLBUKK-UHFFFAOYSA-N	114.104	-1.768	0	50	AAAA	biogenic,in-vitro
O=C1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	4095505	WVMWZWGZRAXUBK-SYTVJDICSA-N	190.151	-2.113	0	50	AAAA	endogenous,in-man
NC(=O)[C@@H]1CNCCN1	20268617	BRYCUMKDWMEGMK-BYPYZUCNSA-N	129.163	-1.967	0	50	AAAA	in-vitro
O[C@H]1CCNC[C@@H]1O	6613556	IZXWMVPZODQBRB-WHFBIAKZSA-N	117.148	-1.299	0	50	AAAA	in-vitro
Nc1nc(=O)c(N)c[nH]1	34406024	BUXQSBATTZNERM-UHFFFAOYSA-N	126.119	-1.066	0	50	AAAA	
COC(=O)[C@@H](N)CCC(N)=O	35529671	GBDRMPRTNVKBAD-BYPYZUCNSA-N	160.173	-1.248	0	50	AAAA	
OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H]1O	44154410	RTUWTJAKZMHWBQ-KKQCNMDGSA-N	152.121	-1.605	0	50	AAAA	in-vitro
C[C@@H](O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	40919044	KOGFZZYPPGQZFZ-HEIBUPTGSA-N	192.211	-1.761	0	50	AAAA	investigational
CNC(=O)C[C@H]1NCCNC1=O	85205432	CAFQTNHDLSRAEC-RXMQYKEDSA-N	171.200	-1.790	0	50	AAAA	in-vitro
COCC(=O)NOCC(=O)N(C)C	308439443	YGLCAZPLECEUMY-UHFFFAOYSA-N	190.199	-1.231	0	50	AAAA	
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5732181	NALRCAPFICWVAQ-KVTDHHQDSA-N	164.157	-1.928	0	50	AAAA	biogenic,in-vitro
NC(=O)CNCCS(=O)(=O)O	1659811	DBXNUXBLKRLWFA-UHFFFAOYSA-N	182.201	-2.051	0	50	AAAA	in-vitro
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	5851505	MPCAJMNYNOGXPB-KVTDHHQDSA-N	164.157	-2.540	0	50	AAAA	in-vitro
N[C@@H]1COC1=O	25695493	NEUYIGRTSOYBCJ-UWTATZPHSA-N	87.078	-1.130	0	50	AAAA	
NC(=O)N(CCO)CCO	1606275	BQMXKMPREFOYHS-UHFFFAOYSA-N	148.162	-1.648	0	50	AAAA	in-vitro
NCCC(=O)NCCC(=O)O	1637971	DWCSTCCKNZMDHA-UHFFFAOYSA-N	160.173	-1.074	0	50	AAAA	biogenic,in-vitro
O=C1NC(=O)[C@@H]2[C@H]3C[C@@H]([C@H](O)[C@@H]3O)[C@@H]12	200541320	CHDWSHSRBHWOOL-XLCKTPMPSA-N	197.190	-1.753	0	50	AAAA	
C[C@@H](O)[C@H](N)C(=O)O	895103	AYFVYJQAPQTCCC-GBXIJSLDSA-N	119.120	-1.221	0	50	AAAA	endogenous,fda
NC(=O)[C@H](N)CCC(=O)O	2560808	AEFLONBTGZFSGQ-GSVOUGTGSA-N	146.146	-1.336	0	50	AAAA	in-vitro
O=C1C[C@@H](C(=O)O)NC(=O)N1	3869850	UFIVEPVSAGBUSI-REOHCLBHSA-N	158.113	-1.331	0	50	AAAA	endogenous,in-man
CC(=O)NCC[C@H](N)C(=O)O	1530424	YLZRFVZUZIJABA-YFKPBYRVSA-N	160.173	-1.076	0	50	AAAA	endogenous,in-man
Nc1nc(Cc2nnc(N)[nH]2)n[nH]1	5282314	MBNDVRNZPXEYHL-UHFFFAOYSA-N	180.175	-1.322	0	50	AAAA	
O=C(O)[C@]1(O)CCNC[C@H]1O	1857781222	YGJXQYYVIVJLFV-XINAWCOVSA-N	161.157	-1.844	0	50	AAAA	
CC1=N[C@H](C(=O)O)[C@@H](O)CN1	4521578	KIIBBJKLKFTNQO-WHFBIAKZSA-N	158.157	-1.178	0	50	AAAA	biogenic,in-vitro
NS(=O)(=O)N1CCC1	39053874	STIUWSWFXIBBKI-UHFFFAOYSA-N	136.176	-1.104	0	50	AAAA	
NCC(=O)NCCC(=O)O	1637970	YOKCETMQAPIAGM-UHFFFAOYSA-N	146.146	-1.464	0	50	AAAA	
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F	3956764	FIHYONSINSKFAH-VFUOTHLCSA-N	182.147	-2.244	0	50	AAAA	in-vitro
NC(=O)CO	4692578	TZGPACAKMCUCKX-UHFFFAOYSA-N	75.067	-1.536	0	50	AAAA	in-vitro
OCC1(O)CNC1	97463358	SVGVQQICUXXQHI-UHFFFAOYSA-N	103.121	-1.687	0	50	AAAA	in-vitro
O=C(N1CCNCC1)N1CCNCC1	34142277	WKSZAWDBMJQRKJ-UHFFFAOYSA-N	198.270	-1.083	0	50	AAAA	
CN1CCN2CCNC[C@H]2C1=O	54956952	AQERSHFVJCXUDR-ZETCQYMHSA-N	169.228	-1.268	0	50	AAAA	in-vitro
O[C@H]1CO[C@H](O)[C@@H]1O	1530431	FMAORJIQYMIRHF-NUNKFHFFSA-N	120.104	-1.943	0	50	AAAA	
N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O	2004603	UHBYWPGGCSDKFX-VKHMYHEASA-N	191.139	-1.426	0	50	AAAA	endogenous,in-man
OC[C@H]1CNCC[C@@H]1O	26898717	FQOGWNRPPJMSEC-RITPCOANSA-N	131.175	-1.051	0	50	AAAA	in-vitro
NC(=O)N[C@H]1C(=O)N=C(N)NC1=O	2525838	NCULITOVIKCFNW-UHFFFAOYSA-N	185.143	-3.006	0	50	AAAA	in-vitro
NC[C@H](O)CC[C@H](N)C(=O)O	1719890	YSMODUONRAFBET-UHNVWZDZSA-N	162.189	-1.502	0	50	AAAA	endogenous,in-man
C[C@@H](NC(=O)CCN)C(=O)O	2556515	OSOCQWFTTAPWEK-SCSAIBSYSA-N	160.173	-1.076	0	50	AAAA	
NOCC(=O)O	4689151	NQRKYASMKDDGHT-UHFFFAOYSA-N	91.066	-1.039	0	50	AAAA	in-vivo,metabolite
CS(=O)(=O)N1CCNCC1	19230021	ZZAKLGGGMWORRT-UHFFFAOYSA-N	164.230	-1.149	0	50	AAAA	in-vitro
C[C@H](O)[C@@H]1CN2C[C@H](O)C[C@H]2CN1	72233271	KQZJHCIGEBYPFC-MAUMQABQSA-N	186.255	-1.226	0	50	AAAA	
C[C@@H](O)[C@H](N)CO	2436826	MUVQIIBPDFTEKM-QWWZWVQMSA-N	105.137	-1.313	0	50	AAAA	in-vivo
N[C@@H](CC(=O)NCC(=O)O)C(=O)O	4533721	ZTEDWFWBGPKUOD-VKHMYHEASA-N	190.155	-2.011	0	50	AAAA	endogenous,in-man
O=C1NC[C@H](CO)C(=O)N1	13511685	PHZYVYNJYQDDHK-GSVOUGTGSA-N	144.130	-1.566	0	50	AAAA	in-vitro
C[C@@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	306457093	UTJYMNZLKFABJE-UOYQFSTFSA-N	162.185	-1.530	0	50	AAAA	
O=C(O)CN1C(=O)C=CC1=O	1510914	GBKPNGVKZQBPCZ-UHFFFAOYSA-N	155.109	-1.004	0	50	AAAA	in-vitro
OC[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	4403354	MPCAJMNYNOGXPB-UNTFVMJOSA-N	164.157	-2.540	0	50	AAAA	in-vitro
O[C@H]1C2OC3OC1[C@H](O)C(O3)[C@H]2O	100056950	WJJFNSGWGPSKAO-XGGNRXRBSA-N	190.151	-2.451	0	50	AAAA	
N[C@@H](Cc1c[nH]cn1)C(=O)OCCO	116816455	PFULGCLBYIDEMO-ZETCQYMHSA-N	199.210	-1.185	0	50	AAAA	
NCC(=O)N[C@H](CC(N)=O)C(=O)O	1737952	FUESBOMYALLFNI-GSVOUGTGSA-N	189.171	-2.610	0	50	AAAA	endogenous,in-man
CN(CCOP(=O)(O)O)C(=N)N	2029729	FOIPWTMKYXWFGC-UHFFFAOYSA-N	197.131	-1.079	0	50	AAAA	investigational
OC[C@H](O)CN1CCOCC1	19419123	VZBNUEHCOOXOHR-SSDOTTSWSA-N	161.201	-1.328	0	50	AAAA	in-vitro
CN1CCN[C@H]2CS(=O)(=O)C[C@H]21	253495920	WBWUZBIWPSLOKX-NKWVEPMBSA-N	190.268	-1.313	0	50	AAAA	
COC(=O)[C@H]1CCS(=O)(=O)CN1	1772718208	XSDOJZGLCABOPZ-RXMQYKEDSA-N	193.224	-1.106	0	50	AAAA	
CNC(=O)C(=O)O	1529079	FMNLVGDFBCBTJZ-UHFFFAOYSA-N	103.077	-1.183	0	50	AAAA	in-vitro
NC1([C@@H]2NC(=O)NC2=O)CC1	213709761	GSFQRAIUTIHVBJ-GSVOUGTGSA-N	155.157	-1.314	0	50	AAAA	
O=P(O)(O)NP(=O)(O)O	263621374	GNGSOPFGGKKDQP-UHFFFAOYSA-N	176.989	-1.239	0	50	AAAA	in-vitro
OC[C@]1(O)OC[C@H](O)[C@H]1O	895173	LQXVFWRQNMEDEE-LMVFSUKVSA-N	150.130	-2.581	0	50	AAAA	in-vitro
CCOC(=O)CNC(=O)CN	1594572	LFAVEINQLWIXRA-UHFFFAOYSA-N	160.173	-1.376	0	50	AAAA	in-vitro
OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O	3809846	ZCXUVYAZINUVJD-UKFBFLRUSA-N	182.147	-2.244	0	50	AAAA	in-man
CC1(C)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O	205361313	YYRCAUCEKVOTRM-RITPCOANSA-N	198.222	-1.143	0	50	AAAA	
O=S1(=O)CCN[C@@H]2COCCN21	1535640647	QCKLMGXILROYAX-LURJTMIESA-N	192.240	-1.422	0	50	AAAA	
O[C@H]1CNC2(CCOCC2)[C@H]1O	1857529534	SUYQSOZPTSAULO-BQBZGAKWSA-N	173.212	-1.139	0	50	AAAA	
NCCOCCO	1760798	GIAFURWZWWWBQT-UHFFFAOYSA-N	105.137	-1.046	0	50	AAAA	
NC(=O)[C@H]1CNC(=O)C1	4301265	BJSCOTHGFJMOOE-GSVOUGTGSA-N	128.131	-1.392	0	50	AAAA	in-vitro
C[C@H](N)C(=O)N[C@@H](C)C(N)=O	2579083	DFQJATWYPJPAEU-IMJSIDKUSA-N	159.189	-1.676	0	50	AAAA	
NC1[C@H]2CS(=O)(=O)C[C@H]12	211858069	OHGMDNVZDOEAHU-IMJSIDKUSA-N	147.199	-1.012	0	50	AAAA	
COC(=O)[C@H]1CNC(=O)C1=O	212016116	LAJJGOPVBDMZNM-VKHMYHEASA-N	157.125	-1.526	0	50	AAAA	
C[C@](N)(CO)C(=O)O	2042820	CDUUKBXTEOFITR-BYPYZUCNSA-N	119.120	-1.219	0	50	AAAA	in-vitro
Cn1c(O)c(C=O)c(=O)n(C)c1=O	5712802	QNLODLSTPLTSPI-UHFFFAOYSA-N	184.151	-1.398	0	50	AAAA	
O[C@H]1[C@@H](O)[C@H]2CO[C@H](O2)[C@@H]1O	13543680	TWNIBLMWSKIRAT-FPRJBGLDSA-N	162.141	-2.176	0	50	AAAA	in-vitro
CN1CCN(CCCN)C(=O)C1=O	61797544	QALHEBMTZZNNLP-UHFFFAOYSA-N	185.227	-1.364	0	50	AAAA	
CN1C(=O)C[C@H](O)C1=O	4538115	NLKACWKSCREJEL-VKHMYHEASA-N	129.115	-1.264	0	50	AAAA	in-vitro
O=S1(=O)C[C@H]2NCCN[C@H]2C1	32496996	XBPSKZNDAZYXNY-OLQVQODUSA-N	176.241	-1.655	0	50	AAAA	in-vitro
O[C@H]1[C@H]2CNC[C@H]1OC2	238722037	TWEISKJFQUHRBG-JKUQZMGJSA-N	129.159	-1.035	0	50	AAAA	
O=C(O)C(=O)N1CCNCC1	2456218	OOLCKTWCPKNNOG-UHFFFAOYSA-N	158.157	-1.497	0	50	AAAA	in-vitro
O=C1CN[C@@H](C2CNCNC2)CN1	669379230	YEGXSYYHLFUKDO-SSDOTTSWSA-N	184.243	-2.159	0	50	AAAA	
O=C(O)CN1CC(=O)NC1=O	4384386	MYXWHYDWUWIFRA-UHFFFAOYSA-N	158.113	-1.377	0	50	AAAA	in-vitro
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	3861281	SHZGCJCMOBCMKK-YJRYQGEOSA-N	164.157	-2.194	0	50	AAAA	endogenous,in-man
NC(=O)C[C@H]1NC(=S)NC1=O	33846244	BAKJTLMPKPRHBK-UWTATZPHSA-N	173.197	-1.765	0	50	AAAA	
NC(=O)[C@H]1[C@H](N)[C@H]2C=C[C@H]1O2	100163233	TTWXSENPKHNTJG-KVTDHHQDSA-N	154.169	-1.248	0	50	AAAA	
O=c1cc(N2CCOCC2)[nH]c(=O)[nH]1	5670157	WIUZPFOTDMLSHR-UHFFFAOYSA-N	197.194	-1.100	0	50	AAAA	
O=C1CCN2C(=O)CNC[C@H]2CN1	2325712147	XDXYBWLZBGRHIN-LURJTMIESA-N	183.211	-1.693	0	50	AAAA	
CN1CCNC(=O)[C@H]1CC(=O)O	1926701	FQKYGXLDOAFGCC-RXMQYKEDSA-N	172.184	-1.109	0	50	AAAA	in-vitro
O[Cl+2](O)O	1857524260	UFWVEDMWKRGJKF-UHFFFAOYSA-N	86.474	-1.671	0	50	AAAA	
C[C@@H](O)C(=O)OC[C@@H](O)CO	1718586	RSGINGXWCXYMQU-UHNVWZDZSA-N	164.157	-1.736	0	50	AAAA	
C[C@H](NC(=O)CN)C(=O)O	1730665	VPZXBVLAVMBEQI-VKHMYHEASA-N	146.146	-1.466	0	50	AAAA	endogenous,in-vitro
NCc1nnn[nH]1	5183370	ZHCLIFKUVIFYBY-UHFFFAOYSA-N	99.097	-1.342	0	50	AAAA	in-vitro
OC(O)CN1CCOCC1	253496154	MHESXABHYGORSU-UHFFFAOYSA-N	147.174	-1.371	0	50	AAAA	in-vitro
O=C1NS(=O)(=O)[C@H]2CCCN[C@H]12	306864248	KACIOJPSSPRLQD-WHFBIAKZSA-N	190.224	-1.433	0	50	AAAA	
NC(=O)CCC(N)=O	1235985	SNCZNSNPXMPCGN-UHFFFAOYSA-N	116.120	-1.263	0	50	AAAA	
COC(=O)CC[C@H](N)C(N)=O	2389671	RIHQXJOXJCGWRD-BYPYZUCNSA-N	160.173	-1.248	0	50	AAAA	in-vitro
Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1	95953048	CLGFIVUFZRGQRP-UHFFFAOYSA-N	167.128	-1.478	0	50	AAAA	endogenous,in-man
NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	100467478	BKMPLVDTVGNJRQ-KAZBKCHUSA-N	180.163	-1.202	0	50	AAAA	
O=C(O)CNC1=NCCN1	1592098	FITFYSPDBODJFN-UHFFFAOYSA-N	143.146	-1.380	0	50	AAAA	
O[C@H]([C@@H]1CO1)[C@@H](O)[C@H]1CO1	4963497	AAFJXZWCNVJTMK-GUCUJZIJSA-N	146.142	-1.494	0	50	AAAA	investigational
Cn1nnc(N)n1	16954943	AZUKLCJYWVMPML-UHFFFAOYSA-N	99.097	-1.208	0	50	AAAA	in-vitro
NC(=O)CCN1CCNCC1	20436560	VVWMANLRLRFZIZ-UHFFFAOYSA-N	157.217	-1.233	0	50	AAAA	in-vitro
O=C(O)[C@@H]1C[C@H]2O[C@H]1[C@H](O)[C@H]2O	306392345	ZZTJOHOETCDWML-VFUOTHLCSA-N	174.152	-1.420	0	50	AAAA	
N[C@@H]1COC[C@@H]1n1cc(CO)nn1	307216245	LSHPGEKVXGRIML-RQJHMYQMSA-N	184.199	-1.331	0	50	AAAA	
COCCNC(=O)CN	4218734	XPQDNNPZEVSCNB-UHFFFAOYSA-N	132.163	-1.292	0	50	AAAA	in-vitro
NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	104866627	JCZPMGDSEAFWDY-KKQCNMDGSA-N	195.171	-4.092	0	50	AAAA	
NC(=O)c1cnc[nH]c1=O	8672865	ZOSXLRUOBVSFQV-UHFFFAOYSA-N	139.114	-1.131	0	50	AAAA	in-vitro
CS(=O)(=O)CC(N)=O	2165154	ZBLUAVADFAWYLL-UHFFFAOYSA-N	137.160	-1.484	0	50	AAAA	
Nc1nncn1CC(=O)O	227173267	JBGQHGQVIJFJNE-UHFFFAOYSA-N	142.118	-1.055	0	50	AAAA	
N[C@]1(CO)CCCN(CCO)C1	885346565	VOTILTBIXBODQF-MRVPVSSYSA-N	174.244	-1.236	0	50	AAAA	
OC[C@@]12CNC[C@@H](COC1)[C@@H]2O	1857783414	MZDUWSTUYVFYRL-FXQIFTODSA-N	173.212	-1.424	0	50	AAAA	
COC(=O)[C@@H]1CO[C@@H](CN)CO1	1875355058	YNFPZECETDUYIL-WDSKDSINSA-N	175.184	-1.098	0	50	AAAA	
OC[C@H]1O[C@H](O)C[C@@H]1O	5224543	PDWIQYODPROSQH-LMVFSUKVSA-N	134.131	-1.553	0	50	AAAA	in-vitro
O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO	2516866	BJHIKXHVCXFQLS-PQLUHFTBSA-N	180.156	-3.377	0	50	AAAA	endogenous,investigational
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	3860903	WQZGKKKJIJFFOK-PQMKYFCFSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
NC(=O)C1(N)CCOCC1	37870555	GIQLCQSZZQXKAS-UHFFFAOYSA-N	144.174	-1.020	0	50	AAAA	in-vitro
O[C@H]1CNCCOC1	104675152	AJQUDIYIICBQDR-YFKPBYRVSA-N	117.148	-1.033	0	50	AAAA	in-vitro
O=C(O)Cc1c[nH]c(=O)[nH]c1=O	1678487	ZVGODTQUYAKZMK-UHFFFAOYSA-N	170.124	-1.310	0	50	AAAA	in-vitro
O=C(O)/C=C/C(=O)NCC(=O)O	2252007	JKCBZBFTTXFZGH-OWOJBTEDSA-N	173.124	-1.172	0	50	AAAA	
CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	4283898	OHWCAVRRXKJCRB-XUVCUMPTSA-N	178.184	-1.540	0	50	AAAA	in-vivo
Cn1nnc(Nc2nnn(C)n2)n1	4834367	HWSZJBKYZFIIOM-UHFFFAOYSA-N	181.163	-1.523	0	50	AAAA	
C[C@@H](C(N)=O)n1cc(N)nn1	685952360	HTBYYAPEHXSXTH-VKHMYHEASA-N	155.161	-1.093	0	50	AAAA	
O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O	3860202	SRBFZHDQGSBBOR-KLVWXMOXSA-N	150.130	-2.582	0	50	AAAA	endogenous,in-man
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4097153	WQZGKKKJIJFFOK-URLGYRAOSA-N	180.156	-3.221	0	50	AAAA	in-vitro
Cn1c(=O)[nH]c2nc[nH]c2c1=O	13517144	MVOYJPOZRLFTCP-UHFFFAOYSA-N	166.140	-1.050	0	50	AAAA	endogenous,world
Nc1nc(N2CCNCC2)cc(=O)[nH]1	40457264	NYEWZEPPLCRLNF-UHFFFAOYSA-N	195.226	-1.238	0	50	AAAA	in-vitro
O=S1(=O)CCNC(O)=N1	71773645	UDGPVCFISKTWHT-UHFFFAOYSA-N	150.159	-1.167	0	50	AAAA	
O[C@@H]1[C@@H](O)[C@H]2OC[C@@H](O2)[C@@H]1O	100006659	TWNIBLMWSKIRAT-PHYPRBDBSA-N	162.141	-2.176	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](N)[C@@H]1O	247963402	GJFIBNOHCLHAOT-ULQPCXBYSA-N	193.199	-2.601	0	50	AAAA	in-vitro
O=[N+]([O-])OC(CO)CO	1845947	QYZBMMOLPVKAPU-UHFFFAOYSA-N	137.091	-1.452	0	50	AAAA	in-vitro
N[C@H](C(=O)O)[C@@H](N)C(=O)O	38232976	PGNYNCTUBKSHHL-XIXRPRMCSA-N	148.118	-2.190	0	50	AAAA	in-vitro
OCCNC(CO)(CO)CO	2510087	OTWJRAWXTDGSDT-UHFFFAOYSA-N	165.189	-2.716	0	50	AAAA	in-vitro
CN1CCN[C@H](C(N)=O)C1=O	139171469	HRLLCGJWAXGXLA-SCSAIBSYSA-N	157.173	-2.098	0	50	AAAA	
OC1(c2c[nH]nn2)CNC1	306208885	RZOOQBGEPYGPSS-UHFFFAOYSA-N	140.146	-1.405	0	50	AAAA	
O[C@H]1CO[C@@H](O)C[C@H]1O	4283891	ZVQAVWAHRUNNPG-MROZADKFSA-N	134.131	-1.553	0	50	AAAA	
Cn1c2c(c(=O)n(C)c1=O)COC2=O	5670008	UCIQSCIRXXCLTG-UHFFFAOYSA-N	196.162	-1.246	0	50	AAAA	
CN(C)C[C@H](O)CO	407009	QCMHUGYTOGXZIW-YFKPBYRVSA-N	119.164	-1.099	0	50	AAAA	
CN(C)C[C@@H](O)CO	407010	QCMHUGYTOGXZIW-RXMQYKEDSA-N	119.164	-1.099	0	50	AAAA	
NCC(=O)N[C@@H](CC(N)=O)C(=O)O	1813010	FUESBOMYALLFNI-VKHMYHEASA-N	189.171	-2.610	0	50	AAAA	endogenous,in-man
CC[C@H](N)C(=O)NCC(=O)O	2560916	SVHUWZOIWWJJJM-BYPYZUCNSA-N	160.173	-1.076	0	50	AAAA	
C[C@]1(C(=O)NCCO)CNCCO1	19686438	MLFJFOORFIBSPP-MRVPVSSYSA-N	188.227	-1.527	0	50	AAAA	
CN1C[C@@H](N)[C@H](O)C1	34278490	CIQOTANLSZEILP-RFZPGFLSSA-N	116.164	-1.380	0	50	AAAA	
CC[C@@H]1NC(=O)[C@H]2C[C@H](O)CN2C1=O	205361376	JRWNAONCYGQZAU-LYFYHCNISA-N	198.222	-1.143	0	50	AAAA	
NC(=O)NCNC(=O)NCO	34768675	WLGQMXHAYCPQSL-UHFFFAOYSA-N	162.149	-2.139	0	50	AAAA	
NC(=O)c1ncn(CC(=O)O)n1	328579361	CMLHYHSPLZQNML-UHFFFAOYSA-N	170.128	-1.538	0	50	AAAA	
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	1532813	SHZGCJCMOBCMKK-KGJVWPDLSA-N	164.157	-2.194	0	50	AAAA	endogenous,in-man
CN1CCNC[C@@H]1C(=O)O	89223304	CCOAGJXNPXLMGI-RXMQYKEDSA-N	144.174	-1.025	0	50	AAAA	in-vitro
CS(=O)(=O)N1C[C@H]2C[C@H]1CN2	242547655	KQFMRBHXRDGEAH-RITPCOANSA-N	176.241	-1.008	0	50	AAAA	
CNC(=O)[C@@H]1CC(=O)N(C2CNC2)C1	669371763	ZFBYMPYVCQEOKI-ZCFIWIBFSA-N	197.238	-1.447	0	50	AAAA	
OCCOCCO	1668756	MTHSVFCYNBDYFN-UHFFFAOYSA-N	106.121	-1.012	0	50	AAAA	in-vitro
NC(=O)CC[C@H](N)C(=O)O	1532526	ZDXPYRJPNDTMRX-VKHMYHEASA-N	146.146	-1.336	0	50	AAAA	endogenous,fda
CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	13545122	OHWCAVRRXKJCRB-TYDWOXHJSA-N	178.184	-1.540	0	50	AAAA	in-vitro
CNC(=O)c1noc(CN)n1	33414645	IHCLUHJPHXLHTB-UHFFFAOYSA-N	156.145	-1.112	0	50	AAAA	in-vitro
O=C(NCO)NCNC(=O)NCO	96675088	MQJZXOYNQRTOJE-UHFFFAOYSA-N	192.175	-2.558	0	50	AAAA	
O=BOB(O)OB(OB=O)OB=O	257355087	LKBSIQGGEXURSL-UHFFFAOYSA-N	183.060	-3.091	0	50	AAAA	
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O	897178	YWXYYJSYQOXTPL-JGWLITMVSA-N	191.139	-1.278	0	50	AAAA	in-vitro
NCC(=O)NCC(N)=O	1605642	DJGACOXTAHQLTD-UHFFFAOYSA-N	131.135	-2.453	0	50	AAAA	in-vitro
CN(C)[C@@]1(C(N)=O)CCNC1	213752690	HUAZBRRTYINBPZ-ZETCQYMHSA-N	157.217	-1.235	0	50	AAAA	
OCC12CNCC1CNC2	601012585	OSAJOJGUIQKBQS-UHFFFAOYSA-N	142.202	-1.212	0	50	AAAA	
NOCCOCCON	113701576	ZESQVNWRUDEXNZ-UHFFFAOYSA-N	136.151	-1.216	0	50	AAAA	
CCS(=O)(=O)CC(N)=O	146623464	PVTYEZXVIDJKOU-UHFFFAOYSA-N	151.187	-1.094	0	50	AAAA	
N[C@H]1CS(=O)(=O)C[C@@H]1N	19702055	SHSRKYMXSFBHOU-IMJSIDKUSA-N	150.203	-1.931	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H]2CO[C@@H]([C@H]2O)[C@H]1O	202441041	LYLSUYCOHWVOFS-NEVCITSRSA-N	176.168	-1.522	0	50	AAAA	
CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17143134	NALRCAPFICWVAQ-ZXXMMSQZSA-N	164.157	-1.928	0	50	AAAA	in-vitro
O=CO[C@H]1C[C@@H](C(=O)O)N(C=O)C1	220729140	DVZWZLHIJNIVKR-WDSKDSINSA-N	187.151	-1.157	0	50	AAAA	
OC[C@@]1(O)OC[C@H](O)[C@H]1O	895172	LQXVFWRQNMEDEE-VPENINKCSA-N	150.130	-2.581	0	50	AAAA	in-vitro
C[C@@H](O)C(=O)OC[C@H](O)CO	1718584	RSGINGXWCXYMQU-RFZPGFLSSA-N	164.157	-1.736	0	50	AAAA	
CN(CCN)CCN	22028704	HYSQEYLBJYFNMH-UHFFFAOYSA-N	117.196	-1.164	0	50	AAAA	in-vitro
NC[C@@H]1O[C@H](O)[C@H](N)[C@H](O)[C@H]1O	257346570	SQTHUUHOUPJYLK-GNFDWLABSA-N	178.188	-3.289	0	50	AAAA	
O=C1COC[C@H](CO)N1	95093134	FOJNXDWRHDVNIW-BYPYZUCNSA-N	131.131	-1.506	0	50	AAAA	
O=C1CO[C@H](CO)CN1	38532503	DMELBDGPDOJCTC-BYPYZUCNSA-N	131.131	-1.506	0	50	AAAA	in-vitro
CO[C@@H]1CS(=O)(=O)C[C@H]1N	95346846	RGCPQFSZQKZLLD-RFZPGFLSSA-N	165.214	-1.243	0	50	AAAA	
O=C(NCO)NCO	1673590	QUBQYFYWUJJAAK-UHFFFAOYSA-N	120.108	-1.815	0	50	AAAA	in-vitro
O=C1N[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	168802994	XTCGLTVNRHPGDH-QMKXCQHVSA-N	143.142	-1.774	0	50	AAAA	in-vitro
O=C(O)[C@H]1CCS(=O)(=O)CN1	1554770379	HVHWJEAZLNXDAE-SCSAIBSYSA-N	179.197	-1.195	0	50	AAAA	
NCCNC(N)=S	39418026	OBZQBTMCGHWOBR-UHFFFAOYSA-N	119.193	-1.222	0	50	AAAA	
O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1	100009542	AAWZDTNXLSGCEK-WYWMIBKRSA-N	192.167	-2.321	0	50	AAAA	endogenous,in-man
O=C(O)C(=O)C[C@H](O)[C@H](O)CO	1532568	WPAMZTWLKIDIOP-WVZVXSGGSA-N	178.140	-2.256	0	50	AAAA	in-vivo,metabolite
N[C@H](C[C@@H](N)C(=O)O)C(=O)O	1689058	LOPLXECQBMXEBQ-PWNYCUMCSA-N	162.145	-1.800	0	50	AAAA	
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	3861280	SHZGCJCMOBCMKK-HGVZOGFYSA-N	164.157	-2.194	0	50	AAAA	endogenous,in-man
C[C@]1(F)C(=O)O[C@H](CO)[C@H]1O	95644312	VNCJYMKHJWVTPK-ZMIZWQJLSA-N	164.132	-1.007	0	50	AAAA	in-vitro
CCC(C(N)=O)C(N)=O	1627216	JPTLLABTZRFJGC-UHFFFAOYSA-N	130.147	-1.017	0	50	AAAA	in-vitro
N[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	12953603	RQBSUMJKSOSGJJ-KKQCNMDGSA-N	149.146	-2.616	0	50	AAAA	in-vitro
NCCn1cc(C(=O)O)c(O)nc1=O	409442645	YSXDANFLGKDXIV-UHFFFAOYSA-N	199.166	-1.394	0	50	AAAA	
COC(=O)[C@H]1CNC(=O)CN1	72266165	KLAVLUWNPFSXTG-SCSAIBSYSA-N	158.157	-1.753	0	50	AAAA	
O=c1ccn(CCO)c(=O)[nH]1	2571650	WPOIKUYNYCMJLT-UHFFFAOYSA-N	156.141	-1.471	0	50	AAAA	
CC(=O)NC(C(=O)O)C(=O)O	34383966	JFTHBDBUVHRREF-UHFFFAOYSA-N	161.113	-1.340	0	50	AAAA	
OC[C@@H]1O[C@H](O)C[C@H](O)[C@@H]1O	901499	PMMURAAUARKVCB-BXKVDMCESA-N	164.157	-2.192	0	50	AAAA	endogenous
N[C@@H](C[C@H](O)C(=O)O)C(=O)O	901639	HBDWQSHEVMSFGY-HRFVKAFMSA-N	163.129	-1.766	0	50	AAAA	endogenous,in-man
Nn1cnnc1	4692512	FMCUPJKTGNBGEC-UHFFFAOYSA-N	84.082	-1.008	0	50	AAAA	in-vitro
O=C1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	100054783	VYEGBDHSGHXOGT-PKTMPMCPSA-N	178.140	-3.626	0	50	AAAA	in-vitro
N[C@H](CS(=O)(=O)O)C(=O)O	3861739	XVOYSCVBGLVSOL-UWTATZPHSA-N	169.158	-1.714	0	50	AAAA	endogenous,in-man
NC[C@@H]1COC[C@H]1n1cc(CO)nn1	1536221395	BHNAGQZBFBLTLF-HTRCEHHLSA-N	198.226	-1.083	0	50	AAAA	
NC(=O)NCCO	1587868	CLAHOZSYMRNIPY-UHFFFAOYSA-N	104.109	-1.353	0	50	AAAA	
COC(=O)C[C@H]1CNC(N)=NC1=O	22126971	XEGWHEDDHDXCOG-BYPYZUCNSA-N	185.183	-1.390	0	50	AAAA	
CNC(=O)CC[C@@H](N)C(=O)O	1583691	ONXPDKGXOOORHB-SCSAIBSYSA-N	160.173	-1.076	0	50	AAAA	
CO[C@H]1O[C@H](OC)[C@H](O)[C@@H]1O	34085309	WNGXQPRWPICLEF-FSIIMWSLSA-N	164.157	-1.317	0	50	AAAA	
CN1CC[C@@H](S(N)(=O)=O)C1=O	157457664	UVTKASFRDINUKG-SCSAIBSYSA-N	178.213	-1.494	0	50	AAAA	
N[C@H]1C[C@H](N)[C@H](N)C1	1857782958	FRVWVCANHXBAOJ-ZGQXEFDQSA-N	115.180	-1.238	0	50	AAAA	
CC(N)(CO)CO	967755	UXFQFBNBSPQBJW-UHFFFAOYSA-N	105.137	-1.312	0	50	AAAA	in-vitro,metabolite
N[C@@H](CNC(=O)C(=O)O)C(=O)O	1529886	NEEQFPMRODQIKX-REOHCLBHSA-N	176.128	-2.401	0	50	AAAA	endogenous,in-man
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	2597049	WQZGKKKJIJFFOK-FPRJBGLDSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
OC[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1O	5224720	PMMURAAUARKVCB-KCDKBNATSA-N	164.157	-2.192	0	50	AAAA	endogenous
O=C1CNCC(=O)N1	59268941	CYJAWBVQRMVFEO-UHFFFAOYSA-N	114.104	-1.768	0	50	AAAA	in-vitro
O=C(O)[C@H]1CNCCS(=O)(=O)C1	307357343	CNNDWLCHENROGI-YFKPBYRVSA-N	193.224	-1.295	0	50	AAAA	
O[C@@H]1[C@H](O)CNC12CCOCC2	1857778266	SUYQSOZPTSAULO-RNFRBKRXSA-N	173.212	-1.139	0	50	AAAA	
O[C@@H]1COC2(CCNCC2)[C@@H]1O	1857780983	AWGAQXJLHAPPJB-RNFRBKRXSA-N	173.212	-1.139	0	50	AAAA	
C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2242978	BUQICHWNXBIBOG-LMVFSUKVSA-N	190.199	-1.716	0	50	AAAA	endogenous,in-vitro
N[C@@H]1CCC(=O)NC1=O	5133397	NPWMTBZSRRLQNJ-GSVOUGTGSA-N	128.131	-1.250	0	50	AAAA	biogenic,in-vitro
CS(=O)(=O)OS(C)(=O)=O	4521659	IZDROVVXIHRYMH-UHFFFAOYSA-N	174.199	-1.078	0	50	AAAA	in-vitro
C[C@@H](O)[C@@H](N)C(N)=O	4761899	PZUOEYPTQJILHP-PWNYCUMCSA-N	118.136	-1.820	0	50	AAAA	
N[C@H]1[C@@H](O)C[C@H](CO)[C@@H](O)[C@@H]1O	87492905	PFDAVRXLZIYAFH-VOQCIKJUSA-N	177.200	-2.591	0	50	AAAA	in-vitro
O=C1C=CC(=O)N1N1C(=O)C=CC1=O	77028633	PCNTZEWNQWMZCG-UHFFFAOYSA-N	192.130	-1.249	0	50	AAAA	
CN(C)[C@]1(C(N)=O)CCNC1	213752622	HUAZBRRTYINBPZ-SSDOTTSWSA-N	157.217	-1.235	0	50	AAAA	
OC[C@@H](O)CN1CCNCC1	22590355	UXQHRRWIFFJGMQ-ZETCQYMHSA-N	160.217	-1.755	0	50	AAAA	
COC(=O)CNC(=O)CN	2168344	XXNZVJWJWMVONK-UHFFFAOYSA-N	146.146	-1.766	0	50	AAAA	in-vitro
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	3860469	MSWZFWKMSRAUBD-UKFBFLRUSA-N	179.172	-3.255	0	50	AAAA	endogenous,world
CS(=O)(=O)N1CC[C@H](N)C1	42684331	UDYSDVVJHGYAHB-YFKPBYRVSA-N	164.230	-1.021	0	50	AAAA	in-vitro
N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	44699278	WCWOEQFAYSXBRK-FDROIEKHSA-N	179.172	-3.255	0	50	AAAA	in-vitro
COC(=O)C(CN)CN	77031869	FECXFRRSZGZESE-UHFFFAOYSA-N	132.163	-1.307	0	50	AAAA	in-vitro
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O	100247797	IZSRJDGCGRAUAR-UOWFLXDJSA-N	194.139	-3.285	0	50	AAAA	endogenous,in-vitro
CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O	3848611	OHWCAVRRXKJCRB-ZFYZTMLRSA-N	178.184	-1.540	0	50	AAAA	
OC[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O	3860326	PMMURAAUARKVCB-ARQDHWQXSA-N	164.157	-2.192	0	50	AAAA	endogenous,in-man
O=c1[nH]nc2n1CCNC2	25950332	SWOTWEKUILBXMG-UHFFFAOYSA-N	140.146	-1.325	0	50	AAAA	in-vitro
C[C@H](O)CNN	19167294	OWXTVVMIMIRMLL-VKHMYHEASA-N	90.126	-1.170	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](CO)[C@@H](O)C[C@H]1O	140511753	TTXGMVXSNBMYNY-BDVNFPICSA-N	178.184	-1.538	0	50	AAAA	
O=C(O)CCCn1c(=O)[nH][nH]c1=O	167998035	AQURIHZWVLCBGN-UHFFFAOYSA-N	187.155	-1.271	0	50	AAAA	
OC[C@@H](O)[C@H](O)CO	895269	UNXHWFMMPAWVPI-QWWZWVQMSA-N	122.120	-2.307	0	50	AAAA	endogenous,in-man
O=C(O)[C@H]1CNCCN1	19371708	JSSXHAMIXJGYCS-SCSAIBSYSA-N	130.147	-1.368	0	50	AAAA	in-vitro
CN[C@@]1(C(N)=O)CCNC1	307663923	JMZLIAADQWLNEC-LURJTMIESA-N	143.190	-1.577	0	50	AAAA	
O=C(O)[C@H](O)[C@H](O)CO	901063	JPIJQSOTBSSVTP-PWNYCUMCSA-N	136.103	-2.215	0	50	AAAA	endogenous,in-man
O=S(CCO)CCO	1066122	XHKPPUVICXLDRJ-UHFFFAOYSA-N	138.188	-1.280	0	50	AAAA	in-vitro
O=C1C[C@@H](C(=O)O)N1	4977734	YSPMLLKKKHCTBN-REOHCLBHSA-N	115.088	-1.041	0	50	AAAA	biogenic,in-vitro
CN(C)C[C@@H](O)CN	19255181	QIDAFVGPTLOALB-YFKPBYRVSA-N	118.180	-1.132	0	50	AAAA	in-vitro
C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O	19851098	ISUIVWNWEDIHJD-HRFVKAFMSA-N	180.185	-1.653	0	50	AAAA	in-vitro
O=C(CO)C[C@@H](O)CO	33985866	KKLZOXZZESQNKR-SCSAIBSYSA-N	134.131	-1.709	0	50	AAAA	in-vitro
NCc1nnc2n1CCNC2=O	585139318	BABSETOAVVPKQC-UHFFFAOYSA-N	167.172	-1.520	0	50	AAAA	
NC(=O)NC[C@H](N)C(=O)O	1531037	GZYFIMLSHBLMKF-REOHCLBHSA-N	147.134	-1.933	0	50	AAAA	biogenic,in-vitro
N=C(N)N[C@@H](CC(=O)O)C(=O)O	4096031	VVHOUVWJCQOYGG-REOHCLBHSA-N	175.144	-1.603	0	50	AAAA	endogenous,in-man
O=C1O[C@@H]2C[C@@]1(O)C[C@@H](O)[C@H]2O	12153636	QPJRIFFWEBJVFN-WYWMIBKRSA-N	174.152	-1.842	0	50	AAAA	in-vitro
Cn1nnnc1O	39208978	AOKKGXXYBPBKDR-UHFFFAOYSA-N	100.081	-1.084	0	50	AAAA	
O=C1CNC[C@@H]2COCCN12	203891017	IQKGQXZDRBFFHZ-ZCFIWIBFSA-N	156.185	-1.183	0	50	AAAA	
COC(=O)[C@H]1CNNC(=O)C1	1400437	DLDWDQWZWAVSJB-SCSAIBSYSA-N	158.157	-1.200	0	50	AAAA	in-vitro
CC(=O)NCC(=O)NCC(=O)O	1721185	ZCASHLUDUSAKNN-UHFFFAOYSA-N	174.156	-1.677	0	50	AAAA	in-vitro
NC(=O)[C@@H]1CNC(=O)C1	4301264	BJSCOTHGFJMOOE-VKHMYHEASA-N	128.131	-1.392	0	50	AAAA	in-vitro
NC1=NC(=O)C2(CCNCC2)N1	42384248	TXVFSPSHCYEXGF-UHFFFAOYSA-N	168.200	-1.447	0	50	AAAA	
O=C1O[C@H]2C[C@@]1(O)C[C@@H](O)[C@@H]2O	100516302	QPJRIFFWEBJVFN-GZFNIDBVSA-N	174.152	-1.842	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	1532557	WQZGKKKJIJFFOK-YJRYQGEOSA-N	180.156	-3.221	0	50	AAAA	in-vitro
O[C@H]1CO[C@@H](O)[C@H](O)[C@@H]1O	3861574	SRBFZHDQGSBBOR-NRXMZTRTSA-N	150.130	-2.582	0	50	AAAA	in-vitro
O=C(O)c1[nH]c(=O)[nH]c(=O)c1F	1663959	SEHFUALWMUWDKS-UHFFFAOYSA-N	174.087	-1.100	0	50	AAAA	in-vivo
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O	3581471	HMFHBZSHGGEWLO-MBMOQRBOSA-N	150.130	-2.582	0	50	AAAA	biogenic,investigational
NCCN(CCN)CCN	5828664	MBYLVOKEDDQJDY-UHFFFAOYSA-N	146.238	-1.836	0	50	AAAA	in-vitro
O=C1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O	100052581	SXZYCXMUPBBULW-LECHCGJUSA-N	178.140	-3.013	0	50	AAAA	endogenous,in-vitro
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	4228259	AEMOLEFTQBMNLQ-BKBMJHBISA-N	194.139	-3.129	0	50	AAAA	endogenous,in-man
COC(=O)C(N)C(=O)OC	36532919	MHDFJESNGMDHQD-UHFFFAOYSA-N	147.130	-1.340	0	50	AAAA	
NC[C@@H](O)CNC(=O)[C@H]1CCCN1	1342236635	QFZBXILWGSSVFR-RNFRBKRXSA-N	187.243	-1.826	0	50	AAAA	
Cn1cnc2c1c(=O)[nH]c(=O)n2C	2151	YAPQBXQYLJRXSA-UHFFFAOYSA-N	180.167	-1.040	0	50	AAAA	metabolite,world
O=C(O)[C@H]1CNC[C@H]1CO	4203974	VVGDGTNZNREEHN-WHFBIAKZSA-N	145.158	-1.101	0	50	AAAA	
N[C@H]1[C@@H](O)[C@@H](N)[C@@H](O)[C@@H](N)[C@H]1O	257355177	OKPBGFSFTUQDJP-JMVOWJSSSA-N	177.204	-3.935	0	50	AAAA	
O=C1NCCNC1=O	4529748	JTHRRMFZHSDGNJ-UHFFFAOYSA-N	114.104	-1.768	0	50	AAAA	
O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@H]1O	14987360	TWNIBLMWSKIRAT-RWOPYEJCSA-N	162.141	-2.176	0	50	AAAA	in-vitro
CC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O	226620601	JRWNAONCYGQZAU-VQVTYTSYSA-N	198.222	-1.143	0	50	AAAA	
Cn1nnc([C@H](O)CN)n1	1225225	BHQMHFTXGKNOHR-GSVOUGTGSA-N	143.150	-1.798	0	50	AAAA	
C[C@@H](O)C(=O)N(CCO)CCO	2041787	BHPGWLIKLOJOGR-ZCFIWIBFSA-N	177.200	-1.820	0	50	AAAA	
O=BOB1OB(OB(O)O)O1	257354823	ABBUHWWZIOFWLY-UHFFFAOYSA-N	157.257	-3.030	0	50	AAAA	
O=c1[nH]nc(N2CCNCC2)c(=O)[nH]1	3276912	LUMLFVIIRMRLLW-UHFFFAOYSA-N	197.198	-2.132	0	50	AAAA	
CN1C(=O)N(C)[C@@H]2NC(=O)N[C@H]21	333708	NVMPHBRFTZFQPS-IMJSIDKUSA-N	170.172	-1.051	0	50	AAAA	biogenic
NC(=O)NCCNC(N)=O	1679001	ZUTJDJAXWKOOOI-UHFFFAOYSA-N	146.150	-1.677	0	50	AAAA	
COC(=O)[C@@H](N)CC(=O)O	1709620	SWWBMHIMADRNIK-VKHMYHEASA-N	147.130	-1.039	0	50	AAAA	in-vitro
N[C@H]1C[C@H](O)[C@H](O)C1	146501451	BZYZDDQTPCPKNV-ZGQXEFDQSA-N	117.148	-1.171	0	50	AAAA	
CN1CC(=O)N=C1N	967189	DDRJAANPRJIHGJ-UHFFFAOYSA-N	113.120	-1.227	0	50	AAAA	endogenous,world
NC[C@@H]1CNCCO1	1296004	OXYALYJRWGRVAM-RXMQYKEDSA-N	116.164	-1.067	0	50	AAAA	
O=C1CNC[C@@H](C(=O)O)N1	38540697	YFTIUIRRLXUUIK-VKHMYHEASA-N	144.130	-1.841	0	50	AAAA	
C[C@@H](OC(=O)CO)C(=O)O	59569926	HKVBZVITUCIVRZ-GSVOUGTGSA-N	148.114	-1.005	0	50	AAAA	in-vitro
OC[C@@]1(O)CO[C@@](O)(CO)CO1	5020010	KEQUNHIAUQQPAC-WDSKDSINSA-N	180.156	-2.605	0	50	AAAA	endogenous,in-man
C1NCC1c1nnn[nH]1	95123030	XTUWELXPIPDXIN-UHFFFAOYSA-N	125.135	-1.114	0	50	AAAA	in-vitro
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	100016113	DSCFFEYYQKSRSV-KLJZZCKASA-N	194.183	-3.181	0	50	AAAA	endogenous,investigational
COC(=O)[C@@H]1CS(=O)(=O)C[C@H]1N	238342626	CDFPMQOYQIOTKW-RFZPGFLSSA-N	193.224	-1.469	0	50	AAAA	
O=[N+]([O-])OC[C@H](O)CO	2034315	HXWLJBVVXXBZCM-GSVOUGTGSA-N	137.091	-1.452	0	50	AAAA	in-vitro
NCC[C@@H](O)CO	34273814	ARZSRJNMSIMAKS-SCSAIBSYSA-N	105.137	-1.312	0	50	AAAA	in-vitro
OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4134459	KNWYARBAEIMVMZ-DVKNGEFBSA-N	196.224	-2.505	0	50	AAAA	in-vitro
O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO	100028860	VBUYCZFBVCCYFD-JJYYJPOSSA-N	194.139	-3.285	0	50	AAAA	in-man,metabolite
OCC(O)CO	895048	PEDCQBHIVMGVHV-UHFFFAOYSA-N	92.094	-1.668	0	50	AAAA	endogenous,fda
OC[C@H]1O[C@H](O)[C@@](O)(CO)[C@@H]1O	14491818	QQWKIYSNDOXBOU-ARQDHWQXSA-N	180.156	-3.220	0	50	AAAA	
O=S1(=O)CCNC1	86005528	HEAHLTGDUHXTTO-UHFFFAOYSA-N	121.161	-1.038	0	50	AAAA	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	13545678	FBPFZTCFMRRESA-FSIIMWSLSA-N	182.172	-3.585	0	50	AAAA	metabolite,world
O=c1ncnc(O)[nH]1	17315051	GEWRKGDRYZIFNP-UHFFFAOYSA-N	113.076	-1.130	0	50	AAAA	in-vitro
C[C@@]1(C(=O)NCCO)CNCCO1	19686436	MLFJFOORFIBSPP-QMMMGPOBSA-N	188.227	-1.527	0	50	AAAA	
NC(=O)[C@H]1NCCNC1=O	215366323	FSBHZSGLANFUQC-GSVOUGTGSA-N	143.146	-2.440	0	50	AAAA	
O=C(O)[C@H](O)Cn1cncn1	212017493	KJRGHGWETVMENC-SCSAIBSYSA-N	157.129	-1.276	0	50	AAAA	
O=C1C=CC(=O)N1CO	1868506	BHPDNFUVYQFFNK-UHFFFAOYSA-N	127.099	-1.139	0	50	AAAA	in-vitro
CNCC(=O)N(C)CC(=O)O	2561165	ZAEAFACGXYFJRC-UHFFFAOYSA-N	160.173	-1.251	0	50	AAAA	in-vitro
N[C@@H](CP(=O)(O)O)C(=O)O	3873028	LBTABPSJONFLPO-REOHCLBHSA-N	169.073	-1.424	0	50	AAAA	endogenous,in-man
NC(=O)[C@@H]1CNCCO1	19686020	LSNOAQQZECGQNS-BYPYZUCNSA-N	130.147	-1.540	0	50	AAAA	in-vitro
CN1CC(=O)N2CCNC[C@H]2C1=O	20504927	WKWGCEBRIXQAHA-LURJTMIESA-N	183.211	-1.741	0	50	AAAA	in-vitro
CN(C)C(CO)CO	95635072	CUACAHUDGBWTME-UHFFFAOYSA-N	119.164	-1.099	0	50	AAAA	in-vitro
C[C@H](O)[C@H](N)C(=O)O	1747072	AYFVYJQAPQTCCC-HRFVKAFMSA-N	119.120	-1.221	0	50	AAAA	endogenous,in-man
NC(=O)CC(CC(N)=O)C(N)=O	14679821	APCDASFMETWCPU-UHFFFAOYSA-N	173.172	-2.161	0	50	AAAA	in-vitro
N[C@H]1CS(=O)(=O)C[C@@H]1O	19300961	REXPOWCRPFUCHS-IMJSIDKUSA-N	151.187	-1.897	0	50	AAAA	in-vitro
OC[C@H]1CCNC[C@H]1O	34598912	COQKGJIYPZVMSJ-PHDIDXHHSA-N	131.175	-1.051	0	50	AAAA	in-vitro
NS(=O)(=O)O	238809066	IIACRCGMVDHOTQ-UHFFFAOYSA-N	97.095	-1.252	0	50	AAAA	endogenous,world
O[C@H]1CNOC1	5377043	BBWJIHMTJCJDKJ-VKHMYHEASA-N	89.094	-1.118	0	50	AAAA	in-vitro
C[C@@H]1N[C@H]2C(=O)N=C(N)N=C2N[C@@H]1C	63972133	NCVNGESVBVVQAN-VPENINKCSA-N	195.226	-1.422	0	50	AAAA	in-vitro
OC[C@H](O)[C@H]1OC[C@H](O)[C@@H]1O	71774324	JNYAEWCLZODPBN-OMMKOOBNSA-N	164.157	-2.540	0	50	AAAA	in-vitro
N[C@@H](Cc1ncn[nH]1)C(=O)O	6119233	CAPORZWUTKSILW-VKHMYHEASA-N	156.145	-1.241	0	50	AAAA	in-vitro
O=C1C=C[C@@](O)([C@@]2(O)C=CC(=O)O2)O1	71774179	AWYJUFKIGVRDKQ-OCAPTIKFSA-N	198.130	-1.410	0	50	AAAA	
O=C1CO[C@@H]2CCNC[C@@H]2N1	216653857	CPDAYCDBCSPKNF-NTSWFWBYSA-N	156.185	-1.137	0	50	AAAA	
O=C(O)[C@@H](O)[C@H](O)C(=O)O	895296	FEWJPZIEWOKRBE-LWMBPPNESA-N	150.086	-2.123	0	50	AAAA	endogenous,in-man
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	897147	WQZGKKKJIJFFOK-GKFJPSPNSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
NCCNC(=O)c1nonc1N	2304076	GMAOXGYMUZIHOQ-UHFFFAOYSA-N	171.160	-1.660	0	50	AAAA	in-vitro
NNc1ncnc(N)n1	22126365	NOTYRPPWMLDEIO-UHFFFAOYSA-N	126.123	-1.261	0	50	AAAA	
NCc1nc(CO)n[nH]1	521398993	SCNMPIHJJUJQFU-UHFFFAOYSA-N	128.135	-1.244	0	50	AAAA	
N[C@H](C(=O)O)[C@H](O)C(=O)O	901878	YYLQUHNPNCGKJQ-LWMBPPNESA-N	149.102	-2.156	0	50	AAAA	in-vitro,metabolite
OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O	15273169	GKUQBELMWYQKKJ-BNWJMWRWSA-N	192.167	-2.813	0	50	AAAA	in-vitro
NCCc1nnc2n1CCNCC2	91410661	VLQIDZRAQCXZSQ-UHFFFAOYSA-N	181.243	-1.075	0	50	AAAA	
O=C(O)c1c[nH]c(=O)[nH]c1=O	901606	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	156.097	-1.239	0	50	AAAA	endogenous,in-vitro
CN1CCNC[C@H]1CO	34355659	ZBIWOALTDQQQTG-LURJTMIESA-N	130.191	-1.118	0	50	AAAA	in-vitro
OCc1nnc2n1CCNCC2	2100542643	CAJVEBJXHQAZFR-UHFFFAOYSA-N	168.200	-1.084	0	50	AAAA	
OC1[C@@H](O)[C@H](O)C[C@@H](O)[C@@H]1O	4097493	IMPKVMRTXBRHRB-MBMOQRBOSA-N	164.157	-2.805	0	50	AAAA	biogenic,in-vitro
O=C(O)CNC(=O)[C@@H]1C[C@@H](O)CN1	4899451	WFDSWNXTPKLLOT-UHNVWZDZSA-N	188.183	-2.090	0	50	AAAA	in-vitro
NC(=O)[C@H]1CCN1	13375224	KKCWBKUOPJMUQV-GSVOUGTGSA-N	100.121	-1.166	0	50	AAAA	
NCc1n[nH]c(N)n1	5561246	YAJUVCFUFFPHBD-UHFFFAOYSA-N	113.124	-1.154	0	50	AAAA	in-vitro
NC(=O)c1nc[nH]c1C(N)=O	8294973	NNWAARLSYSBVPB-UHFFFAOYSA-N	154.129	-1.393	0	50	AAAA	in-vitro
O=CN(CCO)CCO	396291	AGQSGSYOSSBGLI-UHFFFAOYSA-N	133.147	-1.571	0	50	AAAA	
NS(=O)(=O)N1CCNCC1	12505343	DWXLVZSMXXCSMJ-UHFFFAOYSA-N	165.218	-1.905	0	50	AAAA	in-vitro
NCCc1c[nH]c(=O)[nH]c1=O	13544492	WLHSZRSADZXZCR-UHFFFAOYSA-N	155.157	-1.436	0	50	AAAA	in-vitro
O=S1(=O)CCN[C@H]2COCCN21	1535640657	QCKLMGXILROYAX-ZCFIWIBFSA-N	192.240	-1.422	0	50	AAAA	
OC[C@H]1C[C@@H](O)CN1	12362908	CALDMMCNNFPJSI-RFZPGFLSSA-N	117.148	-1.299	0	50	AAAA	in-vitro
OC[C@H]1CNCC[C@H]1O	26898725	FQOGWNRPPJMSEC-PHDIDXHHSA-N	131.175	-1.051	0	50	AAAA	in-vitro
Nc1nc[nH]c(=O)n1	12358729	MFEFTTYGMZOIKO-UHFFFAOYSA-N	112.092	-1.253	0	50	AAAA	in-vitro
Cn1c(N)c(C=O)c(=O)n(C)c1=O	164342	LGXGZORRPBTMAO-UHFFFAOYSA-N	183.167	-1.521	0	50	AAAA	
C[C@H](O)C(=O)OC[C@@H](O)CO	1718585	RSGINGXWCXYMQU-WHFBIAKZSA-N	164.157	-1.736	0	50	AAAA	
N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12	49587762	NTIGTCIZCBNMIP-SLPGGIOYSA-N	145.158	-1.528	0	50	AAAA	biogenic
CCNC(=O)C[C@@H]1NCCNC1=O	66152750	VFIGITLUALCZKJ-LURJTMIESA-N	185.227	-1.399	0	50	AAAA	
NCC(N)CN	5830289	PZZICILSCNDOKK-UHFFFAOYSA-N	89.142	-1.769	0	50	AAAA	
O=C(CO)NCC1(O)CCOCC1	306862048	FZFUDABXRVCWLM-UHFFFAOYSA-N	189.211	-1.364	0	50	AAAA	
NCC1(O)COC1	74938389	VJXPRLZGWQAQEX-UHFFFAOYSA-N	103.121	-1.294	0	50	AAAA	in-vitro
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	53683696	SKCKOFZKJLZSFA-FSIIMWSLSA-N	166.173	-2.558	0	50	AAAA	endogenous,in-man
CO[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O	4578984	WNGXQPRWPICLEF-UNTFVMJOSA-N	164.157	-1.317	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@@H](CO)O[C@@H]1O	17327719	HQAMJDIBKAKYMU-FSIIMWSLSA-N	180.156	-2.608	0	50	AAAA	in-vitro
COC(=O)[C@@H](N)CO	19230192	ANSUDRATXSJBLY-VKHMYHEASA-N	119.120	-1.521	0	50	AAAA	biogenic,in-vitro
O=C1CCN[C@@]2(CCNC2)CN1	2325712084	GRDCKRWMANZLPY-MRVPVSSYSA-N	169.228	-1.172	0	50	AAAA	
OCC[C@@H](O)CO	1690069	ARXKVVRQIIOZGF-SCSAIBSYSA-N	106.121	-1.278	0	50	AAAA	in-vitro
NNC1=NCCCN1	2169333	VEBLDPFXTFBZMX-UHFFFAOYSA-N	114.152	-1.201	0	50	AAAA	
C[C@H](NC(=O)CCN)C(=O)O	1731763	OSOCQWFTTAPWEK-BYPYZUCNSA-N	160.173	-1.076	0	50	AAAA	in-vitro
NC(=O)c1nc(N)sc1C(N)=O	238653002	NVOHFEZUVHYWJM-UHFFFAOYSA-N	186.196	-1.077	0	50	AAAA	
N=C(N)NCCC[C@H](N)C(=O)O	1532525	ODKSFYDXXFIFQN-BYPYZUCNSA-N	174.204	-1.338	0	50	AAAA	endogenous,fda
O=C(O)[C@H]1NC[C@@H]2ONC(=O)[C@H]12	13801167	XJSXFNHFIBCTDU-HZLVTQRSSA-N	172.140	-1.911	0	50	AAAA	in-vitro
C=CC(=O)NCCN1CCNC(=O)C1	725329013	LNBXFUVLZLHCRJ-UHFFFAOYSA-N	197.238	-1.280	0	50	AAAA	
O=C(O)C(=O)C[C@@H](O)CO	1532726	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	148.114	-1.617	0	50	AAAA	in-vitro
C[C@@H](N)C(=O)NCCC(=O)O	2556514	LHMWTJPMNYKPGC-SCSAIBSYSA-N	160.173	-1.076	0	50	AAAA	
NCCS(=O)(=O)O	3809490	XOAAWQZATWQOTB-UHFFFAOYSA-N	125.149	-1.167	0	50	AAAA	endogenous,fda
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O	4578983	WNGXQPRWPICLEF-OMMKOOBNSA-N	164.157	-1.317	0	50	AAAA	
NC(=O)[C@H]1CCCNC1=O	5382647	INRMRRAPWZVXTQ-SCSAIBSYSA-N	142.158	-1.002	0	50	AAAA	
COC(=O)CN1CCN[C@@H](C)C1=O	19089411	CKQUHZRNWWMZNT-LURJTMIESA-N	186.211	-1.020	0	50	AAAA	in-vitro
NCc1c[nH]c(=O)[nH]c1=O	20417224	YJHUFZQMNTWHBO-UHFFFAOYSA-N	141.130	-1.478	0	50	AAAA	in-vitro
Cn1cnnc1C[C@@H](N)C(N)=O	690905189	PHRUBPYDBPBDAP-SCSAIBSYSA-N	169.188	-1.830	0	50	AAAA	
CS(=O)(=O)[C@@H]1COC[C@H]1N	1857783128	SBQRVCBIRAAPTM-RFZPGFLSSA-N	165.214	-1.243	0	50	AAAA	
NS(=O)(=O)C[C@H]1COCCO1	156959883	ZVRKFLCODDGHBA-RXMQYKEDSA-N	181.213	-1.310	0	50	AAAA	
O=S1(=O)CCN(CCO)CC1	2577513	GILLKIJFJOBJCD-UHFFFAOYSA-N	179.241	-1.291	0	50	AAAA	in-vitro
O=c1[nH][nH]c(=O)[nH]1	6090867	UDATXMIGEVPXTR-UHFFFAOYSA-N	101.065	-1.609	0	50	AAAA	in-vitro
NCCN[C@H]1CS(=O)(=O)C[C@@H]1O	19203472	TVJAKFQXZATUHV-WDSKDSINSA-N	194.256	-2.307	0	50	AAAA	
OB1OB(O)OB(O)O1	245189208	AIUDKCYIGXXGIL-UHFFFAOYSA-N	131.454	-3.019	0	50	AAAA	
N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O	901774	FACUYWPMDKTVFU-BYPYZUCNSA-N	199.166	-2.052	0	50	AAAA	in-vivo
NC(=O)CN1C[C@H](O)CC1=O	1536077	IHLAQQPQKRMGSS-SCSAIBSYSA-N	158.157	-1.935	0	50	AAAA	world
NC(=O)CONC(=O)C(F)F	236211131	IRZNZLYCPHKNRV-UHFFFAOYSA-N	168.099	-1.215	0	50	AAAA	
O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@H]1O	100510453	SXZYCXMUPBBULW-NRXMZTRTSA-N	178.140	-3.013	0	50	AAAA	in-vitro
COC(=O)CNC(=O)C(=O)OC	2563862	BNJOZDZCRHCODO-UHFFFAOYSA-N	175.140	-1.551	0	50	AAAA	in-vitro
O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O	3775177	JDVVGAQPNNXQDW-TVNFTVLESA-N	189.211	-2.482	0	50	AAAA	investigational
N#CNC(=N)N	5112486	QGBSISYHAICWAH-UHFFFAOYSA-N	84.082	-1.049	0	50	AAAA	in-vitro
O=[N+]([O-])OC[C@H](CO)O[N+](=O)[O-]	5178930	GFVHBTOOPNJKLV-VKHMYHEASA-N	182.088	-1.236	0	50	AAAA	in-vitro
O=C(O)C[C@@H](O)[C@@H](O)CO	32786033	VBUWJOHKCBQXNU-DMTCNVIQSA-N	150.130	-1.825	0	50	AAAA	in-man
OC[C@@H](O)C(O)[C@H](O)CO	895205	HEBKCHPVOIAQTA-QWWZWVQMSA-N	152.146	-2.946	0	50	AAAA	endogenous,in-man
O=C1N=C(O)C(=O)C(=O)N1	1631379	HIMXGTXNXJYFGB-UHFFFAOYSA-N	142.070	-1.238	0	50	AAAA	endogenous,in-man
O=C1NCCCNC12CNC2	2325712091	ITQNDLSQKCHFDU-UHFFFAOYSA-N	155.201	-1.562	0	50	AAAA	
O=C1C[C@H](C(=O)O)N1	4977730	YSPMLLKKKHCTBN-UWTATZPHSA-N	115.088	-1.041	0	50	AAAA	biogenic,in-vitro
N[C@H]1C[C@H]([C@H]2NC(=O)NC2=O)C1	1857778011	HDLWBCZZNAQOLN-UOWFLXDJSA-N	169.184	-1.068	0	50	AAAA	
OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	3861095	LKDRXBCSQODPBY-ARQDHWQXSA-N	180.156	-3.220	0	50	AAAA	in-vitro
NC(=O)[C@@H]1CCC(=O)N1	4403946	WGOIHPRRFBCVBZ-VKHMYHEASA-N	128.131	-1.250	0	50	AAAA	in-vitro
N[C@H]1CN[C@H](C(=O)O)C1	95831405	SHINASQYHDCLEU-DMTCNVIQSA-N	130.147	-1.240	0	50	AAAA	in-vitro
N[C@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	104600679	NTIGTCIZCBNMIP-UNTFVMJOSA-N	145.158	-1.528	0	50	AAAA	
CN1C(=O)[C@H]2NC(=O)N[C@@H]2N(C)C1=O	197472664	NMWRKTXLPKXNNQ-IUYQGCFVSA-N	198.182	-1.482	0	50	AAAA	
Cn1c(N)c(N)c(=O)[nH]c1=O	1691240	PSIJQVXIJHUQPJ-UHFFFAOYSA-N	156.145	-1.762	0	50	AAAA	
NC(=O)CC[C@H](NC=O)C(=O)O	2470252	OGYYSMAGRWSNGI-BYPYZUCNSA-N	174.156	-1.549	0	50	AAAA	endogenous,in-vitro
OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	3995890	LXBIFEVIBLOUGU-KVTDHHQDSA-N	163.173	-2.967	0	50	AAAA	endogenous,world
O=C1NCCN[C@]12CCCNC2	211930764	PJVSYFIAXBNCCB-QMMMGPOBSA-N	169.228	-1.172	0	50	AAAA	
Cn1nccc1[C@H](N)C1(O)CNC1	958528487	USCNMNBUNGKWEY-ZETCQYMHSA-N	182.227	-1.246	0	50	AAAA	
CN(C)S(=O)(=O)CCN	11755702	RTVWJWNJHGNHTD-UHFFFAOYSA-N	152.219	-1.164	0	50	AAAA	in-vitro
Nc1nc(=O)c2c([nH]1)N[C@@H](O)N2	39132896	PQCYNJFGLQGFKP-YFKPBYRVSA-N	169.144	-1.535	0	50	AAAA	in-vitro
NOCCO	33505753	WWWTWPXKLJTKPM-UHFFFAOYSA-N	77.083	-1.131	0	50	AAAA	in-vitro
NC1CN(CCO)C1	82601602	MDUHOZNYHXXUPS-UHFFFAOYSA-N	116.164	-1.378	0	50	AAAA	
O[C@H]1[C@@H]2C[C@H](CN2)[C@H]1O	212061176	SXXKDKGXKJEHOM-MOJAZDJTSA-N	129.159	-1.300	0	50	AAAA	
CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2020260	HOVAGTYPODGVJG-NEVCITSRSA-N	194.183	-2.567	0	50	AAAA	endogenous,in-man
OC[C@H]1O[C@@H](O)[C@@](O)(CO)[C@@H]1O	14491812	QQWKIYSNDOXBOU-KVTDHHQDSA-N	180.156	-3.220	0	50	AAAA	
COC(=O)[C@@H](N)CCCNC(=N)N	31333846	ZDLDXNCMJBOYJV-YFKPBYRVSA-N	188.231	-1.250	0	50	AAAA	in-vitro
COC(=O)[C@H]1C[C@H](O)CN1	53993790	ZORHSASAYVIBLY-CRCLSJGQSA-N	145.158	-1.118	0	50	AAAA	in-vitro
Cn1cc([C@H](O)CNC(=N)N)cn1	1875260637	GBSBYFLTGNEQRT-ZCFIWIBFSA-N	183.215	-1.063	0	50	AAAA	
COCCNC(=O)CO	36761573	VJENWUYDMPFSIX-UHFFFAOYSA-N	133.147	-1.259	0	50	AAAA	
O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO	895294	QXKAIJAYHKCRRA-JJYYJPOSSA-N	166.129	-2.854	0	50	AAAA	endogenous,in-man
CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	2504692	MBBZMMPHUWSWHV-WNJXEPBRSA-N	195.215	-3.358	0	50	AAAA	
NC[C@@H](CO)C(=O)O	12502811	UHLNJPIGFDWGTP-VKHMYHEASA-N	119.120	-1.362	0	50	AAAA	in-vivo
COC(=O)[C@H](N)[C@H](C)O	34924610	TVHCXXXXQNWQLP-IUYQGCFVSA-N	133.147	-1.133	0	50	AAAA	in-vitro
NC(=O)C[C@H](O)CO	2567781	WPOHUQOEJUSLGO-VKHMYHEASA-N	119.120	-1.785	0	50	AAAA	
O=C(O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	3869800	AEMOLEFTQBMNLQ-URDJKYRMSA-N	194.139	-3.129	0	50	AAAA	in-vitro
NC(=O)C(C[C@@H](O)CO)C(N)=O	165847817	VPYKPLAXZXEZKH-GSVOUGTGSA-N	176.172	-2.684	0	50	AAAA	
O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21	7992849	IOOKKDXVJPSSSC-HZLVTQRSSA-N	172.140	-1.071	0	50	AAAA	in-vitro
CC[C@H](N)C(=O)N[C@@H](OC)C(=O)O	4760525	KZCVIZSLNUMQFE-NJGYIYPDSA-N	190.199	-1.103	0	50	AAAA	
O=C1OC[C@H](O)[C@H]1O	100054128	SGMJBNSHAZVGMC-STHAYSLISA-N	118.088	-1.735	0	50	AAAA	endogenous,in-man
OCC(CO)CO	2557032	SFRDXVJWXWOTEW-UHFFFAOYSA-N	106.121	-1.421	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](CO)[C@H](O)C[C@@H]1O	101810932	TTXGMVXSNBMYNY-XZBKPIIZSA-N	178.184	-1.538	0	50	AAAA	
COC(=O)[C@]1(O)CCNC1	114708297	KQCCADATHLAJDD-LURJTMIESA-N	145.158	-1.116	0	50	AAAA	
Nc1nc(N)c(N)c(N)n1	1511136	PZRKPUQWIFJRKZ-UHFFFAOYSA-N	140.150	-1.195	0	50	AAAA	in-vitro
CCNC(=O)C[C@H]1NCCNC1=O	66152749	VFIGITLUALCZKJ-ZCFIWIBFSA-N	185.227	-1.399	0	50	AAAA	
NS(=O)(=O)c1nc[nH]n1	95707217	WXJWETDFIWKUHH-UHFFFAOYSA-N	148.147	-1.548	0	50	AAAA	in-vitro
O=C1O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H]1O	895467	SXZYCXMUPBBULW-KLVWXMOXSA-N	178.140	-3.013	0	50	AAAA	biogenic,in-vitro
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	3830878	LKDRXBCSQODPBY-VANKVMQKSA-N	180.156	-3.220	0	50	AAAA	biogenic,in-vitro
N[C@@H](C(=O)O)[C@@H](O)C(=O)O	3875092	YYLQUHNPNCGKJQ-JCYAYHJZSA-N	149.102	-2.156	0	50	AAAA	biogenic,in-vitro
C=C(OCCN)OC(=O)CN	146682044	KOYRLYQNSJFUTM-UHFFFAOYSA-N	160.173	-1.065	0	50	AAAA	
O[C@H]1C[C@]2(CCNC2)OC[C@H]1O	1857778163	IRWADRAWNAWWFM-RNJXMRFFSA-N	173.212	-1.139	0	50	AAAA	
O=C(O)[C@H]1C[C@H](O)CN1	895457	PMMYEEVYMWASQN-IUYQGCFVSA-N	131.131	-1.206	0	50	AAAA	endogenous,fda
N=C(N)NN	8034829	HAMNKKUPIHEESI-UHFFFAOYSA-N	74.087	-1.657	0	50	AAAA	investigational
O=C(O)C(=O)COP(=O)(O)O	3869279	LFLUCDOSQPJJBE-UHFFFAOYSA-N	184.040	-1.251	0	50	AAAA	endogenous,in-man
C[C@H](N)C(=O)N[C@@H](C)P(=O)(O)O	36387834	BHAYDBSYOBONRV-IUYQGCFVSA-N	196.143	-1.027	0	50	AAAA	in-vitro
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	895026	WQZGKKKJIJFFOK-MDMQIMBFSA-N	180.156	-3.221	0	50	AAAA	biogenic,in-man
O=BOB=O	245204922	JKWMSGQKBLHBQQ-UHFFFAOYSA-N	69.621	-1.068	0	50	AAAA	in-vitro
O=C1OC[C@@H](O)[C@@H]1O	4538313	SGMJBNSHAZVGMC-GBXIJSLDSA-N	118.088	-1.735	0	50	AAAA	in-vitro
O=S1(=O)CC(N2CCNCC2)C1	216291653	PDIRLKUISBHBHD-UHFFFAOYSA-N	190.268	-1.311	0	50	AAAA	
CNC(=O)[C@@H]1Cn2c(C)nnc2CN1	306846874	IZCSCNKVMMYIIP-LURJTMIESA-N	195.226	-1.196	0	50	AAAA	
CC(=O)N[C@H](O)[C@@H](O)NC(C)=O	3668824	VPSZYLKVQHCMJD-PHDIDXHHSA-N	176.172	-2.105	0	50	AAAA	
NCc1nc(C(N)=O)no1	22203993	UGBKIASKQJZAFA-UHFFFAOYSA-N	142.118	-1.373	0	50	AAAA	in-vitro
O=C(CO)C[C@H](O)CO	33985865	KKLZOXZZESQNKR-BYPYZUCNSA-N	134.131	-1.709	0	50	AAAA	in-vitro
O=C1[C@@H](O)CC[C@@H]1N1CCNCC1	306262448	LZSCODUFNYDZSP-YUMQZZPRSA-N	184.239	-1.016	0	50	AAAA	
N[C@@]1(C(=O)O)CO[C@@H]2[C@H]1[C@H]2C(=O)O	3952369	YASVRZWVUGJELU-MDASVERJSA-N	187.151	-1.502	0	50	AAAA	in-vivo
N=C(N)N(N)N	100011503	FQQQSNAVVZSYMB-UHFFFAOYSA-N	89.102	-2.071	0	50	AAAA	
COC(=O)[C@](C)(CN)S(C)(=O)=O	1857782239	XJTHEVXQDVPUHJ-LURJTMIESA-N	195.240	-1.079	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@H](F)[C@H](O)[C@H]1O	1763213	ZCXUVYAZINUVJD-GNFDWLABSA-N	182.147	-2.244	0	50	AAAA	in-vitro
CO[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	2545112	OHWCAVRRXKJCRB-PZRMXXKTSA-N	178.184	-1.540	0	50	AAAA	
O[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12	2597091	KLDXJTOLSGUMSJ-KVTDHHQDSA-N	146.142	-1.494	0	50	AAAA	biogenic
CN1C[C@H](C(=O)O)NCC1=O	218650206	MCOANTBSWLGVEX-SCSAIBSYSA-N	158.157	-1.499	0	50	AAAA	
O=C1CC2(CNC2)[C@@H](O)CN1	685944716	VHFONFUXEGQULR-YFKPBYRVSA-N	156.185	-1.543	0	50	AAAA	
CC(=O)N[C@@H](O)[C@@H](O)NC(C)=O	12364208	VPSZYLKVQHCMJD-OLQVQODUSA-N	176.172	-2.105	0	50	AAAA	
CN1C(=O)N(C)[C@H]2NC(=O)N[C@H]21	18105434	NVMPHBRFTZFQPS-ZXZARUISSA-N	170.172	-1.051	0	50	AAAA	biogenic
CNCC(=O)NCCOC	4218569	IAAQYBLYYCKZOI-UHFFFAOYSA-N	146.190	-1.032	0	50	AAAA	in-vitro
COC(=O)[C@@H](O)[C@@H](O)C(=O)OC	18284087	PVRATXCXJDHJJN-ZXZARUISSA-N	178.140	-1.946	0	50	AAAA	biogenic
CC(C)C[C@H](NC(=O)CN)C(N)=O	1691327	VLQRUHMMBPNZGY-LURJTMIESA-N	187.243	-1.039	0	50	AAAA	
O=C(O)CCc1n[nH]c(=O)[nH]c1=O	3901823	FTUSGQKLNKHJQS-UHFFFAOYSA-N	185.139	-1.525	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	5226983	HOVAGTYPODGVJG-IECVIRLLSA-N	194.183	-2.567	0	50	AAAA	in-vitro
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	100073149	CDAISMWEOUEBRE-NIPYSYMMSA-N	180.156	-3.835	0	50	AAAA	in-man,metabolite
COC(=O)[C@H](O)[C@@H](O)C(=O)OC	1555576	PVRATXCXJDHJJN-QWWZWVQMSA-N	178.140	-1.946	0	50	AAAA	biogenic
CC(=O)N[C@@H](CCC(N)=O)C(=O)O	2019886	KSMRODHGGIIXDV-YFKPBYRVSA-N	188.183	-1.159	0	50	AAAA	endogenous,world
OC[C@H]1CNCCN1	26898369	SIRSTRHGFGFVME-RXMQYKEDSA-N	116.164	-1.460	0	50	AAAA	in-vitro
NC12CC(S(N)(=O)=O)(C1)C2	1535663990	XVPSCMNPZAWQPN-UHFFFAOYSA-N	162.214	-1.091	0	50	AAAA	
O=c1[nH][nH]c(=O)c2[nH]cnc12	12428239	GOKGXTNRIXSKPF-UHFFFAOYSA-N	152.113	-1.061	0	50	AAAA	in-vitro
N[C@H]1CCS(=O)(=O)NC1=O	950757349	VZEKVFKATAWPJV-VKHMYHEASA-N	164.186	-1.837	0	50	AAAA	
C[C@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]1O	105059442	VASLEPDZAKCNJX-QMKXCQHVSA-N	162.141	-1.986	0	50	AAAA	
COC(=O)[C@@H]1CNCCN1C(C)=O	39115194	QSVNWNACIFWWIP-ZETCQYMHSA-N	186.211	-1.020	0	50	AAAA	
B1=BB=[Si]=B1	257354984	ICTBYMXYRGXSHS-UHFFFAOYSA-N	71.334	-1.904	0	50	AAAA	
NC[C@@]12COCCN1C(=O)COC2	584880257	QRHYHDLONMCBTJ-QMMMGPOBSA-N	186.211	-1.427	0	50	AAAA	in-vitro
O=C(O)C(CO)(CO)CO	38482079	WACQLQIAUWURGA-UHFFFAOYSA-N	150.130	-1.966	0	50	AAAA	
COC(=O)[C@H]1CNC(=O)CN1C	222281835	WFVDYGPEWGLBIG-RXMQYKEDSA-N	172.184	-1.410	0	50	AAAA	
O=C1CCCN2C(=O)CNC[C@H]2CN1	2325712072	CIVFLTJGRBIGCD-ZETCQYMHSA-N	197.238	-1.303	0	50	AAAA	
O=C(O)C[C@@H](C(=O)O)[C@@H](O)C(=O)O	895180	ODBLHEXUDAPZAU-VVJJHMBFSA-N	192.123	-1.393	0	50	AAAA	endogenous,in-man
Nc1nc(N)nc(N)n1	897751	JDSHMPZPIAZGSV-UHFFFAOYSA-N	126.123	-1.382	0	50	AAAA	biogenic,in-man
NC(=O)CSCC(N)=O	1631215	KQNFZEVUCSXNTH-UHFFFAOYSA-N	148.187	-1.310	0	50	AAAA	
COC(=O)CN1CCNCC1=O	19089424	LJAOZMNASRCCNX-UHFFFAOYSA-N	172.184	-1.409	0	50	AAAA	in-vitro
NC(=O)[C@@H]1CNCCC1=O	100191301	LUAVEHIEIBFQEL-SCSAIBSYSA-N	142.158	-1.350	0	50	AAAA	
[O-][I+3]([O-])([O-])O	1857621909	WXSIPUYRSBVXGK-UHFFFAOYSA-N	191.908	-7.120	0	50	AAAA	
O=C(CO)[C@H](O)[C@H](O)[C@@H](O)CO	100006629	BJHIKXHVCXFQLS-LFRDXLMFSA-N	180.156	-3.377	0	50	AAAA	biogenic,in-vitro
NC(=O)C[C@H](N)C(=O)O	1532556	DCXYFEDJOCDNAF-REOHCLBHSA-N	132.119	-1.726	0	50	AAAA	endogenous,world
NC(=O)[C@@H](N)CCC[C@@H](N)C(=O)O	34277792	FNJZWXAALSPDGJ-CRCLSJGQSA-N	189.215	-1.619	0	50	AAAA	
CC(=O)N1CN(C(C)=O)[C@H](O)[C@H]1O	39627	UNVDEKZKNWGICE-RNFRBKRXSA-N	188.183	-1.709	0	50	AAAA	
CNC(=O)[C@@H](CCO)NC	3163300	CJIXGQPXTPLAIO-RXMQYKEDSA-N	146.190	-1.297	0	50	AAAA	
O=C1NC(=O)[C@@H](O)N1	2566038	WYLUZALOENCNQU-PVQJCKRUSA-N	116.076	-1.856	0	50	AAAA	in-vitro
OCC1(CO)COCOC1	407035	ZTISUHQLYYPYFA-UHFFFAOYSA-N	148.158	-1.038	0	50	AAAA	
O=C1NC2NC(=O)NC2N1	1081272	VPVSTMAPERLKKM-UHFFFAOYSA-N	142.118	-1.736	0	50	AAAA	in-vivo
N=C1NCCN1CC(=O)O	1483569	AMHZIUVRYRVYBA-UHFFFAOYSA-N	143.146	-1.089	0	50	AAAA	investigational
NC(=O)CN1CCC[C@@H](C(N)=O)C1	48582877	NEVAUJQGKISJCI-ZCFIWIBFSA-N	185.227	-1.331	0	50	AAAA	
CC[C@@H]1NC(=O)[C@@H]2C[C@H](O)CN2C1=O	253618182	JRWNAONCYGQZAU-ACZMJKKPSA-N	198.222	-1.143	0	50	AAAA	
O=C(O)[C@@H]1CNC[C@@H]1CO	4203971	VVGDGTNZNREEHN-RFZPGFLSSA-N	145.158	-1.101	0	50	AAAA	
OC[C@@H]1C[C@@H](O)CN1	12362904	CALDMMCNNFPJSI-CRCLSJGQSA-N	117.148	-1.299	0	50	AAAA	in-vitro
CN1C(=O)[C@@H]2CNC[C@@H]2C1=O	34239365	QORSINSMFQKJDX-SYDPRGILSA-N	154.169	-1.179	0	50	AAAA	in-vitro
OB1O[B-]2(O)OB(O)O[B-](O)(O1)O2	256882098	SNWLUPCUVMABOY-UHFFFAOYSA-N	191.271	-4.093	0	50	AAAA	in-vitro
Cn1nnc(NC(=O)CCN)n1	306553185	KVUJFNLIVJPZTJ-UHFFFAOYSA-N	170.176	-1.503	0	50	AAAA	
N[C@H](CP(=O)(O)O)C(=O)O	3873029	LBTABPSJONFLPO-UWTATZPHSA-N	169.073	-1.424	0	50	AAAA	endogenous,in-man
NC(=O)C(N)=O	5177750	YIKSCQDJHCMVMK-UHFFFAOYSA-N	88.066	-2.043	0	50	AAAA	in-vitro
Nc1nc(=O)[nH]cc1CO	399529	RYVNIFSIEDRLSJ-UHFFFAOYSA-N	141.130	-1.156	0	50	AAAA	biogenic,in-vitro
OC[C@H](O)C(O)[C@@H](O)CO	895208	HEBKCHPVOIAQTA-IMJSIDKUSA-N	152.146	-2.946	0	50	AAAA	endogenous,in-man
NC[C@H](O)CC[C@@H](N)C(=O)O	1719891	YSMODUONRAFBET-RFZPGFLSSA-N	162.189	-1.502	0	50	AAAA	endogenous,in-vitro
OCCNCCNCCO	19367001	GFIWSSUBVYLTRF-UHFFFAOYSA-N	148.206	-1.850	0	50	AAAA	in-vitro
Cn1c(N)c(N)c(=O)n(C)c1=O	39529	BGQNOPFTJROKJE-UHFFFAOYSA-N	170.172	-1.752	0	50	AAAA	in-vitro
O=C1O[C@@H](CO)[C@@H](O)[C@H]1O	16029708	CUOKHACJLGPRHD-PZGQECOJSA-N	148.114	-2.374	0	50	AAAA	in-vitro
OC[C@@H]1CNCC[C@@H]1O	26898713	FQOGWNRPPJMSEC-WDSKDSINSA-N	131.175	-1.051	0	50	AAAA	in-vitro
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2[C@@H](O)[C@H]1O	238882068	CHDWSHSRBHWOOL-VXGWJHEQSA-N	197.190	-1.753	0	50	AAAA	
NC(=O)CN1CC(=O)NC(=O)C1	36077494	NEJIUCPWCYXIJN-UHFFFAOYSA-N	171.156	-2.570	0	50	AAAA	
N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1	54956947	SBUFSQQFFUNNMJ-UHNVWZDZSA-N	169.184	-1.956	0	50	AAAA	in-vitro
NCc1n[nH]c(N)nc1=O	77028820	YHWUTTGSLSPKOW-UHFFFAOYSA-N	141.134	-1.794	0	50	AAAA	
N=C(O)[C@H](N)CO	94437875	MGOGKPMIZGEGOZ-UWTATZPHSA-N	104.109	-1.159	0	50	AAAA	in-vitro,metabolite
[O]N(S(=O)(=O)O)S(=O)(=O)O	256090787	RUCARZHINMHUDD-UHFFFAOYSA-N	192.150	-1.761	0	50	AAAA	
NC[C@@H]1CO[C@@H](CO)CO1	1875388930	VWGFGDPYFUKYOC-RITPCOANSA-N	147.174	-1.279	0	50	AAAA	
CN1CCN([C@H]2CNC[C@@H]2O)CC1	21953399	QWAZYYLOVOHAMB-IUCAKERBSA-N	185.271	-1.434	0	50	AAAA	
O=C1NCNC(=O)N1	1709410	YTFXKURWTLWPKK-UHFFFAOYSA-N	115.092	-1.034	0	50	AAAA	in-vitro
O[C@@H]1CO[C@@H](O)CO1	4521538	ATFVTAOSZBVGHC-ZXZARUISSA-N	120.104	-1.330	0	50	AAAA	endogenous
O=C(O)[C@H]1CNC[C@H]1O	14507981	YDQDOPAGBYQTJD-IUYQGCFVSA-N	131.131	-1.349	0	50	AAAA	in-vitro
COC(=O)[C@H](O)CC(=O)O	14585674	RTSODCRZYKSCLO-GSVOUGTGSA-N	148.114	-1.005	0	50	AAAA	biogenic,in-vitro
Cn1c(O)c(CCN)cnc1=O	100113508	ITYGCKQDEPGTGD-UHFFFAOYSA-N	169.184	-1.013	0	50	AAAA	
CNC(=O)CCNC(=O)CN(C)C	388662130	VRMAYUYZJNGHIE-UHFFFAOYSA-N	187.243	-1.200	0	50	AAAA	
NCCN(CCO)CCO	19365633	CYOIAXUAIXVWMU-UHFFFAOYSA-N	148.206	-1.768	0	50	AAAA	
O[C@H]1[C@H](O)[C@@H](O)[C@H]2O[C@@H]2[C@@H]1O	100080290	ZHMWOVGZCINIHW-NCGNNJKGSA-N	162.141	-2.789	0	50	AAAA	in-vitro
O=C(O)C(=O)CO	1532558	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	104.061	-1.368	0	50	AAAA	endogenous,in-man
COC(=O)[C@H]1C[C@H](N)CS1(=O)=O	257871431	TWBUPEMEAYJWBA-CRCLSJGQSA-N	193.224	-1.326	0	50	AAAA	
NN1CC(=O)NC1=O	4206650	KVYKDNGUEZRPGJ-UHFFFAOYSA-N	115.092	-1.588	0	50	AAAA	in-vitro
OC[C@H]1C[C@H](O)CN1	12362907	CALDMMCNNFPJSI-UHNVWZDZSA-N	117.148	-1.299	0	50	AAAA	in-vitro
NCCN1CCNC1=O	164791	PODSUMUEKRUDEI-UHFFFAOYSA-N	129.163	-1.030	0	50	AAAA	
C[C@@H](O)CNCCO	2035190	GBAXGHVGQJHFQL-RXMQYKEDSA-N	119.164	-1.051	0	50	AAAA	in-vitro
N[C@@H](c1cncnc1)C1(O)CNC1	958527693	DWUAPBLSHFRKQY-ZETCQYMHSA-N	180.211	-1.189	0	50	AAAA	
O=C(O)[C@H]1CNC[C@@H]1O	14507983	YDQDOPAGBYQTJD-IMJSIDKUSA-N	131.131	-1.349	0	50	AAAA	in-vitro
COC(=O)[C@@H](N)[C@H](C)O	34924608	TVHCXXXXQNWQLP-IMJSIDKUSA-N	133.147	-1.133	0	50	AAAA	in-vitro
NC(=O)c1n[nH]c(N)n1	19505675	AFRNYWNYLIOMPT-UHFFFAOYSA-N	127.107	-1.514	0	50	AAAA	
OCC1(CO)CCN1	1857780376	AEORDVPBHCINGX-UHFFFAOYSA-N	117.148	-1.297	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@@H](CO)O[C@H]1O	18125168	HQAMJDIBKAKYMU-GUCUJZIJSA-N	180.156	-2.608	0	50	AAAA	in-vitro
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	238742017	DSCFFEYYQKSRSV-FIZWYUIZSA-N	194.183	-3.181	0	50	AAAA	endogenous,in-man
O=CC(=O)C[C@@H](O)[C@H](O)CO	13525808	ZGCHLOWZNKRZSN-PHDIDXHHSA-N	162.141	-2.141	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	44169837	OHWCAVRRXKJCRB-IECVIRLLSA-N	178.184	-1.540	0	50	AAAA	biogenic,in-vitro
OC[C@@H]1CCNC[C@H]1O	84309946	COQKGJIYPZVMSJ-NTSWFWBYSA-N	131.175	-1.051	0	50	AAAA	in-vitro
Nc1cn(C[C@@H](O)CO)cn1	685951061	FWYAPGQEOCNGMM-RXMQYKEDSA-N	157.173	-1.182	0	50	AAAA	
O=S1(=O)C[C@@H](O)[C@@H](NCCO)C1	1771809	NAEPTSKEUROVQX-NTSWFWBYSA-N	195.240	-2.274	0	50	AAAA	in-vitro
O=c1[nH]c[n+]([O-])c2nc[nH]c12	2585382	CPIUTOFQEKHTNJ-UHFFFAOYSA-N	152.113	-1.115	0	50	AAAA	in-vitro
O=C1COC[C@@H](CO)N1	95093135	FOJNXDWRHDVNIW-SCSAIBSYSA-N	131.131	-1.506	0	50	AAAA	
Nc1cn(C[C@H](O)CO)cn1	685951062	FWYAPGQEOCNGMM-YFKPBYRVSA-N	157.173	-1.182	0	50	AAAA	
N[C@@H](CCP(=O)(O)O)C(=O)O	2033983	DDOQBQRIEWHWBT-VKHMYHEASA-N	183.100	-1.034	0	50	AAAA	in-vivo
NCCN1CCS(=O)(=O)CC1	21983469	NICIHZYGEQHDPN-UHFFFAOYSA-N	178.257	-1.325	0	50	AAAA	in-vitro
N[C@@H]1CC[C@@H](O)[C@@H]1O	34071169	JBSOEJULKZXSPK-UOWFLXDJSA-N	117.148	-1.171	0	50	AAAA	
C[C@](N)(C(=O)O)c1nn[nH]n1	138949969	FWJLEZXEOJRKDO-SCSAIBSYSA-N	157.133	-1.542	0	50	AAAA	
NCC(=O)NCC(=O)NCC(=O)O	1678871	XKUKSGPZAADMRA-UHFFFAOYSA-N	189.171	-2.738	0	50	AAAA	endogenous,in-man
O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4097543	AEMOLEFTQBMNLQ-QIUUJYRFSA-N	194.139	-3.129	0	50	AAAA	endogenous,in-vivo
O=C(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)CO	100247800	IZSRJDGCGRAUAR-VPENINKCSA-N	194.139	-3.285	0	50	AAAA	endogenous,in-vitro
CC(CO)(CO)CO	392000	QXJQHYBHAIHNGG-UHFFFAOYSA-N	120.148	-1.030	0	50	AAAA	in-vitro
O=C1COCCC2(CNC2)N1	1772799701	JSIWVUFEJFPMMG-UHFFFAOYSA-N	156.185	-1.135	0	50	AAAA	
COC(=O)c1[nH]c(=O)[nH]c(=O)c1F	1847070	HVRPGESTLCRKKH-UHFFFAOYSA-N	188.114	-1.011	0	50	AAAA	
CCOC(=O)Cn1nnnc1N	16951350	YVKHCKBSEQKYNO-UHFFFAOYSA-N	171.160	-1.182	0	50	AAAA	in-vitro
O=C1N[C@H]2C[C@H]1[C@H](O)[C@@H]2O	168802883	XTCGLTVNRHPGDH-NEEWWZBLSA-N	143.142	-1.774	0	50	AAAA	in-vitro
CCOC(=O)C1=C(N)CC(=O)NC1=O	8637459	HWWYMAHHEDOJBP-UHFFFAOYSA-N	198.178	-1.191	0	50	AAAA	
OC[C@@H]1NC[C@H](O)[C@H](O)[C@@H]1O	1618046	LXBIFEVIBLOUGU-AZGQCCRYSA-N	163.173	-2.967	0	50	AAAA	endogenous,world
N=C(N)NCCO	1652056	DHEWEVVTYBEELC-UHFFFAOYSA-N	103.125	-1.538	0	50	AAAA	
O=C1CC[C@@H](C2(O)CNC2)N1	2325898426	BZFCAIDGEIWCMX-YFKPBYRVSA-N	156.185	-1.401	0	50	AAAA	
CNC(=O)C1(O)CCNCC1	219244925	JUYHXRRSKFFBHP-UHFFFAOYSA-N	158.201	-1.153	0	50	AAAA	
Cn1cncc1[C@H](N)C1(O)CNC1	958528236	PANXUNRLTJRACY-ZETCQYMHSA-N	182.227	-1.246	0	50	AAAA	
OCC(CO)(CO)CO	391843	WXZMFSXDPGVJKK-UHFFFAOYSA-N	136.147	-2.058	0	50	AAAA	in-man
N[C@@H](CC(=O)O)C(=O)O	895032	CKLJMWTZIZZHCS-REOHCLBHSA-N	133.103	-1.127	0	50	AAAA	endogenous,fda
CN1CNC(=O)C12CNC2	39078817	BMCFUMALFUOILZ-UHFFFAOYSA-N	141.174	-1.653	0	50	AAAA	
CN[C@H]1CS(=O)(=O)C[C@@H]1O	3866011	AZDGOTPNJUNJNK-WHFBIAKZSA-N	165.214	-1.636	0	50	AAAA	in-vitro
O=C(O)C(=O)N1CCOCC1	19092483	PNEYYXXAPCEGCL-UHFFFAOYSA-N	159.141	-1.070	0	50	AAAA	in-vitro
O=C(O)CONC(=O)C(=O)O	39058365	ULMSKWWJTAFUAU-UHFFFAOYSA-N	163.085	-1.797	0	50	AAAA	in-vitro
C[C@H](O)[C@@H](NC(=O)CN)C(=O)O	1605653	OLIFSFOFKGKIRH-WVZVXSGGSA-N	176.172	-2.105	0	50	AAAA	endogenous,in-man
O=C1CC(=O)NC(O)=N1	5187769	HNYOPLTXPVRDBG-UHFFFAOYSA-N	128.087	-1.053	0	50	AAAA	endogenous,world
O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12	18284778	KLDXJTOLSGUMSJ-JGWLITMVSA-N	146.142	-1.494	0	50	AAAA	biogenic,world
O=C1C=C[C@@](O)([C@]2(O)C=CC(=O)O2)O1	71774180	AWYJUFKIGVRDKQ-YUMQZZPRSA-N	198.130	-1.410	0	50	AAAA	
O=C(CO)[C@H](O)[C@H](O)[C@H](O)CO	5132035	BJHIKXHVCXFQLS-PUFIMZNGSA-N	180.156	-3.377	0	50	AAAA	biogenic,in-vitro
NCCNC1COC1	82488584	OQISVUZXKFLGKT-UHFFFAOYSA-N	116.164	-1.067	0	50	AAAA	
NC[C@@H]1CCS(=O)(=O)N1	238562247	URADXIHNPYWEOA-BYPYZUCNSA-N	150.203	-1.363	0	50	AAAA	
COCCNC(=O)NOCC(N)=O	308420942	ORKGUWYHVWPZOQ-UHFFFAOYSA-N	191.187	-1.651	0	50	AAAA	
Cn1c(=O)c2[nH]cnc2n(C)c1=O	18043251	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	180.167	-1.040	0	50	AAAA	endogenous,fda
O=C1CCNC[C@@]2(CCNC2)N1	2325712136	UCFAHYIUVIXGOK-MRVPVSSYSA-N	169.228	-1.172	0	50	AAAA	
O=C(O)[C@H](O)[C@@H](O)C(=O)O	895301	FEWJPZIEWOKRBE-JCYAYHJZSA-N	150.086	-2.123	0	50	AAAA	endogenous,in-man
NCCC(=O)N[C@H](CO)C(=O)O	4762435	IEWBBVZHEXCSSS-SCSAIBSYSA-N	176.172	-2.103	0	50	AAAA	
C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O	33961611	RVLCUCVJZVRNDC-IMJSIDKUSA-N	186.167	-1.536	0	50	AAAA	
O=C1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	100635472	VYEGBDHSGHXOGT-FNIQGMNXSA-N	178.140	-3.626	0	50	AAAA	in-vitro
NC(=O)[C@@H](N)C[C@@H]1CCNC1=O	2325712264	GZXSWPJYQCXXED-WHFBIAKZSA-N	171.200	-1.675	0	50	AAAA	
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	4095659	WQZGKKKJIJFFOK-QZABAPFNSA-N	180.156	-3.221	0	50	AAAA	biogenic,in-vivo
NC(=O)CC[C@@H](NC=O)C(=O)O	2470254	OGYYSMAGRWSNGI-SCSAIBSYSA-N	174.156	-1.549	0	50	AAAA	endogenous,in-vitro
N=c1c[n+](N2CCOCC2)[nH]o1	12466779	NTBJYBVMMBXFRP-UHFFFAOYSA-N	171.180	-1.657	0	50	AAAA	in-man
O=C1CO[C@@]2(CCNC2)CN1	116025342	RXAZRBLBOGJDPD-SSDOTTSWSA-N	156.185	-1.135	0	50	AAAA	
CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4403360	ZBDGHWFPLXXWRD-KVTDHHQDSA-N	164.157	-1.928	0	50	AAAA	in-vitro
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2[C@H](O)[C@H]1O	238882067	CHDWSHSRBHWOOL-MAFUWASYSA-N	197.190	-1.753	0	50	AAAA	
Nn1c(S)nnc1CO	5454352	MSDOJJSTMSPMNO-UHFFFAOYSA-N	146.175	-1.227	0	50	AAAA	
COC(=O)[C@H]1NCCNC1=O	39113647	COCNAGDUHUJERU-BYPYZUCNSA-N	158.157	-1.753	0	50	AAAA	in-vitro
O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O	1529215	SRBFZHDQGSBBOR-KKQCNMDGSA-N	150.130	-2.582	0	50	AAAA	endogenous,world
CN1CCNS1(=O)=O	2524421	SYFJRHFWDDLSJF-UHFFFAOYSA-N	136.176	-1.234	0	50	AAAA	in-vitro
C[C@@H]1NC(=O)[C@H](CO)NC1=O	4899708	JJDWARJCLFFKRT-IMJSIDKUSA-N	158.157	-2.018	0	50	AAAA	in-vitro
NC(=O)NC(=O)/C=C\C(=O)O	100023075	GWGLGTKSTGSWGQ-UPHRSURJSA-N	158.113	-1.178	0	50	AAAA	in-vitro
NC(=O)C[C@@H]1NC(=S)NC1=O	2564586	BAKJTLMPKPRHBK-REOHCLBHSA-N	173.197	-1.765	0	50	AAAA	
CS(=O)(=O)NCCCN	19806419	VFSHLEHNCCVYOM-UHFFFAOYSA-N	152.219	-1.116	0	50	AAAA	in-vitro
CS(=O)(=O)C[C@H](O)CC(=O)O	147558223	WXEKTXGOFBNQHS-SCSAIBSYSA-N	182.197	-1.133	0	50	AAAA	
O[C@H]1[C@H]2CN[C@@H](C2)[C@H]1O	306335799	SXXKDKGXKJEHOM-DPYQTVNSSA-N	129.159	-1.300	0	50	AAAA	
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O	3956760	BUMRBAMACDBPKO-AIECOIEWSA-N	182.147	-2.244	0	50	AAAA	in-vitro
O=C(O)C1(O)CNC1	95532446	CQFLYEKKMHZALH-UHFFFAOYSA-N	117.104	-1.595	0	50	AAAA	in-vitro
COC(=O)[C@@H]1CCS(=O)(=O)N1	117036579	UETBQZUGBOZWRA-BYPYZUCNSA-N	179.197	-1.149	0	50	AAAA	in-vitro
C[C@H](C(N)=O)n1cc(N)nn1	685952359	HTBYYAPEHXSXTH-GSVOUGTGSA-N	155.161	-1.093	0	50	AAAA	
N[C@@H](C(=O)O)c1nnn[nH]1	3995585	UKBRUIZWQZHXFL-PVQJCKRUSA-N	143.106	-1.716	0	50	AAAA	in-vitro
NC(=O)[C@H](N)CCC[C@@H](N)C(=O)O	34277793	FNJZWXAALSPDGJ-RFZPGFLSSA-N	189.215	-1.619	0	50	AAAA	
N12[Si]34N5[Si]16N3[Si]25N46	247641488	HQVNEWCFYHHQES-UHFFFAOYSA-N	140.286	-2.417	0	50	AAAA	
NC[C@H](CO)C(=O)O	12502813	UHLNJPIGFDWGTP-GSVOUGTGSA-N	119.120	-1.362	0	50	AAAA	in-vivo
O[C@H]1CNC[C@@H]1N1CCOCC1	23094267	XTYNAFYREQNMKG-YUMQZZPRSA-N	172.228	-1.349	0	50	AAAA	
O=C(O)[C@@H](O)Cn1cncn1	212017417	KJRGHGWETVMENC-BYPYZUCNSA-N	157.129	-1.276	0	50	AAAA	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	1532640	FBPFZTCFMRRESA-OMMKOOBNSA-N	182.172	-3.585	0	50	AAAA	biogenic,world
CN[C@@H](CO)C(=O)O	2384916	PSFABYLDRXJYID-VKHMYHEASA-N	119.120	-1.349	0	50	AAAA	in-vitro
CN[C@H]1CS(=O)(=O)C[C@H]1O	3866013	AZDGOTPNJUNJNK-CRCLSJGQSA-N	165.214	-1.636	0	50	AAAA	in-vitro
N[C@H]1[C@H](O)C[C@H](CO)[C@@H](O)[C@@H]1O	87492904	PFDAVRXLZIYAFH-XUUWZHRGSA-N	177.200	-2.591	0	50	AAAA	in-vitro
NC(=O)N1C[C@H](CO)C[C@@H](CO)C1	1875335543	STDIHDGNECFDKH-RNFRBKRXSA-N	188.227	-1.012	0	50	AAAA	
OC[C@@]1(O)CO[C@@H](O)[C@@H]1O	4097541	ASNHGEVAWNWCRQ-VPENINKCSA-N	150.130	-2.581	0	50	AAAA	endogenous,in-man
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	5226835	HOVAGTYPODGVJG-IBISWUOJSA-N	194.183	-2.567	0	50	AAAA	biogenic,in-vitro
C[C@H]1NC(=O)[C@H](CO)N(C)C1=O	392816	HKCVZCBOKXSXOT-UHNVWZDZSA-N	172.184	-1.676	0	50	AAAA	
CO[C@@H]1O[C@@H](OC)[C@H](O)[C@@H]1O	394407	WNGXQPRWPICLEF-JGWLITMVSA-N	164.157	-1.317	0	50	AAAA	
NC(=O)NCCC[C@H](N)C(=O)O	1532614	RHGKLRLOHDJJDR-BYPYZUCNSA-N	175.188	-1.153	0	50	AAAA	endogenous,world
COC(=O)CCS(N)(=O)=O	22209935	ICTSDDRYJKMPGS-UHFFFAOYSA-N	167.186	-1.162	0	50	AAAA	in-vitro
CNC(=N)NN	4804787	QAUFIQWONOAGSU-UHFFFAOYSA-N	88.114	-1.396	0	50	AAAA	in-vitro
C[C@]1(O)C(=O)O[C@H](CO)[C@H]1O	8613033	WJBVKNHJSHYNHO-ZMIZWQJLSA-N	162.141	-1.984	0	50	AAAA	in-vitro
NCCc1nnn[nH]1	19090380	MZYXHLMULHPGKX-UHFFFAOYSA-N	113.124	-1.299	0	50	AAAA	in-vitro
CC(=O)N1CN(C(C)=O)[C@@H](O)[C@@H]1O	39626	UNVDEKZKNWGICE-BQBZGAKWSA-N	188.183	-1.709	0	50	AAAA	
NC[C@H]1CNCCO1	4343734	OXYALYJRWGRVAM-YFKPBYRVSA-N	116.164	-1.067	0	50	AAAA	
O=C1CN(C2CNC2)CCN1	54931386	APQXTYBDGHVRLL-UHFFFAOYSA-N	155.201	-1.610	0	50	AAAA	
CNCCNCCO	19370437	OVHIPFZQRQQFGQ-UHFFFAOYSA-N	118.180	-1.212	0	50	AAAA	
CN(C)S(=O)(=O)C1CNC1	405152322	POGAZILOKGSCTO-UHFFFAOYSA-N	164.230	-1.150	0	50	AAAA	
Cn1cnnc1C[C@H](N)C(N)=O	690905185	PHRUBPYDBPBDAP-BYPYZUCNSA-N	169.188	-1.830	0	50	AAAA	
O=C(O)CNCC(=O)O	1769275	NBZBKCUXIYYUSX-UHFFFAOYSA-N	133.103	-1.255	0	50	AAAA	world
N=C(N)NCCC[C@@H](N)C(N)=O	2020171	ULEBESPCVWBNIF-SCSAIBSYSA-N	173.220	-1.938	0	50	AAAA	in-vitro
COC(=O)[C@@H]1NCC[C@@H]1O	39058897	YIKYEFZGORKEBX-CRCLSJGQSA-N	145.158	-1.118	0	50	AAAA	in-vitro
C[C@@H]1COC[C@](CN)(CO)N1	1535640504	NZOIRZCGMRYDIZ-RQJHMYQMSA-N	160.217	-1.316	0	50	AAAA	
NC(=O)C1(N2CCNCC2)CC1	236270157	OHZOCAOPIFKKKI-UHFFFAOYSA-N	169.228	-1.091	0	50	AAAA	
O=C(O)Cc1cc(=O)[nH][nH]c1=O	1719011	MIXPCRZDRIRXJD-UHFFFAOYSA-N	170.124	-1.310	0	50	AAAA	in-vitro
O=C(O)[C@@H]1CNC[C@H]1CO	4203972	VVGDGTNZNREEHN-CRCLSJGQSA-N	145.158	-1.101	0	50	AAAA	
CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](C)[C@H]1O	200580822	MYGAMKAYUWZKAG-FMGWEMOISA-N	192.211	-1.497	0	50	AAAA	
O=C(O)C[C@H]1NC(=O)NC1=O	901817	DQQLZADYSWBCOX-UWTATZPHSA-N	158.113	-1.331	0	50	AAAA	in-vitro
Nc1nc(C(=O)N2CCOCC2)n[nH]1	42383666	GIJIMTXPJISLKV-UHFFFAOYSA-N	197.198	-1.141	0	50	AAAA	in-vitro
O=C1O[C@H]([C@H](O)CO)C(O)=C1O	100006772	CIWBSHSKHKDKBQ-DUZGATOHSA-N	176.124	-1.407	0	50	AAAA	endogenous,in-man
O=C(O)[C@@H]1CNCCS(=O)(=O)C1	307357342	CNNDWLCHENROGI-RXMQYKEDSA-N	193.224	-1.295	0	50	AAAA	
CNC(=O)[C@H]1CC(=O)N(C2CNC2)C1	669371762	ZFBYMPYVCQEOKI-LURJTMIESA-N	197.238	-1.447	0	50	AAAA	
CC(=O)N1CCNC(=O)C1	39278244	ISNPMTVERREURB-UHFFFAOYSA-N	142.158	-1.035	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@@H]1O	44169692	GJFIBNOHCLHAOT-PFCGLBSHSA-N	193.199	-2.601	0	50	AAAA	in-vitro
Nc1nc(N)[nH]c(=O)n1	17968769	MASBWURJQFFLOO-UHFFFAOYSA-N	127.107	-1.671	0	50	AAAA	in-vitro
O=C(O)[C@@H]1NCC[C@H]1O	895590	BJBUEDPLEOHJGE-QWWZWVQMSA-N	131.131	-1.206	0	50	AAAA	biogenic,in-vitro
NCCC(N)=O	1722590	RSDOASZYYCOXIB-UHFFFAOYSA-N	88.110	-1.180	0	50	AAAA	in-vitro
COC(=O)CNC(=O)CNC(C)=O	2172684	JSBPKTULFDBSFS-UHFFFAOYSA-N	188.183	-1.588	0	50	AAAA	
O=C(O)[C@@H](O)CCO	2559503	UFYGCFHQAXXBCF-VKHMYHEASA-N	120.104	-1.186	0	50	AAAA	endogenous,in-man
CN1CCC[C@@](O)(CN)C1=O	67425135	QTRBIRYLONPOQT-SSDOTTSWSA-N	158.201	-1.072	0	50	AAAA	in-vitro
OC[C@@H](O)CN1CCCNCC1	116321672	VTKCJTJAHZUSEU-QMMMGPOBSA-N	174.244	-1.365	0	50	AAAA	
CNC(=O)[C@H](N)CN(C)C	575458008	TVCIHQMJVCURFN-RXMQYKEDSA-N	145.206	-1.379	0	50	AAAA	
NNC(=S)NN	8418654	LJTFFORYSFGNCT-UHFFFAOYSA-N	106.154	-1.802	0	50	AAAA	in-vitro
CN[C@@H](CCCNC(=N)N)C(=O)O	1995987	NTWVQPHTOUKMDI-YFKPBYRVSA-N	188.231	-1.078	0	50	AAAA	in-vitro
C1NCC1NC1COC1	87194887	VTFLDWGVFWMAMO-UHFFFAOYSA-N	128.175	-1.053	0	50	AAAA	
O=C(O)C[C@H](C(=O)O)S(=O)(=O)O	1850487	ULUAUXLGCMPNKK-UWTATZPHSA-N	198.152	-1.198	0	50	AAAA	endogenous,in-man
CCn1c(O)nc(=N)n(C)c1=O	1772795343	SMBIADSUCQREFD-UHFFFAOYSA-N	170.172	-1.213	0	50	AAAA	
C[C@@H](O)C(=O)NCCO	2575486	RZCHTMXTKQHYDT-SCSAIBSYSA-N	133.147	-1.524	0	50	AAAA	endogenous,in-man
O=C1O[C@@H]2C[C@@]1(O)C[C@H](O)[C@H]2O	12153637	QPJRIFFWEBJVFN-OHKRPGQBSA-N	174.152	-1.842	0	50	AAAA	
CN1CC(=O)N(C)CC1=O	331663	PKDGRAULLDDTRN-UHFFFAOYSA-N	142.158	-1.083	0	50	AAAA	
O[C@H]1OCCO[C@@H]1O	1688097	YLVACWCCJCZITJ-IMJSIDKUSA-N	120.104	-1.330	0	50	AAAA	
O=C1N[C@@H]2NC(=O)N([N+](=O)[O-])[C@H]2N1	4737253	JKHUCXGVGAGENO-JCYAYHJZSA-N	187.115	-1.832	0	50	AAAA	
C[C@H](N)C(=O)N1CCC[C@H]1C(N)=O	4899732	OCUQILXOPJOUAM-WDSKDSINSA-N	185.227	-1.190	0	50	AAAA	in-vitro
N[C@@H]1COC[C@H]1O	12957829	HQVKXDYSIGDGSY-QWWZWVQMSA-N	103.121	-1.295	0	50	AAAA	in-vitro
COC(=O)[C@@H]1CNC(=O)CN1	72266164	KLAVLUWNPFSXTG-BYPYZUCNSA-N	158.157	-1.753	0	50	AAAA	
NC(=O)C(C[C@H](O)CO)C(N)=O	165847943	VPYKPLAXZXEZKH-VKHMYHEASA-N	176.172	-2.684	0	50	AAAA	
COC(=O)[C@@H]1C(=O)COC1=O	116424974	OUAZGUKSJKVGNP-BYPYZUCNSA-N	158.109	-1.099	0	50	AAAA	
Cc1cc(=O)n(CCO)c(=O)[nH]1	134813	VHGMHVADTAQGSE-UHFFFAOYSA-N	170.168	-1.163	0	50	AAAA	
O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O	13551289	ZHMWOVGZCINIHW-SCCKRLBHSA-N	162.141	-2.789	0	50	AAAA	
C[C@@H](O)C(=O)N1CCNCC1	36949583	JQRBBKFUEZDIRG-ZCFIWIBFSA-N	158.201	-1.201	0	50	AAAA	in-vitro
NC[C@H]1COC[C@@H]1O	76570824	MUTHVSUAOIYRHX-WHFBIAKZSA-N	117.148	-1.048	0	50	AAAA	
N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O	97758566	UUKWSEIZIMUXPU-MGCNEYSASA-N	133.147	-2.200	0	50	AAAA	
Nc1ncn(CCO)n1	19088805	HHGNSRISRDGCBL-UHFFFAOYSA-N	128.135	-1.147	0	50	AAAA	in-vitro
CCOC(=O)[C@H](N)CO	20230747	GKCXXDSWWDWUHS-SCSAIBSYSA-N	133.147	-1.131	0	50	AAAA	biogenic,in-vitro
COC(=O)[C@H]1NCC[C@@H]1O	39058890	YIKYEFZGORKEBX-WHFBIAKZSA-N	145.158	-1.118	0	50	AAAA	in-vitro
CC(=O)OC[C@@H](N)C(=O)O	1747043	VZXPDPZARILFQX-SCSAIBSYSA-N	147.130	-1.039	0	50	AAAA	biogenic,in-vivo
CN[C@@H]1CS(=O)(=O)C[C@@H]1O	3866010	AZDGOTPNJUNJNK-UHNVWZDZSA-N	165.214	-1.636	0	50	AAAA	in-vitro
O=C(O)[C@@H]1NC[C@H]2ON=C(O)[C@H]21	7992848	XJSXFNHFIBCTDU-BXXZVTAOSA-N	172.140	-1.071	0	50	AAAA	in-vitro
Cn1cc(C(=O)O)c(=O)[nH]c1=O	32627199	POFQIFXCMBGLKO-UHFFFAOYSA-N	170.124	-1.228	0	50	AAAA	biogenic,in-vitro
C[C@@H](C(=O)O)C(=O)NCC(=O)O	161559448	WVFSQAGWCIATEH-GSVOUGTGSA-N	175.140	-1.092	0	50	AAAA	
OC[C@H]1NC[C@H](O)[C@H](O)[C@@H]1O	13601807	LXBIFEVIBLOUGU-MOJAZDJTSA-N	163.173	-2.967	0	50	AAAA	in-vitro
NCc1noc(C(N)=O)n1	33414678	DSIKZRFPXIAGPE-UHFFFAOYSA-N	142.118	-1.373	0	50	AAAA	
CS(=O)(=O)N1CC(O)C1	62809631	CPTYCCCFVMZEDY-UHFFFAOYSA-N	151.187	-1.378	0	50	AAAA	
COCC(O)(CN)COC	702630473	WOGFXJTVEMDWMR-UHFFFAOYSA-N	149.190	-1.031	0	50	AAAA	
N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O	1532722	GMKMEZVLHJARHF-SYDPRGILSA-N	190.199	-1.020	0	50	AAAA	biogenic,in-vitro
COC(=O)[C@@H]1C[C@@H](N)CS1(=O)=O	257871435	TWBUPEMEAYJWBA-UHNVWZDZSA-N	193.224	-1.326	0	50	AAAA	
CNC(=O)[C@@H](N)[C@@H](C)O	1510568	NHXXBNOVHYPMHZ-DMTCNVIQSA-N	132.163	-1.560	0	50	AAAA	in-vitro
Nc1ncc(S(N)(=O)=O)cn1	44832004	QDRARHQVEYBKSS-UHFFFAOYSA-N	174.185	-1.294	0	50	AAAA	
CO[C@@H]1O[C@@H]2[C@@H](OC(=O)[C@@H]2O)[C@H]1O	101135492	BSFXLEYEQVTKFZ-RLZVPWTLSA-N	190.151	-1.995	0	50	AAAA	
NCCC(=O)NCC(=O)O	1575546	QDHYJVJAGQLHBA-UHFFFAOYSA-N	146.146	-1.464	0	50	AAAA	in-vitro
CN[C@H]1COC[C@@H]1O	21953371	JQYPNVKUMXATFT-WHFBIAKZSA-N	117.148	-1.035	0	50	AAAA	
OCC1(CO)COC1	32167188	QSGREIXRTDCBHO-UHFFFAOYSA-N	118.132	-1.012	0	50	AAAA	in-vitro
COC(=O)c1cn(C)c(=O)n(C)c1=O	85210126	GFWNCXLYOCDBEI-UHFFFAOYSA-N	198.178	-1.129	0	50	AAAA	in-vitro
CC(C)(N)C(=O)NS(C)(=O)=O	149109092	YCWCYGBREVEGOF-UHFFFAOYSA-N	180.229	-1.201	0	50	AAAA	
Cn1cncc1[C@@H](N)C1(O)CNC1	958528230	PANXUNRLTJRACY-SSDOTTSWSA-N	182.227	-1.246	0	50	AAAA	
Cc1[nH]c(=O)[nH]c(=O)c1N	399478	FNSSATCDUXTALE-UHFFFAOYSA-N	141.130	-1.046	0	50	AAAA	in-vitro
C[C@H]1C(=O)NCCS1(=O)=O	405396	VACDVXUUVYLFGS-BYPYZUCNSA-N	163.198	-1.081	0	50	AAAA	
Cn1c(=O)cc(C(=O)O)[nH]c1=O	1401803	OEGWVZNGNUHUQP-UHFFFAOYSA-N	170.124	-1.228	0	50	AAAA	biogenic,in-vitro
O=C(C[C@@H]1NCCNC1=O)NC1CC1	95117667	HJMBRFAFAZBECD-ZETCQYMHSA-N	197.238	-1.257	0	50	AAAA	
C[S@](=O)C[C@H](N)C(=O)O	5339228	ZZLHPCSGGOGHFW-ZQEGFCFDSA-N	151.187	-1.223	0	50	AAAA	endogenous,in-man
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	17836367	FBPFZTCFMRRESA-FBXFSONDSA-N	182.172	-3.585	0	50	AAAA	biogenic,world
OCCN(CCO)CCO	896409	GSEJCLTVZPLZKY-UHFFFAOYSA-N	149.190	-1.735	0	50	AAAA	endogenous,fda
CS(=O)(=O)N1CCNC1=O	21986561	WTCUHYRXLIHSLY-UHFFFAOYSA-N	164.186	-1.029	0	50	AAAA	in-vitro
OC[C@H]1CCNC[C@@H]1O	67425230	COQKGJIYPZVMSJ-RITPCOANSA-N	131.175	-1.051	0	50	AAAA	in-vitro
O=C1NCCO[C@H]1CO	204370443	NXEHXLPXNGDPKZ-BYPYZUCNSA-N	131.131	-1.506	0	50	AAAA	
Cn1cc([C@@H](O)CNC(=N)N)cn1	1875260636	GBSBYFLTGNEQRT-LURJTMIESA-N	183.215	-1.063	0	50	AAAA	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	2575033	SKCKOFZKJLZSFA-KCDKBNATSA-N	166.173	-2.558	0	50	AAAA	biogenic,in-vivo
COC(=O)C1(C(=O)OC)O[N@]1C	1857525296	VBUPCADTHZFOIH-SSDOTTSWSA-N	175.140	-1.094	0	50	AAAA	
O=C1CNCCNC1	113468350	XCAJGLRJDUVZRK-UHFFFAOYSA-N	114.148	-1.252	0	50	AAAA	in-vitro
O=C1OCc2c1[nH]c(=O)[nH]c2=O	31381	MFHLWNMYHQMDMV-UHFFFAOYSA-N	168.108	-1.266	0	50	AAAA	in-vitro
Nc1nnnn1N	8100997	XMGWNAIPGOPSNX-UHFFFAOYSA-N	100.085	-2.031	0	50	AAAA	in-vitro
O=C(O)[C@@H]1CNCCN1	19363542	JSSXHAMIXJGYCS-BYPYZUCNSA-N	130.147	-1.368	0	50	AAAA	in-vitro
O=C1O[C@H](CO)[C@@H](O)[C@H]1O	100030112	CUOKHACJLGPRHD-BXXZVTAOSA-N	148.114	-2.374	0	50	AAAA	endogenous,in-man
O=C1NC(=O)C2(CC(CO)C2)N1	221290091	QXQSVGVIRUPDBB-UHFFFAOYSA-N	170.168	-1.033	0	50	AAAA	
C[C@H](OP(=O)(O)O)[C@H](N)C(=O)O	1574931	USRGIUJOYOXOQJ-HRFVKAFMSA-N	199.099	-1.104	0	50	AAAA	in-vitro
C[C@H](O)[C@H](O)CO	1701739	YAXKTBLXMTYWDQ-IUYQGCFVSA-N	106.121	-1.280	0	50	AAAA	endogenous,in-man
CN(C)S(=O)(=O)NCC(=O)O	19203421	LPEFHGNOQILWOZ-UHFFFAOYSA-N	182.201	-1.533	0	50	AAAA	in-vitro
CN1CCN([C@@H]2CC(=O)NC2=O)CC1	100903659	OZROCRXWRBNMDI-SSDOTTSWSA-N	197.238	-1.351	0	50	AAAA	
O=c1[nH]cc(CO)c(=O)[nH]1	114121	JDBGXEHEIRGOBU-UHFFFAOYSA-N	142.114	-1.445	0	50	AAAA	endogenous,in-man
O=C1NCC(=O)N2CCNC[C@H]12	54956955	DPVSPOJGBBOZGB-RXMQYKEDSA-N	169.184	-2.083	0	50	AAAA	in-vitro
NC(=O)N1CCN(CC(=O)O)CC1	2599514	KOLQMQPOLSDSKK-UHFFFAOYSA-N	187.199	-1.233	0	50	AAAA	
CC(=O)N[C@H](C(=O)O)[C@@H](C)O	4760162	PEDXUVCGOLSNLQ-WUJLRWPWSA-N	161.157	-1.044	0	50	AAAA	endogenous,in-vitro
O=C(O)CN(CCO)CC(=O)O	2521573	JYXGIOKAKDAARW-UHFFFAOYSA-N	177.156	-1.550	0	50	AAAA	in-vitro
OC[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	44019244	MPCAJMNYNOGXPB-AZGQCCRYSA-N	164.157	-2.540	0	50	AAAA	
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	3830679	WQZGKKKJIJFFOK-RWOPYEJCSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
O=c1ccc(O)nn1-c1nnn[nH]1	6622460	UGLVEZXOKSKROV-UHFFFAOYSA-N	180.127	-1.549	0	50	AAAA	
NCCN(CCN)[N+](=O)NO	17219023	SSSAMRWEESKCPL-UHFFFAOYSA-N	164.189	-2.207	0	50	AAAA	
C[C@@H]1NC(=O)[C@@H]2C[C@H](O)CN2C1=O	253618181	JBVUOARNEYAAOS-ZLUOBGJFSA-N	184.195	-1.534	0	50	AAAA	
NC(=O)OC[C@H](N)C(=O)O	1529574	MYFVWSDZEBSNKM-REOHCLBHSA-N	148.118	-1.506	0	50	AAAA	in-vitro
O=C(O)C[C@@H](O)C(=O)O	895264	BJEPYKJPYRNKOW-UWTATZPHSA-N	134.087	-1.093	0	50	AAAA	endogenous,investigational
N=C(N)CC(N)=O	1677330	RGXJMLZFKIUGNH-UHFFFAOYSA-N	101.109	-1.202	0	50	AAAA	
NCCNCCN	19230152	RPNUMPOLZDHAAY-UHFFFAOYSA-N	103.169	-1.507	0	50	AAAA	endogenous,in-man
O[C@H]1[C@H](O)C[C@@H](O)[C@@H](O)[C@@H]1O	100055342	IMPKVMRTXBRHRB-TVIMKVIFSA-N	164.157	-2.805	0	50	AAAA	biogenic,in-vitro
NC1CC(O)(C(=O)O)C1	114118812	VYPZKTBXZXFGPQ-UHFFFAOYSA-N	131.131	-1.077	0	50	AAAA	
OCCc1nn[nH]n1	1235060	HVKDTPAQOXWHHG-UHFFFAOYSA-N	114.108	-1.266	0	50	AAAA	in-vitro
C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1O	3860367	FDWRIIDFYSUTDP-JGWLITMVSA-N	148.158	-1.165	0	50	AAAA	in-vitro
NCCCN1CCN(CCO)CC1	19365484	BQQVEASFNMRTBA-UHFFFAOYSA-N	187.287	-1.055	0	50	AAAA	
OC[C@H]1OC=C[C@@H](O)[C@@H]1O	4284522	YVECGMZCTULTIS-PBXRRBTRSA-N	146.142	-1.387	0	50	AAAA	in-vitro,metabolite
O[C@H]1[C@H](O)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O	17995199	ZHMWOVGZCINIHW-FTYOSCRSSA-N	162.141	-2.789	0	50	AAAA	in-vitro
O=C(O)Cc1n[nH]c(=O)[nH]1	19089113	AWGDAHKJDXJEOJ-UHFFFAOYSA-N	143.102	-1.275	0	50	AAAA	in-vitro
CC(=O)N1CCNC[C@H](O)C1	39070604	METAMLGGNJXEMU-ZETCQYMHSA-N	158.201	-1.201	0	50	AAAA	
NNC1CNC1	91692967	HXRSVQFCLFJOHO-UHFFFAOYSA-N	87.126	-1.579	0	50	AAAA	in-vitro
O=C1O[C@@H](CO)[C@H](O)[C@H]1O	1532709	CUOKHACJLGPRHD-YVZJFKFKSA-N	148.114	-2.374	0	50	AAAA	in-vitro
OCC[C@@H]1CNCCN1	22462358	DSSFSAGQNGRBOR-ZCFIWIBFSA-N	130.191	-1.070	0	50	AAAA	in-vitro
CN1CCN[C@H](CO)C1	39077826	JVIKJOXETSHPGJ-LURJTMIESA-N	130.191	-1.118	0	50	AAAA	in-vitro
Nc1nc(=O)c2c([nH]1)N[C@H](O)N2	39132895	PQCYNJFGLQGFKP-RXMQYKEDSA-N	169.144	-1.535	0	50	AAAA	in-vitro
N[C@@H](CCO)C(=O)O	895146	UKAUYVFTDYCKQA-VKHMYHEASA-N	119.120	-1.219	0	50	AAAA	endogenous,in-man
COC[C@@H](O)CO	1866958	PSJBSUHYCGQTHZ-BYPYZUCNSA-N	106.121	-1.014	0	50	AAAA	
O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)CO	18152608	BJHIKXHVCXFQLS-FUTKDDECSA-N	180.156	-3.377	0	50	AAAA	biogenic,in-vitro
NS(=O)(=O)C1CNC1	299805308	HWZXQNQIPMKXJY-UHFFFAOYSA-N	136.176	-1.753	0	50	AAAA	
OC[C@@]12CNCCN1CCOC2	675050570	AZEQAZNLNHAZCD-MRVPVSSYSA-N	172.228	-1.347	0	50	AAAA	
O=C(O)[C@H](O)[C@@H](O)CO	901061	JPIJQSOTBSSVTP-STHAYSLISA-N	136.103	-2.215	0	50	AAAA	endogenous,fda
N=C(N)N[C@H](CC(=O)O)C(=O)O	2044813	VVHOUVWJCQOYGG-UWTATZPHSA-N	175.144	-1.603	0	50	AAAA	in-vitro
NC(=O)N[C@@H](CO)C(=O)O	2626461	UQLRMDQICPNIIJ-REOHCLBHSA-N	148.118	-1.900	0	50	AAAA	endogenous,in-vitro
Cn1nnc2c(C(=O)O)ncn2c1=O	36466906	VVTMIOYTNALQAW-UHFFFAOYSA-N	195.138	-1.479	0	50	AAAA	in-vitro
NC1(C(=O)O)CS(=O)(=O)C1	212208579	OXJZJJUWYVIHSG-UHFFFAOYSA-N	165.170	-1.803	0	50	AAAA	
O=C1N[C@@H]2[C@H](O)[C@@H]3C[C@@H]2[C@@H]1[C@@H]3C(=O)O	601012615	STZRDHCUUQJGPJ-JWCLTRPWSA-N	197.190	-1.188	0	50	AAAA	
C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O	1532464	USRGIUJOYOXOQJ-GBXIJSLDSA-N	199.099	-1.104	0	50	AAAA	endogenous,in-man
NC[C@@H](O)CC[C@H](N)C(=O)O	1532890	YSMODUONRAFBET-WHFBIAKZSA-N	162.189	-1.502	0	50	AAAA	endogenous,in-vitro
CC(=O)N[C@H](CC(N)=O)C(=O)O	135376	HXFOXFJUNFFYMO-SCSAIBSYSA-N	174.156	-1.549	0	50	AAAA	endogenous,in-vitro
Cc1nnc2n1C[C@H](C(N)=O)NC2	307228377	HXWSCHMRBNKAEU-RXMQYKEDSA-N	181.199	-1.456	0	50	AAAA	
Nc1nc(N)c2ncn(CCO)c2n1	716062057	VTZRXJAMWGGCCQ-UHFFFAOYSA-N	194.198	-1.017	0	50	AAAA	
C[C@@H]1NC(=O)CNC1=O	4899706	ICCHEGCKVBMSTF-VKHMYHEASA-N	128.131	-1.379	0	50	AAAA	endogenous,in-man
O[C@H]1NC(=S)N[C@@H]1O	2416860	HVXHULQXOUOVJM-JCYAYHJZSA-N	134.160	-1.899	0	50	AAAA	
COC(=O)[C@@]1(O)CCNC1	114708295	KQCCADATHLAJDD-ZCFIWIBFSA-N	145.158	-1.116	0	50	AAAA	
COCCN1C[C@@H](CN)OCC1=O	11884340	NGKOMVFFGHWOQT-SSDOTTSWSA-N	188.227	-1.181	0	50	AAAA	
O=S(=O)(O)CS(=O)(=O)O	45329225	OPUAWDUYWRUIIL-UHFFFAOYSA-N	176.171	-1.281	0	50	AAAA	in-vitro
N[C@@H](CO)C(=O)O	895034	MTCFGRXMJLQNBG-REOHCLBHSA-N	105.093	-1.609	0	50	AAAA	endogenous,fda
COCCn1c(N)cc(=O)[nH]c1=O	1913487	YZEWEIJSLLACIN-UHFFFAOYSA-N	185.183	-1.235	0	50	AAAA	in-vitro
COC(=O)[C@H](N)CC(=O)O	2560988	SWWBMHIMADRNIK-GSVOUGTGSA-N	147.130	-1.039	0	50	AAAA	in-vitro
O=S1(=O)C[C@@H](O)[C@H](NCCO)C1	3865632	NAEPTSKEUROVQX-PHDIDXHHSA-N	195.240	-2.274	0	50	AAAA	in-vitro
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	8551134	RGHNJXZEOKUKBD-NRXMZTRTSA-N	196.155	-3.493	0	50	AAAA	endogenous,in-man
C[C@H](O)C(=O)OC[C@H](O)CO	1718583	RSGINGXWCXYMQU-CRCLSJGQSA-N	164.157	-1.736	0	50	AAAA	
N=C(N)CO	4682886	YSRCXLROFNRHLU-UHFFFAOYSA-N	74.083	-1.085	0	50	AAAA	in-vitro
CN1CCN(C(=N)NC(=N)N)CC1	96837589	ZGISTEMQWYSJHP-UHFFFAOYSA-N	184.247	-1.348	0	50	AAAA	in-vitro
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	100056016	DSCFFEYYQKSRSV-YQHQLQMSSA-N	194.183	-3.181	0	50	AAAA	endogenous,in-man
COC(=O)[C@@H]1CC(=O)NC(=O)N1	5354733	LRRONAYCHITNSG-VKHMYHEASA-N	172.140	-1.243	0	50	AAAA	
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O	34255880	GJFIBNOHCLHAOT-UOYQFSTFSA-N	193.199	-2.601	0	50	AAAA	in-vitro
O=C1NCCO[C@@H]1CO	204370431	NXEHXLPXNGDPKZ-SCSAIBSYSA-N	131.131	-1.506	0	50	AAAA	
O=C(O)[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	257357887	QPIYPWGWBLCOPY-BTBJRMHISA-N	164.113	-2.490	0	50	AAAA	
OC[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1O	3860327	PMMURAAUARKVCB-KVTDHHQDSA-N	164.157	-2.192	0	50	AAAA	endogenous,in-man
CS(=O)(=O)N1CCC[C@H]1C(N)=O	12998141	LDCNCSITMAYQMC-YFKPBYRVSA-N	192.240	-1.104	0	50	AAAA	
NCC(=O)N[C@H](CO)C(=O)O	2111594	BCCRXDTUTZHDEU-GSVOUGTGSA-N	162.145	-2.493	0	50	AAAA	endogenous,in-man
O=c1c(O)c(O)c(=O)c1=O	2556258	RBSLJAJQOVYTRQ-UHFFFAOYSA-N	142.066	-1.946	0	50	AAAA	in-vitro
O=C1O[C@H](CO)[C@H](O)[C@@H]1O	4353142	CUOKHACJLGPRHD-UZBSEBFBSA-N	148.114	-2.374	0	50	AAAA	in-vitro
CN1CCN(CC(O)O)CC1	218888565	CZCNRHSXXAEVHY-UHFFFAOYSA-N	160.217	-1.456	0	50	AAAA	
C[C@H](N)C(=O)NCC(N)=O	2556518	NVNQBGLCMZNHEX-VKHMYHEASA-N	145.162	-2.065	0	50	AAAA	in-vitro
COC[C@@H](N)CO	21984469	KRWNDTAVKGMNDQ-BYPYZUCNSA-N	105.137	-1.048	0	50	AAAA	in-vitro
BC(=O)NCC(=O)OC	169795087	VRGWKGIAAFPABM-UHFFFAOYSA-N	128.924	-1.498	0	50	AAAA	
CC(=O)OC[C@H](N)C(=O)O	895446	VZXPDPZARILFQX-BYPYZUCNSA-N	147.130	-1.039	0	50	AAAA	endogenous,in-man
O=C1O[C@H]2C[C@@]1(O)C[C@H](O)[C@@H]2O	100516300	QPJRIFFWEBJVFN-FZTZQNQQSA-N	174.152	-1.842	0	50	AAAA	
OC[C@@H]1O[C@@H](O)C[C@H]1O	26892782	PDWIQYODPROSQH-MROZADKFSA-N	134.131	-1.553	0	50	AAAA	biogenic
CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	100065712	DSCFFEYYQKSRSV-GWJPIIGYSA-N	194.183	-3.181	0	50	AAAA	endogenous,in-man
O=C(O)Cn1cnnn1	967442	GRWAIJBHBCCLGS-UHFFFAOYSA-N	128.091	-1.242	0	50	AAAA	in-vitro
O=C(O)[C@H]1O[C@@H]1C(=O)O	1675961	DCEMCPAKSGRHCN-LWMBPPNESA-N	132.071	-1.077	0	50	AAAA	in-vitro
OCC[C@H](O)CO	3860246	ARXKVVRQIIOZGF-BYPYZUCNSA-N	106.121	-1.278	0	50	AAAA	in-vitro
NC(=O)c1nonc1N	5670118	NQUIGUVMOCOCDD-UHFFFAOYSA-N	128.091	-1.249	0	50	AAAA	in-vitro
O=C(NCCO)NCCO	1674299	KSYGJAFGQWTAFW-UHFFFAOYSA-N	148.162	-1.730	0	50	AAAA	in-vitro
C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O	2391069	VPZKQTYZIVOJDV-LMVFSUKVSA-N	190.199	-1.716	0	50	AAAA	endogenous,in-man
N=C(N)NC(N)=S	3882596	OKGXJRGLYVRVNE-UHFFFAOYSA-N	118.165	-1.287	0	50	AAAA	in-vitro
O[C@H]1CNC[C@H]1O	18284972	JCZPOYAMKJFOLA-ZXZARUISSA-N	103.121	-1.689	0	50	AAAA	biogenic,in-vitro
NC(=O)[C@H]1CC(=O)NCCN1	1775953893	RUZDZKUNYQUIKL-SCSAIBSYSA-N	157.173	-2.050	0	50	AAAA	
CN(CC(=O)O)S(C)(=O)=O	4992804	BJJBJDSBYILUDE-UHFFFAOYSA-N	167.186	-1.038	0	50	AAAA	in-vitro
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	5131976	RGHNJXZEOKUKBD-MGCNEYSASA-N	196.155	-3.493	0	50	AAAA	endogenous,in-man
NS(=O)(=O)C[C@@H]1COCCO1	156959738	ZVRKFLCODDGHBA-YFKPBYRVSA-N	181.213	-1.310	0	50	AAAA	
CN(C)CC(=O)N1CCC(=O)N1	675070216	RRLDXSJKQOSUFS-UHFFFAOYSA-N	171.200	-1.189	0	50	AAAA	
CS(=O)(=O)CCN	2386746	SDNXQWUJWNTDCC-UHFFFAOYSA-N	123.177	-1.010	0	50	AAAA	in-vitro
O=C1N[C@H]2CNC[C@H]2NC1=O	1772795146	BNLJMVNSLBCHAX-ZXZARUISSA-N	155.157	-2.427	0	50	AAAA	
O=C(O)C(O)C(=O)O	901335	ROBFUDYVXSDBQM-UHFFFAOYSA-N	120.060	-1.484	0	50	AAAA	endogenous,world
O=C1NCC[C@H]1O	32098903	FRKGSNOMLIYPSH-GSVOUGTGSA-N	101.105	-1.133	0	50	AAAA	in-vitro
N[C@H]1COC[C@H]1O	37872021	HQVKXDYSIGDGSY-IUYQGCFVSA-N	103.121	-1.295	0	50	AAAA	in-vitro
O=C(O)/C=C\C(=O)NCC(=O)O	100293352	JKCBZBFTTXFZGH-UPHRSURJSA-N	173.124	-1.172	0	50	AAAA	biogenic,in-vitro
CCO[C@@H]1OC[C@](O)(CO)[C@H]1O	261492992	UOTMTRGMDABHDQ-RRKCRQDMSA-N	178.184	-1.537	0	50	AAAA	biogenic
O=C1CO[C@@H]2CCNC[C@H]2N1	201915466	CPDAYCDBCSPKNF-PHDIDXHHSA-N	156.185	-1.137	0	50	AAAA	
O=C(O)C[C@@H]1NC(=O)NC1=O	1081234	DQQLZADYSWBCOX-REOHCLBHSA-N	158.113	-1.331	0	50	AAAA	in-vitro
NC1=NNC(=O)C1	18145753	UELIBMUMKLRTKJ-UHFFFAOYSA-N	99.093	-1.222	0	50	AAAA	in-vitro
O=[N+]([O-])C1=NNB(O)c2ccsc21	169872777	QJXYGTBYSLNEGD-UHFFFAOYSA-N	196.984	-1.023	0	50	AAAA	
N[C@@]1(CO)CCCN(CCO)C1	885346568	VOTILTBIXBODQF-QMMMGPOBSA-N	174.244	-1.236	0	50	AAAA	
O=CNCCN(C=O)CCO	1575583	OGMQUFXDXSCGNT-UHFFFAOYSA-N	160.173	-1.817	0	50	AAAA	in-vitro
N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	3861073	MSWZFWKMSRAUBD-VFUOTHLCSA-N	179.172	-3.255	0	50	AAAA	in-vivo,metabolite
O=C(O)c1cc(=O)n2nnnc2[nH]1	238716707	SRPIKTYGTBDWLR-UHFFFAOYSA-N	181.111	-1.489	0	50	AAAA	
O=C1NC(=O)C2C1C1C(=O)NC(=O)C21	1585239	NWRWMFOKSXWCHV-UHFFFAOYSA-N	194.146	-2.222	0	50	AAAA	in-vitro
CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	5752253	OHWCAVRRXKJCRB-PAMBMQIZSA-N	178.184	-1.540	0	50	AAAA	in-vitro
NC(=O)c1nc[nH]n1	11612727	ZEWJFUNFEABPGL-UHFFFAOYSA-N	112.092	-1.096	0	50	AAAA	
O=C1CC2(CNC2)[C@H](O)CN1	685944715	VHFONFUXEGQULR-RXMQYKEDSA-N	156.185	-1.543	0	50	AAAA	
NC1CS(=O)(=O)C1	62712735	QYOJSNPPGRBNJR-UHFFFAOYSA-N	121.161	-1.258	0	50	AAAA	in-vitro
OC[C@]1(O)CO[C@](O)(CO)CO1	5020016	KEQUNHIAUQQPAC-PHDIDXHHSA-N	180.156	-2.605	0	50	AAAA	endogenous,in-man
Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O	100043983	OTSBKHHWSQYEHK-UHFFFAOYSA-N	196.166	-1.746	0	50	AAAA	endogenous,world
O=C(O)[C@@H]1C[C@H]2O[C@H]1[C@@H](O)[C@H]2O	306392343	ZZTJOHOETCDWML-RWOPYEJCSA-N	174.152	-1.420	0	50	AAAA	
O=C(O)CNCCNCC(=O)O	19366193	IFQUWYZCAGRUJN-UHFFFAOYSA-N	176.172	-1.665	0	50	AAAA	in-vitro
Cn1c(NN)cc(=O)n(C)c1=O	247607	HZJOVZZMDMNJJT-UHFFFAOYSA-N	170.172	-1.630	0	50	AAAA	in-vitro
O[C@H]1OCCO[C@H]1O	1688095	YLVACWCCJCZITJ-ZXZARUISSA-N	120.104	-1.330	0	50	AAAA	
O=CC(=O)C[C@H](O)[C@H](O)CO	5131814	ZGCHLOWZNKRZSN-NTSWFWBYSA-N	162.141	-2.141	0	50	AAAA	in-vitro
COC(=O)CC[C@@H](N)C(N)=O	13548823	RIHQXJOXJCGWRD-SCSAIBSYSA-N	160.173	-1.248	0	50	AAAA	in-vitro
O=C1NC[C@]2(CO)COCCN12	705534158	BWXBJOOIPDJUCL-ZETCQYMHSA-N	172.184	-1.227	0	50	AAAA	
N[C@@H]1[C@H](C(=O)O)[C@@H]2C[C@H]1[C@@H](O)[C@H]2O	1857783398	LOGHWZAMMXYRJL-DOMFMGKQSA-N	187.195	-1.614	0	50	AAAA	
Cc1[nH]c(=O)[nH]c(=O)c1CCO	335703	NMUGRVBBAFKNPN-UHFFFAOYSA-N	170.168	-1.094	0	50	AAAA	
Cc1cn(CC(=O)O)c(=O)[nH]c1=O	396152	TZDMCKHDYUDRMB-UHFFFAOYSA-N	184.151	-1.070	0	50	AAAA	in-vitro
O=C(O)[C@@H]1NCCNC1=O	15442539	GNDQTDPZWUAOIW-GSVOUGTGSA-N	144.130	-1.841	0	50	AAAA	in-vitro
O=c1cc(O)c1=O	1566076	KGPQKNJSZNXOPV-UHFFFAOYSA-N	98.057	-1.012	0	50	AAAA	biogenic,in-vitro
COC(CO)(CO)OC	15115333	HYRZFKCRTXTLLZ-UHFFFAOYSA-N	136.147	-1.040	0	50	AAAA	in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)O	182957	GFWWREGOTNQVGC-UHFFFAOYSA-N	184.151	-1.001	0	50	AAAA	biogenic
O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]12	44831797	ZHMWOVGZCINIHW-GAYJSANJSA-N	162.141	-2.789	0	50	AAAA	in-vitro
NC(=O)CN1CCCNCC1	20285738	TUDVAMWISALGGV-UHFFFAOYSA-N	157.217	-1.233	0	50	AAAA	in-vitro
NCC(CN)C(=O)O	114812654	IPHWMPQMASHHHM-UHFFFAOYSA-N	118.136	-1.395	0	50	AAAA	
NC(=O)c1nc(N)[nH]c2ncnc1-2	888092672	AKGKKAWNXJQPLX-UHFFFAOYSA-N	178.155	-1.014	0	50	AAAA	
O=C(O)CN(CCO)CCO	1683490	FSVCELGFZIQNCK-UHFFFAOYSA-N	163.173	-1.642	0	50	AAAA	endogenous,in-man
O=C(CF)[C@H](O)[C@H](O)[C@@H](O)CO	215933835	RSKQTWRWSVXAHS-HCWXCVPCSA-N	182.147	-2.400	0	50	AAAA	
COC(=O)C1=C[C@@H](O)NN1	1384841107	MTWTZSVIIMWAQH-SCSAIBSYSA-N	144.130	-1.531	0	50	AAAA	
COC(=O)Cc1nc(CN)n[nH]1	1857781232	ZFIGWJFOBRTWGP-UHFFFAOYSA-N	170.172	-1.021	0	50	AAAA	
NC(=O)[C@@H]1CO1	2565937	FMAZQSYXRGRESX-REOHCLBHSA-N	87.078	-1.130	0	50	AAAA	in-vitro
O=c1[nH]cnc2ncnn12	8649134	HCUNYVTVKYSWBY-UHFFFAOYSA-N	137.102	-1.187	0	50	AAAA	in-vitro
NS(=O)(=O)NC1CNC1	149568289	BUJYFUWZBDLKFY-UHFFFAOYSA-N	151.191	-2.249	0	50	AAAA	in-vitro
NC(=O)[C@@H]1C[C@@H](O)C[C@H](C(N)=O)N1	247752368	UDSQEOXEJJEOMY-ZXFHETKHSA-N	187.199	-2.562	0	50	AAAA	
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)CO	8551176	QXKAIJAYHKCRRA-YVZJFKFKSA-N	166.129	-2.854	0	50	AAAA	endogenous,in-man
CN1C(=O)[C@H]2NC(=O)N[C@H]2N(C)C1=O	197472675	NMWRKTXLPKXNNQ-IMJSIDKUSA-N	198.182	-1.482	0	50	AAAA	
N[C@@H]1COC[C@@H]1N	34241159	VPSJSRRUXSUNFA-ZXZARUISSA-N	102.137	-1.329	0	50	AAAA	in-vitro
CNC(=O)c1nn(C)nc1C(=O)NC	670422536	HFEUJTMROWQDGO-UHFFFAOYSA-N	197.198	-1.466	0	50	AAAA	
O=BOB(O)OB(O)OB=O	242649052	RTANKYMJXZNJGQ-UHFFFAOYSA-N	157.257	-3.080	0	50	AAAA	in-man
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O	895384	LKDRXBCSQODPBY-SLPGGIOYSA-N	180.156	-3.220	0	50	AAAA	
O[C@@H]1CNOC1	2573189	BBWJIHMTJCJDKJ-GSVOUGTGSA-N	89.094	-1.118	0	50	AAAA	in-vitro
N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	13544123	WCWOEQFAYSXBRK-FPRJBGLDSA-N	179.172	-3.255	0	50	AAAA	in-vitro,metabolite
O=c1[nH]c2c(c(=O)[nH]1)CNCC2	30678406	WLYDPTCCORGDKT-UHFFFAOYSA-N	167.168	-1.291	0	50	AAAA	in-vitro
O=C1CNCN1	89223941	GVONPBONFIJAHJ-UHFFFAOYSA-N	86.094	-1.337	0	50	AAAA	in-vitro
O=C1CCCN2C(=O)CNC[C@@H]2CN1	2325712071	CIVFLTJGRBIGCD-SSDOTTSWSA-N	197.238	-1.303	0	50	AAAA	
O=C(O)CNCCO	1733659	FOUZISDNESEYLX-UHFFFAOYSA-N	119.120	-1.347	0	50	AAAA	in-vitro
OCCNC1=NCCN1	1822216	JNYANWIWCCDZOZ-UHFFFAOYSA-N	129.163	-1.473	0	50	AAAA	
OC[C@@H](O)CN1CCC[C@@H](O)C1	132722114	HJVBWDYPWRRNCN-SFYZADRCSA-N	175.228	-1.204	0	50	AAAA	in-vitro
COCCOCCOC[C@@H](O)CN	157288529	CFRPESPLEZFBKM-QMMMGPOBSA-N	193.243	-1.014	0	50	AAAA	
OB1OB(OB2OB(O)O2)O1	253497111	OPBBUEXTOHCCBD-UHFFFAOYSA-N	157.257	-2.979	0	50	AAAA	
CNC(=S)NN	5187321	PTVZQOAHCSKAAS-UHFFFAOYSA-N	105.166	-1.046	0	50	AAAA	in-vitro
NC(=O)CN1CCC[C@H](C(N)=O)C1	48582873	NEVAUJQGKISJCI-LURJTMIESA-N	185.227	-1.331	0	50	AAAA	
O=C1NCCCN[C@]12CCNC2	2325712139	UOSVIVNIRHLOFQ-QMMMGPOBSA-N	169.228	-1.172	0	50	AAAA	
N[C@@H]1CNC(=O)C1	16837742	JIMSBKAHGYGPLD-VKHMYHEASA-N	100.121	-1.166	0	50	AAAA	biogenic,in-vitro
Nc1nnc(N)n1N	16891524	JJGGIYYGVKGMQZ-UHFFFAOYSA-N	114.112	-1.844	0	50	AAAA	
NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	31439207	XBBIACPUMILHFE-HSUXUTPPSA-N	179.172	-3.411	0	50	AAAA	in-vitro
Nc1nc(N)c(C=O)c(=O)[nH]1	12362025	UARQZTIUTBJHGG-UHFFFAOYSA-N	154.129	-1.253	0	50	AAAA	in-vitro
O=C(O)CCN1C(=O)COCC1=O	13483726	NLPUMWSXDNXPMU-UHFFFAOYSA-N	187.151	-1.154	0	50	AAAA	
O=S1(=O)CCNC[C@@H]1CO	211497613	UORXINCZKVEBRI-RXMQYKEDSA-N	165.214	-1.635	0	50	AAAA	
NC(=O)[C@@H]1NCCNC1=O	215366281	FSBHZSGLANFUQC-VKHMYHEASA-N	143.146	-2.440	0	50	AAAA	
C[C@H](O)CNCCO	1556607	GBAXGHVGQJHFQL-YFKPBYRVSA-N	119.164	-1.051	0	50	AAAA	in-vitro
O=C([C@@H](O)[C@H](O)CO)[C@H](O)CO	8551361	DWJZKGYQNOQQEZ-WDCZJNDASA-N	180.156	-3.377	0	50	AAAA	
CO[C@@H]1O[C@@H]2[C@@H](OC(=O)[C@@H]2O)[C@@H]1O	25625384	BSFXLEYEQVTKFZ-WPCLBDJUSA-N	190.151	-1.995	0	50	AAAA	
O=c1[nH]cc([S@@](=O)O)c(=O)[nH]1	162610122	PZTBFGHEMSXYHZ-UHFFFAOYSA-N	176.153	-1.356	0	50	AAAA	
O=C(O)CS(=O)(=O)O	4429660	AGGIJOLULBJGTQ-UHFFFAOYSA-N	140.116	-1.041	0	50	AAAA	in-vitro
COC(=O)[C@H]1NCC[C@H]1O	39058889	YIKYEFZGORKEBX-UHNVWZDZSA-N	145.158	-1.118	0	50	AAAA	in-vitro
C[C@@H]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	197242826	UTJYMNZLKFABJE-IBISWUOJSA-N	162.185	-1.530	0	50	AAAA	
OCCNCCCNCCO	1695037	XDSBMMZQOKZFQI-UHFFFAOYSA-N	162.233	-1.460	0	50	AAAA	
CCC1(CO)C(=O)NC(=O)NC1=O	238232327	UMDNUJFZDRNEKM-UHFFFAOYSA-N	186.167	-1.259	0	50	AAAA	
COC1(CN)CNC1	95743518	AVFGAWZBMDYLQL-UHFFFAOYSA-N	116.164	-1.067	0	50	AAAA	
O=C(O)[C@]1(O)C[C@H](O)C1	1083812835	DRHHIKAKVKYIQN-IWLYVCSRSA-N	132.115	-1.043	0	50	AAAA	
O=C(O)Cc1cc(=O)[nH]c(=O)[nH]1	403617	NQAUNZZEYKWTHM-UHFFFAOYSA-N	170.124	-1.310	0	50	AAAA	in-vivo
N[C@@H](C[C@@H](O)C(=O)O)C(=O)O	895967	HBDWQSHEVMSFGY-STHAYSLISA-N	163.129	-1.766	0	50	AAAA	endogenous,in-man
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	1531008	RGHNJXZEOKUKBD-SQOUGZDYSA-N	196.155	-3.493	0	50	AAAA	endogenous,fda
N[C@@H]1CC[C@@H](O)[C@H]1O	34071171	JBSOEJULKZXSPK-WDCZJNDASA-N	117.148	-1.171	0	50	AAAA	
OC[C@]1(O)CCNC1	95078374	IEVFAEYHOYSFTH-YFKPBYRVSA-N	117.148	-1.297	0	50	AAAA	
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3861272	HOVAGTYPODGVJG-ZFYZTMLRSA-N	194.183	-2.567	0	50	AAAA	in-vitro
O=C1C=C[C@](O)([C@@]2(O)C=CC(=O)O2)O1	71774181	AWYJUFKIGVRDKQ-HTQZYQBOSA-N	198.130	-1.410	0	50	AAAA	
C[C@H](O)[C@@H](O)CO	2037828	YAXKTBLXMTYWDQ-IMJSIDKUSA-N	106.121	-1.280	0	50	AAAA	endogenous,in-man
O=C(CO)[C@H](O)[C@H](O)CO	902225	ZAQJHHRNXZUBTE-NQXXGFSBSA-N	150.130	-2.738	0	50	AAAA	endogenous,in-man
CC(=O)NCC(=O)CNC(C)=O	2165374	PMDVOPRJMNOLSA-UHFFFAOYSA-N	172.184	-1.172	0	50	AAAA	
OC[C@@H]1CNCC[C@H]1O	26898721	FQOGWNRPPJMSEC-NTSWFWBYSA-N	131.175	-1.051	0	50	AAAA	in-vitro
COC(=O)[C@@H]1NCC[C@H]1O	83267959	YIKYEFZGORKEBX-RFZPGFLSSA-N	145.158	-1.118	0	50	AAAA	
[BH3-]N(C)C	255187693	GEERNEKFBDCHJJ-UHFFFAOYSA-N	57.913	-1.172	0	50	AAAA	
O=C1NCCCN[C@@]12CCNC2	2325712138	UOSVIVNIRHLOFQ-MRVPVSSYSA-N	169.228	-1.172	0	50	AAAA	
C[C@H](N)C(=O)N[C@H](CO)C(=O)O	1575551	IPWKGIFRRBGCJO-IUYQGCFVSA-N	176.172	-2.105	0	50	AAAA	endogenous,in-man
N[C@H](CCS(=O)(=O)O)C(=O)O	2545126	VBOQYPQEPHKASR-GSVOUGTGSA-N	183.185	-1.324	0	50	AAAA	in-vitro
O=C(O)CN1CCCNS1(=O)=O	214763687	KCIDTUHJDPZBTQ-UHFFFAOYSA-N	194.212	-1.389	0	50	AAAA	
CN1CCNC(=O)[C@@H]1CC(=O)O	1926703	FQKYGXLDOAFGCC-YFKPBYRVSA-N	172.184	-1.109	0	50	AAAA	in-vitro
NCC[C@H](O)C(=O)O	2019611	IVUOMFWNDGNLBJ-VKHMYHEASA-N	119.120	-1.219	0	50	AAAA	in-vitro
NNCCCO	39331241	WMRXHQRDCIXTCD-UHFFFAOYSA-N	90.126	-1.168	0	50	AAAA	in-vitro
NC(=O)c1noc(CO)n1	40457274	QKFBZCPFXZFMIP-UHFFFAOYSA-N	143.102	-1.339	0	50	AAAA	in-vitro
O=C1CN[C@@H](C(=O)O)CN1	76576471	CJFBRFWMGHQBFJ-GSVOUGTGSA-N	144.130	-1.841	0	50	AAAA	in-vitro
O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OC[C@H]1O2	3881595	TWNIBLMWSKIRAT-VFUOTHLCSA-N	162.141	-2.176	0	50	AAAA	endogenous,in-man
N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	4096149	MSWZFWKMSRAUBD-RXRWUWDJSA-N	179.172	-3.255	0	50	AAAA	in-vitro,metabolite
O=C(O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4097162	AEMOLEFTQBMNLQ-VCSGLWQLSA-N	194.139	-3.129	0	50	AAAA	in-vivo
NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O	5830452	SQTHUUHOUPJYLK-BSQWINAVSA-N	178.188	-3.289	0	50	AAAA	in-vitro
CS(=O)(=O)N1CC2(CNC2)C1	96509193	BEMZHSZVNONKAW-UHFFFAOYSA-N	176.241	-1.149	0	50	AAAA	in-vitro
O=C1CO[C@H]2CCNC[C@H]2N1	216653949	CPDAYCDBCSPKNF-RITPCOANSA-N	156.185	-1.137	0	50	AAAA	
COC(=O)[C@H](N)c1cn(C)nn1	259805744	KJUUMWLYWOHBDM-RXMQYKEDSA-N	170.172	-1.012	0	50	AAAA	
NCC12CC(C(N)=O)(CO1)C2	1772771067	RQPJGQXZCFTTHH-UHFFFAOYSA-N	156.185	-1.020	0	50	AAAA	
C[C@H](OP(=O)(O)O)[C@@H](N)C(=O)O	1574932	USRGIUJOYOXOQJ-STHAYSLISA-N	199.099	-1.104	0	50	AAAA	in-vivo
O=C1CNC(=O)N1CN1CCOCC1	31771656	VZLFLXJDGTVCJC-UHFFFAOYSA-N	199.210	-1.172	0	50	AAAA	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3872640	SKCKOFZKJLZSFA-BGPJRJDNSA-N	166.173	-2.558	0	50	AAAA	endogenous,in-man
C[n+]1cc(=N)o[nH]1	6184086	SHLGGOHEOOUZSM-UHFFFAOYSA-N	100.101	-1.088	0	50	AAAA	
CN(C)C[C@@H](O)S(=O)(=O)O	95093158	HQYARNPZNSPDEV-BYPYZUCNSA-N	169.202	-1.246	0	50	AAAA	
N=C(N)NCCC(=O)O	901626	KMXXSJLYVJEBHI-UHFFFAOYSA-N	131.135	-1.056	0	50	AAAA	endogenous,in-man
C[C@@H](N)C(=O)NCC(=O)O	1575492	CXISPYVYMQWFLE-GSVOUGTGSA-N	146.146	-1.466	0	50	AAAA	endogenous,in-man
O=C(O)C[C@]1(C(=O)O)O[C@H]1C(=O)O	4028702	NEDLLNIZNWRDMG-DZSWIPIPSA-N	190.107	-1.232	0	50	AAAA	biogenic
NC(=O)[C@@H]1CCCNC1=O	5382665	INRMRRAPWZVXTQ-BYPYZUCNSA-N	142.158	-1.002	0	50	AAAA	
C[C@@H]1[C@@H](C(=O)O)[C@@H](O)C(=O)N1C	669371565	HCYHZGDPSAJBAK-UOWFLXDJSA-N	173.168	-1.091	0	50	AAAA	
COC(=O)[C@@]1(O)CNCC[C@@H]1O	2325901403	DJEVIOFJUYGRSY-CAHLUQPWSA-N	175.184	-1.755	0	50	AAAA	
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1850262	HOVAGTYPODGVJG-ZYNSJIGGSA-N	194.183	-2.567	0	50	AAAA	endogenous,in-man
O=C(O)Cn1ncnn1	31319659	ZYHXBGMQUWRUBE-UHFFFAOYSA-N	128.091	-1.242	0	50	AAAA	in-vitro
O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	100024490	CDAISMWEOUEBRE-SHFUYGGZSA-N	180.156	-3.835	0	50	AAAA	endogenous,in-man
O=S1(=O)NC[C@@H]2CNCCN21	584625529	QKRGRMSPFMZGHE-YFKPBYRVSA-N	177.229	-1.892	0	50	AAAA	
C[C@@H](O)[C@H](O)CO	2037827	YAXKTBLXMTYWDQ-QWWZWVQMSA-N	106.121	-1.280	0	50	AAAA	endogenous,in-man
NC(=O)[C@@H]1[C@H](N)[C@H]2C=C[C@H]1O2	242677142	TTWXSENPKHNTJG-ARQDHWQXSA-N	154.169	-1.248	0	50	AAAA	
NN1CCNCC1	19168368	IYPZRUYMFDWKSS-UHFFFAOYSA-N	101.153	-1.235	0	50	AAAA	in-vitro
N[C@@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1O	22061687	BQCCAEOLPYCBAE-SXUWKVJYSA-N	179.172	-3.255	0	50	AAAA	
OC[C@H]1CNC[C@H]1O	39073987	BSQXZHMREYHKOM-RFZPGFLSSA-N	117.148	-1.441	0	50	AAAA	in-vitro
[BH3-]N1CCOCC1	170162586	XWJHQNDZNVOEAC-UHFFFAOYSA-N	99.950	-1.401	0	50	AAAA	
NCc1nnc2c(=O)[nH]ccn12	409422482	GSYKSYODOFFZTC-UHFFFAOYSA-N	165.156	-1.124	0	50	AAAA	
NOCC(=O)N1CCOCC1	2573170	FYWQKEYLUJEPRG-UHFFFAOYSA-N	160.173	-1.265	0	50	AAAA	in-vitro
CC(=O)[C@@H](O)[C@H](O)CO	3869506	IGUZJYCAXLYZEE-RFZPGFLSSA-N	134.131	-1.711	0	50	AAAA	in-vitro
O=C1NCCN[C@@]12CCCNC2	211930685	PJVSYFIAXBNCCB-MRVPVSSYSA-N	169.228	-1.172	0	50	AAAA	
O=C(O)[C@@H]1C[C@H]2O[C@H]1[C@@H](O)[C@@H]2O	306392342	ZZTJOHOETCDWML-DGPNFKTASA-N	174.152	-1.420	0	50	AAAA	
O=C(O)C(O)(O)C(=O)O	1764577	VUCKYGJSXHHQOJ-UHFFFAOYSA-N	136.059	-2.164	0	50	AAAA	endogenous
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	3606262	WQZGKKKJIJFFOK-RXRWUWDJSA-N	180.156	-3.221	0	50	AAAA	in-vitro
NC(=O)[C@H]1CNCCN1	19371697	BRYCUMKDWMEGMK-SCSAIBSYSA-N	129.163	-1.967	0	50	AAAA	in-vitro
Cn1c(N)c(NC=O)c(=O)n(C)c1=O	399531	ZNDGAXCBZGSJGU-UHFFFAOYSA-N	198.182	-1.766	0	50	AAAA	in-vitro
COCCN1C[C@H](C(N)=O)CC1=O	12404735	ICBIPBJDSPOLPR-ZCFIWIBFSA-N	186.211	-1.033	0	50	AAAA	in-vitro
NC(=O)C[C@@H](N)C(=O)O	1529313	DCXYFEDJOCDNAF-UWTATZPHSA-N	132.119	-1.726	0	50	AAAA	endogenous,in-man
O=C(O)C[C@@H](C(=O)O)S(=O)(=O)O	1850486	ULUAUXLGCMPNKK-REOHCLBHSA-N	198.152	-1.198	0	50	AAAA	endogenous,in-man
N[C@@H]1CC[C@H](O)[C@H]1O	34071170	JBSOEJULKZXSPK-WISUUJSJSA-N	117.148	-1.171	0	50	AAAA	
C[C@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	901596	VASLEPDZAKCNJX-NRXMZTRTSA-N	162.141	-1.986	0	50	AAAA	
O=C(CC(=O)NCCO)NCCO	1681182	SDCNWGGKMFFYDP-UHFFFAOYSA-N	190.199	-2.407	0	50	AAAA	
O=c1[nH]c(=O)c2nc(O)[nH]c(=O)c2[nH]1	16971157	ZEKJTVBUDUYZOU-UHFFFAOYSA-N	196.122	-1.995	0	50	AAAA	in-vitro
CNC(=O)C(F)(F)C1(O)CNC1	1535647386	NGJPMNMJMJFMHX-UHFFFAOYSA-N	180.154	-1.298	0	50	AAAA	
NC(=O)C1(O)CNC1	140060494	LZWGHYSWPAKPQY-UHFFFAOYSA-N	116.120	-2.194	0	50	AAAA	
O=C(O)CN1CNC(=S)NC1	2569230	AVMZRGSRFTWNMK-UHFFFAOYSA-N	175.213	-1.234	0	50	AAAA	
CN1CNC(=O)[C@@]12CCNC2	95743425	HDINFOQDNNBDOX-ZETCQYMHSA-N	155.201	-1.262	0	50	AAAA	
CO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	4556928	OHWCAVRRXKJCRB-PFCGLBSHSA-N	178.184	-1.540	0	50	AAAA	biogenic,in-vitro
NCCN1CCNCC1	19230120	IMUDHTPIFIBORV-UHFFFAOYSA-N	129.207	-1.150	0	50	AAAA	
O=C(CO)COP(=O)(O)O	24492326	GNGACRATGGDKBX-UHFFFAOYSA-N	170.057	-1.343	0	50	AAAA	endogenous,investigational
O=S1(=O)NCCN1	38915835	ADBZIZGMAVRJPN-UHFFFAOYSA-N	122.149	-1.576	0	50	AAAA	in-vitro
CCCNC(=O)C[C@H]1NCCNC1=O	66152723	CJZNSORBDPCTQT-SSDOTTSWSA-N	199.254	-1.009	0	50	AAAA	
c1nnnn1CN1CCOCC1	32599772	FNLNNOYSACWSGI-UHFFFAOYSA-N	169.188	-1.037	0	50	AAAA	
OCc1nc([C@H]2COCCN2)n[nH]1	1875359821	QRNONHMOXPQFAG-RXMQYKEDSA-N	184.199	-1.042	0	50	AAAA	
C[C@@H](O)[C@H](N)C(N)=O	2046871	PZUOEYPTQJILHP-GBXIJSLDSA-N	118.136	-1.820	0	50	AAAA	in-vitro
C1CNCCNCCNCCN1	5850273	QBPPRVHXOZRESW-UHFFFAOYSA-N	172.276	-1.642	0	50	AAAA	biogenic,in-vitro
CO[C@H]1O[C@@H](OC)[C@H](O)[C@@H]1O	34085306	WNGXQPRWPICLEF-FBXFSONDSA-N	164.157	-1.317	0	50	AAAA	
NC1CCN([C@@H]2CC(=O)NC2=O)CC1	45626680	QAWCPEBARSTQOY-SSDOTTSWSA-N	197.238	-1.175	0	50	AAAA	
O=C(O)CN1C(=O)CNC1=S	71773083	DNSFRCSKVRZADF-UHFFFAOYSA-N	174.181	-1.212	0	50	AAAA	
CO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O	140510190	TTXGMVXSNBMYNY-DBRKOABJSA-N	178.184	-1.538	0	50	AAAA	
NCCCCn1c(=O)[nH][nH]c1=O	142842835	FLTASISYYFWPSE-UHFFFAOYSA-N	172.188	-1.396	0	50	AAAA	
OC[C@H]1CNC[C@@H]1O	34179223	BSQXZHMREYHKOM-UHNVWZDZSA-N	117.148	-1.441	0	50	AAAA	in-vitro
O[C@@H]1C[C@@H](O)[C@@H](O)CO1	164941	ZVQAVWAHRUNNPG-WISUUJSJSA-N	134.131	-1.553	0	50	AAAA	in-vitro
O=C1O[C@@H](CO)[C@H](O)[C@@H]1O	4353143	CUOKHACJLGPRHD-HZLVTQRSSA-N	148.114	-2.374	0	50	AAAA	in-vitro
O=C1CNC[C@H](C(=O)O)N1	38540696	YFTIUIRRLXUUIK-GSVOUGTGSA-N	144.130	-1.841	0	50	AAAA	
NC(=O)c1cc(C(N)=O)[nH]n1	95830521	ZVXTUAKXYXKULZ-UHFFFAOYSA-N	154.129	-1.393	0	50	AAAA	
NC1=N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O1	3590967	IVFVSTOFYHUJRU-SQOUGZDYSA-N	174.156	-2.222	0	50	AAAA	in-vitro
O=S1(=O)C[C@@H]2NCCN[C@H]2C1	32496998	XBPSKZNDAZYXNY-WDSKDSINSA-N	176.241	-1.655	0	50	AAAA	in-vitro
NC(=O)[C@H](N)CCC[C@H](N)C(=O)O	34277791	FNJZWXAALSPDGJ-UHNVWZDZSA-N	189.215	-1.619	0	50	AAAA	
O=C(O)[C@@H]1C[C@H](O)CN1	901736	PMMYEEVYMWASQN-IMJSIDKUSA-N	131.131	-1.206	0	50	AAAA	endogenous,fda
O=C1COCC(=O)N1	1622465	MXAJVDHGJCYEKL-UHFFFAOYSA-N	115.088	-1.341	0	50	AAAA	
NC(=O)CN(CC(=O)O)CC(=O)O	2545127	QZTKDVCDBIDYMD-UHFFFAOYSA-N	190.155	-2.057	0	50	AAAA	in-vivo
Nc1nc2nc(N)[nH]c2c(=O)[nH]1	13514984	WYDKPTZGVLTYPG-UHFFFAOYSA-N	166.144	-1.189	0	50	AAAA	in-vivo
O=c1c(O)c(O)c1=O	1714721	PWEBUXCTKOWPCW-UHFFFAOYSA-N	114.056	-1.306	0	50	AAAA	in-vitro
NC[C@@H](N)C(=O)O	19363627	PECYZEOJVXMISF-UWTATZPHSA-N	104.109	-1.643	0	50	AAAA	endogenous,in-vitro
O=C(O)CNCO	22007723	WBTIFBJEYFLFFW-UHFFFAOYSA-N	105.093	-1.390	0	50	AAAA	
NCCn1c(=O)[nH][nH]c1=O	230386784	ZERFZKZLRZTCPN-UHFFFAOYSA-N	144.134	-2.177	0	50	AAAA	
Cn1c(=O)cc(N)[nH]c1=O	330400	JGAVPFNFAUWIJY-UHFFFAOYSA-N	141.130	-1.344	0	50	AAAA	in-vitro
N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	3830887	MSWZFWKMSRAUBD-FPRJBGLDSA-N	179.172	-3.255	0	50	AAAA	biogenic,in-vitro
OC[C@@H](O)CN1CCC[C@H](O)C1	132721936	HJVBWDYPWRRNCN-YUMQZZPRSA-N	175.228	-1.204	0	50	AAAA	in-vitro
CN1C(=O)[C@@H]2NC(=O)N[C@H]2N(C)C1=O	197472697	NMWRKTXLPKXNNQ-DMTCNVIQSA-N	198.182	-1.482	0	50	AAAA	
O=C1C[C@H](O)[C@@H](CO)O1	4095906	YIXDEYPPAGPYDP-IUYQGCFVSA-N	132.115	-1.345	0	50	AAAA	endogenous,in-man
N[C@@H](COS(=O)(=O)O)C(=O)O	4095907	LFZGUGJDVUUGLK-REOHCLBHSA-N	185.157	-1.782	0	50	AAAA	in-vivo
NC(=O)C1(N)CC1	39118034	JFGXRDGYMLGBBB-UHFFFAOYSA-N	100.121	-1.037	0	50	AAAA	biogenic,in-vitro
OCC[C@@H]1CN2C[C@H](O)C[C@H]2CN1	72233268	HQJWSFQOOSYRRG-HRDYMLBCSA-N	186.255	-1.224	0	50	AAAA	
COC(=O)C(NCCN)C(=O)OC	1857787462	TUMVNIMIGUQGMG-UHFFFAOYSA-N	190.199	-1.751	0	50	AAAA	
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	2042980	SHZGCJCMOBCMKK-DVKNGEFBSA-N	164.157	-2.194	0	50	AAAA	in-vivo
O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O	4028701	NEDLLNIZNWRDMG-BBIVZNJYSA-N	190.107	-1.232	0	50	AAAA	biogenic
OC[C@@H]1CNCCO1	4202629	VLAZLCVSFAYIIL-YFKPBYRVSA-N	117.148	-1.033	0	50	AAAA	in-vitro
Nc1nc(=O)[nH]c(=O)[nH]1	13529033	YSKUZVBSHIWEFK-UHFFFAOYSA-N	128.091	-1.960	0	50	AAAA	in-vitro
NCCOCCS(N)(=O)=O	225776346	KXVZDKHSEGXHHN-UHFFFAOYSA-N	168.218	-1.750	0	50	AAAA	in-vitro
C[C@H](N)C(=O)N[C@@H](CO)C(=O)O	1575549	IPWKGIFRRBGCJO-IMJSIDKUSA-N	176.172	-2.105	0	50	AAAA	endogenous,in-man
NC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	16953620	SDOFMBGMRVAJNF-BXKVDMCESA-N	181.188	-3.619	0	50	AAAA	
NC(=O)[C@H]1CNC(=O)CN1	215366392	UPXCJDZAEWKLOB-GSVOUGTGSA-N	143.146	-2.440	0	50	AAAA	
N[C@@H]1C[C@@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O	247754136	VDLOJRUTNRJDJO-XUUWZHRGSA-N	193.199	-3.477	0	50	AAAA	
COC(=O)[C@H]1C[C@H](O)[C@@H](O)[C@H](O)C1	254044061	BHBGXBOEMPWGLO-PWINZHQLSA-N	190.195	-1.348	0	50	AAAA	
C1CN(C2CNC2)CCN1	23891108	YOFQVUAASHWECH-UHFFFAOYSA-N	141.218	-1.137	0	50	AAAA	
O=S1(=O)COCCN1	67425249	CFRCZLVPCCLZFG-UHFFFAOYSA-N	137.160	-1.107	0	50	AAAA	
COC(=O)CNNCC(=O)OC	74934375	RLSHSIABUSXGJP-UHFFFAOYSA-N	176.172	-1.573	0	50	AAAA	
COC[C@H](N)CO	26896689	KRWNDTAVKGMNDQ-SCSAIBSYSA-N	105.137	-1.048	0	50	AAAA	in-vitro
N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31539437	WCWOEQFAYSXBRK-VFUOTHLCSA-N	179.172	-3.255	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	895050	HMFHBZSHGGEWLO-FCAWWPLPSA-N	150.130	-2.582	0	50	AAAA	in-vitro
NC(CO)CO	1609469	KJJPLEZQSCZCKE-UHFFFAOYSA-N	91.110	-1.702	0	50	AAAA	biogenic,in-vitro
CO[C@H]1CNC[C@@H]1O	21953350	NLVZYRDCKUFONR-WHFBIAKZSA-N	117.148	-1.035	0	50	AAAA	in-vitro
NC1([C@@H](O)CO)CC1	1857779969	NFCSZSHTMAFMPT-BYPYZUCNSA-N	117.148	-1.169	0	50	AAAA	
O=C(O)CNC(CO)(CO)CO	1587260	SEQKRHFRPICQDD-UHFFFAOYSA-N	179.172	-2.624	0	50	AAAA	biogenic,in-vitro
CNCC(O)(C(=O)O)C(=O)O	1626889	DNUCTNFNQRJOIX-UHFFFAOYSA-N	163.129	-1.894	0	50	AAAA	
OC1CNCCCNC1	90715812	MUYXNXKXYREFLV-UHFFFAOYSA-N	130.191	-1.070	0	50	AAAA	in-vitro
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	2046963	SKCKOFZKJLZSFA-BXKVDMCESA-N	166.173	-2.558	0	50	AAAA	endogenous,in-man
NNc1n[nH]c(=O)[nH]c1=O	18189881	JYSNQRABKJPPIY-UHFFFAOYSA-N	143.106	-2.256	0	50	AAAA	
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	253837650	CDAISMWEOUEBRE-GNIYUCBRSA-N	180.156	-3.835	0	50	AAAA	in-vitro
O=C(O)Cn1ccc(=O)[nH]c1=O	518398	ZFNQFXDDQAEAFI-UHFFFAOYSA-N	170.124	-1.379	0	50	AAAA	biogenic,in-vitro
C[C@@H](O)[C@H](NC(=O)CN)C(=O)O	1605652	OLIFSFOFKGKIRH-WUJLRWPWSA-N	176.172	-2.105	0	50	AAAA	endogenous,in-man
CC(=O)c1c(O)n(C)c(=O)n(C)c1=O	3197261	GZWWOJSIDGYFGK-UHFFFAOYSA-N	198.178	-1.008	0	50	AAAA	biogenic
NC(=O)NCO	4658599	VGGLHLAESQEWCR-UHFFFAOYSA-N	90.082	-1.396	0	50	AAAA	in-vitro
CN(C)S(=O)(=O)CCO	21300799	XQDLBIGTOVHVLP-UHFFFAOYSA-N	153.203	-1.130	0	50	AAAA	
OB(O)O	245189278	KGBXLFKZBHKPEV-UHFFFAOYSA-N	61.833	-2.052	0	50	AAAA	endogenous,fda
N[C@H](CC(=O)O)C(=O)O	895218	CKLJMWTZIZZHCS-UWTATZPHSA-N	133.103	-1.127	0	50	AAAA	endogenous,in-man
O=C1NCCN[C@@H]1CCO	19090526	BPSUTPWFOVDISE-RXMQYKEDSA-N	144.174	-1.543	0	50	AAAA	in-vitro
NC(=O)N1CCNCC1	1556606	IVXQBCUBSIPQGU-UHFFFAOYSA-N	129.163	-1.030	0	50	AAAA	in-vitro
CN(C)S(N)(=O)=O	5719572	QMHAHUAQAJVBIW-UHFFFAOYSA-N	124.165	-1.249	0	50	AAAA	in-vitro
COC(=O)c1nnc(C(=O)OC)nn1	1711580	QODPSGGFQFBWME-UHFFFAOYSA-N	198.138	-1.160	0	50	AAAA	in-vitro
OC[C@@H]1CNC[C@H]1CO	59270553	ZRERAZQFEFFXSJ-WDSKDSINSA-N	131.175	-1.193	0	50	AAAA	
C[C@H]1COC[C@@H](C(N)=O)N1	215393993	DRLVZCHGWVVPME-WHFBIAKZSA-N	144.174	-1.151	0	50	AAAA	
NCCNC(N)=O	5828709	ZULYWHOJRVBUJU-UHFFFAOYSA-N	103.125	-1.387	0	50	AAAA	
NCCCN1CCNC(=O)C1	19093114	RRUDNGHRYYEPSK-UHFFFAOYSA-N	157.217	-1.233	0	50	AAAA	in-vitro
C[C@@H](O)[C@H](O)C(=O)O	1695855	LOUGYXZSURQALL-GBXIJSLDSA-N	120.104	-1.187	0	50	AAAA	endogenous,in-man
OC1CN(C2CNC2)C1	72267087	JAPZEBGUFUANNT-UHFFFAOYSA-N	128.175	-1.365	0	50	AAAA	in-vitro
CN1CC(=O)NCC1=O	1586823	GYNOMCDGHQHGHJ-UHFFFAOYSA-N	128.131	-1.425	0	50	AAAA	in-vitro
CC(=O)Cn1nnnc1N	19091152	QVEHLATVHQUESH-UHFFFAOYSA-N	141.134	-1.156	0	50	AAAA	in-vitro
CN1C(=O)CNCC1=O	49804406	LAEXPJQUWCGDGC-UHFFFAOYSA-N	128.131	-1.425	0	50	AAAA	
OC[C@H]1O[C@H](O)[C@H](O)C[C@@H]1O	5600635	RJDIFQMDPPUATQ-KCDKBNATSA-N	164.157	-2.192	0	50	AAAA	in-vitro
NC(=O)NCC(=O)O	1464311	KZVRXPPUJQRGFN-UHFFFAOYSA-N	118.092	-1.261	0	50	AAAA	endogenous,in-vitro
NC(=O)[C@H](N)CC(=O)O	1607276	PMLJIHNCYNOQEQ-UWTATZPHSA-N	132.119	-1.726	0	50	AAAA	in-vitro
COn1cc[n+](OC)c1	43215012	UVIXOUUFYNRRQL-UHFFFAOYSA-N	129.139	-1.108	0	50	AAAA	
NCCN[C@H]1CS(=O)(=O)C[C@H]1O	19203478	TVJAKFQXZATUHV-NTSWFWBYSA-N	194.256	-2.307	0	50	AAAA	
C[C@@H]1C(=O)NCCS1(=O)=O	405397	VACDVXUUVYLFGS-SCSAIBSYSA-N	163.198	-1.081	0	50	AAAA	
C[C@@H](NC(=O)CN)C(=O)O	1605215	VPZXBVLAVMBEQI-GSVOUGTGSA-N	146.146	-1.466	0	50	AAAA	endogenous,in-vitro
CN(CCO)CC(=O)O	11862698	XNYWPPQQCQRHHM-UHFFFAOYSA-N	133.147	-1.005	0	50	AAAA	in-vitro
O=C1N[C@H]2[C@@H]3C[C@@H]([C@H]2O)[C@@H](C(=O)O)[C@@H]13	601012616	STZRDHCUUQJGPJ-XQCVOTFFSA-N	197.190	-1.188	0	50	AAAA	
C[C@H](NC(=O)CN)C(N)=O	2556603	NPNYFZGREWPGNI-VKHMYHEASA-N	145.162	-2.065	0	50	AAAA	in-vitro
O=C(O)[C@@H]1CCS(=O)(=O)N1	5600171	CKMPIUWDWKULKJ-VKHMYHEASA-N	165.170	-1.237	0	50	AAAA	in-vitro
OC[C@@]12OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H]2O	247802064	GKUQBELMWYQKKJ-PFCGLBSHSA-N	192.167	-2.813	0	50	AAAA	
CN(CC(=O)O)C(=O)CN	1742265	VYAMLSCELQQRAE-UHFFFAOYSA-N	146.146	-1.512	0	50	AAAA	in-vitro
N[C@@H](CO)CCO	34273815	PYBVXNWDSBYQSA-SCSAIBSYSA-N	105.137	-1.312	0	50	AAAA	in-vitro
COC(=O)[C@@H]1NCCNC1=O	39115013	COCNAGDUHUJERU-SCSAIBSYSA-N	158.157	-1.753	0	50	AAAA	in-vitro
N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1	54956944	SBUFSQQFFUNNMJ-WHFBIAKZSA-N	169.184	-1.956	0	50	AAAA	in-vitro
OC[C@@H](O)c1cn[nH]n1	199623122	MFDXLXJDMVBOHG-SCSAIBSYSA-N	129.119	-1.170	0	50	AAAA	
O=c1nc(N2CCNCC2)[nH]c(=O)[nH]1	205220209	RJORERBFPGLTAB-UHFFFAOYSA-N	197.198	-2.132	0	50	AAAA	
CNC(=N)NCCC[C@H](N)C(=O)O	1529776	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	188.231	-1.078	0	50	AAAA	endogenous,world
CN1C(=O)C[C@H](N)C1=O	31992613	MAAOXKYXACWXIW-VKHMYHEASA-N	128.131	-1.298	0	50	AAAA	in-vitro
O=C(O)[C@@H]1CCS(=O)(=O)CN1	1554770378	HVHWJEAZLNXDAE-BYPYZUCNSA-N	179.197	-1.195	0	50	AAAA	
O=CNCCOCCO	1575581	XSFKXJUCOOIVRH-UHFFFAOYSA-N	133.147	-1.259	0	50	AAAA	
COC(=O)[C@H](N)CO	19230193	ANSUDRATXSJBLY-GSVOUGTGSA-N	119.120	-1.521	0	50	AAAA	biogenic,in-vitro
O=[Sn](O)O	242400340	AUYOHNUMSAGWQZ-UHFFFAOYSA-L	168.724	-1.614	0	50	AAAA	
OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O	5131876	ATMYEINZLWEOQU-DVKNGEFBSA-N	182.147	-2.244	0	50	AAAA	in-vitro
CS(=O)(=O)CCN1CCNCC1	19850747	CTIYSVWSRPUAAZ-UHFFFAOYSA-N	192.284	-1.064	0	50	AAAA	in-vitro
O=C1CCN2C(=O)CNC[C@@H]2CN1	2325712148	XDXYBWLZBGRHIN-ZCFIWIBFSA-N	183.211	-1.693	0	50	AAAA	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	4096161	HOVAGTYPODGVJG-VOQCIKJUSA-N	194.183	-2.567	0	50	AAAA	endogenous,in-vivo
O=Cc1c(O)[nH]c(=O)[nH]c1=O	11804332	IOZLDDRCFVAFDB-UHFFFAOYSA-N	156.097	-1.419	0	50	AAAA	
NN1CCN(CCO)CC1	19166970	XAOHWSFGKCJOGT-UHFFFAOYSA-N	145.206	-1.530	0	50	AAAA	
O=C1C[C@]2(CCC(=O)NC2=O)CN1	601014784	IOKLFOSVZJEIOO-MRVPVSSYSA-N	182.179	-1.071	0	50	AAAA	
O=C(O)[C@H]1C[C@H](C(=O)O)N1	2567715	JMVIGOFRIJJUAW-PWNYCUMCSA-N	145.114	-1.114	0	50	AAAA	in-vitro
CNC[C@@H](O)CO	4283843	WOMTYMDHLQTCHY-SCSAIBSYSA-N	105.137	-1.441	0	50	AAAA	
COC(=O)[C@@H]1CCS(=O)(=O)CN1	1772718209	XSDOJZGLCABOPZ-YFKPBYRVSA-N	193.224	-1.106	0	50	AAAA	
O=C(O)CC(O)(CC(=O)O)C(=O)O	895081	KRKNYBCHXYNGOX-UHFFFAOYSA-N	192.123	-1.249	0	50	AAAA	endogenous,fda
OCCNCO	1612596	NWPCFCBFUXXJIE-UHFFFAOYSA-N	91.110	-1.482	0	50	AAAA	
C[C@@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O	4533814	BUQICHWNXBIBOG-WDCZJNDASA-N	190.199	-1.716	0	50	AAAA	endogenous,in-man
COC(=O)[C@H](O)[C@@H](O)[C@@H](O)CO	14885957	JWILWRLEBBNTFH-VAYJURFESA-N	180.156	-2.766	0	50	AAAA	
O=C(O)Cn1nnc(-n2cccn2)n1	49538525	MMSSKNWGJBZDCO-UHFFFAOYSA-N	194.154	-1.057	0	50	AAAA	
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	100032893	CDAISMWEOUEBRE-LKPKBOIGSA-N	180.156	-3.835	0	50	AAAA	endogenous,in-man
NC(=O)CC(=O)O	901948	CGJMROBVSBIBKP-UHFFFAOYSA-N	103.077	-1.054	0	50	AAAA	in-vivo
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	3954528	SHZGCJCMOBCMKK-QYESYBIKSA-N	164.157	-2.194	0	50	AAAA	biogenic,in-vivo
NCCO/C=C/[C@H](N)C(=O)O	1761280	USGUVNUTPWXWBA-JRIXXDKMSA-N	160.173	-1.113	0	50	AAAA	in-vitro
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	5178945	FBPFZTCFMRRESA-UNTFVMJOSA-N	182.172	-3.585	0	50	AAAA	endogenous,in-man
NCCNS(=O)(=O)NCCN	71765967	SJQKCGWGUWMVCK-UHFFFAOYSA-N	182.249	-2.672	0	50	AAAA	
O=C(O)Cn1cc(F)c(=O)[nH]c1=O	1229666	CPMUSDZOVZYEJJ-UHFFFAOYSA-N	188.114	-1.240	0	50	AAAA	in-vitro
OCCNCCO	5975487	ZBCBWPMODOFKDW-UHFFFAOYSA-N	105.137	-1.439	0	50	AAAA	endogenous,world
NCCO	8214617	HZAXFHJVJLSVMW-UHFFFAOYSA-N	61.084	-1.063	0	50	AAAA	endogenous,in-man
NNC[C@H]1COCCO1	55298530	WPMVMYLFTXKTGI-YFKPBYRVSA-N	132.163	-1.135	0	50	AAAA	in-vitro
COC[C@@H](CS(N)(=O)=O)OC	521399174	INVKHNVEEZJRMM-YFKPBYRVSA-N	183.229	-1.064	0	50	AAAA	
O[C@@H]1[C@H](O)OC[C@@H](O)[C@H]1O	1532588	SRBFZHDQGSBBOR-SQOUGZDYSA-N	150.130	-2.582	0	50	AAAA	biogenic,in-vitro
NC1=NC2=NC(=O)CCN2N1	211891884	VOVSZRNRHGGTJH-UHFFFAOYSA-N	153.145	-1.592	0	50	AAAA	
CC(=O)N[C@H](CO)C(=O)O	158174	JJIHLJJYMXLCOY-SCSAIBSYSA-N	147.130	-1.432	0	50	AAAA	endogenous,in-vitro
NCc1cn(CCO)c(=O)[nH]c1=O	238691337	KNVODEHYLAODKZ-UHFFFAOYSA-N	185.183	-2.012	0	50	AAAA	
OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O	896178	LKDRXBCSQODPBY-OMMKOOBNSA-N	180.156	-3.220	0	50	AAAA	in-vitro
O=S1(=O)C[C@@H](O)[C@H](O)C1	3865987	LDVDYVUZEKIBDP-QWWZWVQMSA-N	152.171	-1.863	0	50	AAAA	in-vitro
NC[C@@H]1CC(=O)NC1=O	100759512	GLEJFOKLZHFGPI-VKHMYHEASA-N	128.131	-1.392	0	50	AAAA	in-vitro
Cn1c(=O)c2n[nH]nc2n(C)c1=O	4430629	YSKBPNLSRKSFFI-UHFFFAOYSA-N	181.155	-1.645	0	50	AAAA	in-vitro
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	5131990	RGHNJXZEOKUKBD-KKQCNMDGSA-N	196.155	-3.493	0	50	AAAA	endogenous,in-man
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O	1530353	HMFHBZSHGGEWLO-SQOUGZDYSA-N	150.130	-2.582	0	50	AAAA	biogenic,in-vitro
NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104866619	JCZPMGDSEAFWDY-TXICZTDVSA-N	195.171	-4.092	0	50	AAAA	
NOCCOCCOCCON	6292532	FDBZGQLBKGNQFT-UHFFFAOYSA-N	180.204	-1.200	0	50	AAAA	
O=C1O[C@H]2C[C@@]1(O)C[C@@H](O)[C@H]2O	100516307	QPJRIFFWEBJVFN-XGVWYHLMSA-N	174.152	-1.842	0	50	AAAA	
NC(C(=O)O)C(=O)O	895421	JINBYESILADKFW-UHFFFAOYSA-N	119.076	-1.517	0	50	AAAA	endogenous,in-man
NC(=O)CCO	2526391	SMGLHFBQMBVRCP-UHFFFAOYSA-N	89.094	-1.146	0	50	AAAA	in-vitro
N[C@H](CCO)C(=O)O	1742215	UKAUYVFTDYCKQA-GSVOUGTGSA-N	119.120	-1.219	0	50	AAAA	biogenic,in-vitro
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3876030	RGHNJXZEOKUKBD-TXICZTDVSA-N	196.155	-3.493	0	50	AAAA	endogenous,in-man
O=C(O)CN[C@@H]1C=CS(=O)(=O)C1	4298575	SKCKHIKDKBWSEK-RXMQYKEDSA-N	191.208	-1.029	0	50	AAAA	in-vitro
O=C([C@H](O)CO)[C@H](O)[C@H](O)CO	8551359	DWJZKGYQNOQQEZ-UOWFLXDJSA-N	180.156	-3.377	0	50	AAAA	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2O1	1775971683	YIVCNZGGUNBMBP-IMJSIDKUSA-N	177.181	-1.108	0	50	AAAA	
O=C(O)CNC(=O)[C@@H]1CCCN1	4899418	RNKSNIBMTUYWSH-YFKPBYRVSA-N	172.184	-1.061	0	50	AAAA	endogenous,in-man
O[C@@H]1[C@@H]2O[C@H]2[C@H](O)[C@H](O)[C@@H]1O	104873579	ZHMWOVGZCINIHW-FUHDGFEASA-N	162.141	-2.789	0	50	AAAA	in-vitro
NCc1nnc2n1C[C@@H](C(=O)O)C2	1775954893	UFLQFKAOWZIMMF-BYPYZUCNSA-N	182.183	-1.006	0	50	AAAA	
N[C@H]1CS(=O)(=O)[C@@H]2CNC[C@@H]21	1800411983	RZCIJKDRYGUSIQ-NGJCXOISSA-N	176.241	-1.670	0	50	AAAA	
O=C(O)C[C@H](C(=O)O)[C@@H](O)C(=O)O	895179	ODBLHEXUDAPZAU-ZAFYKAAXSA-N	192.123	-1.393	0	50	AAAA	endogenous,in-man
O=C(O)[C@H](O)[C@H](O)[C@@H](O)CO	8551174	QXKAIJAYHKCRRA-PZGQECOJSA-N	166.129	-2.854	0	50	AAAA	endogenous,in-man
OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O	5157121	JNYAEWCLZODPBN-JGWLITMVSA-N	164.157	-2.540	0	50	AAAA	in-vitro
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	18006959	FBPFZTCFMRRESA-GUCUJZIJSA-N	182.172	-3.585	0	50	AAAA	endogenous,in-man
NC[C@@H]1COC[C@@H]1O	76570828	MUTHVSUAOIYRHX-UHNVWZDZSA-N	117.148	-1.048	0	50	AAAA	in-vitro
CN[C@H]1CN(C)C[C@H]1O	255986500	LVTBOQOSSIBUCD-NTSWFWBYSA-N	130.191	-1.119	0	50	AAAA	
N=C(N)NCCCCNC(=N)N	1529581	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	172.236	-1.267	0	50	AAAA	biogenic,in-vitro
CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	3795332	AAKDPDFZMNYDLR-XZBKPIIZSA-N	177.200	-2.625	0	50	AAAA	biogenic,in-vitro
COC(=O)[C@@H](O)CO	5997357	COFCNNXZXGCREM-VKHMYHEASA-N	120.104	-1.487	0	50	AAAA	biogenic,in-vitro
CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](CO)[C@H]1O	166514168	MYGAMKAYUWZKAG-TVNFTVLESA-N	192.211	-1.497	0	50	AAAA	
N[C@@H]1CCNC1=O	19737051	YNDAMDVOGKACTP-GSVOUGTGSA-N	100.121	-1.166	0	50	AAAA	in-vitro
Cn1c(=O)cn[nH]c1=O	1689468	XEMKAWDHPYXCKU-UHFFFAOYSA-N	127.103	-1.531	0	50	AAAA	in-vitro
COC(=O)CNC=O	2384738	FTMKOMANDDIUSM-UHFFFAOYSA-N	117.104	-1.095	0	50	AAAA	in-vitro
CN1CCN(C[C@@H](O)CN)CC1	19685136	WOXWEGSDODHEHK-QMMMGPOBSA-N	173.260	-1.447	0	50	AAAA	
C[C@H](O)CNCCN	84400883	CWKVFRNCODQPDB-YFKPBYRVSA-N	118.180	-1.085	0	50	AAAA	
COC(=O)/C=C1/NCCNC1=O	100024921	MHCZDUYCTPVXNE-SNAWJCMRSA-N	170.168	-1.237	0	50	AAAA	
Nc1nc(CO)n[nH]1	5183356	WQWSMVWRGAFPJX-UHFFFAOYSA-N	114.108	-1.121	0	50	AAAA	
NC[C@H](O)C(=O)O	2034711	BMYNFMYTOJXKLE-REOHCLBHSA-N	105.093	-1.609	0	50	AAAA	in-vitro
Cn1nnc(C[C@@H](N)C(=O)O)n1	212464767	KPLDEWICBOIBAF-GSVOUGTGSA-N	171.160	-1.836	0	50	AAAA	
Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O	1861052	HWCXJKLFOSBVLH-UHFFFAOYSA-N	171.112	-1.656	0	50	AAAA	biogenic,in-vitro
NCCN1C(=O)C=CC1=O	2572342	ODVRLSOMTXGTMX-UHFFFAOYSA-N	140.142	-1.130	0	50	AAAA	in-vitro
CNCCS(=O)(=O)NC	49629842	XYZQVHXHCRTPLA-UHFFFAOYSA-N	152.219	-1.245	0	50	AAAA	
O=C1O[C@@H]2C[C@@]1(O)C[C@@H](O)[C@@H]2O	71786848	QPJRIFFWEBJVFN-CXXDYQFHSA-N	174.152	-1.842	0	50	AAAA	
NC(=O)CNC(=O)CCC(=O)O	2561166	BBUFVFQEJADKHT-UHFFFAOYSA-N	174.156	-1.547	0	50	AAAA	in-vitro
Cn1c(=O)[nH]c2c(=O)[nH]c(O)nc21	2584391	XJEJWDFDVPDMAS-UHFFFAOYSA-N	182.139	-1.345	0	50	AAAA	endogenous,world
Nc1nc[nH]c(=O)c1N	9144851	PWRHKLKFADDKHS-UHFFFAOYSA-N	126.119	-1.066	0	50	AAAA	in-vitro
NC(=O)C(=O)O	4658565	SOWBFZRMHSNYGE-UHFFFAOYSA-N	89.050	-1.444	0	50	AAAA	in-vivo
Nc1nc(N)c(N)c(=O)[nH]1	18213438	SYEYEGBZVSWYPK-UHFFFAOYSA-N	141.134	-1.484	0	50	AAAA	in-vitro
NCC(=O)N[C@H](CC(=O)O)C(=O)O	2169919	SCCPDJAQCXWPTF-GSVOUGTGSA-N	190.155	-2.011	0	50	AAAA	endogenous,in-man
O=c1[nH]nc(SCCO)c(=O)[nH]1	19301479	BSMQMHPIFZYPGB-UHFFFAOYSA-N	189.196	-1.457	0	50	AAAA	in-vivo
O=C(O)CN1CCN(CCO)CC1	19735198	VCEKKKPFXABURR-UHFFFAOYSA-N	188.227	-1.319	0	50	AAAA	in-vitro
COC(=O)C[C@H]1NCCNC1=O	36007030	IPEHBEGTVNYMPV-RXMQYKEDSA-N	172.184	-1.363	0	50	AAAA	in-vitro
NCCC(=O)CN	1690288	ODANWMOQWMHGCY-UHFFFAOYSA-N	102.137	-1.137	0	50	AAAA	
OC[C@H]1NCC[C@@H](O)[C@@H]1O	4098580	YZNNBIPIQWYLDM-HSUXUTPPSA-N	147.174	-1.938	0	50	AAAA	endogenous,in-man
O=C(CF)[C@H](O)[C@@H](O)[C@@H](O)CO	215933795	RSKQTWRWSVXAHS-ZLUOBGJFSA-N	182.147	-2.400	0	50	AAAA	
O[C@H]1CONC[C@H]1O	711659674	FEXSXCVIRFBJAN-DMTCNVIQSA-N	119.120	-1.757	0	50	AAAA	
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	4097377	MPCAJMNYNOGXPB-SLPGGIOYSA-N	164.157	-2.540	0	50	AAAA	endogenous,in-man
NCCc1nc(O)cc(=O)[nH]1	19089248	FOVOXSRFVWPYGG-UHFFFAOYSA-N	155.157	-1.023	0	50	AAAA	in-vitro
CN1CCN(C(=O)CO)CC1	20356306	NXJMRIAKANWEQC-UHFFFAOYSA-N	158.201	-1.247	0	50	AAAA	in-vitro
O=[N+]([O-])C1=NNB(O)c2sccc21	169872774	GXNNXFIKEJGNMA-UHFFFAOYSA-N	196.984	-1.023	0	50	AAAA	
NCC1CS(=O)(=O)C1	216302336	KYUHNQVXADNNBQ-UHFFFAOYSA-N	135.188	-1.010	0	50	AAAA	
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	3861213	WQZGKKKJIJFFOK-DVKNGEFBSA-N	180.156	-3.221	0	50	AAAA	endogenous,world
NC(=O)CN1CCNCC1	19230101	VNRJGEMERJZKLQ-UHFFFAOYSA-N	143.190	-1.623	0	50	AAAA	in-vitro
CN(C)C[C@H](O)S(=O)(=O)O	95093159	HQYARNPZNSPDEV-SCSAIBSYSA-N	169.202	-1.246	0	50	AAAA	
COc1n[nH]c(=O)[nH]c1=O	196438352	OFIYORALZRISJU-UHFFFAOYSA-N	143.102	-1.533	0	50	AAAA	
CNC(=O)CNC(C)=O	399466	FJMAXCRRCJSCIE-UHFFFAOYSA-N	130.147	-1.132	0	50	AAAA	in-vitro
NCCN(CCN)N(O)N=O	3870869	HMRRJTFDJAVRMR-UHFFFAOYSA-N	163.181	-1.507	0	50	AAAA	in-vitro
NC1CCN([C@H]2CC(=O)NC2=O)CC1	100454673	QAWCPEBARSTQOY-ZETCQYMHSA-N	197.238	-1.175	0	50	AAAA	
NC(=O)NC(N)=O	3875757	OHJMTUPIZMNBFR-UHFFFAOYSA-N	103.081	-1.267	0	50	AAAA	in-vitro
NC(=O)[C@H]1CO1	5134872	FMAZQSYXRGRESX-UWTATZPHSA-N	87.078	-1.130	0	50	AAAA	in-vitro
O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O	100006134	CIWBSHSKHKDKBQ-VHUNDSFISA-N	176.124	-1.407	0	50	AAAA	biogenic,in-vitro
N[C@H](CC(=O)NCC(=O)O)C(=O)O	1731778	ZTEDWFWBGPKUOD-GSVOUGTGSA-N	190.155	-2.011	0	50	AAAA	endogenous,in-man
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O	100068225	DTFAJAKTSMLKAT-JDCCYXBGSA-N	162.189	-2.873	0	50	AAAA	in-vitro
Cn1c(=O)[nH][nH]c1=O	6072207	XJOOWWMZMXBLAO-UHFFFAOYSA-N	115.092	-1.598	0	50	AAAA	
O=C1O[C@@H]([C@H](O)[C@H](O)CO)C[C@H]1O	101134024	MHORLLSHUAQLET-KVTDHHQDSA-N	192.167	-2.623	0	50	AAAA	
NC(=O)N1C(=O)C=CC1=O	207571	BNPFHEFZJPVCCE-UHFFFAOYSA-N	140.098	-1.010	0	50	AAAA	
CN(C1CNC1)S(C)(=O)=O	85257912	YJTFEHLUGUNZDR-UHFFFAOYSA-N	164.230	-1.150	0	50	AAAA	
ON1CN(O)CN(O)C1	3861679	OQNZZNCBHGKBDH-UHFFFAOYSA-N	135.123	-1.054	0	50	AAAA	in-vitro
NN1CCS(=O)(=O)CC1	38343229	YDKNASMIEZGJEJ-UHFFFAOYSA-N	150.203	-1.410	0	50	AAAA	in-vitro
NCCC(=O)N1CC(N)C1	1775993994	ZBPOKTMBPJRTLY-UHFFFAOYSA-N	143.190	-1.495	0	50	AAAA	
Nn1c(=O)[nH][nH]c1=O	4761831	BWFMTHGMFVQPSE-UHFFFAOYSA-N	116.080	-2.422	0	50	AAAA	in-vitro
CNS(=O)(=O)CCN	12416971	QEJGPUMQWGIHPH-UHFFFAOYSA-N	138.192	-1.506	0	50	AAAA	
OC[C@]12CNCCN1CCOC2	675050578	AZEQAZNLNHAZCD-QMMMGPOBSA-N	172.228	-1.347	0	50	AAAA	
O=C1NCCCN2C(=O)CNC[C@H]12	2325712080	GDTNDYKHUPSQON-ZCFIWIBFSA-N	183.211	-1.693	0	50	AAAA	
Cc1nc(C(N)=O)c(N)n1CCO	54248	RKAHFWIPNHOKFB-UHFFFAOYSA-N	184.199	-1.135	0	50	AAAA	
N[C@@H](CCS(=O)(=O)O)C(=O)O	2567965	VBOQYPQEPHKASR-VKHMYHEASA-N	183.185	-1.324	0	50	AAAA	endogenous,in-man
NC(=O)[C@@H](O)[C@@H](O)C(N)=O	17877794	GRMNJXQBRPJVQV-XIXRPRMCSA-N	148.118	-3.321	0	50	AAAA	
Cc1[nH]c(=O)[nH]c(=O)c1CO	49143	XBAVGYMDOXCWQU-UHFFFAOYSA-N	156.141	-1.136	0	50	AAAA	endogenous,in-man
O=C(O)Cn1ncn2nccc2c1=O	12394697	YBWSKZFXENCATM-UHFFFAOYSA-N	194.150	-1.024	0	50	AAAA	in-vitro
CC(=O)n1ncc(=O)[nH]c1=O	145404031	CNQYRCPVUXDEQX-UHFFFAOYSA-N	155.113	-1.408	0	50	AAAA	
CNCC(=O)N[C@@H](C)C(=O)O	2169803	GDVFPUCAXGAXQW-BYPYZUCNSA-N	160.173	-1.205	0	50	AAAA	in-vitro
C[C@@](N)(COP(=O)(O)O)C(=O)O	3995718	GSFCOAGADOGIGE-SCSAIBSYSA-N	199.099	-1.102	0	50	AAAA	in-vitro
OC[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	4403351	MPCAJMNYNOGXPB-OMMKOOBNSA-N	164.157	-2.540	0	50	AAAA	
NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	104866622	JCZPMGDSEAFWDY-NRXMZTRTSA-N	195.171	-4.092	0	50	AAAA	
OC[C@H](O)CN1CCCNCC1	116321676	VTKCJTJAHZUSEU-MRVPVSSYSA-N	174.244	-1.365	0	50	AAAA	
NC(=O)N1C[C@@H](CO)C[C@H](CO)C1	1875335541	STDIHDGNECFDKH-BQBZGAKWSA-N	188.227	-1.012	0	50	AAAA	
O=C(O)C(=O)C[C@@H](O)[C@H](O)CO	1532569	WPAMZTWLKIDIOP-NQXXGFSBSA-N	178.140	-2.256	0	50	AAAA	endogenous,in-man
O[C@H]1CO[C@H](O)[C@H](O)[C@@H]1O	1532669	SRBFZHDQGSBBOR-RSJOWCBRSA-N	150.130	-2.582	0	50	AAAA	in-vitro
O[C@@H]1CO[C@H](O)CO1	4521540	ATFVTAOSZBVGHC-IMJSIDKUSA-N	120.104	-1.330	0	50	AAAA	endogenous
NC(=O)[C@H]1CCC(=O)N1	4764135	WGOIHPRRFBCVBZ-GSVOUGTGSA-N	128.131	-1.250	0	50	AAAA	in-vitro
NCc1n[nH]c(O)n1	31425168	OSAGTWDZBBHEAO-UHFFFAOYSA-N	114.108	-1.031	0	50	AAAA	in-vitro
O[C@@H]1OCCO[C@H]1O	1688096	YLVACWCCJCZITJ-QWWZWVQMSA-N	120.104	-1.330	0	50	AAAA	
C=CC(=O)NC(CO)(CO)CO	2572107	MVBJSQCJPSRKSW-UHFFFAOYSA-N	175.184	-1.996	0	50	AAAA	in-vitro
O=C1CO[C@@H]2C(=O)CO[C@H]12	111862638	WDUVHBUZEIBPBR-PHDIDXHHSA-N	142.110	-1.078	0	50	AAAA	
OC[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2046917	MPCAJMNYNOGXPB-BXKVDMCESA-N	164.157	-2.540	0	50	AAAA	
N[C@H]1[C@H](N)[C@@H](O)[C@@H](CO)O[C@H]1O	248091613	VUBSFQDNXFFAPF-QBFJYBIGSA-N	178.188	-3.289	0	50	AAAA	
N[C@H]1C[C@H]([C@@H]2NC(=O)NC2=O)C1	1857778012	HDLWBCZZNAQOLN-YUPRTTJUSA-N	169.184	-1.068	0	50	AAAA	
O=C1N[C@@H]2[C@H](N1)NC(=O)N2[N+](=O)[O-]	4737254	JKHUCXGVGAGENO-NCGGTJAESA-N	187.115	-1.832	0	50	AAAA	
O=C(O)C(=O)N1CC[C@H](CO)C1	156849098	PKZNYXXQGXRROQ-YFKPBYRVSA-N	173.168	-1.088	0	50	AAAA	
NC1(CCO)CS(=O)(=O)C1	212221311	QQZYMXZAWMIWPB-UHFFFAOYSA-N	165.214	-1.505	0	50	AAAA	
COCCN1C[C@H](CN)OCC1=O	11884343	NGKOMVFFGHWOQT-ZETCQYMHSA-N	188.227	-1.181	0	50	AAAA	
O=C(O)CN1CCNCC1	19735199	WRJZKSHNBALIGH-UHFFFAOYSA-N	144.174	-1.024	0	50	AAAA	in-vitro
COC(=O)[C@H]1CN(C)C(=O)CN1	238332161	ZEMFVTKYEXRSHW-RXMQYKEDSA-N	172.184	-1.410	0	50	AAAA	
O=C1O[C@H]2[C@H](O[C@@H](O)[C@@H]2O)[C@@H]1O	3861735	OGLCQHRZUSEXNB-APMUVNQYSA-N	176.124	-2.649	0	50	AAAA	biogenic,in-man
OC[C@H](O)[C@@H]1CNCCO1	584883063	KAFYFJBMXVWYRW-WDSKDSINSA-N	147.174	-1.672	0	50	AAAA	
O=C(CCCO)NCCO	32155334	MFHPPMMWHSHDSI-UHFFFAOYSA-N	147.174	-1.133	0	50	AAAA	in-vitro
O=C(O)c1cn([C@@H]2COC[C@H]2O)nn1	306959443	XPHCOYJVUMMOSW-PHDIDXHHSA-N	199.166	-1.092	0	50	AAAA	
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	3606246	SHZGCJCMOBCMKK-MDMQIMBFSA-N	164.157	-2.194	0	50	AAAA	biogenic
NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4692591	SDOFMBGMRVAJNF-BGPJRJDNSA-N	181.188	-3.619	0	50	AAAA	in-vitro
CNC1(CO)COC1	95630847	SLRFRPGGJXJWPX-UHFFFAOYSA-N	117.148	-1.033	0	50	AAAA	in-vitro
OC[C@]12CNC[C@@]1(CO)C2	708235823	JSHRAEOGQGEZED-KNVOCYPGSA-N	143.186	-1.049	0	50	AAAA	
C[C@@H](N)C(=O)N[C@@H](CO)C(=O)O	1575550	IPWKGIFRRBGCJO-DMTCNVIQSA-N	176.172	-2.105	0	50	AAAA	endogenous,in-man
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	250615063	CDAISMWEOUEBRE-DCLYFUHFSA-N	180.156	-3.835	0	50	AAAA	in-vitro
Nc1nc(C(=O)O)n(CC(=O)O)n1	503600483	WYBOHUNFAAMEAY-UHFFFAOYSA-N	186.127	-1.357	0	50	AAAA	
Nc1nnc(N)c2c1no[n+]2[O-]	1084297	XUOHLZMDPQVKEN-UHFFFAOYSA-N	168.116	-1.584	0	50	AAAA	
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	4095660	WQZGKKKJIJFFOK-UKFBFLRUSA-N	180.156	-3.221	0	50	AAAA	biogenic,in-vivo
O=C(O)[C@@H]1CNC[C@H]1O	14507986	YDQDOPAGBYQTJD-QWWZWVQMSA-N	131.131	-1.349	0	50	AAAA	in-vitro
CO[C@@H]1CS(=O)(=O)C[C@@H]1N	96032155	RGCPQFSZQKZLLD-CRCLSJGQSA-N	165.214	-1.243	0	50	AAAA	
COC(=O)[C@H]1CCS(=O)(=O)N1	117036581	UETBQZUGBOZWRA-SCSAIBSYSA-N	179.197	-1.149	0	50	AAAA	in-vitro
NC(=O)n1ncnc1N	17046277	RFLFAIIYFWQKPZ-UHFFFAOYSA-N	127.107	-1.213	0	50	AAAA	
Cn1ncc2[nH]c(=O)[nH]c(=O)c21	115225434	OAXSBZVGKPGEDJ-UHFFFAOYSA-N	166.140	-1.050	0	50	AAAA	in-vitro
CNC(=O)NC[C@H]1COCCN1	234361121	VVZFLEPOBDWSFF-LURJTMIESA-N	173.216	-1.096	0	50	AAAA	
COC(=O)[C@H]1CS(=O)(=O)N1	238334791	MBYZHIKXDPJMMU-GSVOUGTGSA-N	165.170	-1.539	0	50	AAAA	
CO[C@H]1CS(=O)(=O)C[C@@H]1N	96032156	RGCPQFSZQKZLLD-WHFBIAKZSA-N	165.214	-1.243	0	50	AAAA	
N[C@@]12CO[C@@H](C1)[C@H](O)[C@H](O)C2	1775956739	YCFLCUPDGMGUAO-XZBKPIIZSA-N	159.185	-1.402	0	50	AAAA	
NC(=O)[C@@H](O)[C@H](O)C(N)=O	1670848	GRMNJXQBRPJVQV-LWMBPPNESA-N	148.118	-3.321	0	50	AAAA	
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	3833800	WQZGKKKJIJFFOK-VFUOTHLCSA-N	180.156	-3.221	0	50	AAAA	endogenous,world
CNC(=O)C(=O)OC	39248751	BOUBGTOCRMNMLJ-UHFFFAOYSA-N	117.104	-1.095	0	50	AAAA	
O=C(O)C(=O)N1CC[C@@H](CO)C1	156848983	PKZNYXXQGXRROQ-RXMQYKEDSA-N	173.168	-1.088	0	50	AAAA	
O=C1COC(=O)CN1	2028750	JMRZMIFDYMSZCB-UHFFFAOYSA-N	115.088	-1.341	0	50	AAAA	
CCN1C(=O)C(=O)N(CC)C(=O)C1=O	2519450	FTRHOIAYKKVQRT-UHFFFAOYSA-N	198.178	-1.250	0	50	AAAA	
NCC(=O)N1CCN(CCO)CC1	4240353	CRGPFSKJVSLVKK-UHFFFAOYSA-N	187.243	-1.918	0	50	AAAA	
B1=BB=C=B1	170156033	NOJMLSPGQSYAIT-UHFFFAOYSA-N	55.259	-1.802	0	50	AAAA	
NC1(CO)CC(O)C1	215572500	RVYUBOSUUCWAFW-UHFFFAOYSA-N	117.148	-1.169	0	50	AAAA	
C[C@H](N)C(=O)N[C@@H](C)C(=O)O	1575493	DEFJQIDDEAULHB-IMJSIDKUSA-N	160.173	-1.077	0	50	AAAA	endogenous,in-man
O=C(O)[C@H]1NCC[C@@H]1O	4096639	BJBUEDPLEOHJGE-IMJSIDKUSA-N	131.131	-1.206	0	50	AAAA	in-man
O=C1N[C@H]2CNC[C@H]1COC2	238652790	PQPCHGNXLYYRQR-WDSKDSINSA-N	156.185	-1.279	0	50	AAAA	
OC[C@@H]1O[C@@H](O)C[C@H](O)[C@@H]1O	901497	PMMURAAUARKVCB-AZGQCCRYSA-N	164.157	-2.192	0	50	AAAA	endogenous
O=C(O)CN1CCNC(=O)C1	4235044	FDDVFMDIVCWGKS-UHFFFAOYSA-N	158.157	-1.497	0	50	AAAA	in-vitro
NC[C@H](O)CC(=O)O	901811	YQGDEPYYFWUPGO-GSVOUGTGSA-N	119.120	-1.219	0	50	AAAA	world
O=C1N[C@@H](CO)C(=O)N[C@H]1CO	1567236	SUWGHSHLNOADHI-IMJSIDKUSA-N	174.156	-3.046	0	50	AAAA	in-vitro
C[C@H](O)[C@@H](N)C(N)=O	4761897	PZUOEYPTQJILHP-STHAYSLISA-N	118.136	-1.820	0	50	AAAA	
O[C@H]1CNCC[C@H]1O	6613555	IZXWMVPZODQBRB-UHNVWZDZSA-N	117.148	-1.299	0	50	AAAA	
N[C@@H]1CS(=O)(=O)C[C@@H]1O	19300960	REXPOWCRPFUCHS-DMTCNVIQSA-N	151.187	-1.897	0	50	AAAA	in-vitro
CN(C)C[C@H](N)C(=O)O	19366520	KEZRWUUMKVVUPT-BYPYZUCNSA-N	132.163	-1.040	0	50	AAAA	in-vitro
OC[C@]1(O)OC[C@@H](O)[C@H]1O	895279	LQXVFWRQNMEDEE-WDCZJNDASA-N	150.130	-2.581	0	50	AAAA	in-vitro
C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O	2585424	VYOCYWDJTQRZLC-KCDKBNATSA-N	147.174	-1.939	0	50	AAAA	in-vitro
O=C(O)c1n[nH]c(=O)[nH]c1=O	3131419	PLKNGGRZZIWWLD-UHFFFAOYSA-N	157.085	-1.844	0	50	AAAA	
OC[C@H](O)CN1CCNCC1	22590360	UXQHRRWIFFJGMQ-SSDOTTSWSA-N	160.217	-1.755	0	50	AAAA	
NN[C@@H]1CCNC1	95616413	GENYDIZBHZPNTP-SCSAIBSYSA-N	101.153	-1.188	0	50	AAAA	in-vitro
O=S(=O)(O)OS(=O)(=O)O	242688075	VFNGKCDDZUSWLR-UHFFFAOYSA-N	178.143	-1.391	0	50	AAAA	in-vitro
NC[C@]12COCCN1C(=O)COC2	584880254	QRHYHDLONMCBTJ-MRVPVSSYSA-N	186.211	-1.427	0	50	AAAA	in-vitro
COC(=O)[C@@H](N)[C@@H](C)O	34924609	TVHCXXXXQNWQLP-DMTCNVIQSA-N	133.147	-1.133	0	50	AAAA	in-vitro
OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	895084	WQZGKKKJIJFFOK-HGVZOGFYSA-N	180.156	-3.221	0	50	AAAA	in-vitro
OCCO	5224354	LYCAIKOWRPUZTN-UHFFFAOYSA-N	62.068	-1.029	0	50	AAAA	endogenous,in-man
CNC(=O)CN1CCNCC1	19803722	SOTHHBNFPDRYCM-UHFFFAOYSA-N	157.217	-1.362	0	50	AAAA	in-vitro
OCCOCCNCCOCCO	38888981	HPYJVTFKENYYFK-UHFFFAOYSA-N	193.243	-1.406	0	50	AAAA	
O=C1NCCN2CCNC[C@@H]12	39135206	UUUPNGVYOIXAAC-LURJTMIESA-N	155.201	-1.610	0	50	AAAA	in-vitro
Cn1nccc1[C@@H](N)C1(O)CNC1	958528486	USCNMNBUNGKWEY-SSDOTTSWSA-N	182.227	-1.246	0	50	AAAA	
C[C@@H](O)[C@@H](N)C(=O)O	895399	AYFVYJQAPQTCCC-PWNYCUMCSA-N	119.120	-1.221	0	50	AAAA	endogenous,in-vivo
CS(=O)(=O)CC[C@H](N)C(=O)O	1691392	UCUNFLYVYCGDHP-BYPYZUCNSA-N	181.213	-1.167	0	50	AAAA	in-vivo
C[C@H](O)C(=O)NCCO	1712677	RZCHTMXTKQHYDT-BYPYZUCNSA-N	133.147	-1.524	0	50	AAAA	endogenous,in-man
O=[N+]([O-])OC[C@@H](O)CO	2034314	HXWLJBVVXXBZCM-VKHMYHEASA-N	137.091	-1.452	0	50	AAAA	in-vitro
NC(=O)NC(C(=O)O)C(=O)O	71773920	RLGLCRURIZZDGF-UHFFFAOYSA-N	162.101	-1.808	0	50	AAAA	
Cn1nc(CN)nc1N	128309795	PNVDKESNJNTRHW-UHFFFAOYSA-N	127.151	-1.144	0	50	AAAA	
O=C1NCC(=O)N2C[C@H](O)C[C@H]12	205361954	IRNSMBYASFPQPX-RFZPGFLSSA-N	170.168	-1.922	0	50	AAAA	
C[n+]1cn(N)cn1	3132317	XTRNWNSKQCYODA-UHFFFAOYSA-N	99.117	-1.579	0	50	AAAA	in-vitro
O=C1CN[C@H](C(=O)O)CN1	76576478	CJFBRFWMGHQBFJ-VKHMYHEASA-N	144.130	-1.841	0	50	AAAA	in-vitro
COC(=O)C1(C(=O)OC)O[N@@]1C	1857525297	VBUPCADTHZFOIH-ZETCQYMHSA-N	175.140	-1.094	0	50	AAAA	
CS(=O)(=O)NCC(=O)O	2170201	LTZMAQOKPJMBRZ-UHFFFAOYSA-N	153.159	-1.380	0	50	AAAA	biogenic,in-vitro
NC(=O)C1CCN(C(=O)CO)CC1	204100571	XMPWCYNJUJLWKF-UHFFFAOYSA-N	186.211	-1.297	0	50	AAAA	
N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	2047457	MSWZFWKMSRAUBD-QBFJYBIGSA-N	179.172	-3.255	0	50	AAAA	biogenic,in-vitro
OC[C@@]1(O)CO[C@H](O)[C@@H]1O	14854290	ASNHGEVAWNWCRQ-VAYJURFESA-N	150.130	-2.581	0	50	AAAA	endogenous,in-man
Cn1c(O)nc(=O)c2c1ncc[n+]2[O-]	253512448	SYZJXHVGSLUJGZ-UHFFFAOYSA-N	194.150	-1.333	0	50	AAAA	
O=C(O)CN1CCOC(=O)C1	1295989	RCYMJALINOFPDJ-UHFFFAOYSA-N	159.141	-1.070	0	50	AAAA	in-vitro
NC(=O)N[C@H](CO)C(=O)O	2522564	UQLRMDQICPNIIJ-UWTATZPHSA-N	148.118	-1.900	0	50	AAAA	endogenous,in-vitro
N=C(N)N	8101126	ZRALSGWEFCBTJO-UHFFFAOYSA-N	59.072	-1.161	0	50	AAAA	endogenous,fda
CNCCN(CCNC)CCNC	22028840	GMLHUKQBMDKQBD-UHFFFAOYSA-N	188.319	-1.053	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O	39566103	ZCXUVYAZINUVJD-BSQWINAVSA-N	182.147	-2.244	0	50	AAAA	in-vitro
O=C(O)[C@H]1C(=CCO)O[C@@H]2CC(=O)N21	1857524328	HZZVJAQRINQKSD-RNFRBKRXSA-N	199.162	-1.096	0	50	AAAA	
COB1OB(OC)OB(OC)O1	169743022	ZFMOJHVRFMOIGF-UHFFFAOYSA-N	173.535	-1.056	0	50	AAAA	
COC[C@H](CS(N)(=O)=O)OC	521399173	INVKHNVEEZJRMM-RXMQYKEDSA-N	183.229	-1.064	0	50	AAAA	
NC(=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	11616537	VOIFKEWOFUNPBN-SYJWYVCOSA-N	193.155	-3.728	0	50	AAAA	
C[C@@H](O)CNN	19168174	OWXTVVMIMIRMLL-GSVOUGTGSA-N	90.126	-1.170	0	50	AAAA	in-vitro
Nc1n[nH]c(-c2n[nH]c(N)n2)n1	1063069	SHHKWIJFVUHKCA-UHFFFAOYSA-N	166.148	-1.246	0	50	AAAA	
NC(=O)CC[C@@H](N)C(=O)O	1532609	ZDXPYRJPNDTMRX-GSVOUGTGSA-N	146.146	-1.336	0	50	AAAA	endogenous,in-man
CC(C)[C@H](N)C(=O)NCC(N)=O	2530803	XCOZEAWMDPHEGJ-LURJTMIESA-N	173.216	-1.429	0	50	AAAA	
O=C1CS(=O)(=O)C[C@H](C(=O)O)N1	148007951	JSRUCHVKGKSCRO-GSVOUGTGSA-N	193.180	-2.016	0	50	AAAA	
NC(=O)CC[C@@H]1NC(=O)CNC1=O	4899711	PWADXPITHGKDSY-BYPYZUCNSA-N	185.183	-2.134	0	50	AAAA	
COC(=O)[C@H]1CNCC(=O)N1	34287784	YPHRCQHMSQLRIC-SCSAIBSYSA-N	158.157	-1.753	0	50	AAAA	in-vitro
CN1CCn2c(CCN)nnc2C1=O	585139359	MTXXEHUZONTNPR-UHFFFAOYSA-N	195.226	-1.135	0	50	AAAA	
O=C1NC[C@@H](C(=O)O)N1	2140996	KZKRPYCBSZIQKN-REOHCLBHSA-N	130.103	-1.248	0	50	AAAA	in-vitro
OC[C@@H](O)[C@H]1NC[C@@H](O)[C@H]1O	5600741	RVNSAAIWCWTCTJ-KVTDHHQDSA-N	163.173	-2.967	0	50	AAAA	in-vitro
COC(=O)[C@@H]1C(=O)CNC1=O	6878967	GQEDOGKXSMQIRV-SCSAIBSYSA-N	157.125	-1.526	0	50	AAAA	in-vitro
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	18010484	FBPFZTCFMRRESA-KAZBKCHUSA-N	182.172	-3.585	0	50	AAAA	biogenic,in-man
C[C@@H]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1O	306457092	UTJYMNZLKFABJE-PFCGLBSHSA-N	162.185	-1.530	0	50	AAAA	
NC(=O)N[C@@H](CC(=O)O)C(=O)O	895230	HLKXYZVTANABHZ-REOHCLBHSA-N	176.128	-1.417	0	50	AAAA	endogenous,in-man
O=C1NC(=O)[C@@H](CO)N1	2572695	CBRIRBXLTFAPOM-UWTATZPHSA-N	130.103	-1.813	0	50	AAAA	in-vitro
NCC(=O)N1CCOCC1	8700941	IKNPVOCSVYGOLC-UHFFFAOYSA-N	144.174	-1.196	0	50	AAAA	biogenic,in-vitro
O=C(O)C(O)O	6660936	GOCCREQJUBABAL-UHFFFAOYSA-N	92.050	-1.618	0	50	AAAA	
O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	100037751	CDAISMWEOUEBRE-JMVOWJSSSA-N	180.156	-3.835	0	50	AAAA	in-vitro
N[C@@H]1C[C@H](O)C[C@H]1O	306959473	XQZFLHBAZVWOFL-VPENINKCSA-N	117.148	-1.171	0	50	AAAA	
CN1CCNC[C@H]1C(=O)O	89223309	CCOAGJXNPXLMGI-YFKPBYRVSA-N	144.174	-1.025	0	50	AAAA	in-vitro
O=C1C[C@H](O)[C@@H](CO)O[C@@H]1O	13525814	UHPMJDGOAZMIID-LFRDXLMFSA-N	162.141	-1.984	0	50	AAAA	
O=C(O)CNNCC(=O)O	34539949	SXQDJBRDWNMREL-UHFFFAOYSA-N	148.118	-1.750	0	50	AAAA	
O=C1NC(=O)[C@@H]2[C@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]12	230137077	CHDWSHSRBHWOOL-FQGZZYRYSA-N	197.190	-1.753	0	50	AAAA	
CC(=O)N[C@H](CO)C(N)=O	399491	VDQFWSAIURVIGH-SCSAIBSYSA-N	146.146	-2.031	0	50	AAAA	
O=S(=O)(CCO)CCO	1665078	QQLILYBIARWEIF-UHFFFAOYSA-N	154.187	-1.614	0	50	AAAA	in-vitro
O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	4521523	XECPAIJNBXCOBO-MMPJQOAZSA-N	192.123	-2.921	0	50	AAAA	endogenous,in-man
CN1C[C@H](C(N)=O)CC1=O	6129984	XDNQKOAFGDBANV-SCSAIBSYSA-N	142.158	-1.050	0	50	AAAA	in-vitro
CO[C@H]1[C@@H](O)[C@H](CO)O[C@@H](C)[C@H]1O	149454883	MYGAMKAYUWZKAG-YOWKYNACSA-N	192.211	-1.497	0	50	AAAA	
O=C1N[C@@H]2CC[C@@H]1NC2=O	100108870	PPSCFPAFAMAAHE-ZXZARUISSA-N	140.142	-1.237	0	50	AAAA	in-vitro
NC(=O)N[C@@H](CCC(=O)O)C(=O)O	1530283	LCQLHJZYVOQKHU-VKHMYHEASA-N	190.155	-1.027	0	50	AAAA	endogenous,fda
CNC(=O)CN	2526304	UUYDPHCMCYSNAY-UHFFFAOYSA-N	88.110	-1.309	0	50	AAAA	in-vitro
CS(=O)(=O)N1CC(N)C1	82591620	AUJHZIGJKOITDS-UHFFFAOYSA-N	150.203	-1.411	0	50	AAAA	in-vitro
O=C1[C@@H](O)CC[C@H]1N1CCNCC1	306262446	LZSCODUFNYDZSP-SFYZADRCSA-N	184.239	-1.016	0	50	AAAA	
N[C@H](C[S@@](=O)O)C(=O)O	20111474	ADVPTQAUNPRNPO-UWTATZPHSA-N	153.159	-1.380	0	50	AAAA	in-vitro
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	895350	WQZGKKKJIJFFOK-AIECOIEWSA-N	180.156	-3.221	0	50	AAAA	in-vitro
NCCN	37253587	PIICEJLVQHRZGT-UHFFFAOYSA-N	60.100	-1.096	0	50	AAAA	endogenous,world
CNS(=O)(=O)NCC(=O)O	164297540	JUENWDOXRJJIOO-UHFFFAOYSA-N	168.174	-1.875	0	50	AAAA	in-vitro
CO[C@H]1[C@H](CO)NC[C@H]1OC	1857783066	MJFTTZPIFUDFEE-XVMARJQXSA-N	161.201	-1.020	0	50	AAAA	
NS(=O)(=O)C[C@@H]1CCNC1	5134224	JFINOWIINSTUNY-RXMQYKEDSA-N	164.230	-1.116	0	50	AAAA	
Cn1c(=O)c2ncn(C)c2n(C)c1=O	403604	LPHGQDQBBGAPDZ-UHFFFAOYSA-N	194.194	-1.029	0	50	AAAA	in-vivo
O=S(=O)(O)CO	85591278	DETXZQGDWUJKMO-UHFFFAOYSA-N	112.106	-1.176	0	50	AAAA	in-vitro
Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O	100034396	NOFNCLGCUJJPKU-UHFFFAOYSA-N	196.166	-1.746	0	50	AAAA	endogenous,world
C[C@@H](O)CN(CCO)CCO	407062	ZFECCYLNALETDE-SSDOTTSWSA-N	163.217	-1.346	0	50	AAAA	
CNCC(=O)NC	3346467	NODGJSNKUCVLNN-UHFFFAOYSA-N	102.137	-1.048	0	50	AAAA	in-vitro
C[C@@H](O)[C@@H](O)C(=O)O	1695857	LOUGYXZSURQALL-PWNYCUMCSA-N	120.104	-1.187	0	50	AAAA	endogenous,in-man
NCCOS(=O)(=O)O	3860168	WSYUEVRAMDSJKL-UHFFFAOYSA-N	141.148	-1.236	0	50	AAAA	in-vitro
N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12	39349319	NTIGTCIZCBNMIP-KVTDHHQDSA-N	145.158	-1.528	0	50	AAAA	
CNS(=O)(=O)c1ncn[nH]1	201340477	NSODMSASSLMUSD-UHFFFAOYSA-N	162.174	-1.287	0	50	AAAA	
CNC(N)=C(C(=O)OC)C(=O)OC	436617	XCCYBIZNDNUUCJ-UHFFFAOYSA-N	188.183	-1.278	0	50	AAAA	
C[C@@H]1NC(=O)[C@@H](CO)N(C)C1=O	392817	HKCVZCBOKXSXOT-CRCLSJGQSA-N	172.184	-1.676	0	50	AAAA	
COC(=O)C[C@H]1CNNC1=O	22126906	NKBSEDDDYBSGGT-BYPYZUCNSA-N	158.157	-1.200	0	50	AAAA	
O=C1CC2(CNC2)NCCN1	584879987	LGKDCQIMOXDEHF-UHFFFAOYSA-N	155.201	-1.562	0	50	AAAA	
NCCOCCOCCOCCO	2383336	ANOJXMUSDYSKET-UHFFFAOYSA-N	193.243	-1.013	0	50	AAAA	in-vitro
CNC(=O)[C@H](CCO)NC	3163299	CJIXGQPXTPLAIO-YFKPBYRVSA-N	146.190	-1.297	0	50	AAAA	
NCCC[C@H](NN)C(=O)O	19168351	RAVCUGHWPXUAHL-BYPYZUCNSA-N	147.178	-1.358	0	50	AAAA	
NCC(=O)N[C@@H](CC(=O)O)C(=O)O	1708196	SCCPDJAQCXWPTF-VKHMYHEASA-N	190.155	-2.011	0	50	AAAA	endogenous,in-man
OC[C@@H]1CNCCN1	89223213	SIRSTRHGFGFVME-YFKPBYRVSA-N	116.164	-1.460	0	50	AAAA	in-vitro
C1CNCCNCCNCCNC1	22859349	LADZJJOUGVGJHM-UHFFFAOYSA-N	186.303	-1.252	0	50	AAAA	
N[C@]1(CO)CCC(=O)NC1=O	1857779817	OJJNCZDOACACKL-LURJTMIESA-N	158.157	-1.887	0	50	AAAA	
O=C(O)C[C@@H]1NCCNC1=O	4291485	DXJIRWKIYQMFBA-BYPYZUCNSA-N	158.157	-1.451	0	50	AAAA	in-vitro
O=BOB(O)OB(O)OC=O	504082637	CSQVNAKZVHLAHA-UHFFFAOYSA-N	159.464	-2.888	0	50	AAAA	
N[C@H]1[C@H](N)[C@H](O)O[C@H](CO)[C@H]1O	202867471	VUBSFQDNXFFAPF-FPRJBGLDSA-N	178.188	-3.289	0	50	AAAA	
Nc1[nH]c(=O)[nH]c(=O)c1N	1666585	BBTNLADSUVOPPN-UHFFFAOYSA-N	142.118	-1.772	0	50	AAAA	in-vivo
C[C@H](N)C(N)=O	2046876	HQMLIDZJXVVKCW-REOHCLBHSA-N	88.110	-1.181	0	50	AAAA	in-vitro
NC(=O)[C@@H]1CCN1	13375223	KKCWBKUOPJMUQV-VKHMYHEASA-N	100.121	-1.166	0	50	AAAA	
O=c1nncc(O)[nH]1	18130792	SSPYSWLZOPCOLO-UHFFFAOYSA-N	113.076	-1.130	0	50	AAAA	in-vitro
NCC[C@@H](N)C(=O)O	53122793	OGNSCSPNOLGXSM-GSVOUGTGSA-N	118.136	-1.253	0	50	AAAA	biogenic,world
CN1C(=O)[C@@H]2NC(=O)N[C@@H]2N(C)C1=O	197472687	NMWRKTXLPKXNNQ-QWWZWVQMSA-N	198.182	-1.482	0	50	AAAA	
CC1(O)CNCCNC1	219154101	RCBMAMQXWRTJLI-UHFFFAOYSA-N	130.191	-1.070	0	50	AAAA	
COCn1[nH]cnc1=NN	725328034	KQJFHXTYELVMAP-UHFFFAOYSA-N	143.150	-1.411	0	50	AAAA	
O=C(O)[C@H]1NCCNC1=O	15442541	GNDQTDPZWUAOIW-VKHMYHEASA-N	144.130	-1.841	0	50	AAAA	in-vitro
OCc1cn(C[C@@H]2CNCCO2)nn1	1246058276	ROWLZBZVXIBXTF-QMMMGPOBSA-N	198.226	-1.241	0	50	AAAA	
O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O	895176	ODBLHEXUDAPZAU-FONMRSAGSA-N	192.123	-1.393	0	50	AAAA	endogenous,in-man
C[C@@H](N)C(=O)N[C@H](C)C(=O)O	1532807	DEFJQIDDEAULHB-QWWZWVQMSA-N	160.173	-1.077	0	50	AAAA	endogenous,in-man
O=C1C[C@H](C(=O)O)NC(=S)N1	6158188	NQHUURCQMWOKLE-UWTATZPHSA-N	174.181	-1.166	0	50	AAAA	
OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O	198241369	RFSUNEUAIZKAJO-SLPGGIOYSA-N	180.156	-3.220	0	50	AAAA	
O=S(=O)=O	248152820	AKEJUJNQAAGONA-UHFFFAOYSA-N	80.064	-1.004	0	50	AAAA	in-vitro
O=C(O)[C@H]1CCS(=O)(=O)N1	12649690	CKMPIUWDWKULKJ-GSVOUGTGSA-N	165.170	-1.237	0	50	AAAA	in-vitro
O=P(O)(O)OC[C@@H](O)CO	3830895	AWUCVROLDVIAJX-VKHMYHEASA-N	172.073	-1.551	0	50	AAAA	metabolite,world
O=C(O)CN[C@@H]1CCS(=O)(=O)C1	3865775	NLJKAAYXSDTMSI-RXMQYKEDSA-N	193.224	-1.152	0	50	AAAA	in-vitro
N=C(N)NCC(=O)O	895314	BPMFZUMJYQTVII-UHFFFAOYSA-N	117.108	-1.446	0	50	AAAA	endogenous,in-man
O=C1C=CC(=O)N1CCO	2565733	AXTADRUCVAUCRS-UHFFFAOYSA-N	141.126	-1.096	0	50	AAAA	in-vitro
O=S(=O)(O)N(CCO)CCO	4866021	QOFBKJJGYDCVLZ-UHFFFAOYSA-N	185.201	-1.924	0	50	AAAA	
CC[C@@H]1NC(=O)[C@H]2C[C@@H](O)CN2C1=O	205361357	JRWNAONCYGQZAU-DSYKOEDSSA-N	198.222	-1.143	0	50	AAAA	
NC(=O)C[C@H](N)C(N)=O	2047700	DSLBDPPHINVUID-REOHCLBHSA-N	131.135	-2.326	0	50	AAAA	in-vitro
NN[C@@H]1CCS(=O)(=O)C1	19167751	DBBOTJJFLMUEIN-SCSAIBSYSA-N	150.203	-1.363	0	50	AAAA	in-vitro
O=C(O)C1(O)COC1	96028244	KAWRLDNYLIJABO-UHFFFAOYSA-N	118.088	-1.168	0	50	AAAA	
O=C(O)Cn1[nH]c(=O)ccc1=O	1848213	XVSCOGMAPCVMSV-UHFFFAOYSA-N	170.124	-1.379	0	50	AAAA	in-vitro
COC(=O)c1cc(=O)[nH]c(=O)[nH]1	403536	UUTDWTOZAWFKFW-UHFFFAOYSA-N	170.124	-1.150	0	50	AAAA	in-vitro
C[C@H](O)[C@H](N)CO	2567642	MUVQIIBPDFTEKM-IUYQGCFVSA-N	105.137	-1.313	0	50	AAAA	in-vivo
C[C@](N)(COP(=O)(O)O)C(=O)O	2568199	GSFCOAGADOGIGE-BYPYZUCNSA-N	199.099	-1.102	0	50	AAAA	in-vitro
Cc1n[nH]c(NN)nc1=O	8951610	HPMIPGOOYMVAPL-UHFFFAOYSA-N	141.134	-1.241	0	50	AAAA	in-vitro
Nc1[nH]c(=O)[nH]c(=O)c1C=O	4384308	ATJXOYWILMXBMV-UHFFFAOYSA-N	155.113	-1.542	0	50	AAAA	in-vitro
CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	13508746	ZBDGHWFPLXXWRD-JGWLITMVSA-N	164.157	-1.928	0	50	AAAA	biogenic,in-vitro
C1CN[C@H]2COC[C@H]2N1	169278122	UWVLUGCGRVTZKF-OLQVQODUSA-N	128.175	-1.053	0	50	AAAA	
COC(=O)Cn1[nH]cnc1=N	585122783	HNXJTUAZDPAWQU-UHFFFAOYSA-N	156.145	-1.136	0	50	AAAA	
O=C1CCN[C@]2(CCNC2)CN1	2325712085	GRDCKRWMANZLPY-QMMMGPOBSA-N	169.228	-1.172	0	50	AAAA	
Nc1nnc(CN2CCNCC2)[nH]1	51658824	FYMYXRGNDQWFFV-UHFFFAOYSA-N	182.231	-1.208	0	50	AAAA	
CO[C@@H]1CNC[C@@H]1O	82524692	NLVZYRDCKUFONR-CRCLSJGQSA-N	117.148	-1.035	0	50	AAAA	
O[C@H]1C[C@@]2(CCNC2)OC[C@H]1O	1857778164	IRWADRAWNAWWFM-XLPZGREQSA-N	173.212	-1.139	0	50	AAAA	
NC(=O)c1c[nH]c(=O)cn1	5116994	XENWQEOTDAQROM-UHFFFAOYSA-N	139.114	-1.131	0	50	AAAA	endogenous,world
O=C1CO[C@]2(CCNC2)CN1	116025345	RXAZRBLBOGJDPD-ZETCQYMHSA-N	156.185	-1.135	0	50	AAAA	
Cn1c(CO)n[nH]c1=O	142681602	JVQISFAXAJZVDE-UHFFFAOYSA-N	129.119	-1.399	0	50	AAAA	
COC(=O)[C@H](O)CO	5997205	COFCNNXZXGCREM-GSVOUGTGSA-N	120.104	-1.487	0	50	AAAA	in-vitro
N[C@@H](COP(=O)(O)O)C(=O)O	3869280	BZQFBWGGLXLEPQ-REOHCLBHSA-N	185.072	-1.492	0	50	AAAA	endogenous,world
O[C@H]1[C@@H]2O[C@@H]2[C@@H]2OC[C@H]1O2	34454837	RXDFVNWKKAAOSK-RWOPYEJCSA-N	144.126	-1.130	0	50	AAAA	in-vitro
CCOC(=O)CN1CCNCC1=O	39115195	GGTJQJVNFTWWRS-UHFFFAOYSA-N	186.211	-1.019	0	50	AAAA	
N[C@@H]1CNCCOC1	204795899	CAFYRMZGLTYCHS-RXMQYKEDSA-N	116.164	-1.067	0	50	AAAA	
C=CC(=O)N1CC(CO)(CO)C1	721023953	CKCKFWGMUQXOQL-UHFFFAOYSA-N	171.196	-1.014	0	50	AAAA	
O=C1NCCN[C@H]1CCO	19090523	BPSUTPWFOVDISE-YFKPBYRVSA-N	144.174	-1.543	0	50	AAAA	in-vitro
NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	19203469	TVJAKFQXZATUHV-RITPCOANSA-N	194.256	-2.307	0	50	AAAA	
OC[C@@H](O)CN1CCOCC1	19419121	VZBNUEHCOOXOHR-ZETCQYMHSA-N	161.201	-1.328	0	50	AAAA	in-vitro
NC(=O)C(F)(F)[C@]1(O)CCNC1	1535646117	WVGLKTZPRHEDRQ-YFKPBYRVSA-N	180.154	-1.169	0	50	AAAA	
C[C@@H](O)C(N)=O	1457070	SXQFCVDSOLSHOQ-UWTATZPHSA-N	89.094	-1.148	0	50	AAAA	in-vitro
C[C@H](NC(=O)[C@@H](C)N)C(=O)O	1575494	DEFJQIDDEAULHB-DMTCNVIQSA-N	160.173	-1.077	0	50	AAAA	endogenous,in-man
N=C(N)N1CCN(C=O)CC1	14607243	PEQMIPITRYDCFN-UHFFFAOYSA-N	156.189	-1.346	0	50	AAAA	
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	100036172	IZSRJDGCGRAUAR-MROZADKFSA-N	194.139	-3.285	0	50	AAAA	endogenous,in-vitro
CN1CCN(C(=O)C(=O)O)CC1	2457172	QRHXDMKVURFNSW-UHFFFAOYSA-N	172.184	-1.155	0	50	AAAA	in-vitro
COC(=O)[C@@H]1C[C@H](O)CN1	53993789	ZORHSASAYVIBLY-WHFBIAKZSA-N	145.158	-1.118	0	50	AAAA	in-vitro
N=C(N)N1CCNCC1	2585910	ZTWBXCGKRKUYSY-UHFFFAOYSA-N	128.179	-1.215	0	50	AAAA	in-vitro
NCCON	5380679	MECRKILGNPUEFQ-UHFFFAOYSA-N	76.099	-1.165	0	50	AAAA	in-vitro
O=C1CS(=O)(=O)CC(=O)N1	5494783	AEQYUUKTNYPSHV-UHFFFAOYSA-N	163.154	-1.942	0	50	AAAA	
CN(C)S(=O)(=O)N1CCNCC1	34676270	NQZDGTYTTVHKPE-UHFFFAOYSA-N	193.272	-1.302	0	50	AAAA	in-vitro
O=C(O)[C@H]1Cn2cnnc2CN1	575468483	XMEPPMOAOUWOBU-SCSAIBSYSA-N	168.156	-1.166	0	50	AAAA	
O[C@@H]1CNC[C@H]1O	13530557	JCZPOYAMKJFOLA-QWWZWVQMSA-N	103.121	-1.689	0	50	AAAA	in-vitro
N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	16123769	MSWZFWKMSRAUBD-FDROIEKHSA-N	179.172	-3.255	0	50	AAAA	biogenic,in-vitro
OC[C@H](O)[C@H](O)CO	17971067	UNXHWFMMPAWVPI-ZXZARUISSA-N	122.120	-2.307	0	50	AAAA	endogenous,world
C[C@@H](OC(=O)CN)[C@H](N)C(=O)O	38202311	MIYOEFIPPDFVIH-WUJLRWPWSA-N	176.172	-1.711	0	50	AAAA	
COCCN1C(=O)NC2(CNC2)C1=O	1384882270	QXEQBMGBZITTKP-UHFFFAOYSA-N	199.210	-1.473	0	50	AAAA	
NC1([C@H](O)CO)CC1	1857779970	NFCSZSHTMAFMPT-SCSAIBSYSA-N	117.148	-1.169	0	50	AAAA	
O=NN(CCO)CCO	5260521	YFCDLVPYFMHRQZ-UHFFFAOYSA-N	134.135	-1.046	0	50	AAAA	in-vitro
N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O	897456	ASNFTDCKZKHJSW-REOHCLBHSA-N	189.127	-2.459	0	50	AAAA	biogenic,in-vivo
O=CNCCO	1656255	BAMUPQJDKBGDPU-UHFFFAOYSA-N	89.094	-1.275	0	50	AAAA	
NCCN[C@@H]1CS(=O)(=O)C[C@H]1O	19203476	TVJAKFQXZATUHV-PHDIDXHHSA-N	194.256	-2.307	0	50	AAAA	
N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	34061213	VDLOJRUTNRJDJO-NEVCITSRSA-N	193.199	-3.477	0	50	AAAA	
O=C1COCC2(CNC2)N1	224622274	QWBRKQMLAUQWHW-UHFFFAOYSA-N	142.158	-1.525	0	50	AAAA	
N[C@H](COP(=O)(O)O)C(=O)O	3869281	BZQFBWGGLXLEPQ-UWTATZPHSA-N	185.072	-1.492	0	50	AAAA	endogenous,in-man
O=S1(=O)CCNC[C@H]1CO	211497543	UORXINCZKVEBRI-YFKPBYRVSA-N	165.214	-1.635	0	50	AAAA	
O=C1CO[C@H]2CCNC[C@@H]2N1	216653901	CPDAYCDBCSPKNF-WDSKDSINSA-N	156.185	-1.137	0	50	AAAA	
O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)O	895175	ODBLHEXUDAPZAU-OKKQSCSOSA-N	192.123	-1.393	0	50	AAAA	endogenous,in-man
O=C1N[C@@H]2COC[C@@H]2NC1=O	1875391488	CYOJQICVAHJCCP-ZXZARUISSA-N	156.141	-2.000	0	50	AAAA	
CO[C@@H]1O[C@H]2[C@H](O)C(=O)O[C@H]2[C@@H]1O	5669969	BSFXLEYEQVTKFZ-WHTMUANBSA-N	190.151	-1.995	0	50	AAAA	
O=c1[nH]c2nc[nH]c(=O)c2[nH]1	13543038	BYUOBSUZYQAFJM-UHFFFAOYSA-N	152.113	-1.061	0	50	AAAA	endogenous,in-man
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	100019018	CDAISMWEOUEBRE-OQYPVSDDSA-N	180.156	-3.835	0	50	AAAA	in-vitro
NC(=O)Cn1ccn2nccc2c1=O	157062885	HFVKCNGOLRTWOQ-UHFFFAOYSA-N	192.178	-1.019	0	50	AAAA	
O=S1(=O)CC[C@@H](NCCO)C1	3865780	MPACUVIDHVFZBK-ZCFIWIBFSA-N	179.241	-1.245	0	50	AAAA	in-vitro
COC(=O)[C@H](N)CCC(N)=O	35529668	GBDRMPRTNVKBAD-SCSAIBSYSA-N	160.173	-1.248	0	50	AAAA	
NC[C@H](O)CNC(=O)[C@H]1CCCN1	1342236634	QFZBXILWGSSVFR-NKWVEPMBSA-N	187.243	-1.826	0	50	AAAA	
CC(=O)NCSC[C@H](N)C(N)=O	31829397	XQQFETKFPSFQAX-YFKPBYRVSA-N	191.256	-1.374	0	50	AAAA	in-vitro
O=C1NCCN2CCNC[C@H]12	39135207	UUUPNGVYOIXAAC-ZCFIWIBFSA-N	155.201	-1.610	0	50	AAAA	in-vitro
CC(=O)N[C@H](C)C(N)=O	399493	DVOVBGJJSFSOPZ-GSVOUGTGSA-N	130.147	-1.004	0	50	AAAA	
Nc1cc(=O)[nH]c(N)n1	8602956	SWELIMKTDYHAOY-UHFFFAOYSA-N	126.119	-1.066	0	50	AAAA	world
N[C@H](c1cncnc1)C1(O)CNC1	958527691	DWUAPBLSHFRKQY-SSDOTTSWSA-N	180.211	-1.189	0	50	AAAA	
OCC1(CO)CNCC1(CO)CO	1535543616	HNMOUPWRJSRMNK-UHFFFAOYSA-N	191.227	-2.468	0	50	AAAA	
O=C1O[C@@H]([C@H](O)CO)[C-](O)C1=O	255979732	IUPICJSFHHDPAC-MVHIGOERSA-N	175.116	-2.261	0	50	AAAA	
CN(C)C[C@]1(CO)COCCN1	585138779	XOIWHMSCUOZIFI-QMMMGPOBSA-N	174.244	-1.101	0	50	AAAA	
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	1532755	RGHNJXZEOKUKBD-AIHAYLRMSA-N	196.155	-3.493	0	50	AAAA	endogenous,in-vitro
N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	22059796	WCWOEQFAYSXBRK-QBFJYBIGSA-N	179.172	-3.255	0	50	AAAA	in-vitro,metabolite
CNCC(=O)N[C@H](C)C(=O)O	2169804	GDVFPUCAXGAXQW-SCSAIBSYSA-N	160.173	-1.205	0	50	AAAA	
NCC(=O)NCCC(N)=O	2556604	YCBNLHPNWACVLY-UHFFFAOYSA-N	145.162	-2.063	0	50	AAAA	
O=C1NCC(=O)N2CCNC[C@@H]12	54956954	DPVSPOJGBBOZGB-YFKPBYRVSA-N	169.184	-2.083	0	50	AAAA	in-vitro
Nc1nc(N)c2c(n1)NC[C@@H](CO)N2	144100473	PNJIYVKCMQLCPQ-VKHMYHEASA-N	196.214	-1.161	0	50	AAAA	
Nc1nc2n[nH]nc2c(=O)[nH]1	96321491	LPXQRXLUHJKZIE-UHFFFAOYSA-N	152.117	-1.377	0	50	AAAA	in-vivo,metabolite
O=C1OC[C@@H](O)[C@H]1O	4521480	SGMJBNSHAZVGMC-PWNYCUMCSA-N	118.088	-1.735	0	50	AAAA	endogenous,in-man
OC[C@@H]1CNC[C@H]1O	96904988	BSQXZHMREYHKOM-CRCLSJGQSA-N	117.148	-1.441	0	50	AAAA	in-vitro
CS(=O)(=O)NC[C@H]1COCCN1	112952325	HPDTVDSLQZOTPN-LURJTMIESA-N	194.256	-1.476	0	50	AAAA	in-vitro
NC1CC2(C1)NC(=O)NC2=O	687730214	CADLFISNRFZXEJ-UHFFFAOYSA-N	155.157	-1.314	0	50	AAAA	
COC(=O)C[C@@H]1CNC(N)=NC1=O	22126968	XEGWHEDDHDXCOG-SCSAIBSYSA-N	185.183	-1.390	0	50	AAAA	
COC(=O)[C@@H]1CNCCN1	38201999	ODQZNBWVRPKMKN-YFKPBYRVSA-N	144.174	-1.279	0	50	AAAA	in-vitro
C[C@H](O)C(CO)(CO)CO	71774120	PUWSPTQNHGUGDZ-YFKPBYRVSA-N	150.174	-1.670	0	50	AAAA	
NC(=O)C(F)(F)[C@@]1(O)CCNC1	1535646116	WVGLKTZPRHEDRQ-RXMQYKEDSA-N	180.154	-1.169	0	50	AAAA	
NCC(=O)N1CCNCC1	2528759	HICOHQNXBHNIFZ-UHFFFAOYSA-N	143.190	-1.623	0	50	AAAA	in-vitro
O[C@H]1CCNC[C@H]1O	6613557	IZXWMVPZODQBRB-CRCLSJGQSA-N	117.148	-1.299	0	50	AAAA	in-vitro
COC(=O)[C@@H]1CNCC(=O)N1	34287783	YPHRCQHMSQLRIC-BYPYZUCNSA-N	158.157	-1.753	0	50	AAAA	in-vitro
NC[C@H](O)[C@H]1OC(=O)C(O)=C1O	169562779	NWWNMEXBDCKKIG-JLAZNSOCSA-N	175.140	-1.441	0	50	AAAA	
NC[C@H]1CCS(=O)(=O)N1	238558082	URADXIHNPYWEOA-SCSAIBSYSA-N	150.203	-1.363	0	50	AAAA	
CCNC(=S)NNC(=N)N	2556825	AFPAIKZLYQTTDA-UHFFFAOYSA-N	161.234	-1.132	0	50	AAAA	
OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	3860328	PMMURAAUARKVCB-ZXXMMSQZSA-N	164.157	-2.192	0	50	AAAA	investigational
CNCC(=O)N1CCN(C)CC1	3454554	CKRGUQFETZTMME-UHFFFAOYSA-N	171.244	-1.020	0	50	AAAA	in-vitro
C[C@](O)(CO)[C@H](O)CO	14590537	HGVJFBSSLICXEM-UHNVWZDZSA-N	136.147	-1.917	0	50	AAAA	biogenic,in-vitro
CS(=O)(=O)N1CC[C@@](O)(CN)C1	685950244	LFGJDVYIAICAMH-ZCFIWIBFSA-N	194.256	-1.659	0	50	AAAA	
NC(=O)C(F)(F)C1(O)CNC1	1535646079	TWXFUCORRYCLAV-UHFFFAOYSA-N	166.127	-1.559	0	50	AAAA	
O=C1NC(=O)[C@@]2(CCCNC2)N1	22014930	PLFDWSDBRBNQLQ-ZETCQYMHSA-N	169.184	-1.052	0	50	AAAA	in-vitro
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)CO	895289	QXKAIJAYHKCRRA-HZLVTQRSSA-N	166.129	-2.854	0	50	AAAA	endogenous,in-man
C[C@@H](N)C(=O)N[C@H](CO)C(=O)O	1575552	IPWKGIFRRBGCJO-QWWZWVQMSA-N	176.172	-2.105	0	50	AAAA	endogenous,in-man
Cn1c(=O)[nH]c(=O)c2[nH]cnc21	4685854	GMSNIKWWOQHZGF-UHFFFAOYSA-N	166.140	-1.050	0	50	AAAA	endogenous,world
CNC(=O)[C@@H](N)CN(C)C	575458010	TVCIHQMJVCURFN-YFKPBYRVSA-N	145.206	-1.379	0	50	AAAA	
Cn1c[n+](N[N+](=O)[O-])cn1	585681205	OJGCYBIZHUJEBG-UHFFFAOYSA-N	144.114	-1.557	0	50	AAAA	
O=S1(=O)C[C@H](O)[C@@H](NCCO)C1	1771808	NAEPTSKEUROVQX-WDSKDSINSA-N	195.240	-2.274	0	50	AAAA	in-vitro
O=C1CNC(=O)NC(=O)C1	1391262	VNRTZMCRXMBZIP-UHFFFAOYSA-N	142.114	-1.215	0	50	AAAA	
O=C1C[C@@]2(CCC(=O)NC2=O)CN1	601014785	IOKLFOSVZJEIOO-QMMMGPOBSA-N	182.179	-1.071	0	50	AAAA	
O=C1NC[C@@H](O)CC12CNC2	642882243	IIRVBVCKAVWMPW-YFKPBYRVSA-N	156.185	-1.543	0	50	AAAA	
CN1CCN[C@H](C(=O)O)C1	23094286	LJMBMKKMKAFQAV-YFKPBYRVSA-N	144.174	-1.025	0	50	AAAA	in-vitro
C[C@@H](O)CNCCN	84400884	CWKVFRNCODQPDB-RXMQYKEDSA-N	118.180	-1.085	0	50	AAAA	
O=C1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H]1O	100510458	SXZYCXMUPBBULW-QMKXCQHVSA-N	178.140	-3.013	0	50	AAAA	in-vitro
O[C@@H]1NC(=S)N[C@H]1O	2416863	HVXHULQXOUOVJM-LWMBPPNESA-N	134.160	-1.899	0	50	AAAA	
N[C@@H]1CN[C@H](C(=O)O)C1	95093504	SHINASQYHDCLEU-IMJSIDKUSA-N	130.147	-1.240	0	50	AAAA	
CS(=O)(=O)CC[C@@H](N)C(=O)O	1845663	UCUNFLYVYCGDHP-SCSAIBSYSA-N	181.213	-1.167	0	50	AAAA	in-vivo
C[C@H](O)[C@H](N)C(N)=O	4761890	PZUOEYPTQJILHP-HRFVKAFMSA-N	118.136	-1.820	0	50	AAAA	
O=c1[nH]c2nonc2[nH]c1=O	1235037	AFJDXTDPQNIWOX-UHFFFAOYSA-N	154.085	-1.401	0	50	AAAA	in-vitro
NC(=O)NC(=O)NC(N)=O	4582770	WNVQBUHCOYRLPA-UHFFFAOYSA-N	146.106	-1.557	0	50	AAAA	in-vitro
O=C1C[C@@](O)(C(=O)O)[C@@H](C(=O)O)O1	15115257	PFHZIWAVXDSFTB-CVYQJGLWSA-N	190.107	-1.798	0	50	AAAA	
N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O	101185455	BQCCAEOLPYCBAE-QZABAPFNSA-N	179.172	-3.255	0	50	AAAA	
Nc1ccc(S(N)(=O)=O)nn1	238611772	CESYRJMBLGMJKN-UHFFFAOYSA-N	174.185	-1.294	0	50	AAAA	
OC[C@@]12CNC[C@@H](COC1)[C@H]2O	1857783415	MZDUWSTUYVFYRL-RNJXMRFFSA-N	173.212	-1.424	0	50	AAAA	
O=C(O)Cc1nnn[nH]1	5178980	JUNAPQMUUHSYOV-UHFFFAOYSA-N	128.091	-1.173	0	50	AAAA	in-vitro
CN1CCn2c(CN)nnc2C1=O	585139241	LIYIWTQXHNWRTM-UHFFFAOYSA-N	181.199	-1.178	0	50	AAAA	
COC(=O)C1=C[C@H](O)NN1	1384841106	MTWTZSVIIMWAQH-BYPYZUCNSA-N	144.130	-1.531	0	50	AAAA	
CNC(=O)CO	1712878	WFAFGNCZWMJZCK-UHFFFAOYSA-N	89.094	-1.275	0	50	AAAA	in-vitro
OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	4097150	WQZGKKKJIJFFOK-DGPNFKTASA-N	180.156	-3.221	0	50	AAAA	in-vitro,metabolite
NC(=O)C1(N)CNC1	34437012	WRVSHWUIDTUUCQ-UHFFFAOYSA-N	115.136	-2.228	0	50	AAAA	
CS(=O)(=O)N1CC(C(=O)O)C1	43830503	HBOQFIHAKZBLJA-UHFFFAOYSA-N	179.197	-1.038	0	50	AAAA	in-vitro
COC(=O)[C@@H]1C[C@H](N)CS1(=O)=O	257871438	TWBUPEMEAYJWBA-WHFBIAKZSA-N	193.224	-1.326	0	50	AAAA	
OC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O	896179	LKDRXBCSQODPBY-BXKVDMCESA-N	180.156	-3.220	0	50	AAAA	endogenous
Cn1cc(CN)c(O)nc1=O	259046072	AOCAXMNRGAZEOA-UHFFFAOYSA-N	155.157	-1.055	0	50	AAAA	
O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO	5131991	BJHIKXHVCXFQLS-PYWDMBMJSA-N	180.156	-3.377	0	50	AAAA	biogenic,in-vitro
O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@@]2(CO)O1	226628701	UZNMJFPMOGBOLQ-OLHMAJIHSA-N	195.174	-1.425	0	50	AAAA	
COC(=O)C1(N)COC1	87548165	UPNLQRIRTAHAGA-UHFFFAOYSA-N	131.131	-1.113	0	50	AAAA	in-vitro
Cn1c(=O)c2c(ncn2C)n(C)c1=O	1084	RYYVLZVUVIJVGH-UHFFFAOYSA-N	194.194	-1.029	0	50	AAAA	endogenous,fda
CN(C)C[C@@H](O)CN1CCNCC1	39115227	XKRGAJNKRIMNGG-SECBINFHSA-N	187.287	-1.186	0	50	AAAA	in-vitro
NC1=NC(=O)CN1	13536079	TYKJILJOXAHUFO-UHFFFAOYSA-N	99.093	-1.569	0	50	AAAA	
NCCCNCCN	19368906	DTSDBGVDESRKKD-UHFFFAOYSA-N	117.196	-1.117	0	50	AAAA	in-vitro
O=C1O[C@@H]([C@H](O)[C@@H](O)CO)C[C@H]1O	25624921	MHORLLSHUAQLET-JGWLITMVSA-N	192.167	-2.623	0	50	AAAA	
N[C@H](C(=O)O)[C@@H](O)C(=O)O	901877	YYLQUHNPNCGKJQ-NHYDCYSISA-N	149.102	-2.156	0	50	AAAA	in-vivo
Nc1cc(N)[nH]c(=O)n1	1690281	OKSVBJJXPDBPKN-UHFFFAOYSA-N	126.119	-1.066	0	50	AAAA	
O=C(O)CS(=O)CC(=O)O	2505902	AUKDKWLCVXCCBN-UHFFFAOYSA-N	166.154	-1.096	0	50	AAAA	in-vitro
NC(=O)[C@@H](N)CC(=O)O	2516163	PMLJIHNCYNOQEQ-REOHCLBHSA-N	132.119	-1.726	0	50	AAAA	in-vitro
N[C@@H](CO)CC(=O)O	4181821	BUZICZZQJDLXJN-GSVOUGTGSA-N	119.120	-1.219	0	50	AAAA	in-vitro
OCCN1CC[C@@H](O)[C@H](O)[C@H]1CO	217660209	ZYXJMQFYCAWQIL-BWZBUEFSSA-N	191.227	-2.233	0	50	AAAA	
O=C(O)[C@H](O)[C@H](O)[C@H](O)CO	2568069	QXKAIJAYHKCRRA-BXXZVTAOSA-N	166.129	-2.854	0	50	AAAA	endogenous,in-man
CNC(=O)CS(C)(=O)=O	70187404	BRWDEYYRNRRCHQ-UHFFFAOYSA-N	151.187	-1.223	0	50	AAAA	in-vitro
NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	13551914	VOIFKEWOFUNPBN-QIUUJYRFSA-N	193.155	-3.728	0	50	AAAA	in-man
N=C(N)NCCC[C@@H](N)C(=O)O	1532749	ODKSFYDXXFIFQN-SCSAIBSYSA-N	174.204	-1.338	0	50	AAAA	endogenous,in-man
NC(=O)C(O)(O)c1cccnc1	1775972932	DIJQOERKRCDOSL-UHFFFAOYSA-N	168.152	-1.296	0	50	AAAA	
CN1C(=O)N(C)[C@H](O)[C@@H]1O	12416633	LGJMYGMNWHYGCB-ZXZARUISSA-N	146.146	-1.380	0	50	AAAA	
O=C1CC[C@H](N[C@@H]2CCNC2)C(=O)N1	86730851	DSAVVNBGXYVQCF-RQJHMYQMSA-N	197.238	-1.257	0	50	AAAA	
O=C1NCNC12CCNCC2	95635317	JRKPNHLSQGAUDY-UHFFFAOYSA-N	155.201	-1.215	0	50	AAAA	
O=CNCC(=O)O	1733657	UGJBHEZMOKVTIM-UHFFFAOYSA-N	103.077	-1.183	0	50	AAAA	endogenous,in-vitro
C[C@H](O)[C@@H](N)CO	2562465	MUVQIIBPDFTEKM-IMJSIDKUSA-N	105.137	-1.313	0	50	AAAA	in-vitro
OC[C@@H]1CNC[C@@H]1O	96904989	BSQXZHMREYHKOM-WHFBIAKZSA-N	117.148	-1.441	0	50	AAAA	in-vitro
NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2555255	SDOFMBGMRVAJNF-SLPGGIOYSA-N	181.188	-3.619	0	50	AAAA	in-vitro
NCCNCCNCCNCCN	19363537	FAGUFWYHJQFNRV-UHFFFAOYSA-N	189.307	-2.327	0	50	AAAA	endogenous,fda
Cn1nnc(S(N)(=O)=O)n1	306772759	STPZIDZEYOJLFI-UHFFFAOYSA-N	163.162	-2.143	0	50	AAAA	
OC1CCN([C@H]2CNC[C@@H]2O)CC1	601012597	QYDFISCXXHJSEY-IUCAKERBSA-N	186.255	-1.224	0	50	AAAA	
COC[C@@H](N)C1(O)COC1	958528898	YEVIODAKIVYTDK-RXMQYKEDSA-N	147.174	-1.279	0	50	AAAA	
CN1CCC[C@](O)(CN)C1=O	67425134	QTRBIRYLONPOQT-ZETCQYMHSA-N	158.201	-1.072	0	50	AAAA	in-vitro
Cn1nnc2c(C(N)=O)ncn2c1=O	1482184	BPEGJWRSRHCHSN-UHFFFAOYSA-N	194.154	-2.078	0	50	AAAA	fda
O=C1N[C@H]2NC(=O)N([N+](=O)[O-])[C@H]2N1	12343389	JKHUCXGVGAGENO-NHYDCYSISA-N	187.115	-1.832	0	50	AAAA	
Nc1cn[nH]c(=O)c1N	19769992	DIFNKLLRCNWYOC-UHFFFAOYSA-N	126.119	-1.066	0	50	AAAA	
O=C1COC[C@H]2CNCCN12	35309299	MTCWTJKARNZOLR-ZCFIWIBFSA-N	156.185	-1.183	0	50	AAAA	in-vitro
Nc1nc(N)c2c(n1)NC[C@H](CO)N2	144100267	PNJIYVKCMQLCPQ-GSVOUGTGSA-N	196.214	-1.161	0	50	AAAA	
CN1CCN(C2CNC2)CC1=O	82774888	JUVHXMNFPMUCMM-UHFFFAOYSA-N	169.228	-1.268	0	50	AAAA	
CN1C(=O)NCC12CNC2	96904987	VCSSOKBEBXXSDV-UHFFFAOYSA-N	141.174	-1.017	0	50	AAAA	in-vitro
NC(=O)N[C@H]1NC(=O)NC1=O	1843029	POJWUDADGALRAB-SFOWXEAESA-N	158.117	-2.180	0	50	AAAA	endogenous,world
O=C(O)C[C@@H]1NC(=O)CNC1=O	4899709	STTIAONCINEOLF-VKHMYHEASA-N	172.140	-1.924	0	50	AAAA	in-vitro
O=C1O[C@H](CO)[C@H](O)[C@H]1O	96334560	CUOKHACJLGPRHD-FLRLBIABSA-N	148.114	-2.374	0	50	AAAA	in-vitro
CC(=O)N1CC(O)(C(N)=O)C1	1354103713	ZVRFPJHEVUIZIT-UHFFFAOYSA-N	158.157	-1.935	0	50	AAAA	
O[C@H]1CNC[C@@H]1O	5157086	JCZPOYAMKJFOLA-IMJSIDKUSA-N	103.121	-1.689	0	50	AAAA	in-vitro
CN1CC(=O)N(CC(=O)O)C1=O	4206636	FQTJZLUYYAUJSV-UHFFFAOYSA-N	172.140	-1.035	0	50	AAAA	in-vitro
C[C@@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	306457091	UTJYMNZLKFABJE-JAIWFUSLSA-N	162.185	-1.530	0	50	AAAA	
NC(=O)CC(N)=O	1238428	WRIRWRKPLXCTFD-UHFFFAOYSA-N	102.093	-1.653	0	50	AAAA	in-vitro
NC(=O)C(N)C(N)=O	1674132	GFQBSQXXHYLABK-UHFFFAOYSA-N	117.108	-2.716	0	50	AAAA	in-vitro
O=C(O)C[C@H](O)[C@H](O)CO	32786028	VBUWJOHKCBQXNU-IUYQGCFVSA-N	150.130	-1.825	0	50	AAAA	endogenous,in-man
NN1CC(O)C1	107114185	HSLXRRPEDWDDQI-UHFFFAOYSA-N	88.110	-1.463	0	50	AAAA	
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4213449	AEMOLEFTQBMNLQ-WAXACMCWSA-N	194.139	-3.129	0	50	AAAA	endogenous,world
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1F	4329337	FIHYONSINSKFAH-DVKNGEFBSA-N	182.147	-2.244	0	50	AAAA	in-vitro
CCCNC(=O)C[C@@H]1NCCNC1=O	66152724	CJZNSORBDPCTQT-ZETCQYMHSA-N	199.254	-1.009	0	50	AAAA	
CC(=O)N[C@@H](CO)C(=O)O	158173	JJIHLJJYMXLCOY-BYPYZUCNSA-N	147.130	-1.432	0	50	AAAA	endogenous,in-man
N=C(N)NCCS(=O)(=O)O	4095756	JKLRIMRKZBSSED-UHFFFAOYSA-N	167.190	-1.643	0	50	AAAA	endogenous,in-man
CN1CCN([C@H]2COC[C@@H]2N)CC1	29866061	OJANKABONAWVQQ-IUCAKERBSA-N	185.271	-1.040	0	50	AAAA	in-vitro
CS(=O)(=O)N1CCO[C@H](CN)C1	11887437	JYDKRSKRMGGEBM-ZCFIWIBFSA-N	194.256	-1.395	0	50	AAAA	in-vitro
O=C1NC[C@@H](CO)C(=O)N1	13511682	PHZYVYNJYQDDHK-VKHMYHEASA-N	144.130	-1.566	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](N)[C@H]1O	39090496	GJFIBNOHCLHAOT-XUUWZHRGSA-N	193.199	-2.601	0	50	AAAA	in-vitro
OCc1cn(C2CNC2)nn1	96032172	VUPXRFREZQRQCV-UHFFFAOYSA-N	154.173	-1.085	0	50	AAAA	
COC(=O)[C@@H](N)c1cn(C)nn1	259805746	KJUUMWLYWOHBDM-YFKPBYRVSA-N	170.172	-1.012	0	50	AAAA	
NS(=O)(=O)NC1=NCCOC1	1535643777	NMVPHHFHDZFLBX-UHFFFAOYSA-N	179.201	-1.792	0	50	AAAA	
N[C@H]1COC1=O	33369666	NEUYIGRTSOYBCJ-REOHCLBHSA-N	87.078	-1.130	0	50	AAAA	
CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	261509918	DSCFFEYYQKSRSV-OUIVRQFQSA-N	194.183	-3.181	0	50	AAAA	
O=C1NS(=O)(=O)[C@@H]2CCCN[C@H]12	306575900	KACIOJPSSPRLQD-UHNVWZDZSA-N	190.224	-1.433	0	50	AAAA	
O=C1CN[C@H](C2NCCCN2)CN1	669378775	MTYWAJASHMOGME-LURJTMIESA-N	184.243	-2.017	0	50	AAAA	
Cn1cnc2[nH]c(=O)[nH]c(=O)c21	391789	PFWLFWPASULGAN-UHFFFAOYSA-N	166.140	-1.050	0	50	AAAA	endogenous,world
O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	3830569	HZZVJAQRINQKSD-PBFISZAISA-N	199.162	-1.096	0	50	AAAA	biogenic,fda
OC1CNCCNC1	26896718	SJLSQITZGUTOMN-UHFFFAOYSA-N	116.164	-1.460	0	50	AAAA	
NS(=O)(=O)CCCn1cnnn1	169121038	BPXOARTXPMEAGO-UHFFFAOYSA-N	191.216	-1.648	0	50	AAAA	
NC[C@@H]1C[C@@H](O)[C@@H](O)C[C@@H]1C(=O)O	1857782080	MJQYXYKNKUQFHK-YTLHQDLWSA-N	189.211	-1.222	0	50	AAAA	
OC[C@@H]1CCNC[C@@H]1O	38532509	COQKGJIYPZVMSJ-WDSKDSINSA-N	131.175	-1.051	0	50	AAAA	in-vitro
N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	101107523	WCWOEQFAYSXBRK-AIECOIEWSA-N	179.172	-3.255	0	50	AAAA	in-vitro
O=C(O)[C@@]1(O)C[C@H](O)[C@@H](O)[C@H](O)C1	245228054	AAWZDTNXLSGCEK-WRLPILLBSA-N	192.167	-2.321	0	50	AAAA	biogenic,in-vitro
COC[C@@](O)(CO)CNC(=O)CO	1875299627	QAQFURGHRHZNDF-ZETCQYMHSA-N	193.199	-2.535	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	1529206	WQZGKKKJIJFFOK-RUTHBDMASA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
Nc1cn[nH]c(=O)n1	16951303	SVXNJCYYMRMXNM-UHFFFAOYSA-N	112.092	-1.253	0	50	AAAA	in-vitro
Nc1ncc(CCO)c(=O)[nH]1	17174414	VSOSGJQIFLDIGJ-UHFFFAOYSA-N	155.157	-1.113	0	50	AAAA	
n1nc(Nc2nn[nH]n2)n[nH]1	4575351	RVXHYSAOMMVOCQ-UHFFFAOYSA-N	153.109	-1.544	0	50	AAAA	
O[C@@H]1CNC[C@H]1N1CCOCC1	82524041	XTYNAFYREQNMKG-HTQZYQBOSA-N	172.228	-1.349	0	50	AAAA	in-vitro
COC(=O)[C@H]1C(=O)CNC1=O	100654371	GQEDOGKXSMQIRV-BYPYZUCNSA-N	157.125	-1.526	0	50	AAAA	in-vitro
O=C(O)[C@H](O)C1(O)CCOCC1	757092520	MYHZLBWJTRTNNN-YFKPBYRVSA-N	176.168	-1.027	0	50	AAAA	
O=C(O)[C@@H](O)[C@@H](O)CO	901058	JPIJQSOTBSSVTP-HRFVKAFMSA-N	136.103	-2.215	0	50	AAAA	in-vitro
Nc1n[nH]c(=O)[nH]1	5425396	XOHBRLLZSIGHDE-UHFFFAOYSA-N	100.081	-1.320	0	50	AAAA	in-vitro
OC[C@H](O)[C@H](O)[C@H](O)CO	100014205	HEBKCHPVOIAQTA-ZXFHETKHSA-N	152.146	-2.946	0	50	AAAA	endogenous,in-man
NCCN1CCNC(=O)C1	22219288	KMMBJDNXKWZSLX-UHFFFAOYSA-N	143.190	-1.623	0	50	AAAA	in-vitro
OC1CCN([C@H]2CNC[C@H]2O)CC1	601012596	QYDFISCXXHJSEY-DTWKUNHWSA-N	186.255	-1.224	0	50	AAAA	
OCCOCCN1CCNCC1	19202477	FLNQAPQQAZVRDA-UHFFFAOYSA-N	174.244	-1.100	0	50	AAAA	in-vitro
NNc1nc(N)cc(=O)[nH]1	36644131	WKEKLUNEDDPJSX-UHFFFAOYSA-N	141.134	-1.362	0	50	AAAA	
O=C(O)[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O	71773893	AHCUQBDGRGSSEA-AMYPTYOASA-N	194.139	-3.128	0	50	AAAA	
Cn1ccn2c(CCN)nnc2c1=O	584883855	SCTVOJYVMZEEST-UHFFFAOYSA-N	193.210	-1.071	0	50	AAAA	
O=C(O)[C@H]1NC[C@@H]2[C@H](C(=O)O)[C@H]12	3995766	UNNFLFDQCHJXPI-QTBDOELSSA-N	171.152	-1.010	0	50	AAAA	in-vitro
O=C(O)[C@H]1CNC[C@@H]1CO	4203973	VVGDGTNZNREEHN-UHNVWZDZSA-N	145.158	-1.101	0	50	AAAA	
O=C1C[C@@H](C(=O)O)NC(=S)N1	5426374	NQHUURCQMWOKLE-REOHCLBHSA-N	174.181	-1.166	0	50	AAAA	
Cn1nnnc1N	16890072	GTKOKCQMHAGFSM-UHFFFAOYSA-N	99.097	-1.208	0	50	AAAA	in-vitro
CN1C(=O)CO[C@H]2CNC[C@H]21	238301137	MUHXQUJVFLXNDX-RITPCOANSA-N	156.185	-1.185	0	50	AAAA	
O=C1NC[C@@]2(CO)COCCN12	705534156	BWXBJOOIPDJUCL-SSDOTTSWSA-N	172.184	-1.227	0	50	AAAA	
O=C1CO[C@@H](CO)CN1	26898040	DMELBDGPDOJCTC-SCSAIBSYSA-N	131.131	-1.506	0	50	AAAA	in-vitro
NC[C@@H](O)CN1CCOCC1	1233468	YSGPOQDTHDLUGE-SSDOTTSWSA-N	160.217	-1.362	0	50	AAAA	in-vitro
O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O	4245654	SXZYCXMUPBBULW-SKNVOMKLSA-N	178.140	-3.013	0	50	AAAA	endogenous,in-man
N[C@H]1CNC(=O)C1	16837744	JIMSBKAHGYGPLD-GSVOUGTGSA-N	100.121	-1.166	0	50	AAAA	biogenic,in-vitro
COC(=O)[C@@H](N)CC(N)=O	21991932	XWBUDPXCXXQEOU-VKHMYHEASA-N	146.146	-1.638	0	50	AAAA	
OC[C@H](O)CN1CCC[C@@H](O)C1	217578358	HJVBWDYPWRRNCN-HTQZYQBOSA-N	175.228	-1.204	0	50	AAAA	in-vitro
COC[C@H](N)C1(O)COC1	958528899	YEVIODAKIVYTDK-YFKPBYRVSA-N	147.174	-1.279	0	50	AAAA	
O=c1[nH]nc2n(c1=O)CCOC2	1857779471	WTOITWZBDMCSBM-UHFFFAOYSA-N	169.140	-1.538	0	50	AAAA	
Nc1ncc(CC(=O)O)c(=O)[nH]1	14001667	NVRQNLJDHWJQLO-UHFFFAOYSA-N	169.140	-1.021	0	50	AAAA	in-vitro
Nc1nnc(S(N)(=O)=O)s1	16969869	VGMVBPQOACUDRU-UHFFFAOYSA-N	180.214	-1.232	0	50	AAAA	in-vivo
N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1N	22581378	VUBSFQDNXFFAPF-VFUOTHLCSA-N	178.188	-3.289	0	50	AAAA	
COC(=O)C[C@@H]1NCCNC1=O	36007031	IPEHBEGTVNYMPV-YFKPBYRVSA-N	172.184	-1.363	0	50	AAAA	in-vitro
C[C@H](O)[C@@H](O)C(=O)O	1695856	LOUGYXZSURQALL-STHAYSLISA-N	120.104	-1.187	0	50	AAAA	endogenous,in-vitro
O=C(O)CN1C[C@@H](O)CC1=O	12647822	BMOXYLBGPIDAAN-BYPYZUCNSA-N	159.141	-1.336	0	50	AAAA	in-vitro
CN1CCN[C@@H](C(=O)O)C1	23094284	LJMBMKKMKAFQAV-RXMQYKEDSA-N	144.174	-1.025	0	50	AAAA	in-vitro
COC(=O)[C@H](N)[C@@H](C)O	34924611	TVHCXXXXQNWQLP-QWWZWVQMSA-N	133.147	-1.133	0	50	AAAA	in-vitro
Nc1ncnn1CC(=O)O	70824964	OEKHDOIVZFNTEX-UHFFFAOYSA-N	142.118	-1.055	0	50	AAAA	
COC[C@](O)(CN)CO	1772716090	OKOICYLQJCAZRP-YFKPBYRVSA-N	135.163	-1.685	0	50	AAAA	
C[C@H](O)[C@@H](N)C(=O)O	1747073	AYFVYJQAPQTCCC-STHAYSLISA-N	119.120	-1.221	0	50	AAAA	endogenous,in-vitro
O[C@H]1OC[C@@H](O)[C@@H]1O	4097149	FMAORJIQYMIRHF-UZBSEBFBSA-N	120.104	-1.943	0	50	AAAA	in-vitro
N[C@H]1CCNC1=O	19737052	YNDAMDVOGKACTP-VKHMYHEASA-N	100.121	-1.166	0	50	AAAA	in-vitro
N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@@H]21	100058107	YASVRZWVUGJELU-SUXKVKKRSA-N	187.151	-1.502	0	50	AAAA	in-vitro
COC(=O)[C@@H]1CS(=O)(=O)N1	238342643	MBYZHIKXDPJMMU-VKHMYHEASA-N	165.170	-1.539	0	50	AAAA	
O=C1OC[C@]2(CO)NCC[C@H]12	1772717014	NHPJLGXDZSPJDQ-VDTYLAMSSA-N	157.169	-1.116	0	50	AAAA	
COC[C@](O)(CO)CNC(=O)CO	1875299626	QAQFURGHRHZNDF-SSDOTTSWSA-N	193.199	-2.535	0	50	AAAA	
CO[C@@H]1O[C@H]2[C@H](O)C(=O)O[C@H]2[C@H]1O	5669942	BSFXLEYEQVTKFZ-SDDMPLOYSA-N	190.151	-1.995	0	50	AAAA	
O=C(O)[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O	14584282	QPIYPWGWBLCOPY-JHPWVXFVSA-N	164.113	-2.490	0	50	AAAA	
CN1CC(=O)N[C@H](CC(=O)O)C1=O	205361606	LRHURZNAQRPNPG-SCSAIBSYSA-N	186.167	-1.582	0	50	AAAA	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	8551408	NBFWIISVIFCMDK-QMKXCQHVSA-N	180.156	-2.466	0	50	AAAA	endogenous,in-vitro
OC1C(O)C(O)C(O)C(O)C1O	1530357	CDAISMWEOUEBRE-UHFFFAOYSA-N	180.156	-3.835	0	50	AAAA	in-vivo,metabolite
NNc1nc2nonc2nc1NN	4342506	MBFGKQUIQMEAOX-UHFFFAOYSA-N	182.147	-1.416	0	50	AAAA	
N[C@H](Cc1ncn[nH]1)C(=O)O	6119235	CAPORZWUTKSILW-GSVOUGTGSA-N	156.145	-1.241	0	50	AAAA	in-vitro
O[C@@H]1[C@@H]2C[C@H](CN2)[C@H]1O	306335800	SXXKDKGXKJEHOM-JGWLITMVSA-N	129.159	-1.300	0	50	AAAA	
O=C(O)CS(=O)(=O)CC(=O)O	1609553	WDYRPTWUNMHTJL-UHFFFAOYSA-N	182.153	-1.430	0	50	AAAA	in-vitro
CNC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	9231862	MBBZMMPHUWSWHV-ZTYPAOSTSA-N	195.215	-3.358	0	50	AAAA	in-vitro
NCC[C@@H](O)C(=O)O	2019612	IVUOMFWNDGNLBJ-GSVOUGTGSA-N	119.120	-1.219	0	50	AAAA	in-vitro
N[C@H]1[C@H](O)[C@H](O)C[C@H](O)[C@@H]1O	306471077	YUWYZNZBXAIRNG-CXHRGSOZSA-N	163.173	-2.839	0	50	AAAA	
N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	3830889	MSWZFWKMSRAUBD-AIECOIEWSA-N	179.172	-3.255	0	50	AAAA	in-vitro,metabolite
CN1C[C@@H](C(N)=O)CC1=O	6129985	XDNQKOAFGDBANV-BYPYZUCNSA-N	142.158	-1.050	0	50	AAAA	in-vitro
O=C(O)[C@@H]1Cn2cnnc2CN1	575468482	XMEPPMOAOUWOBU-BYPYZUCNSA-N	168.156	-1.166	0	50	AAAA	
CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2042990	HOVAGTYPODGVJG-UOYQFSTFSA-N	194.183	-2.567	0	50	AAAA	biogenic
O=C1C[C@]2(CCNC2)NCCN1	616573696	KFVVLBUPDHNXJU-QMMMGPOBSA-N	169.228	-1.172	0	50	AAAA	
NC(=O)CCS(=O)CCC(N)=O	2484657	UNOFOROFKPDPKA-UHFFFAOYSA-N	192.240	-1.514	0	50	AAAA	
N=C(N)N1CCN(CCO)CC1	5376097	WOTAZBCLPKZQEW-UHFFFAOYSA-N	172.232	-1.510	0	50	AAAA	
NC(=O)OC[C@@H](N)C(=O)O	1716967	MYFVWSDZEBSNKM-UWTATZPHSA-N	148.118	-1.506	0	50	AAAA	in-vitro
NC(=O)[C@@H](N)CCC[C@H](N)C(=O)O	13513248	FNJZWXAALSPDGJ-WHFBIAKZSA-N	189.215	-1.619	0	50	AAAA	
COC(=O)[C@H](O)[C@H](O)[C@@H](O)CO	14885963	JWILWRLEBBNTFH-VPENINKCSA-N	180.156	-2.766	0	50	AAAA	
Cn1nc(C(=O)O)[nH]c1=O	82522342	PWELPWHVKYHTOK-UHFFFAOYSA-N	143.102	-1.193	0	50	AAAA	
COC(=O)c1nnn2c1C(=O)NCC2	96032990	FGJUSYZUKBHHFS-UHFFFAOYSA-N	196.166	-1.192	0	50	AAAA	
Cn1ncnc1P(=O)(O)O	168734607	MPKULESOQOOGKN-UHFFFAOYSA-N	163.073	-1.382	0	50	AAAA	
CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	2563260	ZBDGHWFPLXXWRD-ARQDHWQXSA-N	164.157	-1.928	0	50	AAAA	in-vitro
C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O	6499605	IRKXGKIPOMIQOD-QYESYBIKSA-N	166.148	-1.217	0	50	AAAA	in-vitro
NC[C@@H]1CCNC[C@@H]1O	95743434	RQEXJRROGBIXMM-WDSKDSINSA-N	130.191	-1.085	0	50	AAAA	
NS(=O)(=O)C1(C(=O)O)CC1	116168536	XFKCKJYYHGZGFQ-UHFFFAOYSA-N	165.170	-1.108	0	50	AAAA	
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	3794714	LXBIFEVIBLOUGU-JGWLITMVSA-N	163.173	-2.967	0	50	AAAA	endogenous,world
NCCS(=O)(=O)N1CCNCC1	12363383	OJIVLWDRYFSBGU-UHFFFAOYSA-N	193.272	-1.820	0	50	AAAA	in-vitro
CNCC(=O)NCCN(C)C	19503824	NLCSJVHTLNDBLJ-UHFFFAOYSA-N	159.233	-1.116	0	50	AAAA	
CCN1C(=O)CNCC1=O	49804467	ZBLVYMRAJYGHME-UHFFFAOYSA-N	142.158	-1.035	0	50	AAAA	in-vitro
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	896169	WQZGKKKJIJFFOK-BYIBVSMXSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
O=C1NCCNC12CCNCC2	51925121	CHDMTSGOYLFAAG-UHFFFAOYSA-N	169.228	-1.172	0	50	AAAA	in-vitro
CC1(C)NC(=O)[C@H]2C[C@H](O)CN2C1=O	205361295	YYRCAUCEKVOTRM-NTSWFWBYSA-N	198.222	-1.143	0	50	AAAA	
COCCOCCOC[C@H](O)CN	157288390	CFRPESPLEZFBKM-MRVPVSSYSA-N	193.243	-1.014	0	50	AAAA	
O=C(CO)[C@@H](O)CO	901231	UQPHVQVXLPRNCX-VKHMYHEASA-N	120.104	-2.099	0	50	AAAA	endogenous,in-man
COC(=O)c1c[nH]c(=O)[nH]c1=O	1608199	LNFWHIMRFZBBFO-UHFFFAOYSA-N	170.124	-1.150	0	50	AAAA	
NC[C@@H](O)CC[C@@H](N)C(=O)O	1719889	YSMODUONRAFBET-CRCLSJGQSA-N	162.189	-1.502	0	50	AAAA	endogenous,in-vitro
O[C@@H]1[C@H](O)[C@H](O)[C@H](O)C[C@H]1O	256080898	IMPKVMRTXBRHRB-DGPNFKTASA-N	164.157	-2.805	0	50	AAAA	biogenic,in-vitro
C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	4095990	VASLEPDZAKCNJX-KLVWXMOXSA-N	162.141	-1.986	0	50	AAAA	in-vitro
CN(N)c1cc(=O)[nH]c(N)n1	17060231	AESGJYVQDCJVQY-UHFFFAOYSA-N	155.161	-1.338	0	50	AAAA	
NC[C@@H](O)CO	1694432	KQIGMPWTAHJUMN-GSVOUGTGSA-N	91.110	-1.702	0	50	AAAA	in-vitro
CN1C(=O)COC[C@H]1CO	147635961	VARQKLKKURHTHL-RXMQYKEDSA-N	145.158	-1.164	0	50	AAAA	
COC(=O)[C@H](N)CCCNC(N)=O	34770241	JVJIDUNQGFPNLO-RXMQYKEDSA-N	189.215	-1.065	0	50	AAAA	
CN(C)C[C@H](O)CN1CCNCC1	39115226	XKRGAJNKRIMNGG-VIFPVBQESA-N	187.287	-1.186	0	50	AAAA	in-vitro
O=C1NCC(O)CN1	1670680	PZSCGIVZIUKDAJ-UHFFFAOYSA-N	116.120	-1.340	0	50	AAAA	in-vitro
Cn1nnc(C[C@H](N)C(=O)O)n1	212464709	KPLDEWICBOIBAF-VKHMYHEASA-N	171.160	-1.836	0	50	AAAA	
NC(=O)[C@@H]1CC(=O)NCCN1	1775953892	RUZDZKUNYQUIKL-BYPYZUCNSA-N	157.173	-2.050	0	50	AAAA	
COC[C@H](O)CN	2263861	IDSWHVZEQHESIJ-SCSAIBSYSA-N	105.137	-1.048	0	50	AAAA	in-vitro
O=C(O)[C@H](O)CCO	3651026	UFYGCFHQAXXBCF-GSVOUGTGSA-N	120.104	-1.186	0	50	AAAA	endogenous,in-man
O=C(O)[C@H](CO)OP(=O)(O)O	3869231	GXIURPTVHJPJLF-REOHCLBHSA-N	186.056	-1.459	0	50	AAAA	endogenous,in-man
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	895055	WQZGKKKJIJFFOK-KGJVWPDLSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
COC(=O)[C@@H](O)CCN	71186808	HXGXFXBXPGNZKO-BYPYZUCNSA-N	133.147	-1.131	0	50	AAAA	
O=c1cccnn1C[C@H](O)CO	122308652	HWTWSACFQJIFQE-LURJTMIESA-N	170.168	-1.404	0	50	AAAA	
O=C1CN[C@@]2(CCNC2)CCN1	2325712106	LPIBOBIEOHTKBE-QMMMGPOBSA-N	169.228	-1.172	0	50	AAAA	
O=C(O)[C@@H](O)[C@H](O)CO	901060	JPIJQSOTBSSVTP-GBXIJSLDSA-N	136.103	-2.215	0	50	AAAA	endogenous,in-man
OC[C@H]1OC=C[C@@H](O)[C@H]1O	4284521	YVECGMZCTULTIS-HSUXUTPPSA-N	146.142	-1.387	0	50	AAAA	in-vitro,metabolite
NC(=O)[C@H]1OCC[C@H]1N	575466868	KKNGTMZDYOWLEM-DMTCNVIQSA-N	130.147	-1.412	0	50	AAAA	
O=C(O)[C@@H](O)C1(O)CCOCC1	757092465	MYHZLBWJTRTNNN-RXMQYKEDSA-N	176.168	-1.027	0	50	AAAA	
O=C1CN[C@]2(CCNC2)CCN1	2325712105	LPIBOBIEOHTKBE-MRVPVSSYSA-N	169.228	-1.172	0	50	AAAA	
N[C@H]1CS(=O)(=O)C[C@H]1O	19300963	REXPOWCRPFUCHS-IUYQGCFVSA-N	151.187	-1.897	0	50	AAAA	in-vitro
N=C(NN)NN	51951711	JGGFDEJXWLAQKR-UHFFFAOYSA-N	89.102	-2.152	0	50	AAAA	in-vitro
O[C@H]1[C@H](O)CO[C@H]1O	4097148	FMAORJIQYMIRHF-FLRLBIABSA-N	120.104	-1.943	0	50	AAAA	in-vitro
OC[C@H](O)CN1CCC[C@H](O)C1	227373919	HJVBWDYPWRRNCN-JGVFFNPUSA-N	175.228	-1.204	0	50	AAAA	in-vitro
NC[C@@H](O)C(=O)O	2034713	BMYNFMYTOJXKLE-UWTATZPHSA-N	105.093	-1.609	0	50	AAAA	in-vitro
COC(=O)C[C@@H](N)C(=O)O	2560671	SBRYFUVVWOMLLP-GSVOUGTGSA-N	147.130	-1.039	0	50	AAAA	in-vitro
O=S(=O)(O)CCS(=O)(=O)O	3812991	AFAXGSQYZLGZPG-UHFFFAOYSA-N	190.198	-1.238	0	50	AAAA	in-man
OC[C@H]1O[C@@H](O)[C@H](O)C[C@@H]1O	13547141	RJDIFQMDPPUATQ-SLPGGIOYSA-N	164.157	-2.192	0	50	AAAA	in-vitro
Nc1ccn(CC(=O)O)c(=O)n1	91362095	KBCRUFBERFZWQS-UHFFFAOYSA-N	169.140	-1.090	0	50	AAAA	
OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100052912	CLVUFWXGNIFGNC-OVHBTUCOSA-N	193.199	-3.606	0	50	AAAA	in-vivo
NCCNCCO	6021259	LHIJANUOQQMGNT-UHFFFAOYSA-N	104.153	-1.473	0	50	AAAA	in-vitro
N[C@@H]1C[C@H](O)[C@H](O)C1	307713610	BZYZDDQTPCPKNV-ZXFHETKHSA-N	117.148	-1.171	0	50	AAAA	
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	13551887	NBFWIISVIFCMDK-MGCNEYSASA-N	180.156	-2.466	0	50	AAAA	endogenous,in-vitro
NC[C@@H]1O[C@H](O)[C@H](N)[C@H](O)[C@@H]1O	101132655	SQTHUUHOUPJYLK-KGJVWPDLSA-N	178.188	-3.289	0	50	AAAA	
O=C1CNC(=O)N1	5133259	WJRBRSLFGCUECM-UHFFFAOYSA-N	100.077	-1.174	0	50	AAAA	in-vitro
OC[C@@H]1O[C@H](O)[C@H](CO)O[C@@H]1O	250641992	HQAMJDIBKAKYMU-BXKVDMCESA-N	180.156	-2.608	0	50	AAAA	in-vitro
NCC(=O)N1C[C@H](O)C[C@H]1C(=O)O	1575497	ZJQXGJBINIMBOY-UHNVWZDZSA-N	188.183	-2.009	0	50	AAAA	endogenous,in-man
N[C@@H](C(=O)O)[C@H](O)C(=O)O	3875091	YYLQUHNPNCGKJQ-NCGGTJAESA-N	149.102	-2.156	0	50	AAAA	biogenic,in-vitro
OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O	1532750	LKDRXBCSQODPBY-KCDKBNATSA-N	180.156	-3.220	0	50	AAAA	biogenic
CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3831028	MBBZMMPHUWSWHV-BNHYGAARSA-N	195.215	-3.358	0	50	AAAA	in-vitro
N[C@@H](CN(O)N=O)C(=O)O	4214744	MLFKVJCWGUZWNV-REOHCLBHSA-N	149.106	-1.229	0	50	AAAA	biogenic,investigational
CS(=O)(=O)c1n[nH]c(N)n1	8238045	QLBGRINOCGRGMD-UHFFFAOYSA-N	162.174	-1.210	0	50	AAAA	in-vitro
O=C(O)[C@H](O)CO	895140	RBNPOMFGQQGHHO-UWTATZPHSA-N	106.077	-1.576	0	50	AAAA	endogenous,in-man
O=C(O)C(=O)C[C@H](O)CO	1532725	UQIGQRSJIKIPKZ-VKHMYHEASA-N	148.114	-1.617	0	50	AAAA	in-vitro
NCC(=O)N[C@@H](CO)C(=O)O	1635605	BCCRXDTUTZHDEU-VKHMYHEASA-N	162.145	-2.493	0	50	AAAA	endogenous,in-man
CN(C)C[C@H](O)CN	19255182	QIDAFVGPTLOALB-RXMQYKEDSA-N	118.180	-1.132	0	50	AAAA	in-vitro
Cn1c(C(=O)O)cc(=O)n(C)c1=O	2172610	ZXDYFTWNWCMEOS-UHFFFAOYSA-N	184.151	-1.218	0	50	AAAA	in-vitro
C[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2384800	SSJMZMUVNKEENT-IMJSIDKUSA-N	176.172	-2.105	0	50	AAAA	endogenous,in-man
O=C([C@@H](O)[C@@H](O)CO)[C@H](O)CO	4095647	DWJZKGYQNOQQEZ-LMVFSUKVSA-N	180.156	-3.377	0	50	AAAA	
Cn1cc(O)c(=O)n(C)c1=O	1559174	YUAQZUMPJSCOHF-UHFFFAOYSA-N	156.141	-1.210	0	50	AAAA	in-vitro
N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1	32628523	XZFMJVJDSYRWDQ-AWFVSMACSA-N	174.156	-1.785	0	50	AAAA	in-vivo
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2O1	227129658	YIVCNZGGUNBMBP-QWWZWVQMSA-N	177.181	-1.108	0	50	AAAA	
O=C1NC(=O)[C@H](CO)N1	1603599	CBRIRBXLTFAPOM-REOHCLBHSA-N	130.103	-1.813	0	50	AAAA	in-vitro
NC(=O)[C@H](O)[C@@H](O)C(N)=O	1670851	GRMNJXQBRPJVQV-JCYAYHJZSA-N	148.118	-3.321	0	50	AAAA	
O=C(O)[C@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	4028087	XECPAIJNBXCOBO-AJSXGEPRSA-N	192.123	-2.921	0	50	AAAA	endogenous,in-vitro
O=C1NC[C@H]2CNC[C@@H]12	84325091	SYPKIQNBMOELDJ-RFZPGFLSSA-N	126.159	-1.048	0	50	AAAA	
O=C1CC[C@@H](N[C@H]2CCNC2)C(=O)N1	86730853	DSAVVNBGXYVQCF-NKWVEPMBSA-N	197.238	-1.257	0	50	AAAA	
O=C(O)[C@@H]1C(=CCO)O[C@@H]2CC(=O)N12	1857524329	HZZVJAQRINQKSD-RQJHMYQMSA-N	199.162	-1.096	0	50	AAAA	
CC(=O)N1CC(=O)N(C(C)=O)CC1=O	167547	CBBKKVPJPRZOCM-UHFFFAOYSA-N	198.178	-1.250	0	50	AAAA	
NS(=O)(=O)CCn1cnnn1	200195979	FAEJNSHGZPQIII-UHFFFAOYSA-N	177.189	-2.038	0	50	AAAA	
Cn1c(=O)[nH]c2nc(O)[nH]c(=O)c21	1845978	YHNNPKUFPWLTOP-UHFFFAOYSA-N	182.139	-1.345	0	50	AAAA	endogenous,in-man
C[C@@H](O)[C@@H](O)CO	2037829	YAXKTBLXMTYWDQ-DMTCNVIQSA-N	106.121	-1.280	0	50	AAAA	endogenous,in-man
NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	16891471	JCZPMGDSEAFWDY-QMKXCQHVSA-N	195.171	-4.092	0	50	AAAA	
COC(=O)[C@H]1CNCCN1	38339068	ODQZNBWVRPKMKN-RXMQYKEDSA-N	144.174	-1.279	0	50	AAAA	in-vitro
CC1(C)NC(=O)[C@H]2C[C@@H](O)CN2C1=O	205361285	YYRCAUCEKVOTRM-PHDIDXHHSA-N	198.222	-1.143	0	50	AAAA	
Cn1cnc2c(=O)[nH]c(=O)n(C)c21	388636	HEOWZFHIJSYJIC-UHFFFAOYSA-N	180.167	-1.040	0	50	AAAA	
NC1[C@@H]2CS(=O)(=O)C[C@@H]12	211858147	OHGMDNVZDOEAHU-QWWZWVQMSA-N	147.199	-1.012	0	50	AAAA	
COC(=O)[C@@H]1CN(C)C(=O)CN1	238340310	ZEMFVTKYEXRSHW-YFKPBYRVSA-N	172.184	-1.410	0	50	AAAA	
O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4097542	AEMOLEFTQBMNLQ-DTEWXJGMSA-N	194.139	-3.129	0	50	AAAA	endogenous,in-man
O=C1CS(=O)(=O)CCN1	5494891	JQLQRTIYJFIXIE-UHFFFAOYSA-N	149.171	-1.469	0	50	AAAA	
O=C(CO)N1CCOCC1	11638841	PHCSTEJVICOGEJ-UHFFFAOYSA-N	145.158	-1.163	0	50	AAAA	in-vitro
NCC1(CO)COC1	15021448	GGYZOSLAJSUXRM-UHFFFAOYSA-N	117.148	-1.046	0	50	AAAA	in-vitro
Cn1nc(N)nc1N	1722583	REFNCKLJAUXDRN-UHFFFAOYSA-N	113.124	-1.021	0	50	AAAA	
CN1C[C@@H](C(=O)O)NCC1=O	218650274	MCOANTBSWLGVEX-BYPYZUCNSA-N	158.157	-1.499	0	50	AAAA	
O=CO[C@@H]1C[C@H](C(=O)O)N(C=O)C1	220729339	DVZWZLHIJNIVKR-PHDIDXHHSA-N	187.151	-1.157	0	50	AAAA	
OCc1cn(C[C@H]2CNCCO2)nn1	1246058268	ROWLZBZVXIBXTF-MRVPVSSYSA-N	198.226	-1.241	0	50	AAAA	
O=C(O)CN[C@H]1CCS(=O)(=O)C1	3865776	NLJKAAYXSDTMSI-YFKPBYRVSA-N	193.224	-1.152	0	50	AAAA	in-vitro
O=C1N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	71775078	YEWOHTVJCCDCCS-LKELSTGYSA-N	191.139	-3.348	0	50	AAAA	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2O1	1775971685	YIVCNZGGUNBMBP-IUYQGCFVSA-N	177.181	-1.108	0	50	AAAA	
CNC[C@H](O)CO	2572186	WOMTYMDHLQTCHY-BYPYZUCNSA-N	105.137	-1.441	0	50	AAAA	in-vitro
Nc1nncn1N	4152201	VVICLQXCPOEFTM-UHFFFAOYSA-N	99.097	-1.426	0	50	AAAA	in-vitro
CC(=O)N1CN(C(C)=O)[C@H](O)[C@@H]1O	12631371	UNVDEKZKNWGICE-KNVOCYPGSA-N	188.183	-1.709	0	50	AAAA	
CCOC(=O)[C@@H](N)CO	20230744	GKCXXDSWWDWUHS-BYPYZUCNSA-N	133.147	-1.131	0	50	AAAA	biogenic,in-vitro
O=CO[C@H]1C[C@H](C(=O)O)N(C=O)C1	220729275	DVZWZLHIJNIVKR-NTSWFWBYSA-N	187.151	-1.157	0	50	AAAA	
COC(=O)CNC(=O)[C@H](C)N	2530786	SEGPJFKYVJYBFH-BYPYZUCNSA-N	160.173	-1.377	0	50	AAAA	
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](F)[C@@H]1O	4329336	BUMRBAMACDBPKO-RXRWUWDJSA-N	182.147	-2.244	0	50	AAAA	
OCC1(CO)CNC1	95929146	JAXQPBINKGFTPK-UHFFFAOYSA-N	117.148	-1.439	0	50	AAAA	in-vitro
O[Br+2](O)O	1857524303	DYRKUKBTNINVOS-UHFFFAOYSA-N	130.925	-1.671	0	50	AAAA	
O[C@H]1CO[C@@H](O)[C@@H]1O	1530432	FMAORJIQYMIRHF-PZGQECOJSA-N	120.104	-1.943	0	50	AAAA	
O=C(O)C[C@H](O)C(=O)O	895074	BJEPYKJPYRNKOW-REOHCLBHSA-N	134.087	-1.093	0	50	AAAA	endogenous,investigational
Nc1c[nH]c(=O)[nH]c1=O	1236370	BISHACNKZIBDFM-UHFFFAOYSA-N	127.103	-1.355	0	50	AAAA	in-vivo
O=CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	13549494	DCNMIDLYWOTSGK-HSUXUTPPSA-N	178.140	-3.171	0	50	AAAA	endogenous,in-man
NC(=O)/C=C/C(N)=O	17720254	BSSNZUFKXJJCBG-OWOJBTEDSA-N	114.104	-1.487	0	50	AAAA	in-vitro
COC[C@@H]1NC[C@@H](O)[C@H]1O	210061732	UKOGTGAQFKEZTR-JKUQZMGJSA-N	147.174	-1.674	0	50	AAAA	
NNCCO	19166957	GBHCABUWWQUMAJ-UHFFFAOYSA-N	76.099	-1.558	0	50	AAAA	in-vitro
CC(=O)N1CCNC[C@@H](O)C1	39070606	METAMLGGNJXEMU-SSDOTTSWSA-N	158.201	-1.201	0	50	AAAA	
NCCNCC(=O)O	19366971	PIINGYXNCHTJTF-UHFFFAOYSA-N	118.136	-1.381	0	50	AAAA	in-vitro
C[C@H](N)C(=O)NCC(=O)O	1888744	CXISPYVYMQWFLE-VKHMYHEASA-N	146.146	-1.466	0	50	AAAA	endogenous,in-man
O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	1529214	SRBFZHDQGSBBOR-LECHCGJUSA-N	150.130	-2.582	0	50	AAAA	endogenous,world
O=c1[nH]cc(CCO)c(=O)[nH]1	1607198	WVOOACKBYPVACH-UHFFFAOYSA-N	156.141	-1.402	0	50	AAAA	
NC(=O)[C@@H](N)Cc1cnc[nH]1	5955080	UMMQVDUMUMBTAV-YFKPBYRVSA-N	154.173	-1.235	0	50	AAAA	in-vitro
NCCn1cnnn1	42199365	ZGHVPBISEIPFJS-UHFFFAOYSA-N	113.124	-1.368	0	50	AAAA	in-vitro
O=C1NO[C@@H]2[C@H]1CN[C@H]2C(=O)O	96330722	IOOKKDXVJPSSSC-BXXZVTAOSA-N	172.140	-1.911	0	50	AAAA	in-vitro
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	100055570	CDAISMWEOUEBRE-CDRYSYESSA-N	180.156	-3.835	0	50	AAAA	endogenous,investigational
NS(=O)(=O)Cc1ncon1	157461268	PQRGIBRUODQKFW-UHFFFAOYSA-N	163.158	-1.142	0	50	AAAA	
O=C(O)[C@@H]1C[C@@H](P(=O)(O)O)CN1	206240649	MWVNKKCYYJUERJ-DMTCNVIQSA-N	195.111	-1.021	0	50	AAAA	
O=C1NCC2(CCNCC2)[C@H]1O	1536221795	FPTNRNBLJUOQCU-LURJTMIESA-N	170.212	-1.153	0	50	AAAA	
NC(=O)COCCO	1602258	INNWRDCESBMSQK-UHFFFAOYSA-N	119.120	-1.519	0	50	AAAA	in-vitro
NCCOCCOCCO	1672249	ASDQMECUMYIVBG-UHFFFAOYSA-N	149.190	-1.029	0	50	AAAA	in-vitro
NC(=O)COCC(N)=O	6691141	CNDWHJQEGZZDTQ-UHFFFAOYSA-N	132.119	-2.026	0	50	AAAA	
CC(=O)N[C@@H](CO)C(N)=O	399490	VDQFWSAIURVIGH-BYPYZUCNSA-N	146.146	-2.031	0	50	AAAA	
COC(=O)/C=C/C(=O)NC(N)=O	1608762	DSQHQLPYWULAMJ-NSCUHMNNSA-N	172.140	-1.090	0	50	AAAA	
O=C1CS(=O)(=O)N=C(O)N1	71774318	JPCGXTWIIKBSQB-UHFFFAOYSA-N	164.142	-1.640	0	50	AAAA	
N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O	1532712	GMKMEZVLHJARHF-WHFBIAKZSA-N	190.199	-1.020	0	50	AAAA	endogenous,in-man
COC(=O)C[C@H](N)C(=O)O	1708458	SBRYFUVVWOMLLP-VKHMYHEASA-N	147.130	-1.039	0	50	AAAA	in-vitro
CC(C)C[C@@H](N)C(=O)NCC(N)=O	4545871	YDNRMWLLVUIROM-ZCFIWIBFSA-N	187.243	-1.039	0	50	AAAA	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@H]1O	4578981	WNGXQPRWPICLEF-GUCUJZIJSA-N	164.157	-1.317	0	50	AAAA	
Nc1nc(O)c(N)c(=O)[nH]1	18156496	HWSJQFCTYLBBOF-UHFFFAOYSA-N	142.118	-1.360	0	50	AAAA	in-vivo
N[C@@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@@H]1O	101185450	BQCCAEOLPYCBAE-YDMGZANHSA-N	179.172	-3.255	0	50	AAAA	
NC(=O)CONC(=O)C1CC1	160926529	IBBKQLXYQJDQSL-UHFFFAOYSA-N	158.157	-1.071	0	50	AAAA	
CNCc1nnc2n1CCNC2=O	585139461	HKYVSOMIZBMBEB-UHFFFAOYSA-N	181.199	-1.259	0	50	AAAA	
NC(CO)(CO)CO	896695	LENZDBCJOHFCAS-UHFFFAOYSA-N	121.136	-2.339	0	50	AAAA	fda,metabolite
N[C@@H](CO)C(=O)NCC(=O)O	2384922	WOUIMBGNEUWXQG-VKHMYHEASA-N	162.145	-2.493	0	50	AAAA	endogenous,in-man
COC(=O)CN1CCNC(=O)C1	95192370	PUOQMDOAXJSKPO-UHFFFAOYSA-N	172.184	-1.409	0	50	AAAA	in-vitro
C[C@H](C(=O)O)C(=O)NCC(=O)O	161559313	WVFSQAGWCIATEH-VKHMYHEASA-N	175.140	-1.092	0	50	AAAA	
Nc1cc(=O)[nH]c2nc(CO)nn12	216962129	ZQWROVIRLGDUBL-UHFFFAOYSA-N	181.155	-1.508	0	50	AAAA	
O=S1(=O)C[C@H](O)[C@@H](O)C1	1083909	LDVDYVUZEKIBDP-IMJSIDKUSA-N	152.171	-1.863	0	50	AAAA	in-vitro
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	1532049	BJHIKXHVCXFQLS-UYFOZJQFSA-N	180.156	-3.377	0	50	AAAA	endogenous,in-man
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1	13689464	ZDWQNWWGFIYOOO-ZXZARUISSA-N	176.197	-1.535	0	50	AAAA	
O=C1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O	895502	SXZYCXMUPBBULW-AIHAYLRMSA-N	178.140	-3.013	0	50	AAAA	in-vitro
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	1532814	SHZGCJCMOBCMKK-SXUWKVJYSA-N	164.157	-2.194	0	50	AAAA	endogenous,in-man
CN1C(=O)C(=O)N(C)C(=O)C1=O	1582626	XHCVGZSUZQNRHL-UHFFFAOYSA-N	170.124	-2.030	0	50	AAAA	
Cn1nnc([C@@H](O)CN)n1	4951354	BHQMHFTXGKNOHR-VKHMYHEASA-N	143.150	-1.798	0	50	AAAA	
Cn1cc(S(N)(=O)=O)c(CN)n1	307494270	IJWZHBNSXWGUPU-UHFFFAOYSA-N	190.228	-1.474	0	50	AAAA	
OCCCNCCO	2163760	IFPJFPROEPHIMI-UHFFFAOYSA-N	119.164	-1.049	0	50	AAAA	in-vitro
O=c1[nH]c(O)nc2[nH]nnc12	18123155	KVGVQTOQSNJTJI-UHFFFAOYSA-N	153.101	-1.253	0	50	AAAA	in-vivo
NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1	100467475	BKMPLVDTVGNJRQ-KVTDHHQDSA-N	180.163	-1.202	0	50	AAAA	
OC[C@@]1(O)OC[C@@H](O)[C@H]1O	895277	LQXVFWRQNMEDEE-UOWFLXDJSA-N	150.130	-2.581	0	50	AAAA	in-vitro
NCCS(=O)(=O)N1CCOCC1	11755705	OINANNBISYKCNE-UHFFFAOYSA-N	194.256	-1.393	0	50	AAAA	in-vitro
Cn1cc(C(=O)O)c(=O)n(C)c1=O	11804388	OQOZKHDSUDJUDR-UHFFFAOYSA-N	184.151	-1.218	0	50	AAAA	biogenic
Nc1nc(-n2cnnc2)n[nH]1	42384282	ADCPEYOBPPRFNL-UHFFFAOYSA-N	151.133	-1.032	0	50	AAAA	in-vitro
OB(O)B(O)O	238855662	SKOWZLGOFVSKLB-UHFFFAOYSA-N	89.652	-2.990	0	50	AAAA	in-vitro
O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@]2(CO)O1	100216044	UZNMJFPMOGBOLQ-SPPFEBNGSA-N	195.174	-1.425	0	50	AAAA	
C[C@H]1O[C@H](O)C[C@H](O)[C@@H]1O	3860368	FDWRIIDFYSUTDP-DPYQTVNSSA-N	148.158	-1.165	0	50	AAAA	biogenic,in-vitro
OC[C@@]1(O)CCNC1	95078375	IEVFAEYHOYSFTH-RXMQYKEDSA-N	117.148	-1.297	0	50	AAAA	
COc1c(O)[nH]c(=O)[nH]c1=O	118216881	FGKVVWXNTCPMDF-UHFFFAOYSA-N	158.113	-1.223	0	50	AAAA	
N[C@@H](CS(=O)(=O)O)C(=O)O	4228276	XVOYSCVBGLVSOL-REOHCLBHSA-N	169.158	-1.714	0	50	AAAA	endogenous,in-man
O=C(O)[C@H](O)[C@@H](O)[C@H](O)CO	8551175	QXKAIJAYHKCRRA-FLRLBIABSA-N	166.129	-2.854	0	50	AAAA	endogenous,in-man
CS(=O)(=O)NCCN	19277151	GCDZDXVTDCMNMN-UHFFFAOYSA-N	138.192	-1.506	0	50	AAAA	in-vitro
CN(C)[C@H]1CNC[C@@H]1O	23094266	CLMZWVXBYNBYDL-WDSKDSINSA-N	130.191	-1.119	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4529488	WQZGKKKJIJFFOK-ZSNZIGRDSA-N	180.156	-3.221	0	50	AAAA	in-vitro
COC1(C(=O)O)CS(=O)(=O)C1	257965363	XVESCEGNUFWXQF-UHFFFAOYSA-N	180.181	-1.115	0	50	AAAA	
OC[C@H]1COCCN1	4202898	UCDFBOLUCCNTDQ-YFKPBYRVSA-N	117.148	-1.033	0	50	AAAA	in-vitro
O=S1(=O)C[C@H]2NCCN[C@@H]2C1	32496997	XBPSKZNDAZYXNY-PHDIDXHHSA-N	176.241	-1.655	0	50	AAAA	in-vitro
CO[C@@H]1[C@H](OC)CN[C@H]1C(N)=O	1857783203	YEXLRYMZFVQYLH-HSUXUTPPSA-N	174.200	-1.527	0	50	AAAA	
O=C1CCNC[C@]2(CCNC2)N1	2325712137	UCFAHYIUVIXGOK-QMMMGPOBSA-N	169.228	-1.172	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	3581097	WQZGKKKJIJFFOK-BSQWINAVSA-N	180.156	-3.221	0	50	AAAA	in-vitro
CN[C@@H]1CS(=O)(=O)C[C@H]1O	3866012	AZDGOTPNJUNJNK-RFZPGFLSSA-N	165.214	-1.636	0	50	AAAA	in-vitro
O[C@H]1C[C@H](O)OC[C@H]1O	4521357	ZVQAVWAHRUNNPG-VPENINKCSA-N	134.131	-1.553	0	50	AAAA	in-vitro
C[C@@H]1N[C@@H]2C(=O)N=C(N)N=C2N[C@@H]1C	64858409	NCVNGESVBVVQAN-LMVFSUKVSA-N	195.226	-1.422	0	50	AAAA	in-vitro
N[C@H]1CNCCOC1	204795916	CAFYRMZGLTYCHS-YFKPBYRVSA-N	116.164	-1.067	0	50	AAAA	
O=C1O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H]2[C@@H]1O	3861734	OGLCQHRZUSEXNB-YHXGILANSA-N	176.124	-2.649	0	50	AAAA	biogenic
O=c1[nH]c(=O)c2[nH]cnc2[nH]1	13517187	LRFVTYWOQMYALW-UHFFFAOYSA-N	152.113	-1.061	0	50	AAAA	endogenous,world
CN1C(=O)N(C)[C@@H](O)[C@@H]1O	191026	LGJMYGMNWHYGCB-IMJSIDKUSA-N	146.146	-1.380	0	50	AAAA	
O=C(O)[C@@H]1CC(=O)N(CCO)C1	3643327	LYORUPRFHVMNOI-RXMQYKEDSA-N	173.168	-1.088	0	50	AAAA	in-vitro
CN1CCN[C@@H](CO)C1	39077819	JVIKJOXETSHPGJ-ZCFIWIBFSA-N	130.191	-1.118	0	50	AAAA	in-vitro
O=C1NCC2(CNC2)N1	96904984	FBEGJTXDAHQEAI-UHFFFAOYSA-N	127.147	-1.359	0	50	AAAA	
O=C1NC(=O)C2(CNC2)N1	113157834	LHNBZDSWNHROMZ-UHFFFAOYSA-N	141.130	-1.832	0	50	AAAA	
COC(=O)C[C@@H]1CNNC1=O	22126903	NKBSEDDDYBSGGT-SCSAIBSYSA-N	158.157	-1.200	0	50	AAAA	
O=C(O)[C@H]1O[C@H]1C(=O)O	1675960	DCEMCPAKSGRHCN-XIXRPRMCSA-N	132.071	-1.077	0	50	AAAA	in-vitro
CNC(=O)CN1C(=O)CCC1=O	2519697	GMDNODVNBFNMHC-UHFFFAOYSA-N	170.168	-1.119	0	50	AAAA	
COC[C@@H](N)C1(O)CNC1	958528648	YIDLQXYZCQDOFT-RXMQYKEDSA-N	146.190	-1.706	0	50	AAAA	
CCn1c(=O)cc(N)n(CCO)c1=O	399843	MUGSOIOTAIGMST-UHFFFAOYSA-N	199.210	-1.396	0	50	AAAA	
O=C1O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O	4521519	SXZYCXMUPBBULW-NEEWWZBLSA-N	178.140	-3.013	0	50	AAAA	in-vitro,metabolite
O[C@H]1CO[C@@H](O)CO1	4521537	ATFVTAOSZBVGHC-QWWZWVQMSA-N	120.104	-1.330	0	50	AAAA	endogenous
O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	100006770	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	176.124	-1.407	0	50	AAAA	endogenous,fda
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	2509839	OHWCAVRRXKJCRB-CXNFULCWSA-N	178.184	-1.540	0	50	AAAA	in-vivo
O=C(O)CNCP(=O)(O)O	3872713	XDDAORKBJWWYJS-UHFFFAOYSA-N	169.073	-1.204	0	50	AAAA	in-vivo
N[C@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O	22061684	BQCCAEOLPYCBAE-DGPNFKTASA-N	179.172	-3.255	0	50	AAAA	
NCC(CN)OS(=O)(=O)O	36372536	KLCWIGDXSBMZPV-UHFFFAOYSA-N	170.190	-1.908	0	50	AAAA	
COC(=O)[C@H]1NCC[C@@H](O)[C@H]1O	1857778136	GPMSNDBYFDPQMP-NGJCXOISSA-N	175.184	-1.757	0	50	AAAA	
C[C@H](O)[C@H](O)C(=O)O	1695854	LOUGYXZSURQALL-HRFVKAFMSA-N	120.104	-1.187	0	50	AAAA	endogenous,in-vitro
O=C(O)[C@H]1CC(=O)N(CCO)C1	3643328	LYORUPRFHVMNOI-YFKPBYRVSA-N	173.168	-1.088	0	50	AAAA	in-vitro
O[C@H]1COC[C@H]1O	2025033	SSYDTHANSGMJTP-ZXZARUISSA-N	104.105	-1.262	0	50	AAAA	biogenic,in-vitro
OC[C@@H]1C[C@H](CO)N1	118514296	RVXDNESKZYUPKO-SYDPRGILSA-N	117.148	-1.299	0	50	AAAA	
O[C@H]1[C@H]2CNC[C@@H]1OC2	209841198	TWEISKJFQUHRBG-ZLUOBGJFSA-N	129.159	-1.035	0	50	AAAA	
O=C(O)[C@H]1C[C@@H](P(=O)(O)O)CN1	206240710	MWVNKKCYYJUERJ-QWWZWVQMSA-N	195.111	-1.021	0	50	AAAA	
O=C1NC(=O)[C@H](O)N1	6862750	WYLUZALOENCNQU-SFOWXEAESA-N	116.076	-1.856	0	50	AAAA	in-vitro
OC1C2OC3OC1[C@H](O)C(O3)[C@H]2O	252695216	WJJFNSGWGPSKAO-OFUIBILTSA-N	190.151	-2.451	0	50	AAAA	
OC[C@@H](O)[C@H]1OC[C@H](O)[C@@H]1O	5157080	JNYAEWCLZODPBN-DPYQTVNSSA-N	164.157	-2.540	0	50	AAAA	
NNC(=S)N(CCO)CCO	104549927	YSIUDHVXIXLJJN-UHFFFAOYSA-N	179.245	-1.979	0	50	AAAA	
Cn1cnc2c(=O)[nH]c(=O)[nH]c21	391790	DHNIKYWYTSMDDA-UHFFFAOYSA-N	166.140	-1.050	0	50	AAAA	in-man
O=C1CN[C@@H](C2NCCCN2)CN1	669378776	MTYWAJASHMOGME-ZCFIWIBFSA-N	184.243	-2.017	0	50	AAAA	
O=C(O)[C@]1(O)C[C@@H](O)C1	1083812836	DRHHIKAKVKYIQN-YUOXXFAHSA-N	132.115	-1.043	0	50	AAAA	
CN1C(=O)N(C)[C@H]2NC(=O)N[C@@H]21	3163214	NVMPHBRFTZFQPS-QWWZWVQMSA-N	170.172	-1.051	0	50	AAAA	biogenic
C[C@@](N)(CO)C(=O)O	901265	CDUUKBXTEOFITR-SCSAIBSYSA-N	119.120	-1.219	0	50	AAAA	in-vitro
NC(=O)N[C@H](CC(=O)O)C(=O)O	1655440	HLKXYZVTANABHZ-UWTATZPHSA-N	176.128	-1.417	0	50	AAAA	endogenous,in-vitro
NCCCC[C@H](N)C(N)=O	1529321	HKXLAGBDJVHRQG-YFKPBYRVSA-N	145.206	-1.072	0	50	AAAA	in-vivo
O[C@@H]1N=C(S)N[C@@H]1O	13739283	HVXHULQXOUOVJM-XIXRPRMCSA-N	134.160	-1.488	0	50	AAAA	
CN1CCO[C@H](CO)C1=O	96024974	CIZJWZGHMQUTEK-RXMQYKEDSA-N	145.158	-1.164	0	50	AAAA	in-vitro
NNC(N)=S	8830546	BRWIZMBXBAOCCF-UHFFFAOYSA-N	91.139	-1.307	0	50	AAAA	in-vitro
O=C(O)C[C@H](O)CO	3593479	DZAIOXUZHHTJKN-VKHMYHEASA-N	120.104	-1.186	0	50	AAAA	endogenous,in-man
C[C@H](O)CN(CCO)CCO	407061	ZFECCYLNALETDE-ZETCQYMHSA-N	163.217	-1.346	0	50	AAAA	
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	3876031	RGHNJXZEOKUKBD-QMKXCQHVSA-N	196.155	-3.493	0	50	AAAA	endogenous,in-man
O=C(c1nc[nH]n1)N1CCNCC1	39570052	WOTHUTXVSORKHY-UHFFFAOYSA-N	181.199	-1.150	0	50	AAAA	in-vitro
O=C(O)[C@H]1C[C@@H](O)CN1	895455	PMMYEEVYMWASQN-QWWZWVQMSA-N	131.131	-1.206	0	50	AAAA	endogenous,in-man
O=S1(=O)C[C@@H](NCCO)[C@@H](O)C1	3865633	NAEPTSKEUROVQX-RITPCOANSA-N	195.240	-2.274	0	50	AAAA	in-vitro
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O	1532575	SRBFZHDQGSBBOR-QMKXCQHVSA-N	150.130	-2.582	0	50	AAAA	endogenous,in-man
NCCNCCCNCCN	19364631	UWMHHZFHBCYGCV-UHFFFAOYSA-N	160.265	-1.527	0	50	AAAA	in-vitro
O=S1(=O)CCN(C2CNC2)CC1	54931437	AIERFJIBCCZHKK-UHFFFAOYSA-N	190.268	-1.311	0	50	AAAA	
CN1CCN2CCNC[C@@H]2C1=O	54956950	AQERSHFVJCXUDR-SSDOTTSWSA-N	169.228	-1.268	0	50	AAAA	in-vitro
CS(=O)(=O)c1cnc(N)[nH]c1=O	72115502	ZAXMWBHXQHLLKA-UHFFFAOYSA-N	189.196	-1.244	0	50	AAAA	
NC(=O)CC[C@H](N)C(N)=O	2555105	LCGISIDBXHGCDW-VKHMYHEASA-N	145.162	-1.936	0	50	AAAA	in-vitro
NCC(=O)N1CCN(C(N)=O)CC1	2528804	GZPWWPYNRWVMGA-UHFFFAOYSA-N	186.215	-1.832	0	50	AAAA	
O=C(O)CC[C@@H]1NC(=O)CNC1=O	4899713	WFLSPLQAZRBQJX-BYPYZUCNSA-N	186.167	-1.534	0	50	AAAA	in-vitro
COCCN1C[C@@H](C(N)=O)CC1=O	12404734	ICBIPBJDSPOLPR-LURJTMIESA-N	186.211	-1.033	0	50	AAAA	in-vitro
O=C(O)[C@@H]1[C@H]2C[C@H]3[C@H](NC(=O)[C@H]31)[C@H]2O	601012614	STZRDHCUUQJGPJ-FQGZZYRYSA-N	197.190	-1.188	0	50	AAAA	
NCCOC[C@H](N)C(=O)O	1544494	SLTGLTLBIVDQKE-BYPYZUCNSA-N	148.162	-1.626	0	50	AAAA	investigational
O=C(O)CN1CCS(=O)(=O)CC1	4323482	CEABBIBOUBCOPV-UHFFFAOYSA-N	193.224	-1.199	0	50	AAAA	in-vitro
CS(=O)(=O)N1CCO[C@@H](CN)C1	11887435	JYDKRSKRMGGEBM-LURJTMIESA-N	194.256	-1.395	0	50	AAAA	in-vitro
NS(=O)(=O)CCC(=O)O	20244846	GORVWJURYPIBBC-UHFFFAOYSA-N	153.159	-1.250	0	50	AAAA	in-vitro
NCCCc1c(C(=O)O)no[n+]1[O-]	2193449	ZCXKKBXIVGYOHV-UHFFFAOYSA-N	187.155	-1.103	0	50	AAAA	in-vitro
N[C@H](C(=O)O)c1nn[nH]n1	4214424	UKBRUIZWQZHXFL-SFOWXEAESA-N	143.106	-1.716	0	50	AAAA	in-vitro
C[C@@H](N)C(N)=O	1603249	HQMLIDZJXVVKCW-UWTATZPHSA-N	88.110	-1.181	0	50	AAAA	in-vitro
COC(=O)[C@H]1CNCCN1C(C)=O	39115193	QSVNWNACIFWWIP-SSDOTTSWSA-N	186.211	-1.020	0	50	AAAA	
NC(=O)[C@H]1CNCCO1	19686022	LSNOAQQZECGQNS-SCSAIBSYSA-N	130.147	-1.540	0	50	AAAA	in-vitro
NC[C@H](O)CO	4658593	KQIGMPWTAHJUMN-VKHMYHEASA-N	91.110	-1.702	0	50	AAAA	in-vitro
N=C(CO)NO	4682878	WEOOQFYHYZGYRC-UHFFFAOYSA-N	90.082	-1.065	0	50	AAAA	in-vitro
O=c1cccnn1C[C@@H](O)CO	122308866	HWTWSACFQJIFQE-ZCFIWIBFSA-N	170.168	-1.404	0	50	AAAA	
CN(CCO)CCO	391210	CRVGTESFCCXCTH-UHFFFAOYSA-N	119.164	-1.097	0	50	AAAA	in-vitro
CC(C)C[C@H](N)C(=O)NCC(N)=O	1605449	YDNRMWLLVUIROM-LURJTMIESA-N	187.243	-1.039	0	50	AAAA	
NCc1noc(C(=O)NCC(N)=O)n1	34924900	XCUMRZHXTCETJB-UHFFFAOYSA-N	199.170	-2.257	0	50	AAAA	
O[C@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2[C@@H]1O	100656568	ZHMWOVGZCINIHW-WFCWIPFCSA-N	162.141	-2.789	0	50	AAAA	
CC(C)(C(N)=O)C(N)=O	1720116	NCYLMOVCPMNHEP-UHFFFAOYSA-N	130.147	-1.017	0	50	AAAA	
N[C@H](CO)CCO	12506566	PYBVXNWDSBYQSA-BYPYZUCNSA-N	105.137	-1.312	0	50	AAAA	in-vitro
CN1CCN(C(=O)C2CNC2)CC1	19686374	LPMXSERMJAQLDW-UHFFFAOYSA-N	183.255	-1.020	0	50	AAAA	
Cn1c(CN)n[nH]c1=O	125445741	ANWXQDLGWBYZCS-UHFFFAOYSA-N	128.135	-1.433	0	50	AAAA	in-vitro
CN1CNC(=O)[C@]12CCNC2	95743426	HDINFOQDNNBDOX-SSDOTTSWSA-N	155.201	-1.262	0	50	AAAA	
Cn1ncc(S(N)(=O)=O)c1CN	307203758	HKVMYPVYAOBPSI-UHFFFAOYSA-N	190.228	-1.474	0	50	AAAA	
OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	4228313	LKDRXBCSQODPBY-DPYQTVNSSA-N	180.156	-3.220	0	50	AAAA	biogenic,in-vitro
OCC12COCN1COC2	20046076	BFHKYHMIVDBCPC-UHFFFAOYSA-N	145.158	-1.005	0	50	AAAA	
O=C1NC[C@H](C(=O)O)N1	2140998	KZKRPYCBSZIQKN-UWTATZPHSA-N	130.103	-1.248	0	50	AAAA	in-vitro
NC(=O)/C=C\C(N)=O	100021002	BSSNZUFKXJJCBG-UPHRSURJSA-N	114.104	-1.487	0	50	AAAA	in-vitro
COC(=O)[C@H](O)[C@@H](O)[C@H](O)CO	1639562	JWILWRLEBBNTFH-MROZADKFSA-N	180.156	-2.766	0	50	AAAA	
NCCc1n[nH]c(N)n1	5410709	GNNXUWBCKBBJHF-UHFFFAOYSA-N	127.151	-1.112	0	50	AAAA	in-vitro
COC[C@@](O)(CN)CO	1772716089	OKOICYLQJCAZRP-RXMQYKEDSA-N	135.163	-1.685	0	50	AAAA	
N[C@@H]1CN[C@@H](C(=O)O)C1	95093508	SHINASQYHDCLEU-IUYQGCFVSA-N	130.147	-1.240	0	50	AAAA	in-vitro
O=C(O)[C@@H](O)CO	2040502	RBNPOMFGQQGHHO-REOHCLBHSA-N	106.077	-1.576	0	50	AAAA	endogenous,in-man
N=C(N)N1CC[C@H](O)C1	54965195	FEJSLVLMPRUVNZ-BYPYZUCNSA-N	129.163	-1.054	0	50	AAAA	
O=C1CNC(=O)[C@H](CO)N1	4899715	MOWMPSYJSYTSSM-VKHMYHEASA-N	144.130	-2.407	0	50	AAAA	in-vitro
Cn1c(CCN)n[nH]c1=O	20418103	PMZPUCYQYOLUEC-UHFFFAOYSA-N	142.162	-1.390	0	50	AAAA	in-vitro
CO[C@H]1CS(=O)(=O)C[C@H]1N	96032157	RGCPQFSZQKZLLD-UHNVWZDZSA-N	165.214	-1.243	0	50	AAAA	
Cn1cc(C=O)c(=O)n(C)c1=O	2144331	KGJFRZOATIXYPW-UHFFFAOYSA-N	168.152	-1.104	0	50	AAAA	biogenic,in-vitro
O=C(O)[C@H]1NCC[C@H]1O	4521590	BJBUEDPLEOHJGE-DMTCNVIQSA-N	131.131	-1.206	0	50	AAAA	in-vitro
NCCNCCCO	22028379	KTLIZDDPOZZHCD-UHFFFAOYSA-N	118.180	-1.083	0	50	AAAA	in-vitro
NC[C@@H](O)CC(=O)O	901808	YQGDEPYYFWUPGO-VKHMYHEASA-N	119.120	-1.219	0	50	AAAA	world
CC(=O)NCC(N)=O	1603744	WQELDIQOHGAHEM-UHFFFAOYSA-N	116.120	-1.392	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	2545113	OHWCAVRRXKJCRB-VOQCIKJUSA-N	178.184	-1.540	0	50	AAAA	biogenic,in-vitro
NC1(C(=O)O)COC1	45028273	LXRNYRAHXDUNKR-UHFFFAOYSA-N	117.104	-1.201	0	50	AAAA	in-vitro
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2O1	1775971679	YIVCNZGGUNBMBP-DMTCNVIQSA-N	177.181	-1.108	0	50	AAAA	
O=C(O)[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	257357888	QPIYPWGWBLCOPY-BYAXKYIWSA-N	164.113	-2.490	0	50	AAAA	
N[C@@H]1CS(=O)(=O)C[C@H]1N	19702057	SHSRKYMXSFBHOU-QWWZWVQMSA-N	150.203	-1.931	0	50	AAAA	in-vitro
Cn1nncc1C1(O)CNC1	127972776	QVRFAFXKKBMGEN-UHFFFAOYSA-N	154.173	-1.394	0	50	AAAA	
O=C1C[C@@H](N2CCOCC2)C(=O)N1	79111	UYDKOSYWGWXDRQ-ZCFIWIBFSA-N	184.195	-1.266	0	50	AAAA	
COC(=O)[C@H](O)[C@@H](O)C(=O)O	1682448	GBJFSZCDZHSAOP-PWNYCUMCSA-N	164.113	-2.034	0	50	AAAA	in-vitro
CS(N)(=O)=O	43781235	HNQIVZYLYMDVSB-UHFFFAOYSA-N	95.123	-1.095	0	50	AAAA	
OC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	3870514	LXBIFEVIBLOUGU-UNTFVMJOSA-N	163.173	-2.967	0	50	AAAA	endogenous,world
OCC1(O)COC1	91302181	TVRBHJADIOFJDI-UHFFFAOYSA-N	104.105	-1.260	0	50	AAAA	in-vitro
CN1CC(=O)N[C@@H](CC(=O)O)C1=O	205361622	LRHURZNAQRPNPG-BYPYZUCNSA-N	186.167	-1.582	0	50	AAAA	
Nc1nnnn1CC(=O)O	4143886	ZCQDUSMMXXCYAS-UHFFFAOYSA-N	143.106	-1.660	0	50	AAAA	in-vitro
OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O	1636704	LXBIFEVIBLOUGU-DPYQTVNSSA-N	163.173	-2.967	0	50	AAAA	metabolite,world
O=c1nc2[nH]c(=O)[nH]c2c(O)[nH]1	2041003	LEHOTFFKMJEONL-UHFFFAOYSA-N	168.112	-1.355	0	50	AAAA	endogenous,world
O=C(O)/C=C\C(=O)Nc1nnn[nH]1	6191571	IHPLRRVCRLLMKI-UPHRSURJSA-N	183.127	-1.221	0	50	AAAA	
O[C@@H]1CNCCOC1	96111345	AJQUDIYIICBQDR-RXMQYKEDSA-N	117.148	-1.033	0	50	AAAA	biogenic,in-vitro
O=C(O)[C@@H](CO)OP(=O)(O)O	3869232	GXIURPTVHJPJLF-UWTATZPHSA-N	186.056	-1.459	0	50	AAAA	endogenous,in-man
O[C@H]1CNCCO1	35572085	SYNLPOQKBSLESU-SCSAIBSYSA-N	103.121	-1.075	0	50	AAAA	in-vitro
NC1(CO)COC1	83267223	HBGXGFLFLLDTML-UHFFFAOYSA-N	103.121	-1.294	0	50	AAAA	in-vitro
Cc1cc(=O)n(N)c(N)n1	497576	YZNMOAIBTPNUTO-UHFFFAOYSA-N	140.146	-1.152	0	50	AAAA	in-vitro
NC(=O)C[C@@H](O)C(=O)O	5131909	RTTYFXMXRFYCHM-UWTATZPHSA-N	133.103	-1.693	0	50	AAAA	in-vitro
O=C(O)CN1C(=O)COCC1=O	19093653	PVKKQZFUVVGWEX-UHFFFAOYSA-N	173.124	-1.544	0	50	AAAA	in-vitro
CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	40848789	UBUITGRMYNAZAX-XZBKPIIZSA-N	178.184	-1.538	0	50	AAAA	biogenic
C[C@@H]1O[C@@H](O)[C@@H](F)[C@H](O)[C@@H]1O	95921490	IRKXGKIPOMIQOD-MDMQIMBFSA-N	166.148	-1.217	0	50	AAAA	in-vitro
CNC(=N)NCCC[C@@H](N)C(=O)O	1649339	NTNWOCRCBQPEKQ-RXMQYKEDSA-N	188.231	-1.078	0	50	AAAA	biogenic,in-man
NS(=O)(=O)N1CCOCC1	1714264	WZWQJRQCWCFUTM-UHFFFAOYSA-N	166.202	-1.478	0	50	AAAA	in-vitro
CN1CCN(C[C@H](O)CN)CC1	19685137	WOXWEGSDODHEHK-MRVPVSSYSA-N	173.260	-1.447	0	50	AAAA	
O=C1CC[C@@H](N[C@@H]2CCNC2)C(=O)N1	86730848	DSAVVNBGXYVQCF-RNFRBKRXSA-N	197.238	-1.257	0	50	AAAA	
CN(C)C[C@@]1(CO)COCCN1	585138778	XOIWHMSCUOZIFI-MRVPVSSYSA-N	174.244	-1.101	0	50	AAAA	
CO[C@H]1O[C@@H](OC)[C@H](O)[C@H]1O	2160099	WNGXQPRWPICLEF-KAZBKCHUSA-N	164.157	-1.317	0	50	AAAA	
COC(=O)[C@H](CO)NC(C)=O	2391026	ONUNDAQVOOLWTH-YFKPBYRVSA-N	161.157	-1.344	0	50	AAAA	in-vitro
O=C(O)[C@@]1(F)CNCC1(CO)CO	1875271266	CMSGZDUEKBCAJE-ZETCQYMHSA-N	193.174	-1.647	0	50	AAAA	
O=C1C[C@H](O)[C@@H](CO)O[C@H]1O	8251266	UHPMJDGOAZMIID-OTWZMJIISA-N	162.141	-1.984	0	50	AAAA	in-vitro
N=C(N)CN	38343415	SVFHHGXDLUSTKX-UHFFFAOYSA-N	73.099	-1.119	0	50	AAAA	in-vitro
NC(=O)c1cncn1N	88189582	PMPHSTFUVDUPBP-UHFFFAOYSA-N	126.119	-1.304	0	50	AAAA	
O=Cc1c[nH]c(=O)[nH]c1=O	434270	OHAMXGZMZZWRCA-UHFFFAOYSA-N	140.098	-1.124	0	50	AAAA	in-vitro
N=C(N)N[C@@H](CCC(=O)O)C(=O)O	1529598	RHVVRMJOHATSPD-VKHMYHEASA-N	189.171	-1.213	0	50	AAAA	in-vitro
COC(=O)CN1CCN[C@H](C)C1=O	19089415	CKQUHZRNWWMZNT-ZCFIWIBFSA-N	186.211	-1.020	0	50	AAAA	in-vitro
CNCC(=O)N[C@H](CO)C(=O)O	4762693	SXZDFGAVZAVUGJ-SCSAIBSYSA-N	176.172	-2.233	0	50	AAAA	
OCc1nnn2c1CNCC2	24565392	HVUPUWJUFOYDST-UHFFFAOYSA-N	154.173	-1.126	0	50	AAAA	in-vitro
C[C@H](O)C(N)=O	1457069	SXQFCVDSOLSHOQ-REOHCLBHSA-N	89.094	-1.148	0	50	AAAA	in-vitro
O=C1NC(=O)C(=O)N1	1700191	ZFLIKDUSUDBGCD-UHFFFAOYSA-N	114.060	-1.648	0	50	AAAA	in-vitro
O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	11524419	SRBFZHDQGSBBOR-AIHAYLRMSA-N	150.130	-2.582	0	50	AAAA	biogenic,in-vitro
NC(=O)C1CNC1	19685998	VALZSZJVEFACEZ-UHFFFAOYSA-N	100.121	-1.309	0	50	AAAA	in-vitro
CNC(=O)C(=O)NC	1639558	IPZCJUOJSODZNK-UHFFFAOYSA-N	116.120	-1.522	0	50	AAAA	
CS(=O)(=O)c1nnn[nH]1	12371836	IURGLLWWASFDGT-UHFFFAOYSA-N	148.147	-1.397	0	50	AAAA	in-vitro
OC[C@H](O)[C@@H](O)[C@H](O)CO	100018612	HEBKCHPVOIAQTA-SCDXWVJYSA-N	152.146	-2.946	0	50	AAAA	endogenous,in-man
CCN1CCNC(=O)C1=O	3882230	ZBEKOEYCWKIMGU-UHFFFAOYSA-N	142.158	-1.035	0	50	AAAA	in-vitro
O=C1NCC[C@@H]1O	12650794	FRKGSNOMLIYPSH-VKHMYHEASA-N	101.105	-1.133	0	50	AAAA	in-vitro
CC(=O)NCc1cc(=O)[nH]c(=O)[nH]1	95617049	XUQNOSOIAOVPPA-UHFFFAOYSA-N	183.167	-1.301	0	50	AAAA	
O=C(CF)[C@H](O)[C@@H](O)[C@H](O)CO	256000069	RSKQTWRWSVXAHS-SRQIZXRXSA-N	182.147	-2.400	0	50	AAAA	
Cn1c(N)cc(=O)n(C)c1=O	105224	VFGRNTYELNYSKJ-UHFFFAOYSA-N	155.157	-1.334	0	50	AAAA	in-vitro
O=S1(=O)CC[C@H](NCCO)C1	3163111	MPACUVIDHVFZBK-LURJTMIESA-N	179.241	-1.245	0	50	AAAA	in-vitro
CNCC(=O)N[C@@H](CO)C(=O)O	4762689	SXZDFGAVZAVUGJ-BYPYZUCNSA-N	176.172	-2.233	0	50	AAAA	
NCS(=O)(=O)O	8034708	OBESRABRARNZJB-UHFFFAOYSA-N	111.122	-1.210	0	50	AAAA	in-vitro
NCCNC(=O)c1nc[nH]n1	2510912	VHQCYDFPLQULCB-UHFFFAOYSA-N	155.161	-1.507	0	50	AAAA	
CN1CC(=O)N2C[C@@H](N)C[C@H]2C1=O	54956948	FJMWBHQRPILSAV-WDSKDSINSA-N	183.211	-1.613	0	50	AAAA	
NC(=O)COCC(=O)O	2555912	WBZVQGYKIVWFGQ-UHFFFAOYSA-N	133.103	-1.427	0	50	AAAA	in-vitro
N[C@H](CO)CC(=O)O	4181820	BUZICZZQJDLXJN-VKHMYHEASA-N	119.120	-1.219	0	50	AAAA	in-vitro
O=C(O)C[C@H]1NCCNC1=O	4291486	DXJIRWKIYQMFBA-SCSAIBSYSA-N	158.157	-1.451	0	50	AAAA	in-vitro
CN1C[C@@H](CN)OCC1=O	11884221	YFDRAVVFENWUHT-RXMQYKEDSA-N	144.174	-1.198	0	50	AAAA	
OB1OB2OB(O)OB(O1)O2	252487411	XDVOLDOITVSJGL-UHFFFAOYSA-N	157.257	-2.979	0	50	AAAA	
O=C1N[C@@H]2[C@@H](O)[C@@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)O	601012617	STZRDHCUUQJGPJ-XZAJRHLXSA-N	197.190	-1.188	0	50	AAAA	
O=C(CO)CO	84397769	RXKJFZQQPQGTFL-UHFFFAOYSA-N	90.078	-1.460	0	50	AAAA	endogenous,world
CNC(=O)C[C@@H](N)C(=O)O	1573266	CFRMVEKWKKDNAH-GSVOUGTGSA-N	146.146	-1.466	0	50	AAAA	in-vitro
O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2539702	PHOQVHQSTUBQQK-SQOUGZDYSA-N	178.140	-3.013	0	50	AAAA	endogenous,fda
COC(=O)C[C@H](O)CO	12243724	KCKWOJWPEXHLOQ-BYPYZUCNSA-N	134.131	-1.097	0	50	AAAA	
CN(C)C(=O)CN1CCNCC1	19702175	JJEMPZXXGBIJIX-UHFFFAOYSA-N	171.244	-1.020	0	50	AAAA	in-vitro
C[C@H](O)C(=O)N1CCNCC1	36949582	JQRBBKFUEZDIRG-LURJTMIESA-N	158.201	-1.201	0	50	AAAA	in-vitro
NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@H]1O	257346571	SQTHUUHOUPJYLK-ZSNZIGRDSA-N	178.188	-3.289	0	50	AAAA	
C[C@@H]1OC(=O)[C@H](O)[C@H]1O	13435797	JYHWQRJRDKSSIF-YVZJFKFKSA-N	132.115	-1.347	0	50	AAAA	biogenic,in-vitro
CN(C)S(=O)(=O)CC(=O)O	20245209	CIDCHEUESAYNBR-UHFFFAOYSA-N	167.186	-1.038	0	50	AAAA	in-vitro
N[C@@H]1COC[C@H]1N	34241161	VPSJSRRUXSUNFA-QWWZWVQMSA-N	102.137	-1.329	0	50	AAAA	in-vitro
NC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	145820271	SDOFMBGMRVAJNF-FSIIMWSLSA-N	181.188	-3.619	0	50	AAAA	
COC(=O)[C@H](O)[C@H](O)[C@H](O)CO	4577736	JWILWRLEBBNTFH-UOWFLXDJSA-N	180.156	-2.766	0	50	AAAA	
OC1CCN([C@@H]2CNC[C@@H]2O)CC1	601012595	QYDFISCXXHJSEY-BDAKNGLRSA-N	186.255	-1.224	0	50	AAAA	
O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2	169748279	IKHPCVLSMLIHHR-UHFFFAOYSA-N	186.848	-2.378	0	50	AAAA	in-vitro
O=C(O)CN[C@@H]1COC[C@H]1O	306751425	KJNUKWOBGVZPHM-RFZPGFLSSA-N	161.157	-1.580	0	50	AAAA	
OC[C@@H]1COCCN1	4202897	UCDFBOLUCCNTDQ-RXMQYKEDSA-N	117.148	-1.033	0	50	AAAA	in-vitro
N[C@H]1CCC(=O)NC1=O	5133401	NPWMTBZSRRLQNJ-VKHMYHEASA-N	128.131	-1.250	0	50	AAAA	biogenic,in-vitro
NCCc1nc(N)cc(=O)[nH]1	19089251	QUMHQEBSSOVRLO-UHFFFAOYSA-N	154.173	-1.147	0	50	AAAA	
NC1(C(=O)O)CNC1	34437010	DFSBPJSOVRGSTO-UHFFFAOYSA-N	116.120	-1.628	0	50	AAAA	in-vitro
O=C(O)Cn1cnc(-n2cnnc2)n1	1772820522	DZGPPOXLWQMGJC-UHFFFAOYSA-N	194.154	-1.057	0	50	AAAA	
Cn1c(=O)[nH]c2ncn(C)c2c1=O	120234	QUNWUDVFRNGTCO-UHFFFAOYSA-N	180.167	-1.040	0	50	AAAA	endogenous,world
COC(=O)C1(N)CNC1	95627132	KIHPBMQOTQJJRW-UHFFFAOYSA-N	130.147	-1.540	0	50	AAAA	
O=C1NS(=O)(=O)[C@@H]2CCCN[C@@H]12	306864247	KACIOJPSSPRLQD-RFZPGFLSSA-N	190.224	-1.433	0	50	AAAA	
CNC[C@H](N)C(=O)O	95483601	UJVHVMNGOZXSOZ-VKHMYHEASA-N	118.136	-1.382	0	50	AAAA	biogenic,in-vitro
OC[C@H]1SC[C@H](O)[C@@H]1O	115123560	VLVSFIRYIVAVKW-LMVFSUKVSA-N	150.199	-1.184	0	50	AAAA	
Cn1c(=O)cnc2c(N)nc(N)nc21	238525107	HGFSKKGNWPCQPZ-UHFFFAOYSA-N	192.182	-1.112	0	50	AAAA	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O	247963406	GJFIBNOHCLHAOT-VOQCIKJUSA-N	193.199	-2.601	0	50	AAAA	in-vitro
O=C1C[C@H](O)CN1	4521592	IOGISYQVOGVIEU-VKHMYHEASA-N	101.105	-1.133	0	50	AAAA	in-vitro
O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	3606295	SRBFZHDQGSBBOR-MBMOQRBOSA-N	150.130	-2.582	0	50	AAAA	biogenic,in-vitro
CC(=O)[C@H](O)[C@H](O)CO	3869507	IGUZJYCAXLYZEE-UHNVWZDZSA-N	134.131	-1.711	0	50	AAAA	in-vitro
NC[C@H](O)[C@H](O)[C@H](O)CO	4429993	RNHXWPCUJTZBAR-LMVFSUKVSA-N	151.162	-2.980	0	50	AAAA	in-vitro
NC1=NC(=O)CO1	17173516	KVUPQEKUVSNRCD-UHFFFAOYSA-N	100.077	-1.142	0	50	AAAA	
O=C1O[C@@H]([C@H](O)[C@@H](O)CO)C[C@@H]1O	43760823	MHORLLSHUAQLET-UNTFVMJOSA-N	192.167	-2.623	0	50	AAAA	
CN1C(=O)C[C@@H](N)C1=O	100181391	MAAOXKYXACWXIW-GSVOUGTGSA-N	128.131	-1.298	0	50	AAAA	in-vitro
NS(=O)(=O)CC1CNC1	230490274	KLLLPYULMYKGEL-UHFFFAOYSA-N	150.203	-1.506	0	50	AAAA	
O=C1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1532566	PHOQVHQSTUBQQK-KLVWXMOXSA-N	178.140	-3.013	0	50	AAAA	in-man
NCCN1C[C@@H](C(=O)O)CC1=O	82655544	DSIPVHWYFBXSRV-YFKPBYRVSA-N	172.184	-1.122	0	50	AAAA	in-vitro
O=C1CS(=O)(=O)C[C@@H](C(=O)O)N1	148007739	JSRUCHVKGKSCRO-VKHMYHEASA-N	193.180	-2.016	0	50	AAAA	
O=CNC=O	6360404	AIDQCFHFXWPAFG-UHFFFAOYSA-N	73.051	-1.111	0	50	AAAA	in-vitro
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	18279893	FBPFZTCFMRRESA-JGWLITMVSA-N	182.172	-3.585	0	50	AAAA	endogenous,fda
CN[C@]1(C(N)=O)CCNC1	307663924	JMZLIAADQWLNEC-ZCFIWIBFSA-N	143.190	-1.577	0	50	AAAA	
O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	1849548	YWXYYJSYQOXTPL-SLPGGIOYSA-N	191.139	-1.278	0	50	AAAA	fda
NC(=O)CNC(=O)CN1CCCC1=O	4146798	JSSCSGNIZYVNES-UHFFFAOYSA-N	199.210	-1.790	0	50	AAAA	
Cn1cnc2c(=O)n(C)n(C)c(=O)c21	1857533552	TYHYLYHDIJMTBL-UHFFFAOYSA-N	194.194	-1.029	0	50	AAAA	
OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	3860329	PMMURAAUARKVCB-KAZBKCHUSA-N	164.157	-2.192	0	50	AAAA	investigational
NC(=O)[C@@H]1C=CCN1	4899483	JMUVYFOYOQNXDU-BYPYZUCNSA-N	112.132	-1.000	0	50	AAAA	in-vitro
NCCOCCOCCOCCN	1845532	NIQFAJBKEHPUAM-UHFFFAOYSA-N	192.259	-1.046	0	50	AAAA	in-vitro
N[C@H](CC(C(=O)O)C(=O)O)C(=O)O	2004604	UHBYWPGGCSDKFX-GSVOUGTGSA-N	191.139	-1.426	0	50	AAAA	endogenous,in-man
O=C1O[C@H]([C@@H](O)CO)C(=O)[C-]1O	100058275	RUZSIBWKLPULMN-JLAZNSOCSA-N	175.116	-2.261	0	50	AAAA	in-vitro
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	4261920	HOVAGTYPODGVJG-VEIUFWFVSA-N	194.183	-2.567	0	50	AAAA	biogenic,in-vivo
C[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	95921608	MKMRBXQLEMYZOY-FCAWWPLPSA-N	134.131	-1.555	0	50	AAAA	
CNC(=O)[C@H]1Cn2c(C)nnc2CN1	306846975	IZCSCNKVMMYIIP-ZCFIWIBFSA-N	195.226	-1.196	0	50	AAAA	
COC(=O)C12CNCC1CNC2	238375799	LJYYKLODHHRSNM-UHFFFAOYSA-N	170.212	-1.032	0	50	AAAA	
COCC(=O)N1CCC(=O)N1	675070406	XQCABKBDFQPWNT-UHFFFAOYSA-N	158.157	-1.104	0	50	AAAA	
O=C1NCCCN2C(=O)CNC[C@@H]12	2325712079	GDTNDYKHUPSQON-LURJTMIESA-N	183.211	-1.693	0	50	AAAA	
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	100018867	CDAISMWEOUEBRE-GPIVLXJGSA-N	180.156	-3.835	0	50	AAAA	endogenous,world
NNc1cc(=O)[nH]c(=O)[nH]1	2573586	ZHNIRIANAAPGDH-UHFFFAOYSA-N	142.118	-1.651	0	50	AAAA	in-vitro
NCCCN(CCO)CCO	1586448	FKJVYOFPTRGCSP-UHFFFAOYSA-N	162.233	-1.378	0	50	AAAA	in-vitro
NC12CN3CN(CN(C3)C1)C2	19323673	WXMJWQSOWLXJOA-UHFFFAOYSA-N	154.217	-1.497	0	50	AAAA	in-vitro
CC1(C)NC(=O)[C@@H]2C[C@H](O)CN2C1=O	205361323	YYRCAUCEKVOTRM-WDSKDSINSA-N	198.222	-1.143	0	50	AAAA	
Cc1n[nH]c(=O)[nH]c1=O	11666592	XZWMZFQOHTWGQE-UHFFFAOYSA-N	127.103	-1.233	0	50	AAAA	in-vitro
N[C@@H](C[S@@](=O)O)C(=O)O	19419008	ADVPTQAUNPRNPO-REOHCLBHSA-N	153.159	-1.380	0	50	AAAA	in-man
Cn1c(=O)cc(NN)[nH]c1=O	34518914	FJTQFNMCDOXSTE-UHFFFAOYSA-N	156.145	-1.641	0	50	AAAA	in-vitro
Cn1c(N)cc(=O)[nH]c1=O	154763	GZLZRPNUDBIQBM-UHFFFAOYSA-N	141.130	-1.344	0	50	AAAA	biogenic,in-vitro
O=S(=O)(O)CN(CCO)CCO	2165039	JDRSLPWHTUIYIT-UHFFFAOYSA-N	199.228	-1.882	0	50	AAAA	
CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	3861772	SCBBSJMAPKXHAH-OVHBTUCOSA-N	194.183	-2.567	0	50	AAAA	in-vitro
CN1C[C@H](CN)OCC1=O	11884224	YFDRAVVFENWUHT-YFKPBYRVSA-N	144.174	-1.198	0	50	AAAA	
N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	100065960	JXAOTICXQLILTC-CDRYSYESSA-N	179.172	-3.868	0	50	AAAA	in-vitro
N[C@@H]1CCS(=O)(=O)NC1=O	950757348	VZEKVFKATAWPJV-GSVOUGTGSA-N	164.186	-1.837	0	50	AAAA	
O=C(O)[C@@H]1O[C@H]1C(=O)O	901749	DCEMCPAKSGRHCN-JCYAYHJZSA-N	132.071	-1.077	0	50	AAAA	in-vitro
CNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	3644703	MBBZMMPHUWSWHV-VZFHVOOUSA-N	195.215	-3.358	0	50	AAAA	in-vitro
O[C@@H]1CNCCO1	35572083	SYNLPOQKBSLESU-BYPYZUCNSA-N	103.121	-1.075	0	50	AAAA	in-vitro
C1CNCCNCCN1	22465708	ITWBWJFEJCHKSN-UHFFFAOYSA-N	129.207	-1.231	0	50	AAAA	in-vitro
O=CNC(NC=O)NC=O	1459893	HNPCDFJZADHNHD-UHFFFAOYSA-N	145.118	-2.492	0	50	AAAA	
CNCC(N)=O	1555345	CBBFWSMELCDMPZ-UHFFFAOYSA-N	88.110	-1.309	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4262103	HOVAGTYPODGVJG-XUUWZHRGSA-N	194.183	-2.567	0	50	AAAA	biogenic,in-vivo
CNC(=O)CN(C)C(=O)CN(C)C	201634878	BKWYZBALRAQIIF-UHFFFAOYSA-N	187.243	-1.248	0	50	AAAA	
O=C1CNC[C@H]2COCCN12	203891032	IQKGQXZDRBFFHZ-LURJTMIESA-N	156.185	-1.183	0	50	AAAA	
CS(=O)(=O)N1CC[C@@H](N)C1	42684333	UDYSDVVJHGYAHB-RXMQYKEDSA-N	164.230	-1.021	0	50	AAAA	in-vitro
Nc1n[nH]c([S@@](=O)CC(=O)O)n1	1738810504	IQAARDAQPJLZJJ-LBPRGKRZSA-N	190.184	-1.421	0	50	AAAA	
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	2042981	SHZGCJCMOBCMKK-VFUOTHLCSA-N	164.157	-2.194	0	50	AAAA	in-vitro
Nc1n[nH]c(=O)[nH]c1=O	5425207	GFJDLRANNRSMCK-UHFFFAOYSA-N	128.091	-1.960	0	50	AAAA	in-vitro
Nc1n[nH]c([S@](=O)CC(=O)O)n1	1738810476	IQAARDAQPJLZJJ-GFCCVEGCSA-N	190.184	-1.421	0	50	AAAA	
CC1=CC(=O)N(NC(N)=O)C1=O	1681056	TUGZMOOETGDCBV-UHFFFAOYSA-N	169.140	-1.115	0	50	AAAA	in-vitro
O=C(O)CN(CC(=O)O)CC(=O)O	1849692	MGFYIUFZLHCRTH-UHFFFAOYSA-N	191.139	-1.458	0	50	AAAA	in-vivo
O=P(O)(O)OC[C@H](O)CO	3830896	AWUCVROLDVIAJX-GSVOUGTGSA-N	172.073	-1.551	0	50	AAAA	endogenous,world
Cn1nc2n(c(=O)c1=O)CCNC2	1857780551	QKYMIFUJWBTJET-UHFFFAOYSA-N	182.183	-1.955	0	50	AAAA	
Cn1cc(N)c(=O)n(C)c1=O	1696270	KPADHLBAZFIMTA-UHFFFAOYSA-N	155.157	-1.334	0	50	AAAA	in-vitro
OC[C@@H]1O[C@H](O)C[C@H]1O	5600727	PDWIQYODPROSQH-WISUUJSJSA-N	134.131	-1.553	0	50	AAAA	endogenous,in-man
CN1CCNC[C@@H]1CO	34355657	ZBIWOALTDQQQTG-ZCFIWIBFSA-N	130.191	-1.118	0	50	AAAA	in-vitro
CN1CCO[C@@H](CO)C1=O	96024976	CIZJWZGHMQUTEK-YFKPBYRVSA-N	145.158	-1.164	0	50	AAAA	in-vitro
CN(C)[n+]1cc(=N)o[nH]1	140577179	GHZBCPZQVIYGKO-UHFFFAOYSA-N	129.143	-1.428	0	50	AAAA	
NCCNCCS(=O)(=O)O	38615690	IVGRSQBDVIJNDA-UHFFFAOYSA-N	168.218	-1.578	0	50	AAAA	in-vitro
O=C(O)[C@@H]1C[C@H]2O[C@H]1[C@H](O)[C@@H]2O	203713964	ZZTJOHOETCDWML-QZABAPFNSA-N	174.152	-1.420	0	50	AAAA	
O[C@H]1COC[C@@H]1O	3881340	SSYDTHANSGMJTP-IMJSIDKUSA-N	104.105	-1.262	0	50	AAAA	biogenic,in-vitro
O=C(O)[C@@H]1CNC[C@@H]1O	14507989	YDQDOPAGBYQTJD-DMTCNVIQSA-N	131.131	-1.349	0	50	AAAA	in-vitro
OB(O)OC(O)(O)O	169745164	NCHGHLVTIBIDBJ-UHFFFAOYSA-N	123.857	-3.439	0	50	AAAA	
NC(=O)NC[C@@H](N)C(=O)O	1599720	GZYFIMLSHBLMKF-UWTATZPHSA-N	147.134	-1.933	0	50	AAAA	in-vitro
O=C1C[C@H](N2CCOCC2)C(=O)N1	19879749	UYDKOSYWGWXDRQ-LURJTMIESA-N	184.195	-1.266	0	50	AAAA	
OCC[C@H]1CNCCN1	22462364	DSSFSAGQNGRBOR-LURJTMIESA-N	130.191	-1.070	0	50	AAAA	in-vitro
O=C1NCC2(CCNCC2)[C@@H]1O	1536221797	FPTNRNBLJUOQCU-ZCFIWIBFSA-N	170.212	-1.153	0	50	AAAA	
COC(=O)Cn1c(O)n[nH]c1=N	1857783655	KMYPGWRSWPGOIZ-UHFFFAOYSA-N	172.144	-1.431	0	50	AAAA	
C[C@@H]1NC(=O)[C@H](CO)N(C)C1=O	3131432	HKCVZCBOKXSXOT-WHFBIAKZSA-N	172.184	-1.676	0	50	AAAA	
NCCS(N)(=O)=O	5113724	MVQXBXLDXSQURK-UHFFFAOYSA-N	124.165	-1.766	0	50	AAAA	in-vitro
NS(=O)(=O)CC(=O)O	12899491	FUYOZIVWKHUWQX-UHFFFAOYSA-N	139.132	-1.641	0	50	AAAA	in-vitro
N[C@@H]1CS(=O)(=O)C[C@H]1O	19300962	REXPOWCRPFUCHS-QWWZWVQMSA-N	151.187	-1.897	0	50	AAAA	in-vitro
O=S(=O)(O)CCO	3875755	SUMDYPCJJOFFON-UHFFFAOYSA-N	126.133	-1.134	0	50	AAAA	endogenous,in-man
CNC[C@@H](NC(C)=O)C(=O)O	81163699	PAIDTRITGXTLRV-RXMQYKEDSA-N	160.173	-1.205	0	50	AAAA	
C1N2CN3CN1CN(C2)C3	86040406	VKYKSIONXSXAKP-UHFFFAOYSA-N	140.190	-1.020	0	50	AAAA	endogenous,fda
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O	34164674	MKMRBXQLEMYZOY-NEEWWZBLSA-N	134.131	-1.555	0	50	AAAA	
N[C@H]1COC[C@@H]1N	34241163	VPSJSRRUXSUNFA-IMJSIDKUSA-N	102.137	-1.329	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@H](F)[C@H](O)[C@@H]1O	36533793	ZCXUVYAZINUVJD-KGJVWPDLSA-N	182.147	-2.244	0	50	AAAA	in-vitro
COC(=O)[C@@H]1CNC(=O)C1=O	212016040	LAJJGOPVBDMZNM-GSVOUGTGSA-N	157.125	-1.526	0	50	AAAA	
O=C1CC2(CNC2)N1	238579588	LDCVJCNBMHOHFM-UHFFFAOYSA-N	112.132	-1.152	0	50	AAAA	
O[C@H]1CC2(CNC2)OC[C@H]1O	1857780567	SCGVQEZNLKDRQA-NTSWFWBYSA-N	159.185	-1.530	0	50	AAAA	
NC(=O)[C@@H](N)CCC(=O)O	2508203	AEFLONBTGZFSGQ-VKHMYHEASA-N	146.146	-1.336	0	50	AAAA	in-vivo
CN(CCN)CCO	32445541	XYJVGUKOTPNESI-UHFFFAOYSA-N	118.180	-1.131	0	50	AAAA	in-vitro
NCCc1nnc2n1CCNC2=O	585139558	YJYHHOFMXQOFGG-UHFFFAOYSA-N	181.199	-1.477	0	50	AAAA	
NC(=O)c1nccnc1C(N)=O	967329	TZMYZOQDDVSLJU-UHFFFAOYSA-N	166.140	-1.326	0	50	AAAA	
N=C(N)N1CC[C@@H](O)C1	54965193	FEJSLVLMPRUVNZ-SCSAIBSYSA-N	129.163	-1.054	0	50	AAAA	
O=C(CO)[C@@H](O)[C@H](O)CO	100028356	ZAQJHHRNXZUBTE-WUJLRWPWSA-N	150.130	-2.738	0	50	AAAA	endogenous,in-man
O=C1N[C@H]2NC(=O)N([N+](=O)[O-])[C@@H]2N1	12343388	JKHUCXGVGAGENO-LWMBPPNESA-N	187.115	-1.832	0	50	AAAA	
N=C(NN)NCCC[C@@H](N)C(=O)O	1625381	NCHSYZVVWKVWFQ-SCSAIBSYSA-N	189.219	-1.834	0	50	AAAA	in-vitro
OCCNC1COC1	82488003	OQCWLAMXJVEQDQ-UHFFFAOYSA-N	117.148	-1.033	0	50	AAAA	in-vitro
NC(=O)[C@@H]1CNC(=O)CN1	215366432	UPXCJDZAEWKLOB-VKHMYHEASA-N	143.146	-2.440	0	50	AAAA	
CS(=O)(=O)N1CC[C@](O)(CN)C1	685950240	LFGJDVYIAICAMH-LURJTMIESA-N	194.256	-1.659	0	50	AAAA	
O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12	3875041	FXUAIOOAOAVCGD-WCTZXXKLSA-N	173.212	-1.453	0	50	AAAA	biogenic,investigational
CNC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	11616541	MBBZMMPHUWSWHV-AXMZGBSTSA-N	195.215	-3.358	0	50	AAAA	in-vitro
CS(=O)(=O)NC[C@@H]1COCCN1	112952323	HPDTVDSLQZOTPN-ZCFIWIBFSA-N	194.256	-1.476	0	50	AAAA	in-vitro
C[C@@H](OP(=O)(O)O)[C@@H](N)C(=O)O	1574933	USRGIUJOYOXOQJ-PWNYCUMCSA-N	199.099	-1.104	0	50	AAAA	in-vitro
NCCCNCCO	1704448	GHKSKVKCKMGRDU-UHFFFAOYSA-N	118.180	-1.083	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O	44608312	ZCXUVYAZINUVJD-ZSNZIGRDSA-N	182.147	-2.244	0	50	AAAA	in-vitro
O=C(O)CNC(=O)[C@@H]1CCC(=O)N1	4899615	HLPLTUJPJMFPMP-BYPYZUCNSA-N	186.167	-1.534	0	50	AAAA	in-vitro
CN[C@@H]1CN(C)C[C@H]1O	248026156	LVTBOQOSSIBUCD-PHDIDXHHSA-N	130.191	-1.119	0	50	AAAA	
NC(=O)N1C[C@@H](CO)C[C@@H](CO)C1	1875335542	STDIHDGNECFDKH-KNVOCYPGSA-N	188.227	-1.012	0	50	AAAA	
O[C@H]1[C@@H]2[C@H](O)CCCN2C[C@H]1O	3875042	FXUAIOOAOAVCGD-OOJXKGFFSA-N	173.212	-1.453	0	50	AAAA	
O[C@@H]1C[C@H](O)[C@H](O)CO1	164946	ZVQAVWAHRUNNPG-LMVFSUKVSA-N	134.131	-1.553	0	50	AAAA	in-vitro
N[C@@H](C[C@H](N)C(=O)O)C(=O)O	1689055	LOPLXECQBMXEBQ-HRFVKAFMSA-N	162.145	-1.800	0	50	AAAA	
NC1CNC1	19361604	FDPKMJDUXJFKOI-UHFFFAOYSA-N	72.111	-1.083	0	50	AAAA	in-vitro
CNC(=O)c1nc(CN)no1	34924894	HNJTWSDQTFAEOK-UHFFFAOYSA-N	156.145	-1.112	0	50	AAAA	
CN1CCN[C@@H](C(N)=O)C1=O	139171577	HRLLCGJWAXGXLA-BYPYZUCNSA-N	157.173	-2.098	0	50	AAAA	
CNN1CCS(=O)(=O)CC1	165677425	RPARIXQJVGOVEM-UHFFFAOYSA-N	164.230	-1.149	0	50	AAAA	
COC(=O)[C@@]1(O)CCNC[C@@H]1O	1857780996	CMCVQGYVOIKDRD-CAHLUQPWSA-N	175.184	-1.755	0	50	AAAA	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	2530725	FBPFZTCFMRRESA-BXKVDMCESA-N	182.172	-3.585	0	50	AAAA	biogenic,world
CO[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	242463987	DSCFFEYYQKSRSV-XLCKTPMPSA-N	194.183	-3.181	0	50	AAAA	in-vitro
NCCCNCCNCCCN	19366676	RXFCIXRFAJRBSG-UHFFFAOYSA-N	174.292	-1.137	0	50	AAAA	in-vitro
C[C@H](OC(=O)CO)C(=O)O	59569925	HKVBZVITUCIVRZ-VKHMYHEASA-N	148.114	-1.005	0	50	AAAA	in-vitro
NC[C@H](O)CN1CCOCC1	1233469	YSGPOQDTHDLUGE-ZETCQYMHSA-N	160.217	-1.362	0	50	AAAA	in-vitro
OC[C@H]1CNCCO1	4202630	VLAZLCVSFAYIIL-RXMQYKEDSA-N	117.148	-1.033	0	50	AAAA	in-vitro
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2041302	FBPFZTCFMRRESA-KVTDHHQDSA-N	182.172	-3.585	0	50	AAAA	endogenous,fda
NNCCN1CCOCC1	19171887	MEXIDHXEOHJKLS-UHFFFAOYSA-N	145.206	-1.218	0	50	AAAA	in-vitro
COC(=O)[C@@H]1C[C@@H](O)CN1	53084098	ZORHSASAYVIBLY-UHNVWZDZSA-N	145.158	-1.118	0	50	AAAA	biogenic,in-vitro
CNS(=O)(=O)c1nn(C)cc1N	575540495	ANDUXMLCDBWCCK-UHFFFAOYSA-N	190.228	-1.090	0	50	AAAA	
C[C@H]1NC(=O)[C@@H](CO)N(C)C1=O	392818	HKCVZCBOKXSXOT-RFZPGFLSSA-N	172.184	-1.676	0	50	AAAA	
COC(=O)[C@@H]1NC[C@@H](O)[C@H]1O	201160924	VHDQQQKRGLUVGT-UOWFLXDJSA-N	161.157	-2.147	0	50	AAAA	
O=[N+](NO)S(=O)(=O)O	407947260	WMBPCUUOSMOIFQ-UHFFFAOYSA-O	143.100	-1.538	0	50	AAAA	
O=C1CNC(=O)[C@H](Cc2c[nH]cn2)N1	4899714	FYFJTCMGWLBLPG-LURJTMIESA-N	194.194	-1.433	0	50	AAAA	in-vitro
COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	5385286	LSNUUAUXWJZSFD-FSDSQADBSA-N	188.179	-1.428	0	50	AAAA	biogenic,in-vitro
O=C([C@H](O)CO)[C@H](O)[C@@H](O)CO	4095649	DWJZKGYQNOQQEZ-VPENINKCSA-N	180.156	-3.377	0	50	AAAA	in-vitro
O=C1O[C@H]2C[C@@]1(O)C[C@H](O)[C@H]2O	100516304	QPJRIFFWEBJVFN-HHJANIIPSA-N	174.152	-1.842	0	50	AAAA	
O=C(CF)[C@H](O)[C@H](O)[C@H](O)CO	256000068	RSKQTWRWSVXAHS-NGJCXOISSA-N	182.147	-2.400	0	50	AAAA	
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO	100247807	IZSRJDGCGRAUAR-VAYJURFESA-N	194.139	-3.285	0	50	AAAA	endogenous,in-vitro
Cc1nn(CC(=O)O)c(=O)n1C	201028338	WURXDKGHEOCVEK-UHFFFAOYSA-N	171.156	-1.025	0	50	AAAA	
O=C(O)[C@@H]1C[C@@H](O)CN1	901791	PMMYEEVYMWASQN-DMTCNVIQSA-N	131.131	-1.206	0	50	AAAA	endogenous,fda
NC(=O)N1CCN(CCO)CC1	26893316	VTWZAXWDPQYNEU-UHFFFAOYSA-N	173.216	-1.325	0	50	AAAA	in-vitro
NCc1c(O)nc(=O)n2c1COCC2	1857783020	JFRVPMHUVIQUKT-UHFFFAOYSA-N	197.194	-1.062	0	50	AAAA	
OC1CCN([C@@H]2CNC[C@H]2O)CC1	306217805	QYDFISCXXHJSEY-RKDXNWHRSA-N	186.255	-1.224	0	50	AAAA	
O=C(O)CNC(=O)C(=O)O	1534133	BIMZLRFONYSTPT-UHFFFAOYSA-N	147.086	-1.728	0	50	AAAA	in-vivo
O=C1C[C@@H](O)CN1	4521593	IOGISYQVOGVIEU-GSVOUGTGSA-N	101.105	-1.133	0	50	AAAA	in-vitro
Cn1c(NN)c(N=O)c(=O)n(C)c1=O	5599813	IYPNMIMYQLCVRC-UHFFFAOYSA-N	199.170	-1.233	0	50	AAAA	
N[C@H]1CNC1=O	39373031	GCBWDZYSLVSRRI-REOHCLBHSA-N	86.094	-1.557	0	50	AAAA	
NC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	43505230	VOIFKEWOFUNPBN-WAXACMCWSA-N	193.155	-3.728	0	50	AAAA	
NC(=O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1N	100163231	TTWXSENPKHNTJG-KAZBKCHUSA-N	154.169	-1.248	0	50	AAAA	
O=C1NS(=O)(=O)[C@H]2CCCN[C@@H]12	306864246	KACIOJPSSPRLQD-CRCLSJGQSA-N	190.224	-1.433	0	50	AAAA	
O=S1(=O)NC[C@H]2CNCCN21	584625508	QKRGRMSPFMZGHE-RXMQYKEDSA-N	177.229	-1.892	0	50	AAAA	
N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O	902159	WZNJWVWKTVETCG-YFKPBYRVSA-N	198.178	-1.034	0	50	AAAA	biogenic,world
CN(C)C(=N)NC(=N)N	12859773	XZWYZXLIPXDOLR-UHFFFAOYSA-N	129.167	-1.034	0	50	AAAA	fda
COC(=O)/C=C\C(=O)NC(N)=O	100076122	DSQHQLPYWULAMJ-IHWYPQMZSA-N	172.140	-1.090	0	50	AAAA	in-vitro
NC1([C@H]2NC(=O)NC2=O)CC1	213709699	GSFQRAIUTIHVBJ-VKHMYHEASA-N	155.157	-1.314	0	50	AAAA	
COC(=O)[C@@](C)(CN)S(C)(=O)=O	1857782240	XJTHEVXQDVPUHJ-ZCFIWIBFSA-N	195.240	-1.079	0	50	AAAA	
CN1C(=O)N(C)[C@H](O)[C@H]1O	191027	LGJMYGMNWHYGCB-QWWZWVQMSA-N	146.146	-1.380	0	50	AAAA	
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	3860720	JXOHGGNKMLTUBP-HSUXUTPPSA-N	174.152	-1.516	0	50	AAAA	endogenous,in-man
NC[C@H](N)C(=O)O	19363628	PECYZEOJVXMISF-REOHCLBHSA-N	104.109	-1.643	0	50	AAAA	endogenous,in-man
CN[C@@H]1CN(C)C[C@@H]1O	204757522	LVTBOQOSSIBUCD-RITPCOANSA-N	130.191	-1.119	0	50	AAAA	
Cc1nnc(NN)n1N	3126204	ZUTCYQLYMTYUAJ-UHFFFAOYSA-N	128.139	-1.414	0	50	AAAA	in-vitro
NCCCS(N)(=O)=O	13357270	SNGRYJSFEVUFBF-UHFFFAOYSA-N	138.192	-1.376	0	50	AAAA	
O[I+3](O)(O)O	1857524332	ZKOVUZXETKNFRX-UHFFFAOYSA-N	194.932	-5.224	0	50	AAAA	
O=C1O[C@H]([C@H](O)CO)[C@H](O)[C@@H]1O	2119731	SXZYCXMUPBBULW-SQOUGZDYSA-N	178.140	-3.013	0	50	AAAA	in-vitro
OC[C@@]1(O)CO[C@](O)(CO)CO1	2510059	KEQUNHIAUQQPAC-OLQVQODUSA-N	180.156	-2.605	0	50	AAAA	endogenous,in-man
C[C@@H](N)C(=O)NCCC(N)=O	4762442	SFSHTGVHJGVBFR-SCSAIBSYSA-N	159.189	-1.675	0	50	AAAA	
Nc1nnc(CCC(=O)O)c(=O)[nH]1	5128987	FUPLOPZRMXCXPC-UHFFFAOYSA-N	184.155	-1.236	0	50	AAAA	in-vitro
O=S1(=O)C[C@@H](O)[C@@H](O)C1	18212054	LDVDYVUZEKIBDP-ZXZARUISSA-N	152.171	-1.863	0	50	AAAA	in-vitro
Nc1nc2[nH]c(=O)cnc2c(=O)[nH]1	14419577	GLKCOBIIZKYKFN-UHFFFAOYSA-N	179.139	-1.411	0	50	AAAA	endogenous,in-man
O=C1CN[C@H](C2CNCNC2)CN1	669379320	YEGXSYYHLFUKDO-ZETCQYMHSA-N	184.243	-2.159	0	50	AAAA	
C[S@@](=O)C[C@H](N)C(=O)O	5339227	ZZLHPCSGGOGHFW-KTCWOMIQSA-N	151.187	-1.223	0	50	AAAA	endogenous,in-man
COC(=O)[C@@H](N)CCCNC(N)=O	34770242	JVJIDUNQGFPNLO-YFKPBYRVSA-N	189.215	-1.065	0	50	AAAA	in-vitro
CO[C@@H]1O[C@H]2CO[C@@H]([C@H]2O)[C@@H]1O	231373124	LYLSUYCOHWVOFS-AZEWMMITSA-N	176.168	-1.522	0	50	AAAA	
N[C@]12COC[C@H]1CS(=O)(=O)C2	536961224	WCYVDULTHHCVNH-WDSKDSINSA-N	177.225	-1.241	0	50	AAAA	
O=C(O)[C@@H]1NCC[C@@H]1O	2516853	BJBUEDPLEOHJGE-IUYQGCFVSA-N	131.131	-1.206	0	50	AAAA	endogenous,in-man
OC[C@H]1O[C@H](O)C[C@H](O)[C@@H]1O	5850791	PMMURAAUARKVCB-FSIIMWSLSA-N	164.157	-2.192	0	50	AAAA	endogenous
CN1CCN([C@H]2CC(=O)NC2=O)CC1	19881969	OZROCRXWRBNMDI-ZETCQYMHSA-N	197.238	-1.351	0	50	AAAA	
O[C@@H]1[C@H](O)[C@H](O)OC[C@H]1O	1529213	SRBFZHDQGSBBOR-MGCNEYSASA-N	150.130	-2.582	0	50	AAAA	endogenous,in-vitro
COCCNC(=S)NN	2169722	CFDHTKSXLMMHIO-UHFFFAOYSA-N	149.219	-1.029	0	50	AAAA	in-vitro
NC(=O)[C@H]1CNCCC1=O	100191299	LUAVEHIEIBFQEL-BYPYZUCNSA-N	142.158	-1.350	0	50	AAAA	
O=C1O[C@H]([C@@H](O)CO)C(=O)[C@H]1O	135778994	PJBQWWHYTVYMLO-PGIPBFRLSA-N	176.124	-2.805	0	50	AAAA	in-vitro
OCc1nc([C@@H]2COCCN2)n[nH]1	1875359822	QRNONHMOXPQFAG-YFKPBYRVSA-N	184.199	-1.042	0	50	AAAA	
N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1N	22581368	VUBSFQDNXFFAPF-RWOPYEJCSA-N	178.188	-3.289	0	50	AAAA	
NC(=O)NC(NC(N)=O)C(=O)O	895265	NUCLJNSWZCHRKL-UHFFFAOYSA-N	176.132	-2.266	0	50	AAAA	endogenous,in-man
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO	895290	QXKAIJAYHKCRRA-UZBSEBFBSA-N	166.129	-2.854	0	50	AAAA	endogenous,in-man
CO[C@@H]1O[C@H](CO)[C@@H](O)C[C@@H]1O	15635977	TTXGMVXSNBMYNY-VWDOSNQTSA-N	178.184	-1.538	0	50	AAAA	
NCC1(S(N)(=O)=O)CC1	585139351	KMOVRNZGLMFSFL-UHFFFAOYSA-N	150.203	-1.234	0	50	AAAA	
CC(=O)N[C@@H](C)C(N)=O	399492	DVOVBGJJSFSOPZ-VKHMYHEASA-N	130.147	-1.004	0	50	AAAA	in-vitro
O=C(O)CNCCCNCC(=O)O	1687658	RKPHYUBLENEQNT-UHFFFAOYSA-N	190.199	-1.275	0	50	AAAA	in-vitro
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)CO	895291	QXKAIJAYHKCRRA-NUNKFHFFSA-N	166.129	-2.854	0	50	AAAA	endogenous,in-man
C[C@@H](O)[C@@H](N)CO	2237183	MUVQIIBPDFTEKM-DMTCNVIQSA-N	105.137	-1.313	0	50	AAAA	in-vitro
N=C(N)NCCN1CCOCC1	4124483	QMQGMWROFMJIBB-UHFFFAOYSA-N	172.232	-1.198	0	50	AAAA	
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	4262102	HOVAGTYPODGVJG-PZRMXXKTSA-N	194.183	-2.567	0	50	AAAA	in-vivo
C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO	13508302	QZNPNKJXABGCRC-FUTKDDECSA-N	164.157	-2.350	0	50	AAAA	in-vitro
NN[C@H]1CCS(=O)(=O)C1	19167748	DBBOTJJFLMUEIN-BYPYZUCNSA-N	150.203	-1.363	0	50	AAAA	in-vitro
NN1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	101366391	BKMPLVDTVGNJRQ-ZXXMMSQZSA-N	180.163	-1.202	0	50	AAAA	
COC[C@H](N)C1(O)CNC1	958528657	YIDLQXYZCQDOFT-YFKPBYRVSA-N	146.190	-1.706	0	50	AAAA	
O[C@H]1[C@@H]2C[C@H](CN2)[C@@H]1O	238687734	SXXKDKGXKJEHOM-VANKVMQKSA-N	129.159	-1.300	0	50	AAAA	
NCCOCCN	1587409	GXVUZYLYWKWJIM-UHFFFAOYSA-N	104.153	-1.080	0	50	AAAA	in-vitro
NC(=S)NCC(=O)O	2166662	KIESEUTUOQOHLE-UHFFFAOYSA-N	134.160	-1.096	0	50	AAAA	
C[C@H]1OCCN[C@@H]1C(N)=O	168865208	LIJIQRSTNJHFNS-UHNVWZDZSA-N	144.174	-1.151	0	50	AAAA	
CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C	43763370	GNHGGSMJGHLAKR-YMVPXFTJSA-N	192.211	-1.292	0	50	AAAA	
CN1C(=O)CO[C@@H]2CNC[C@H]21	238301183	MUHXQUJVFLXNDX-PHDIDXHHSA-N	156.185	-1.185	0	50	AAAA	
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	901155	WQZGKKKJIJFFOK-PHYPRBDBSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
O=C1NC(=O)[C@H]2[C@H]1[C@H]1C=C[C@@]2(CO)O1	100216040	UZNMJFPMOGBOLQ-JEMLMZEFSA-N	195.174	-1.425	0	50	AAAA	
NC(=O)c1cnc(N)nc1N	75539919	VULZVYGZVOMUKU-UHFFFAOYSA-N	153.145	-1.260	0	50	AAAA	
Nc1nnn[nH]1	8100872	ULRPISSMEBPJLN-UHFFFAOYSA-N	85.070	-1.218	0	50	AAAA	in-vitro
CN(C)c1nc(N)nc(CN)n1	54957011	FKAMNCAQZDHPAB-UHFFFAOYSA-N	168.204	-1.022	0	50	AAAA	
O=C(O)C(=O)C[C@H](O)[C@@H](O)CO	1532570	WPAMZTWLKIDIOP-UCORVYFPSA-N	178.140	-2.256	0	50	AAAA	in-vivo,metabolite
O=C1CN(CCO)CCN1	4202822	DPUICVIJDAOKBK-UHFFFAOYSA-N	144.174	-1.590	0	50	AAAA	in-vitro
CN(CC(=O)O)C(=N)N	3861770	CVSVTCORWBXHQV-UHFFFAOYSA-N	131.135	-1.104	0	50	AAAA	endogenous,world
COC(=O)[C@H]1C[C@@H](N)CS1(=O)=O	257871433	TWBUPEMEAYJWBA-RFZPGFLSSA-N	193.224	-1.326	0	50	AAAA	
O=C(O)[C@@H]1CNC[C@@H]1C(=O)O	4203035	KMHDKGFRYVKQNW-ZXZARUISSA-N	159.141	-1.009	0	50	AAAA	
NNC[C@@H]1COCCO1	55298528	WPMVMYLFTXKTGI-RXMQYKEDSA-N	132.163	-1.135	0	50	AAAA	in-vitro
NC[C@@H]1CCNC[C@H]1O	95743101	RQEXJRROGBIXMM-NTSWFWBYSA-N	130.191	-1.085	0	50	AAAA	in-vitro
O=C1O[C@H](CO)C[C@]1(O)CO	1842873	KMUZIMNQBZNRHZ-NJGYIYPDSA-N	162.141	-1.982	0	50	AAAA	in-vitro
C[C@H](N)C(=O)NCCC(=O)O	2390897	LHMWTJPMNYKPGC-BYPYZUCNSA-N	160.173	-1.076	0	50	AAAA	
NNc1nncn1N	17878181	ZJJADRZINPLZGS-UHFFFAOYSA-N	114.112	-1.723	0	50	AAAA	in-vitro
CN(CCN)S(C)(=O)=O	20182975	XHZATVSDPWJIKI-UHFFFAOYSA-N	152.219	-1.164	0	50	AAAA	in-vitro
NC(=O)NCNC(N)=O	896137	KQVLODRFGIKJHZ-UHFFFAOYSA-N	132.123	-1.720	0	50	AAAA	in-vitro
Nc1nc(CCc2n[nH]c(N)n2)n[nH]1	18168271	RRIQYSBGTNWGDO-UHFFFAOYSA-N	194.202	-1.128	0	50	AAAA	
O=C1NCN=C2N=CN=C12	85210246	VUCMENXMJWBHGQ-UHFFFAOYSA-N	136.114	-1.045	0	50	AAAA	
NC(=O)CN1C[C@@H](O)CC1=O	3792328	IHLAQQPQKRMGSS-BYPYZUCNSA-N	158.157	-1.935	0	50	AAAA	world
O=C1CC[C@H](C2(O)CNC2)N1	2325898425	BZFCAIDGEIWCMX-RXMQYKEDSA-N	156.185	-1.401	0	50	AAAA	
NC1=NCCN1	1586435	DISXFZWKRTZTRI-UHFFFAOYSA-N	85.110	-1.096	0	50	AAAA	in-vitro
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O	895052	HMFHBZSHGGEWLO-NEEWWZBLSA-N	150.130	-2.582	0	50	AAAA	in-vitro
C[C@@H](O)C(CO)(CO)CO	71774121	PUWSPTQNHGUGDZ-RXMQYKEDSA-N	150.174	-1.670	0	50	AAAA	
Cn1ccn2c(CN)nnc2c1=O	584883699	BRVXOWINAUEMAX-UHFFFAOYSA-N	179.183	-1.113	0	50	AAAA	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	896168	WQZGKKKJIJFFOK-GNFDWLABSA-N	180.156	-3.221	0	50	AAAA	endogenous,in-man
O=P(O)(O)OC(CO)CO	3830897	DHCLVCXQIBBOPH-UHFFFAOYSA-N	172.073	-1.551	0	50	AAAA	endogenous,world
O=CN1CCN(C=O)CC1	388301	CBLGQEBXWDKYDI-UHFFFAOYSA-N	142.158	-1.083	0	50	AAAA	in-vitro
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	3830678	WQZGKKKJIJFFOK-QBFJYBIGSA-N	180.156	-3.221	0	50	AAAA	biogenic,in-vitro
COC(=O)[C@H]1C[C@@H](O)CN1	53993791	ZORHSASAYVIBLY-RFZPGFLSSA-N	145.158	-1.118	0	50	AAAA	in-vitro
O=C(O)Cn1c(=O)[nH][nH]c1=O	165064861	GPCMEVQQMDUXOZ-UHFFFAOYSA-N	159.101	-2.051	0	50	AAAA	
NC(=O)c1cn(CCO)nn1	170682777	KRAXIDREXOTWTA-UHFFFAOYSA-N	156.145	-1.631	0	50	AAAA	in-vitro
NC(=O)NC(=O)/C=C/C(=O)O	4726317	GWGLGTKSTGSWGQ-OWOJBTEDSA-N	158.113	-1.178	0	50	AAAA	
C[C@@]1(C(N)=O)C[C@@H](O)CN1	104595945	PTVFWRBQWJKYPO-XINAWCOVSA-N	144.174	-1.415	0	50	AAAA	
OC[C@H]1NC[C@@H](O)[C@@H]1O	1492250	OQEBIHBLFRADNM-UOWFLXDJSA-N	133.147	-2.328	0	50	AAAA	endogenous,world
COC(=O)CNCC(=O)OC	19691810	VNYJDSJLCWDYJK-UHFFFAOYSA-N	161.157	-1.078	0	50	AAAA	in-vitro
CN1CC[C@H](S(N)(=O)=O)C1=O	157457524	UVTKASFRDINUKG-BYPYZUCNSA-N	178.213	-1.494	0	50	AAAA	
CNC(=O)NC[C@@H]1COCCN1	234360768	VVZFLEPOBDWSFF-ZCFIWIBFSA-N	173.216	-1.096	0	50	AAAA	
O=C(O)[C@]1(F)CNCC1(CO)CO	1875271265	CMSGZDUEKBCAJE-SSDOTTSWSA-N	193.174	-1.647	0	50	AAAA	
O=C1C[C@H](C(=O)O)NC(=O)N1	895194	UFIVEPVSAGBUSI-UWTATZPHSA-N	158.113	-1.331	0	50	AAAA	endogenous,in-man
O=C1CC(=C2CNC2)C(=O)N1	1772715943	BKKLJVATTMABGS-UHFFFAOYSA-N	152.153	-1.067	0	50	AAAA	
N=C(N)NCCC[C@H](N)C(N)=O	1737947	ULEBESPCVWBNIF-BYPYZUCNSA-N	173.220	-1.938	0	50	AAAA	in-vivo
Nc1n[nH]c(N)n1	4118774	PKWIYNIDEDLDCJ-UHFFFAOYSA-N	99.097	-1.031	0	50	AAAA	in-vitro
N[C@@H]1CS(=O)(=O)C[C@@H]1N	23224603	SHSRKYMXSFBHOU-ZXZARUISSA-N	150.203	-1.931	0	50	AAAA	in-vitro