smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H](O)[C@H](O)[C@H](O)[C@H](C=O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	2356413180	QECIMGTVYLWJFS-ZQGWHXEBSA-N	310.299	-3.499	30	1	DAEF	
Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	36378786	XOMSYKKQVQYDMW-LJISPDSOSA-N	306.270	-1.167	30	1	DAEF	
CCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	26507139	NWEKQQYEGVHHCI-VTEVMWQTSA-N	319.321	-1.219	30	1	DAEF	
O=S(=O)(O)O[C@@H](CO)CC[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	198024229	ZVTQJNZAVIMCBG-PUXLEAQQSA-O	319.377	-2.729	30	1	DAEF	
O=C1C=CC(O)(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1	2356636109	VTVARPTUBCBNJX-RXGFPQBGSA-N	316.306	-2.381	30	1	DAEF	
NC(N)=NCCCC(NC(=O)[C@H](N)CCC(=O)O)=C(O)O	100386527	ONZZJLVBPFNPPP-ZCFIWIBFSA-N	303.319	-1.367	30	1	DAEF	endogenous,in-vitro
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H](O)[C@H]2O[C@H]21	2356378247	CDFHUZRDGPRGDK-MZTXZVFUSA-N	303.267	-3.403	30	1	DAEF	
NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)CS)C(N)=O	49050285	DJTRTNUOLIFYSK-YUMQZZPRSA-N	322.456	-1.570	30	1	DAEF	
C[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CC(=O)C(O)=C1	2356583994	PQNPVXHAFCSFFV-PDWLFKFUSA-N	302.279	-1.858	30	1	DAEF	
C[C@H](O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C=O	2356312974	ORPDMXINSRNXAT-VQLLTAFCSA-N	310.299	-3.499	30	1	DAEF	
OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	98209003	GNTPQQUJBAFHOR-MRLBHPIUSA-N	310.302	-1.791	30	1	DAEF	in-vitro
COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(C)(=O)=O	40973193	RGQFCXUQAZZQQE-RQJHMYQMSA-N	301.342	-1.462	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=NC[C@H](C)O	2356440664	KQMSOYQGGOVLMM-ISVAXAHUSA-N	302.327	-1.142	30	1	DAEF	
N#C[C@H]1C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C[C@H](O)[C@H]1O	2356781743	BTWZMPXQZXWWGU-QKZPOQFRSA-N	303.267	-3.438	30	1	DAEF	
CNC(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O	13802898	PCSYBTBAKASCBQ-UIISKDMLSA-N	301.303	-3.528	30	1	DAEF	
NC(=O)CC[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100386392	UGWWYFWTFFIGAY-LURJTMIESA-N	302.335	-1.966	30	1	DAEF	endogenous,in-vitro
CCNC(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	29563942	FRVVUQDKIOAECE-AATLWQCWSA-N	313.358	-1.620	30	1	DAEF	
O=C(Nc1cccs1)ONC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	653730163	DJAWHSSDORASHP-BUJSFMDZSA-N	317.323	-1.343	30	1	DAEF	
O=C[C@@H](O)[C@@H]1OC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356568301	JPLATTLXZFUKRQ-OOTFEHQKSA-N	324.282	-4.509	30	1	DAEF	
O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]2NC(=NCCCc3ccccc3)N[C@H]12	95590659	APEDQAQJDAPRQF-KRXYVZHUSA-N	321.377	-1.638	30	1	DAEF	
CC(C)[C@]1(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1CO	238781398	UUOXNCMORFTINO-RLAOKRIZSA-N	322.354	-2.021	30	1	DAEF	
O[C@H]1[C@H](O)[C@H]2NC(=NCCCc3ccccc3)N[C@H]2[C@@H](O)[C@H]1O	299844798	APEDQAQJDAPRQF-FVUFVHQMSA-N	321.377	-1.638	30	1	DAEF	
N#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O	147783797	YJJFQCVGOBHMFP-RUQSRZACSA-N	310.245	-1.816	30	1	DAEF	
C#CSc1cn(O[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27649831	PCGKLHLKXOPWDH-BHNWBGBOSA-N	300.292	-1.884	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	28525305	HXNFYJAIKLXWRU-RZMIWZGBSA-N	315.278	-1.752	30	1	DAEF	
O=C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	2356471610	ZTTRCZJSZGZSTB-RHUHEKDTSA-N	312.271	-4.916	30	1	DAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC[C@@H](O)C=C1	2356594077	IBDULJHDLZHBPN-UCHMUAQZSA-N	313.306	-2.058	30	1	DAEF	
C=C1CCO[C@@]2([C@H](O)[C@](C)(O)CO)CC(=O)[C@@]1(O)NC2=O	2356696341	UULQEUKOOOPNRR-OJAKKHQRSA-N	301.295	-2.417	30	1	DAEF	
C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(S)NC2=O	13555320	KFBVASKDPPXCRG-ZZKLTDFHSA-N	318.351	-2.365	30	1	DAEF	
OC[C@@H]1O[C@H](O)[C@H](/N=C/c2ccc3c(c2)OCO3)[C@@H](O)[C@@H]1O	103938693	UIYDBYNUALKLFL-WOHWIDGLSA-N	311.290	-1.366	30	1	DAEF	
O=C(OC1CNC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	220095756	SZCUDVBJZPPYDP-XPUUQOCRSA-N	321.311	-1.496	30	1	DAEF	
C=CCO[C@@H]1C[C@H]2C(=O)N3CCN(C(=O)CO)C[C@@H]3C(=O)N2C1	2356818144	DQTFIQKINQYPLD-GRYCIOLGSA-N	323.349	-1.796	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2cccc(F)c2)[C@H](O)[C@@H](O)[C@@H]1O	28523374	HSLAPTFRRXIYKT-OHGZIVOUSA-N	301.270	-1.024	30	1	DAEF	
NCCOC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168663	BDZBVMMGBIIMGN-RQJHMYQMSA-N	309.300	-1.509	30	1	DAEF	
CC(C)=C1OC(C)=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1=O	2356422733	UKFSNKVNIGYAGY-FDHIIDCNSA-N	316.306	-1.072	30	1	DAEF	
Cn1c(NC(=O)CN=C(N)N)ccc1C(=O)NCCC(=N)N	40466486	XTDXDUVRQVLYFZ-UHFFFAOYSA-N	308.346	-1.707	30	1	DAEF	
OC[C@H]1O[C@H](OCC#Cc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	103252172	RFOXYHNIOPKYGS-MRLBHPIUSA-N	310.302	-1.440	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)[C@H]1O	256101438	HASDUOHKNMHNJA-LFQXPTHPSA-N	303.267	-3.643	30	1	DAEF	endogenous,in-man
CC#CC#CC#C[C@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356437226	LYJPHLDIYOZDLR-AYCBFJCHSA-N	324.329	-2.416	30	1	DAEF	
C/N=C1/N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12	104188830	FXSQFHKICICQGF-XNLQKNPESA-N	308.338	-1.236	30	3	DAEF	
CC(C)[C@@]1(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1CO	2356677681	UUOXNCMORFTINO-ZSKRZSBTSA-N	322.354	-2.021	30	1	DAEF	
O=C[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	142468579	ZTTRCZJSZGZSTB-GDIDZOIGSA-N	312.271	-4.916	30	1	DAEF	
C[N+](C)(C)CC(=O)NCC(=O)NCC[N+]1(C)CCOCC1	27548643	NBQGBHQOQCKUHQ-UHFFFAOYSA-P	302.419	-1.598	30	1	DAEF	
C=CCNc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49032188	IXWARYMDHKRDHV-PPSWKLDYSA-N	322.325	-1.382	30	1	DAEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@](C)(O)[C@@]13O[C@@H]1[C@H](O)[C@@](C)(O)[C@H]23	137238201	DOBFRVWXGOGETH-BMGMTLFISA-N	312.318	-1.521	30	1	DAEF	
COC1=C(N[C@H](C)CO)C[C@](O)(CO)C/C1=N/CC(=O)O	238785370	HWSJJSITUUMTSO-LBCBGVEUSA-N	302.327	-1.142	30	1	DAEF	
N/C(=N/CC(=O)O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	49014218	XIWIOBWUTPVMOK-CRKDRTNXSA-N	301.259	-3.321	30	1	DAEF	
CN(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356873583	ZGBILYYGHHJHOB-UOYQFSTFSA-N	321.329	-2.899	30	1	DAEF	
N[C@H](CC[C@H](O)C=NC[C@H](O)CC[C@@H](N)C(=O)O)C(=O)O	2356684502	QWGIOMIEVFVREE-SGIHWFKDSA-N	305.331	-1.837	30	1	DAEF	
CC1=C[C@H]2O[C@@H]3C(O)(O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	85541739	GIFDKJGZBJMBIW-JWEOSPFWSA-N	312.318	-1.518	30	1	DAEF	biogenic,in-vitro
Cn1ncc2c1[C@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O	115919892	RQBKZSHXCSVMSL-NKWVEPMBSA-N	303.300	-1.053	30	1	DAEF	in-vivo
C[C@@]1(O)OCC=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	238761537	RTVMLLQXBWGCLC-OWRLWYGYSA-N	306.267	-3.005	30	1	DAEF	
C#CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49000249	JCLIMDWHRZIHMW-HMMKDHSLSA-N	305.294	-1.517	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	28522534	QNWIVEAPZXLPSJ-GAXJXZJTSA-N	301.270	-1.024	30	1	DAEF	
Cn1c(=O)c2c(n(C)c1=O)=N/C(=N/NNc1ccccc1F)N=2	13119038	JIMOYWODDPRHFI-LDADJPATSA-N	317.284	-1.636	30	3	DAEF	
C[C@@H](O)C(C=O)(C=O)O[C@H](C=O)n1cnc2c(N)ncnc21	100709790	IGFNTWYQNYJWEU-HTQZYQBOSA-N	307.266	-1.360	30	1	DAEF	
CN1[C@H]2CN3C4=C(C(=O)C(N)=CC4=O)[C@H](COC(N)=O)[C@@]3(O)[C@H]21	100863981	BERDCXFVILOZHD-NVTIQEIFSA-N	320.305	-2.353	30	1	DAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O	100385922	CYNWUBMJQHLSTE-MRVPVSSYSA-N	311.346	-1.266	30	1	DAEF	endogenous,in-vitro
O=C1C=C[C@@](O)(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356731349	KNXZAJMTQUGTCB-WZBKEBKWSA-N	318.322	-2.157	30	1	DAEF	
C=CCn1c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21	27107307	QLIDIHOXNXJUIU-XLPZGREQSA-N	323.309	-1.705	30	1	DAEF	
C[C@]1(CO)O[C@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49031154	WRJFIOAGJOKXAH-FIDNZITISA-N	306.278	-1.402	30	1	DAEF	
O=S(=O)(O)O[C@@H](CO)CC[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	58575803	ZVTQJNZAVIMCBG-RDYIHYRXSA-O	319.377	-2.729	30	1	DAEF	
C=C(CO)C(=O)O[C@@H]1[C@H](O)C=C(C=CC(C)(C)O)[C@H](O)[C@H]1O	2356843107	NBZUDMBUVXXWMW-YVECIDJPSA-N	314.334	-1.204	30	1	DAEF	
N/C(CNC=O)=N\[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	100769437	PMCOGCVKOAOZQM-UCVXFZOQSA-N	313.203	-3.354	30	1	DAEF	endogenous,in-vitro
CC(C)[C@]1(O)[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@@H]3O[C@]3(CO)[C@]1(C)[C@H]2O	2356608279	JXOTUWXBCSPKTD-SLRFGESPSA-N	314.334	-1.439	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O	28524073	UGWYTOSPUWXJOD-CXFFXRLESA-N	315.278	-1.752	30	1	DAEF	
COC(=O)CNc1nc(N)c(C(=O)N=C(N)N)nc1Cl	73170123	LVGFBQHHXGVTLJ-UHFFFAOYSA-N	301.694	-1.289	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cc(O)ccc2O)[C@@H](O)[C@@H](O)[C@@H]1O	28525260	CJGKAFXTBILTPO-RZMIWZGBSA-N	315.278	-1.752	30	1	DAEF	
COC1=C(N[C@@H](CCC(=O)O)C(=O)O)C[C@](O)(CO)CC1=O	154818390	DYTYGLGPPCXREZ-WPPNPWJKSA-N	317.294	-1.162	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	28525306	HXNFYJAIKLXWRU-PJFSLGNBSA-N	315.278	-1.752	30	1	DAEF	
N#C[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1	6528026	NVLTYOJHPBMILU-KKKKKVIPSA-N	311.290	-1.227	30	1	DAEF	in-man
CNCCCCNC(=O)N1CC[C@@H](NS(=O)(=O)O)[C@H]1C=O	66167056	KICDPLXBZKSLNF-NXEZZACHSA-N	322.387	-1.270	30	1	DAEF	in-vitro
N[C@H](C=O)[C@@H]1O[C@H](n2cc(C(=O)O)c(O)nc2=O)[C@H](O)[C@@H]1O	2356707008	YEBIHIICWDDQOL-ALXXOCQFSA-N	315.238	-3.208	30	1	DAEF	
O=C1C=C[C@@](O)(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356731348	KNXZAJMTQUGTCB-QUGYJXMDSA-N	318.322	-2.157	30	1	DAEF	
COC1=C(NCCC[C@H](N)C(=O)O)C[C@](O)(CO)CC1=O	2356805956	AERJYLRVJRRKIZ-ISVAXAHUSA-N	302.327	-1.288	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)cc2O)[C@@H](O)[C@@H](O)[C@H]1O	40752775	UGWYTOSPUWXJOD-OELUCEDZSA-N	315.278	-1.752	30	1	DAEF	
N#Cc1c(N)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2ncnc(N)c12	253634590	GPEPWIICLLUDAS-ADVRJHOBSA-N	306.282	-1.921	30	3	DAEF	
N#C[C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@@H](O)[C@@H]1O	238778623	HASDUOHKNMHNJA-JGZJKUPSSA-N	303.267	-3.643	30	1	DAEF	
O=C1C2=C(C=C[C@H](C(=O)O)N2)C(=O)C2=C1NCCS2(=O)=O	44138082	RIAQIBXBZCYHMD-ZCFIWIBFSA-N	310.287	-1.766	30	1	DAEF	
N/C(=N\CCC[C@H](N)C(=O)O)N[C@@H](CCC(=O)O)C(=O)O	4166395	BZUMXZRZGXIMHD-BQBZGAKWSA-N	304.303	-1.599	30	1	DAEF	biogenic,in-vitro
CC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)CS)C(N)=O	49089530	CQABFUWDEJIUJI-YUMQZZPRSA-N	305.356	-2.267	30	1	DAEF	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	64540705	CDSNPCIXSRDFFK-MCLBWRBJSA-N	315.364	-4.863	30	1	DAEF	
C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O	967752	WOUDXEYYJPOSNE-ZZKLTDFHSA-N	302.283	-3.302	30	1	DAEF	in-man
CC1=C[C@@H]2O[C@H]3C(O)(O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	2356664705	GIFDKJGZBJMBIW-VDRKTJBKSA-N	312.318	-1.518	30	1	DAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356635241	XOPPYWGGTZVUFP-UHUGDDEESA-N	312.271	-4.916	30	1	DAEF	
OC/C=C/C#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38287131	DTDBCOVIELLDPH-YBZJWKORSA-N	324.329	-2.086	30	1	DAEF	biogenic,in-vitro
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2CCCC2)[C@H](O)[C@@H]1O	2356862900	UOJBCYQCCJJSBH-MXYBEHONSA-N	324.377	-1.079	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N\[C@H](C)CO	14636573	NKJVQFFOGWSVTJ-HACWYEHISA-N	302.327	-1.142	30	1	DAEF	
C[C@]12OC[C@]3(C[C@@H]1O)[C@H](O[C@@H]1[C@H](O)[C@@H](O)[C@@]3(C)[C@@]13CO3)[C@@H]2O	27638473	VBHXYHHQTHXWDT-DSMXNCPVSA-N	314.334	-1.835	30	1	DAEF	
C[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CC=O	238764668	WTYMEKOAVKHRJF-DRELSCCUSA-N	310.299	-3.498	30	1	DAEF	
N[C@@H](CC[C@@H](O)CN=C[C@@H](O)CC[C@@H](N)C(=O)O)C(=O)O	2356684498	QWGIOMIEVFVREE-JLIMGVALSA-N	305.331	-1.837	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@@H](O)[C@@H]1O	100772390	HASDUOHKNMHNJA-QJSMZWOXSA-N	303.267	-3.643	30	1	DAEF	endogenous,in-man
C=CC[S@](=O)C[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	2356530193	HNJGGWRGXDWZBY-UWCLWIGYSA-N	306.340	-1.317	30	1	DAEF	
N#C[C@H]1C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C[C@@H](O)[C@@H]1O	2356781742	BTWZMPXQZXWWGU-PBAWZIGPSA-N	303.267	-3.438	30	1	DAEF	
N#C[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O	34194413	HASDUOHKNMHNJA-WTGJLRKRSA-N	303.267	-3.643	30	1	DAEF	
N[C@@H](CC[C@H](O)C/N=C/[C@H](O)CC[C@H](N)C(=O)O)C(=O)O	85901457	QWGIOMIEVFVREE-CFPMBISISA-N	305.331	-1.837	30	1	DAEF	in-man
NC(N)=NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N21	13781159	QVXJGSMIEKQKJY-VGMNWLOBSA-N	314.415	-1.843	30	1	DAEF	
O=C(COP(=O)(O)O)N(O)CCCOP(=O)(O)O	58638417	IISKWLQYGVRJHI-UHFFFAOYSA-N	309.104	-1.187	30	1	DAEF	in-vitro
O=C[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	2356471608	ZTTRCZJSZGZSTB-NPQLUEORSA-N	312.271	-4.916	30	1	DAEF	
NCC[C@H](NC(=O)[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-])C(=O)O	13809550	BATAYPXSEOMBHC-BQBZGAKWSA-N	319.322	-2.892	30	1	DAEF	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)c1ccc(O)cc1	238788896	HELXVRZEFXGLOR-IRCOFANPSA-N	300.263	-1.809	30	1	DAEF	
N#Cc1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	5940998	GPEPWIICLLUDAS-JTFADIMSSA-N	306.282	-1.921	30	3	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccc(F)c2)[C@@H](O)[C@@H](O)[C@H]1O	40752803	HSLAPTFRRXIYKT-LHGWMAECSA-N	301.270	-1.024	30	1	DAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC[C@@H](O)C=C1	2356594076	IBDULJHDLZHBPN-QSAXWINLSA-N	313.306	-2.058	30	1	DAEF	
CC(C)C[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O	48995244	PGDGDEYKXGREOE-YUMQZZPRSA-N	319.383	-1.108	30	1	DAEF	
CC#CCn1c(N2CCNC(=O)C2)nc2c1c(O)nc(=O)n2C	473249624	XAZRCYKGPXDOLZ-UHFFFAOYSA-N	316.321	-1.205	30	1	DAEF	
NC(N)=NC(=O)c1nc(Cl)c(NCc2nnn[nH]2)nc1N	73129935	UWNBWRDWTWDVKO-UHFFFAOYSA-N	311.697	-1.749	30	1	DAEF	
C#Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)n2ncnc(N)c12	114305151	NLOYTUHPXWAYCN-SGESHTKJSA-N	304.306	-1.163	30	1	DAEF	
CCNC(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	13560187	FRVVUQDKIOAECE-XFWSIPNHSA-N	313.358	-1.620	30	1	DAEF	
NCCCCC(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O	100385951	RFJHFBVGUCKNMW-QMMMGPOBSA-N	302.379	-1.102	30	1	DAEF	endogenous,in-vitro
C=CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	5420928	WFNQSFCAKPHKRZ-QRIDJOKKSA-N	320.309	-1.670	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccccc2F)[C@H](O)[C@@H](O)[C@@H]1O	28525464	BGZSASSPYSSSIQ-OHGZIVOUSA-N	301.270	-1.024	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@](O)(CO)CC1=N[C@@H](C)CO	2356390944	NKJVQFFOGWSVTJ-ISVAXAHUSA-N	302.327	-1.142	30	1	DAEF	
N#C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1	2356609691	KCVXNPDAHDGXFD-AJSWTNHPSA-N	311.290	-1.227	30	1	DAEF	
O=C1NC(=O)C(/C=N/NS(=O)(=O)c2ccccc2)C(=O)N1	103238325	INJDPERGRVAIEO-WUXMJOGZSA-N	310.291	-1.067	30	1	DAEF	
N#Cc1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	29470019	UVRMMUBFOANOGQ-PPSWKLDYSA-N	307.266	-2.247	30	1	DAEF	
O=C1C=C[C@](O)(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356731346	KNXZAJMTQUGTCB-QQOHENMQSA-N	318.322	-2.157	30	1	DAEF	
C/C(O)=N/[C@@H]1C(=O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	13511618	PJXPCJRMEMWUFY-VCMDJLOCSA-N	307.255	-2.823	30	1	DAEF	in-vitro,metabolite
Cn1ncc2c1[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O	115919891	RQBKZSHXCSVMSL-RNFRBKRXSA-N	303.300	-1.053	30	1	DAEF	in-vivo
N#CCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	238741764	RAEJAHPXSZJAKE-RKQHYHRCSA-N	311.290	-1.363	30	1	DAEF	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)COC)[C@H](O)[C@H]1O	2356846898	ORQCCSTYBLYDBL-FQPOAREZSA-N	300.311	-2.622	30	1	DAEF	
O=C(C=Cc1ccc(O)cc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356419043	FMMQFGNJOTXLGF-FQKPHLNHSA-N	310.302	-1.183	30	1	DAEF	
O=C1C2=C(C=C[C@@H](C(=O)O)N2)C(=O)C2=C1NCCS2(=O)=O	44138085	RIAQIBXBZCYHMD-LURJTMIESA-N	310.287	-1.766	30	1	DAEF	
NC1=CC2=NCCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(c32)C1=O	139904563	AUNGFOATFKRUPG-SEWBAHNZSA-N	319.317	-1.516	30	1	DAEF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CC#CCO	84668969	DMFVZWZPIYKRAC-QJPTWQEYSA-N	306.274	-2.476	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@](O)(CO)CC1=NC[C@H](C)O	2356440666	KQMSOYQGGOVLMM-SDBXPKJASA-N	302.327	-1.142	30	1	DAEF	
COC1=C(N[C@H](C)CO)C[C@](O)(CO)C/C1=N\CC(=O)O	138737271	HWSJJSITUUMTSO-DCCQPTSCSA-N	302.327	-1.142	30	1	DAEF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]([C@H](C)O)[C@@H](CC=O)OC)[C@@H]1O	2356651004	ZCJHHFURBPUVPW-IMYLIZKESA-N	322.354	-1.162	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccccc2F)[C@@H](O)[C@@H](O)[C@@H]1O	28525462	BGZSASSPYSSSIQ-NNPMUMGISA-N	301.270	-1.024	30	1	DAEF	
N[C@@H](CC[C@@H](O)/C=N/C[C@@H](O)CC[C@@H](N)C(=O)O)C(=O)O	85901459	QWGIOMIEVFVREE-FSOSTMLJSA-N	305.331	-1.837	30	1	DAEF	in-man
N#C[C@]1(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@H](O)[C@H]2O[C@H]21	238774710	CDFHUZRDGPRGDK-SYQIVBQVSA-N	303.267	-3.403	30	1	DAEF	
N#C[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@H](O)[C@H]1O	137452303	GVFAYMLCFVOLFT-RBLWNENSSA-N	305.283	-3.419	30	1	DAEF	
N[C@@H](CC[C@H](O)C/N=C\[C@H](O)CC[C@H](N)C(=O)O)C(=O)O	238780124	QWGIOMIEVFVREE-PDLXYCEGSA-N	305.331	-1.837	30	1	DAEF	
CC=CC1=CC(=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356638094	QZILCMMQASUSFP-ZSKRZSBTSA-N	316.306	-2.382	30	1	DAEF	
N#C[C@H]1C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C[C@@H](O)[C@H]1O	2356781741	BTWZMPXQZXWWGU-LQHINEMHSA-N	303.267	-3.438	30	1	DAEF	
C#CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c(=O)nc1O	1772619404	QISMLDHLJJSXBV-DNRKLUKYSA-N	312.278	-1.774	30	1	DAEF	
C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC[P+](=O)O)C(=O)O	2356327809	JBCIJZQAABCWHA-DSYKOEDSSA-P	308.251	-1.468	30	1	DAEF	
C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CC=O	2356657161	WTYMEKOAVKHRJF-GIBQNNFTSA-N	310.299	-3.498	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2O[C@H]2[C@@H]1O	2356340018	FNRGBSSYFROMOQ-ASUUARNSSA-N	303.267	-3.403	30	1	DAEF	
CCNC(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	29563938	FRVVUQDKIOAECE-XKNYDFJKSA-N	313.358	-1.620	30	1	DAEF	
C#C[C@]1(O)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1(F)F	40379279	PZFBKGYNEDOTPK-VCMDJLOCSA-N	305.233	-2.219	30	1	DAEF	
CC[C@@H](C)[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O	73224313	UFBUNDCWGIMXMK-FWWHASMVSA-N	300.315	-1.891	30	1	DAEF	
NC1=NC(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)C(N)=N1	104012138	VDAOMKOYOAEUOZ-IDUWFGFVSA-N	309.311	-1.686	30	3	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccc(F)c2)[C@H](O)[C@@H](O)[C@H]1O	40752800	HSLAPTFRRXIYKT-WVXDKVEDSA-N	301.270	-1.024	30	1	DAEF	
C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CC(=O)C(O)=C1	2356583992	PQNPVXHAFCSFFV-HDLKOFKZSA-N	302.279	-1.858	30	1	DAEF	
C#CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)nc1O	1772639052	ZNKMWPGVXXVLEK-TURQNECASA-N	300.242	-1.450	30	1	DAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(N)=O	13650889	PYLIRDMIHCSMPW-YUMQZZPRSA-N	302.335	-3.493	30	1	DAEF	
[N-]=[N+]=Nc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	33993329	YSFMXIULKVUVMD-UMMCILCDSA-N	324.257	-1.745	30	1	DAEF	
CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)ON)C=C[C@@H]1OC(C)=O	473083649	CRUYXMZMQKLMJW-AEJSXWLSSA-N	324.311	-1.513	30	1	DAEF	
O=C[C@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356560408	SCNMSNRHKWGYGM-DZSILCKYSA-N	312.271	-4.916	30	1	DAEF	
N/C(CNC=O)=N\[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	12495796	PMCOGCVKOAOZQM-GVYWOMJSSA-N	313.203	-3.354	30	1	DAEF	endogenous,in-vitro
O=C1C=CC(O)(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1	2356636108	VTVARPTUBCBNJX-FHUSYTEZSA-N	316.306	-2.381	30	1	DAEF	
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1	897479	KCVXNPDAHDGXFD-XNJGVTPASA-N	311.290	-1.227	30	1	DAEF	
CCNC(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	13560186	FRVVUQDKIOAECE-KATARQTJSA-N	313.358	-1.620	30	1	DAEF	
CC(C)[C@H](N)C(=O)N[C@@H](C(=O)O)[C@@H]1C[C@H](N=C(N)N)[C@H]2CN12	22863061	DGIHWRUPUISVIZ-PXYNKVPHSA-N	312.374	-2.362	30	1	DAEF	in-vitro
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)[C@@H]1O	256101436	HASDUOHKNMHNJA-IELDNTLWSA-N	303.267	-3.643	30	1	DAEF	endogenous,in-man
N[C@H](CC[C@H](O)/C=N/C[C@@H](O)CC[C@@H](N)C(=O)O)C(=O)O	14719140	QWGIOMIEVFVREE-KZTUKLGASA-N	305.331	-1.837	30	1	DAEF	endogenous,in-man
OC[C@@H]1O[C@H](O)[C@H](/N=C\c2ccc3c(c2)OCO3)[C@H](O)[C@H]1O	263608786	UIYDBYNUALKLFL-OKQFXJHWSA-N	311.290	-1.366	30	1	DAEF	
CC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O	49109530	KESSZIBSBUCMAO-RCOVLWMOSA-N	305.356	-1.498	30	1	DAEF	
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21	66258270	FDQMCMRMROYDRV-GSWPYSDESA-N	307.266	-2.683	30	1	DAEF	
Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	6521386	FUTVTSDLQPMPRT-IWSPIJDZSA-N	320.323	-1.530	30	1	DAEF	
CC1=C(O)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(O)[C@H]2COC(=N)O	936069588	WSKIQFDJFXQXSL-NPFSNXLTSA-N	321.289	-1.292	30	1	DAEF	in-vitro
O=C(O)/C(C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)=N/O	584905133	KFGHSGKOOHKNEU-WVMCLEPLSA-N	303.160	-2.517	30	1	DAEF	in-vitro
NCC(=O)NC/C(O)=N/S(=O)(=O)c1ccc(CCO)cc1	27197911	XGNGSTHEDUQCOJ-UHFFFAOYSA-N	315.351	-1.059	30	1	DAEF	
C[C@H](O)C(C=O)(C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21	100709777	IGFNTWYQNYJWEU-YUMQZZPRSA-N	307.266	-1.360	30	1	DAEF	
N#Cc1nc2nc(CNCCNCC(=O)O)[nH]c2nc1C#N	587228336	BIMCJAQMNHTERH-UHFFFAOYSA-N	300.282	-1.140	30	1	DAEF	
CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C	28825075	JUSIGURQRFKQKK-UHFFFAOYSA-N	316.365	-1.133	30	1	DAEF	
C=CCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49032192	IXWARYMDHKRDHV-WOUKDFQISA-N	322.325	-1.382	30	1	DAEF	
C[C@@]1(O)OCC=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1=O	2356448186	RTVMLLQXBWGCLC-YIIOAFFUSA-N	306.267	-3.005	30	1	DAEF	
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)O	34064466	ZZIFPJZQHRJERU-WDSKDSINSA-N	307.328	-2.206	30	1	DAEF	
NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CS	49019056	ARYHQYJCEGJCPK-BQBZGAKWSA-N	303.340	-1.648	30	1	DAEF	
Cc1ccccc1NN/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1	136921980	PLSIJKYOMHXCGV-QGOAFFKASA-N	313.321	-1.467	30	3	DAEF	
C#CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	5826887	YDTVWSYKLQAQHX-QRIDJOKKSA-N	318.293	-2.223	30	1	DAEF	
CC(C)=C1OC(C)=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1=O	2356422732	UKFSNKVNIGYAGY-CROINBHNSA-N	316.306	-1.072	30	1	DAEF	
NC[C@H](NC(=O)[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-])C(N)=O	13531435	VDNHQWIPHPLQBI-WDSKDSINSA-N	304.311	-3.881	30	1	DAEF	
N[C@@H](CC[C@@H](O)/C=N/C[C@H](O)CC[C@H](N)C(=O)O)C(=O)O	85901463	QWGIOMIEVFVREE-DQQZRLMWSA-N	305.331	-1.837	30	1	DAEF	in-man
NC(N)=NC(=O)c1nc(Cl)c(NCP(=O)(O)O)nc1N	73129729	RWVBADCFJFDCIT-UHFFFAOYSA-N	323.637	-1.327	30	1	DAEF	
CC#CC#CC#C[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356437228	LYJPHLDIYOZDLR-VJQRDGCPSA-N	324.329	-2.416	30	1	DAEF	
NC(N)=NCCC[C@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O	100385926	CYNWUBMJQHLSTE-QMMMGPOBSA-N	311.346	-1.266	30	1	DAEF	endogenous,in-vitro
C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(NC)NC2=O	101170407	ITUWNXUELNYQDE-ZBPZKIAKSA-N	315.326	-3.075	30	1	DAEF	
CC(C)(C)C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	49785211	FHKMOCWIZOMDLM-PRULPYPASA-N	324.333	-1.454	30	1	DAEF	
C#CSc1cn(O[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27649827	PCGKLHLKXOPWDH-OOZYFLPDSA-N	300.292	-1.884	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=NCC(=O)O	2356714907	NCZZDMCBYGVEGP-LBPRGKRZSA-N	302.283	-1.439	30	1	DAEF	
C[N@]1[C@H]2CN3C4=C(C(=O)C(N)=CC4=O)[C@H](COC(=N)O)[C@@]3(O)[C@H]21	1857536690	BERDCXFVILOZHD-IGQGPDAASA-N	320.305	-1.939	30	1	DAEF	
CC(=O)N[C@H](CSC(=NO)[C@H](O)P(=O)(O)O)C(=O)O	2356821363	FZWZNRYXWVCQFM-CLZZGJSISA-N	316.228	-1.407	30	1	DAEF	
O=C1N/C(=N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)N/C1=C\c1ccco1	6009803	NSUPLEXBOCFUFS-SYDWZCNJSA-N	324.293	-2.243	30	1	DAEF	
C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(S)NC2=O	101170396	KFBVASKDPPXCRG-CWPPHPDTSA-N	318.351	-2.365	30	1	DAEF	
C[N@@]1[C@H]2CN3C4=C(C(=O)C(N)=CC4=O)[C@H](COC(=N)O)[C@@]3(O)[C@H]21	1857536691	BERDCXFVILOZHD-ZYKDHLLQSA-N	320.305	-1.939	30	1	DAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1	14455430	NVLTYOJHPBMILU-KTEZLCCFSA-N	311.290	-1.227	30	1	DAEF	endogenous,in-man
N#Cc1c(N)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1716251	GPEPWIICLLUDAS-BOVONTJDSA-N	306.282	-1.921	30	1	DAEF	
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356615965	NVLTYOJHPBMILU-IKKURHKOSA-N	311.290	-1.227	30	1	DAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356615964	NVLTYOJHPBMILU-IIEFLBBWSA-N	311.290	-1.227	30	1	DAEF	
Nc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H]2O)cc1	27756722	AHYFEWCIELSTQU-OPRDCNLKSA-N	303.292	-1.379	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)[C@@H]1O	2356668178	HASDUOHKNMHNJA-MBSJLQTQSA-N	303.267	-3.643	30	1	DAEF	
O=C/C=N/c1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@@H](O)CO	263620908	PUEQUELBQOQOOV-GDYLTAHKSA-N	316.270	-2.724	30	1	DAEF	in-vitro
C[C@H](O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)C=O	2356312972	ORPDMXINSRNXAT-HMZZNCNCSA-N	310.299	-3.499	30	1	DAEF	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2CCCC2)[C@@H](O)[C@H]1O	8643513	UOJBCYQCCJJSBH-MYZSUADSSA-N	324.377	-1.079	30	1	DAEF	biogenic
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)[C@@H]1O	256101442	HASDUOHKNMHNJA-WUKAKGQSSA-N	303.267	-3.643	30	1	DAEF	endogenous,in-man
N[C@H](C=O)[C@@H]1O[C@H](n2cc(C(=O)O)c(O)nc2=O)[C@@H](O)[C@@H]1O	2356707011	YEBIHIICWDDQOL-QZIAOZNMSA-N	315.238	-3.208	30	1	DAEF	
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CS)C(N)=O	49017419	LQWQXIAOHFAZAL-YUMQZZPRSA-N	318.399	-1.707	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H](O)[C@@H]1O	2356593304	GVFAYMLCFVOLFT-MBSJLQTQSA-N	305.283	-3.419	30	1	DAEF	
CC(C)[C@]1(O)[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@@H]3O[C@]3(CO)[C@@]1(C)[C@@H]2O	2356608277	JXOTUWXBCSPKTD-AIMKYCOJSA-N	314.334	-1.439	30	1	DAEF	
N/C(=N\CCC[C@H](N)C(=O)O)N[C@H](CCC(=O)O)C(=O)O	4166416	BZUMXZRZGXIMHD-NKWVEPMBSA-N	304.303	-1.599	30	1	DAEF	biogenic,in-vitro
CC(=O)N(O)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(N)=O	27412946	XXZXWLOQXCADNG-WPRPVWTQSA-N	316.358	-1.255	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@](O)(CO)C/C1=N\[C@H](C)CO	14636575	NKJVQFFOGWSVTJ-VYBYYZCPSA-N	302.327	-1.142	30	1	DAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356635242	XOPPYWGGTZVUFP-YSNGDUHMSA-N	312.271	-4.916	30	1	DAEF	
CNC1=C(OC)C(=N[C@H](C(=O)O)[C@H](C)O)C[C@](O)(CO)C1	2356808543	YXMOBQNNYRXQDK-TXMMPKFLSA-N	302.327	-1.144	30	1	DAEF	
O=c1[nH]c(N/N=C\[C@H](O)[C@@H](O)[C@H](O)CO)nc2ccccc12	5543376	UTIVVZUTKDIEAQ-VZNHQRJYSA-N	308.294	-1.604	30	1	DAEF	
CO/N=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O	25966233	FQSPFOVCHGZCIK-YOMQDVOZSA-N	306.296	-1.964	30	1	DAEF	
OC[C@@H]1O[C@H](O)[C@H](/N=C\c2ccc3c(c2)OCO3)[C@@H](O)[C@@H]1O	4803764	UIYDBYNUALKLFL-FNAGWSORSA-N	311.290	-1.366	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2cccc(F)c2)[C@@H](O)[C@@H](O)[C@@H]1O	28523372	HSLAPTFRRXIYKT-NNPMUMGISA-N	301.270	-1.024	30	1	DAEF	
C=CCOCCOCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	28570045	CXHIXYZRZKOFCG-KVSVUVNWSA-N	308.327	-1.978	30	1	DAEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]1(O)[C@@H]2[C@@](C)(O)[C@@H](O)[C@H]1O	238782445	FTHQHWNKKLTVLA-LXOIURBOSA-N	314.334	-1.537	30	1	DAEF	
CC=CC1=CC(=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356638093	QZILCMMQASUSFP-OYIZLPQKSA-N	316.306	-2.382	30	1	DAEF	
C=C(CO)C(=O)O[C@H]1[C@@H](O)[C@@H](O)C(C=CC(C)(C)O)=C[C@H]1O	2356843106	NBZUDMBUVXXWMW-MROQNXINSA-N	314.334	-1.204	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2O[C@@H]2[C@@H]1O	2356340021	FNRGBSSYFROMOQ-QSURCUMXSA-N	303.267	-3.403	30	1	DAEF	
N#Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(S)c12	49067788	MQBRCXKKACVGQU-FCKMSMMTSA-N	309.307	-1.402	30	1	DAEF	
CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)ON)C=C[C@H]1OC(C)=O	473083653	CRUYXMZMQKLMJW-OPRDCNLKSA-N	324.311	-1.513	30	1	DAEF	
O=C(/C=C/c1ccc(O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238741086	FMMQFGNJOTXLGF-XHAQYIIGSA-N	310.302	-1.183	30	1	DAEF	
CC1=C[C@@H]2O[C@H]3C(O)(O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O	2356664703	GIFDKJGZBJMBIW-DCRBEEGNSA-N	312.318	-1.518	30	1	DAEF	
C=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N)n1	39341364	KLAPKLLLBGIILR-UHFFFAOYSA-O	303.324	-1.662	30	1	DAEF	
O=C(Nc1ccccc1)ONC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	653727796	FGGZIVIPIWHKIJ-CHWFTXMASA-N	311.294	-1.405	30	1	DAEF	
N[C@H](CC[C@H](O)C=NC[C@@H](O)CC[C@@H](N)C(=O)O)C(=O)O	2356684496	QWGIOMIEVFVREE-AXTSPUMRSA-N	305.331	-1.837	30	1	DAEF	
C[C@@H]1CCCCN1N/N=C1/N=c2c(=O)n(C)c(=O)n(C)c2=N1	61714919	PFWBQJDNFUWLMV-NIRIDEOPSA-N	305.342	-2.013	30	3	DAEF	
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CS)C(N)=O	49013656	ONVFOSNLHNIVBM-YUMQZZPRSA-N	319.383	-1.108	30	1	DAEF	
C#CCNc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49021026	SBJUKNZKOSENCA-PPSWKLDYSA-N	320.309	-1.935	30	1	DAEF	
C=CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	39005258	QTKRCLXILDRRPB-WOUKDFQISA-N	322.325	-1.382	30	1	DAEF	
NC(=O)CCC(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O	100385909	BDYOHVHFBYTVSQ-LURJTMIESA-N	302.335	-1.966	30	1	DAEF	endogenous,in-vitro
C[C@]1(O)OCC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1=O	2356448188	RTVMLLQXBWGCLC-ZTYBOUBRSA-N	306.267	-3.005	30	1	DAEF	
COCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	103255085	JCKLGUJWQUUTRL-OWYFMNJBSA-N	324.329	-1.137	30	1	DAEF	
OC[C@H]1O[C@@H](O)[C@@H](/N=C\c2ccc3c(c2)OCO3)[C@@H](O)[C@@H]1O	195429057	UIYDBYNUALKLFL-QMTIDYMJSA-N	311.290	-1.366	30	1	DAEF	
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1	6528008	NVLTYOJHPBMILU-LEZGYBIHSA-N	311.290	-1.227	30	1	DAEF	in-man
CN(C(=O)C[C@H](N)CCCO)[C@H]1CN=C(/N=C(/N)O)NC1=O	26499027	ONVMPGZIIGWNHY-SFYZADRCSA-N	314.346	-2.338	30	1	DAEF	
NCCOC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	220101738	BDZBVMMGBIIMGN-BQBZGAKWSA-N	309.300	-1.509	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H](O)[C@H]1O	263636587	GVFAYMLCFVOLFT-LFQXPTHPSA-N	305.283	-3.419	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@H]1O	40540513	QNWIVEAPZXLPSJ-WVXDKVEDSA-N	301.270	-1.024	30	1	DAEF	
CC(C)(O)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O	85508568	IZLYIEOSKVYJIP-CMRFCULNSA-N	312.318	-1.423	30	1	DAEF	biogenic,in-vitro
C=CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	169319722	IRXWQSJEROPPCA-TURQNECASA-N	300.267	-2.287	30	1	DAEF	
N#Cc1c(N)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncnc(N)c12	105293854	GPEPWIICLLUDAS-IZRASGFBSA-N	306.282	-1.921	30	3	DAEF	
CC(C)C[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O	49088095	PWNSECVUDWECNM-IUCAKERBSA-N	314.342	-1.501	30	1	DAEF	
O[C@H]1[C@@H](O)[C@@H]2NC(=NCCCc3ccccc3)N[C@H]2[C@@H](O)[C@H]1O	95590657	APEDQAQJDAPRQF-LACSLYJWSA-N	321.377	-1.638	30	1	DAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1	2356609694	KCVXNPDAHDGXFD-PRFQISJJSA-N	311.290	-1.227	30	1	DAEF	
CO/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	45261405	FNGTXIQGXDOBSN-CJRHRTOWSA-N	313.306	-1.154	30	1	DAEF	
CC#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	66252041	QYTQNUFAFHHPKD-NHULRPGXSA-N	305.294	-1.587	30	1	DAEF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#N)c2c(N)ncnc21	28457694	DUDRTIFDZYRYGJ-NHULRPGXSA-N	305.294	-1.113	30	1	DAEF	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71787442	CDSNPCIXSRDFFK-OIQBFKBXSA-N	315.364	-4.863	30	1	DAEF	
C/C(O)=N/[C@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO	9211783	SQVRNKJHWKZAKO-QYKRXNJRSA-N	309.271	-3.032	30	1	DAEF	in-vitro,metabolite
NC(=O)CC[C@@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100386388	UGWWYFWTFFIGAY-ZCFIWIBFSA-N	302.335	-1.966	30	1	DAEF	endogenous,in-vitro
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)cc2O)[C@@H](O)[C@@H](O)[C@@H]1O	28524070	UGWYTOSPUWXJOD-RZMIWZGBSA-N	315.278	-1.752	30	1	DAEF	
O=C(NC1CNC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	207116061	ZYTMUDLKBAIEAQ-YUMQZZPRSA-N	320.327	-1.923	30	1	DAEF	
Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	36378789	XOMSYKKQVQYDMW-KBUPBQIOSA-N	306.270	-1.167	30	1	DAEF	
CC(C)[C@@]1(O)[C@H]2C(=O)O[C@@H]1[C@@H](O)[C@]1(C)[C@@]2(O)C[C@H]2O[C@]21CO	238744870	JXOTUWXBCSPKTD-FRQPUNFQSA-N	314.334	-1.439	30	1	DAEF	
OC[C@H]1O[C@H](O)[C@@H](/N=C\c2ccc3c(c2)OCO3)[C@@H](O)[C@@H]1O	195429064	UIYDBYNUALKLFL-ASJGUPIESA-N	311.290	-1.366	30	1	DAEF	
CC(=O)N[C@@H](CSC(=NO)[C@@H](O)P(=O)(O)O)C(=O)O	2356821365	FZWZNRYXWVCQFM-FFWSUHOLSA-N	316.228	-1.407	30	1	DAEF	
Cc1ccc(O)c(/C=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	253637578	ARINWJXCVWUESQ-YBTYNUMHSA-N	313.306	-1.149	30	1	DAEF	
C#C[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	27205966	KQEOZFGVLWZRIV-BVTDWCPHSA-N	318.289	-2.013	30	1	DAEF	
C/N=C1\C[C@](O)(CO)CC(N[C@H](C(=O)O)[C@@H](C)O)=C1OC	166231884	BKSSMZDJVQTETM-ZFTORYMZSA-N	302.327	-1.144	30	1	DAEF	
CC(=O)N[C@H](CSNN=C1N=CN=C1C(N)=O)C(=O)O	2356598434	PRJLAFYIJBKNFG-RXMQYKEDSA-N	300.300	-1.905	30	1	DAEF	
C[C@H](O)[C@H](O)[C@@H](O)[C@H](C=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	238751955	QECIMGTVYLWJFS-XTJNWZIRSA-N	310.299	-3.499	30	1	DAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1	2356609692	KCVXNPDAHDGXFD-IIEFLBBWSA-N	311.290	-1.227	30	1	DAEF	
C[C@H](O)[C@H](O)[C@H](O)[C@H](C=O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	2356413177	QECIMGTVYLWJFS-VKHJVCDSSA-N	310.299	-3.499	30	1	DAEF	
O=C(C=Cc1ccc(O)cc1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356419044	FMMQFGNJOTXLGF-KHMAMNHCSA-N	310.302	-1.183	30	1	DAEF	
C=CCOC(=O)c1ccc(CN[C@@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)cc1	100574510	GPNZDYSLUYBOBQ-SBAKFKMJSA-N	323.345	-1.055	30	1	DAEF	
C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(NO)NC2=O	100767390	NETLWMCBZNTAGH-CWPPHPDTSA-N	317.298	-3.316	30	1	DAEF	
CN(C(=O)C[C@H](N)CCCN)[C@H]1CN=C(/N=C(/N)O)NC1=O	26495390	AWNVLRREHLBZBR-SFYZADRCSA-N	313.362	-2.372	30	1	DAEF	
NC(N)=NCCC[C@H](N)C(=O)NC(CCC(=O)O)=C(O)O	69486312	GNBVOLPLUHNVKE-LURJTMIESA-N	303.319	-1.367	30	1	DAEF	endogenous,in-vitro
CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)O)[C@@H]1C[C@H](N=C(N)N)[C@H]2CN12	22863067	DGIHWRUPUISVIZ-CYXQFXBOSA-N	312.374	-2.362	30	1	DAEF	in-vitro
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)[C@@H](O)[C@H]4O[C@@]34[C@](C)(O)[C@H](O)C[C@H]12	95911357	DOBFRVWXGOGETH-YUGBENIDSA-N	312.318	-1.521	30	1	DAEF	biogenic,in-vitro
O=C[C@H](O)[C@@H]1OC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356568306	JPLATTLXZFUKRQ-SDGSVMRYSA-N	324.282	-4.509	30	1	DAEF	
C[C@]1(CO)O[C@@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	39175357	WRJFIOAGJOKXAH-OTMMVIPVSA-N	306.278	-1.402	30	1	DAEF	
C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(N)NC2=O	101173253	OFARQSNXORSFSF-ZZKLTDFHSA-N	301.299	-3.336	30	1	DAEF	
CC#CC#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34032682	LYJPHLDIYOZDLR-RCZWDNKTSA-N	324.329	-2.416	30	1	DAEF	biogenic,in-vitro
COC1=C(N[C@H](C)CO)C[C@@](O)(CO)C/C1=N\CC(=O)O	138737035	HWSJJSITUUMTSO-JLBQSAEXSA-N	302.327	-1.142	30	1	DAEF	
N[C@@H](CC[C@H](O)CN=C[C@@H](O)CC[C@@H](N)C(=O)O)C(=O)O	2356684500	QWGIOMIEVFVREE-QEYWKRMJSA-N	305.331	-1.837	30	1	DAEF	
NC(N)=NCCCC(NC(=O)[C@H](N)Cc1cnc[nH]1)=C(O)O	69487059	QYXLDWYTONWNQD-MRVPVSSYSA-N	311.346	-1.266	30	1	DAEF	endogenous,in-vitro
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](O)[C@H]12)O3	2356516229	PQSPZDBRESVYSL-ZOMUANAPSA-N	312.318	-1.004	30	1	DAEF	
CNCCN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl	73141415	AFDRFWHVOFZFHD-UHFFFAOYSA-N	300.754	-1.219	30	1	DAEF	
O=C[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	145254486	JPLATTLXZFUKRQ-UVMZSPEXSA-N	324.282	-4.509	30	1	DAEF	
COC1=C(N[C@@H](C)CO)C[C@](O)(CO)CC1=NCC(=O)O	2356475543	HWSJJSITUUMTSO-SDBXPKJASA-N	302.327	-1.142	30	1	DAEF	
Cc1ccc(O)c(/C=N/O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	28524118	ARINWJXCVWUESQ-WBAOBFPKSA-N	313.306	-1.149	30	1	DAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2356635243	XOPPYWGGTZVUFP-ZPNRDTMTSA-N	312.271	-4.916	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@](O)(CO)CC1=NCC(=O)O	2356714905	NCZZDMCBYGVEGP-GFCCVEGCSA-N	302.283	-1.439	30	1	DAEF	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2CCCC2)[C@H](O)[C@H]1O	2356862902	UOJBCYQCCJJSBH-NEBZKDRISA-N	324.377	-1.079	30	1	DAEF	
O=C/C=N/c1c(NC[C@H](O)[C@@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O	98208197	PUEQUELBQOQOOV-XOKZOSFOSA-N	316.270	-3.549	30	1	DAEF	in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=N/O)[C@H]2S(=O)(=O)C1	40954399	DPERTPKVAQGPKX-NJQKBMNKSA-N	318.263	-1.685	30	1	DAEF	
CC(C)[C@]1(O)[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@@H]3O[C@]3(CO)[C@]1(C)[C@@H]2O	2356608278	JXOTUWXBCSPKTD-RDUYGZQRSA-N	314.334	-1.439	30	1	DAEF	
C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(NC)NC2=O	13555308	ITUWNXUELNYQDE-WTFGDDLMSA-N	315.326	-3.075	30	1	DAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356635240	XOPPYWGGTZVUFP-BCNOEACBSA-N	312.271	-4.916	30	1	DAEF	
C[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)N)nn1	13478038	GAPXCKFDPIHPLY-JTQLQIEISA-N	308.390	-1.523	30	3	DAEF	
CNC1=C(OC)C(=N[C@H](C(=O)O)[C@@H](C)O)C[C@](O)(CO)C1	2356808540	YXMOBQNNYRXQDK-IDALBHDPSA-N	302.327	-1.144	30	1	DAEF	
C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC[P+](=O)O)C(=O)O	2356327810	JBCIJZQAABCWHA-VQVTYTSYSA-P	308.251	-1.468	30	1	DAEF	
CN(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356873582	ZGBILYYGHHJHOB-PZRMXXKTSA-N	321.329	-2.899	30	1	DAEF	
O=S(=O)(O)OC[C@@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	66080287	WBUXSJSEIMPRAS-VECNBPGUSA-O	305.350	-3.119	30	1	DAEF	
O=S(=O)(O)OC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71787434	WBUXSJSEIMPRAS-KETUFZKJSA-O	305.350	-3.119	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=N[C@@H](C)CO	2356390948	NKJVQFFOGWSVTJ-SDBXPKJASA-N	302.327	-1.142	30	1	DAEF	
C[C@]1(O)[C@@H](n2cc(C#N)c3c(N)ncnc32)O[C@H](CO)[C@H]1O	28346224	DUDRTIFDZYRYGJ-HRHBAESBSA-N	305.294	-1.113	30	1	DAEF	
C#CCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49021029	SBJUKNZKOSENCA-WOUKDFQISA-N	320.309	-1.935	30	1	DAEF	
C[C@H](O)[C@H]1O[C@@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49089066	JZIZGUSCGZWDRV-OFUYCCORSA-N	306.278	-1.404	30	1	DAEF	
N[C@@H](CC[C@H](O)C/N=C/[C@@H](O)CC[C@@H](N)C(=O)O)C(=O)O	14719139	QWGIOMIEVFVREE-IVDYWLFMSA-N	305.331	-1.837	30	1	DAEF	endogenous,in-man
CC=CC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356417169	SQEYEKCHRFLZRA-DGADGQDISA-N	308.330	-1.058	30	1	DAEF	
CN(C(=O)C[C@@H](N)CCCN)[C@@H]1CN=C(/N=C(/N)O)NC1=O	26490338	AWNVLRREHLBZBR-JGVFFNPUSA-N	313.362	-2.372	30	1	DAEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@H](O)[C@@H]12)O3	2356516227	PQSPZDBRESVYSL-NMAMFNKQSA-N	312.318	-1.004	30	1	DAEF	
C[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(=O)C(O)=C1	238753858	PQNPVXHAFCSFFV-HTXLXMOSSA-N	302.279	-1.858	30	1	DAEF	
CNC1=C(OC)C(=N[C@H](C(=O)O)[C@@H](C)O)C[C@@](O)(CO)C1	2356808542	YXMOBQNNYRXQDK-LIEFSGRHSA-N	302.327	-1.144	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2cc(O)ccc2O)[C@@H](O)[C@@H](O)[C@@H]1O	28525261	CJGKAFXTBILTPO-PJFSLGNBSA-N	315.278	-1.752	30	1	DAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)c1ccc(O)cc1	2356392585	HELXVRZEFXGLOR-WHOHXGKFSA-N	300.263	-1.809	30	1	DAEF	
N#C[C@]1(CO)O[C@@H](c2cc(F)c3c(N)ncnn23)[C@H](O)[C@@H]1O	473130661	LHONSWJRWLFOLI-QFOLPQNPSA-N	309.257	-1.502	30	1	DAEF	
O=[N+]([O-])c1ccc(/C=N/O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1	28524182	JCMWJSQFUNVTGA-NWSWCROHSA-N	318.238	-1.662	30	1	DAEF	
O=C(C=Cc1ccc(O)cc1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356419046	FMMQFGNJOTXLGF-SEBNEYGDSA-N	310.302	-1.183	30	1	DAEF	
Cc1ccc(NN/N=C2\N=c3c(=O)n(C)c(=O)n(C)c3=N2)cc1	136848952	RQOCOZMIIZMXPQ-QGOAFFKASA-N	313.321	-1.467	30	3	DAEF	
C[C@@]1(O)OCC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1=O	2356448185	RTVMLLQXBWGCLC-BYHQFCFISA-N	306.267	-3.005	30	1	DAEF	
N#C[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1	14455427	NVLTYOJHPBMILU-KYTCRMMBSA-N	311.290	-1.227	30	1	DAEF	endogenous,in-man
Cc1ccc(O)c(/C=N/O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1	28524120	ARINWJXCVWUESQ-JUUSDRQCSA-N	313.306	-1.149	30	1	DAEF	
CC(C)CO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	653887510	LYCPXSZZYNJFNG-RVOMBPKYSA-N	311.420	-1.905	30	1	DAEF	
O=C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	2356471612	ZTTRCZJSZGZSTB-SVZZWDBASA-N	312.271	-4.916	30	1	DAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NO	26508586	HOSVSZCTTOIPBT-XPUUQOCRSA-N	302.335	-2.445	30	1	DAEF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)cc1Br	6524082	SKRTYOMHKSSCJF-UAKXSSHOSA-N	305.084	-1.044	30	1	DAEF	
CN=C1C[C@](O)(CO)CC(N[C@H](C(=O)O)[C@H](C)O)=C1OC	2356509795	BKSSMZDJVQTETM-LCWDIZFYSA-N	302.327	-1.144	30	1	DAEF	
CO[C@@H]1[C@H](O)[C@H](O[C@H]([C@@H](C)O)[C@@H](CC=O)OC)O[C@H](C)[C@@H]1O	2356651006	ZCJHHFURBPUVPW-WUTNBFKRSA-N	322.354	-1.162	30	1	DAEF	
C=CC[S@](=O)C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2356530192	HNJGGWRGXDWZBY-UAXAAPNGSA-N	306.340	-1.317	30	1	DAEF	
CC(C)C[C@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O	13524352	FGSNBBSHVNLDMX-SFYZADRCSA-N	302.331	-1.740	30	1	DAEF	
O=C[C@H](O)[C@@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356560414	SCNMSNRHKWGYGM-ZLIGBVOQSA-N	312.271	-4.916	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@@H](O)[C@@H]1O	100772389	HASDUOHKNMHNJA-UQPOXXTRSA-N	303.267	-3.643	30	1	DAEF	endogenous,in-man
OC[C@H]1O[C@@H](n2cc(COC[C@H]3CO3)nn2)[C@H](O)[C@@H](O)[C@H]1O	49068825	CFELELUHZIFTSP-KTWSDMTRSA-N	317.298	-2.834	30	1	DAEF	
CC(C)=C1OC(C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	141549453	UKFSNKVNIGYAGY-FLMQEPBUSA-N	316.306	-1.072	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H](O)[C@H]1O	263636588	GVFAYMLCFVOLFT-NJIFDFHESA-N	305.283	-3.419	30	1	DAEF	
NCCCN(CC#CCN(CCCN)CCCN)CCCN	29409093	LBGGZSYVLQXYAF-UHFFFAOYSA-N	312.506	-1.011	30	1	DAEF	
O=C/C=N/c1c(O)nc(O)nc1NC[C@H](O)[C@@H](O)[C@@H](O)CO	263620909	PUEQUELBQOQOOV-LMVQYZRTSA-N	316.270	-2.724	30	1	DAEF	in-vitro
COc1ccc(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	98209002	UYJNIDIDTZJFNU-OWYFMNJBSA-N	324.329	-1.137	30	1	DAEF	in-vitro
OC[C@H]1O[C@@H](O/N=C/c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	28525308	HXNFYJAIKLXWRU-CXFFXRLESA-N	315.278	-1.752	30	1	DAEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)[C@@H](O)[C@H]4O[C@@]34[C@](C)(O)C[C@@H](O)[C@@H]12	34629123	VBYYZOIDIMKVGL-BEVMJCCKSA-N	312.318	-1.521	30	1	DAEF	
Nc1nc(C#CCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	26380345	RAKQWSWNXGBPTL-NLXIFRQRSA-N	321.293	-2.636	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@H]2O[C@H]21	2356378248	CDFHUZRDGPRGDK-SGDZQHEZSA-N	303.267	-3.403	30	1	DAEF	
O=[N+]([O-])c1ccc(/C=N/O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)o1	28524179	JCMWJSQFUNVTGA-HUJGELFASA-N	318.238	-1.662	30	1	DAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@H]1O	1857769735	SOZJKLZVHUFJMU-SEBFSPHVSA-N	308.269	-1.233	30	1	DAEF	
C=C[C@@]1(C)COC(=O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356530772	KOAAVBURPTWPFU-FRXCKYIMSA-N	304.295	-2.079	30	1	DAEF	
C=CCn1c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)c2nc(N)[nH]c(=O)c21	27107313	QLIDIHOXNXJUIU-BIIVOSGPSA-N	323.309	-1.705	30	1	DAEF	
CC(C)[C@]1(O)[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@@H]3O[C@]3(CO)[C@@]1(C)[C@H]2O	2356608280	JXOTUWXBCSPKTD-XLMHKYQISA-N	314.334	-1.439	30	1	DAEF	
C=C(CO)C(=O)O[C@H]1[C@@H](O)[C@H](O)C(C=CC(C)(C)O)=C[C@H]1O	2356843105	NBZUDMBUVXXWMW-FVCCEPFGSA-N	314.334	-1.204	30	1	DAEF	
O=C[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	2356471606	ZTTRCZJSZGZSTB-CDJRILGDSA-N	312.271	-4.916	30	1	DAEF	
O=C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO	141487057	AXHPKHDTOXXPGU-IGXVCFLBSA-N	312.271	-4.916	30	1	DAEF	
CN[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N[C@@H]1CCCNC1	28645948	GKXXRRBFZPZEMJ-ZJUUUORDSA-N	315.378	-1.681	30	1	DAEF	
CS(=O)(=O)OC[C@@H]1O[C@H]1[C@@H]1O[C@H]1COS(C)(=O)=O	3652354	MFJOKRDJJGVHTE-RULNZFCNSA-N	302.326	-1.526	30	1	DAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1O	38958528	YJNWCKUDAMXWKN-OEBFKYMWSA-N	307.266	-2.683	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)[C@H]1O	2356668181	HASDUOHKNMHNJA-VUXKRZPDSA-N	303.267	-3.643	30	1	DAEF	
N#C[C@H]1C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C[C@H](O)[C@@H]1O	2356781740	BTWZMPXQZXWWGU-AGYQLCDESA-N	303.267	-3.438	30	1	DAEF	
O=S(=O)(O)OC[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	58534073	WBUXSJSEIMPRAS-BXSFSFOISA-O	305.350	-3.119	30	1	DAEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)N[C@@H]1CCCNC1	28645933	FBMZWGOJULAORJ-BDAKNGLRSA-N	301.351	-1.942	30	1	DAEF	
[N-]=[N+]=Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	49114085	NLNBAECVVCECKY-FJFJXFQQSA-N	309.242	-1.327	30	1	DAEF	
NCCN(CC(N)=O)C(=O)[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-]	13809539	IPWFMTIKXICYNV-ZETCQYMHSA-N	318.338	-3.538	30	1	DAEF	
O=S(=O)(OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	17063779	FIWMXPVBLOPKFA-MTVMDMGHSA-N	320.319	-1.808	30	1	DAEF	
[N-]=[N+]=Nc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48999619	YSFMXIULKVUVMD-RUVBSYQFSA-N	324.257	-1.745	30	1	DAEF	
C[S+](C)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	17175926	DVNIRPKXKMIDQU-WJOUQXRDSA-N	312.375	-1.094	30	1	DAEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)NC1CCNCC1	28645939	OHSLALLRTGBYED-VIFPVBQESA-N	301.351	-1.942	30	1	DAEF	
C=C1CCO[C@@]2([C@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O	967754	WOUDXEYYJPOSNE-GMEFYDFLSA-N	302.283	-3.302	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccc(O)cc2O)[C@@H](O)[C@@H](O)[C@@H]1O	28524071	UGWYTOSPUWXJOD-PJFSLGNBSA-N	315.278	-1.752	30	1	DAEF	
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CS	48999167	ASGPWJPXRHNNTL-WHFBIAKZSA-N	321.311	-2.680	30	1	DAEF	
N#C[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@@H](O)[C@@H]1O	100772387	HASDUOHKNMHNJA-JSIPWQTBSA-N	303.267	-3.643	30	1	DAEF	endogenous,in-man
CN=C1C[C@](O)(CO)CC(N[C@H](C(=O)O)[C@@H](C)O)=C1OC	2356509796	BKSSMZDJVQTETM-LIEFSGRHSA-N	302.327	-1.144	30	1	DAEF	
CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O	5138288	FGSNBBSHVNLDMX-YUMQZZPRSA-N	302.331	-1.740	30	1	DAEF	
C[C@@H](O)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O	49113431	DHLLYHCNJPQIIL-FOHZUACHSA-N	307.328	-2.773	30	1	DAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC(CCC(=O)O)=C(O)O	69486310	GNBVOLPLUHNVKE-ZCFIWIBFSA-N	303.319	-1.367	30	1	DAEF	endogenous,in-vitro
CB1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	195174323	LNCLASHOXSSWCS-ODXREFDESA-N	323.132	-1.014	30	1	DAEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@H](O)[C@H]12)O3	2356516226	PQSPZDBRESVYSL-ABBQYLIMSA-N	312.318	-1.004	30	1	DAEF	
O=C[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356456407	BYZQBCIYLALLPA-ASOKWRQRSA-N	312.271	-4.916	30	1	DAEF	
C=CC[S@](=O)C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	2356530191	HNJGGWRGXDWZBY-RDLWGGRYSA-N	306.340	-1.317	30	1	DAEF	
C[C@@H](O)[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O	48998699	BQGPMIDXOBAVKO-WEDXCCLWSA-N	320.415	-2.119	30	1	DAEF	
CNc1c(C#N)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	653874524	HHEUYEHDABDOIZ-HTVVRFAVSA-N	320.309	-1.462	30	1	DAEF	
O=C[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356456408	BYZQBCIYLALLPA-HLHYXGMBSA-N	312.271	-4.916	30	1	DAEF	
CC(C)(C)C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27733388	FHKMOCWIZOMDLM-HNCHTBHHSA-N	324.333	-1.454	30	1	DAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(N)c12	103249514	INJSECBLVBRPDU-IDTAVKCVSA-N	304.306	-1.085	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2F)[C@H](O)[C@@H](O)[C@H]1O	40547930	BGZSASSPYSSSIQ-WVXDKVEDSA-N	301.270	-1.024	30	1	DAEF	
OC[C@@H]1O[C@@H](O)[C@H](/N=C\c2ccc3c(c2)OCO3)[C@@H](O)[C@@H]1O	18145263	UIYDBYNUALKLFL-FGRYNJTRSA-N	311.290	-1.366	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccc(F)c2)[C@@H](O)[C@@H](O)[C@@H]1O	28523371	HSLAPTFRRXIYKT-GAXJXZJTSA-N	301.270	-1.024	30	1	DAEF	
CN[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N[C@@H]1CCNC1	28645945	TWVNOOFKNQPMSV-BDAKNGLRSA-N	301.351	-2.071	30	1	DAEF	
N#CCc1ccc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356456089	RAEJAHPXSZJAKE-BJJPWKGXSA-N	311.290	-1.363	30	1	DAEF	
N/C(CNC=O)=N/[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	3869341	PMCOGCVKOAOZQM-YDLFOAGRSA-N	313.203	-3.354	30	1	DAEF	in-man
COC1=C(N[C@H](C)CO)C[C@@](O)(CO)CC1=NCC(=O)O	2356475540	HWSJJSITUUMTSO-AMIZOPFISA-N	302.327	-1.142	30	1	DAEF	
COC1=C(N[C@@H](C)CO)C[C@@](O)(CO)CC1=NCC(=O)O	2356475541	HWSJJSITUUMTSO-ISVAXAHUSA-N	302.327	-1.142	30	1	DAEF	
N#C[C@@]1(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@@H](O)[C@@H]1O	100772386	HASDUOHKNMHNJA-NLGPUVMESA-N	303.267	-3.643	30	1	DAEF	endogenous,in-man
O=C[C@@H](O)[C@@H]1OC[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	168430907	JPLATTLXZFUKRQ-AWXGPMDLSA-N	324.282	-4.509	30	1	DAEF	
CN(C(=O)C[C@@H](N)CCCN)[C@H]1CN=C(/N=C(/N)O)NC1=O	26490344	AWNVLRREHLBZBR-YUMQZZPRSA-N	313.362	-2.372	30	1	DAEF	
CC[C@@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O	49115155	LFGCODRDSRUTHA-FYBVGQRMSA-N	314.342	-1.501	30	1	DAEF	
CN(C)/C=N/c1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	53199625	IEGIORIQNYVOIK-DKRMQYPASA-N	322.325	-1.341	30	1	DAEF	
NCCOCCOCC(=O)ONCCOCCOCC(=O)O	40548283	WOMWARMEEHHSGD-UHFFFAOYSA-N	324.330	-1.856	30	1	DAEF	
O=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)CO	2356474657	AXHPKHDTOXXPGU-DZSILCKYSA-N	312.271	-4.916	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@@H]2O[C@H]21	2356378250	CDFHUZRDGPRGDK-ZDQZRRRPSA-N	303.267	-3.403	30	1	DAEF	
C=C[C@]1(C)COC(=O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356530774	KOAAVBURPTWPFU-OAISQQHUSA-N	304.295	-2.079	30	1	DAEF	
O=C1C=C[C@](O)(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	38960708	KNXZAJMTQUGTCB-BUCHIQEDSA-N	318.322	-2.157	30	1	DAEF	
Cn1c(=O)c2c(n(C)c1=O)=N/C(=N/Nc1ccc(N)cc1N)N=2	13122669	YWEVHKHXGUMKRE-XDHOZWIPSA-N	314.309	-2.116	30	3	DAEF	
CN(C(=O)C[C@H](N)CCCO)[C@@H]1CN=C(/N=C(/N)O)NC1=O	26499025	ONVMPGZIIGWNHY-HTQZYQBOSA-N	314.346	-2.338	30	1	DAEF	
CC#CC#CC#C[C@@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356437227	LYJPHLDIYOZDLR-RDGWLKQMSA-N	324.329	-2.416	30	1	DAEF	
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	64549277	CDSNPCIXSRDFFK-DPFSIBIBSA-N	315.364	-4.863	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N/C[C@H](C)O	238787938	KQMSOYQGGOVLMM-AKAWAWCTSA-N	302.327	-1.142	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)[C@@H]1O	2356668179	HASDUOHKNMHNJA-MCARRRAFSA-N	303.267	-3.643	30	1	DAEF	
C/C(O)=N/[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO	5186275	SQVRNKJHWKZAKO-USOVHJGOSA-N	309.271	-3.032	30	1	DAEF	in-vitro,metabolite
NCC/C=N/C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	49021577	YKXHSPNVYSAZKR-MQMZLOQRSA-N	321.341	-1.553	30	1	DAEF	
N#Cc1ccc(C(=[N+]=[N-])[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	96914497	GPCHDADVNOSIKF-RGCYKPLRSA-N	305.290	-1.580	30	1	DAEF	
CC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)CS)[C@@H](C)O)C(N)=O	49013794	ZOKHCCZWRLAKLE-WEDXCCLWSA-N	319.383	-1.879	30	1	DAEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](O)[C@@H]12)O3	238753822	PQSPZDBRESVYSL-CGKZUSNRSA-N	312.318	-1.004	30	1	DAEF	
C[C@]1(O)OCC=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1=O	2356448187	RTVMLLQXBWGCLC-ZPKPVQQTSA-N	306.267	-3.005	30	1	DAEF	
NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](N)C(=O)O	59066180	FBCIXVYKFFJYFT-RITPCOANSA-N	306.344	-2.805	30	1	DAEF	in-vitro
O=C1C=CC(O)(CCO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1	257575056	VTVARPTUBCBNJX-IEECTRCBSA-N	316.306	-2.381	30	1	DAEF	
CN(C)/C=N/c1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	53199626	IEGIORIQNYVOIK-YYEBTZJHSA-N	322.325	-1.341	30	1	DAEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O	13524347	FGSNBBSHVNLDMX-HTQZYQBOSA-N	302.331	-1.740	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)[C@H]1O	256101440	HASDUOHKNMHNJA-NJIFDFHESA-N	303.267	-3.643	30	1	DAEF	endogenous,in-man
OC[C@@H]1O[C@@H](O/N=C/c2cccc(F)c2)[C@H](O)[C@@H](O)[C@@H]1O	28523373	HSLAPTFRRXIYKT-CEDORUFDSA-N	301.270	-1.024	30	1	DAEF	
OC[C@@H]1O[C@H](O)[C@H](/N=C/c2ccc3c(c2)OCO3)[C@@H](O)[C@H]1O	299884732	UIYDBYNUALKLFL-MAJPCYSSSA-N	311.290	-1.366	30	1	DAEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCCO	13651473	CDZMXRRRLDSKAU-JQWIXIFHSA-N	323.349	-1.036	30	1	DAEF	
C[C@]12OC[C@@]3(C[C@@H]1O)[C@H](O[C@@H]1[C@H](O)[C@@H](O)[C@@]3(C)[C@@]13CO3)[C@@H]2O	103029839	VBHXYHHQTHXWDT-KXQGYPSXSA-N	314.334	-1.835	30	1	DAEF	
C#C[C@]1(O)[C@@H](CO)O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@@H]1O	49785653	PWXXELKTLJSRGP-WNIABHAQSA-N	318.289	-2.011	30	1	DAEF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CS)[C@@H](C)O)C(N)=O	49553026	VPQBNUGDTUIMQS-WEDXCCLWSA-N	305.400	-1.202	30	1	DAEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@]1(O)[C@@H](O)[C@@H](O)[C@@](C)(O)[C@H]21	238736267	FTHQHWNKKLTVLA-XSIQZWMISA-N	314.334	-1.537	30	1	DAEF	
N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCC(=O)NCCN	1857746337	CRFYVUNXWGPOHC-GUBZILKMSA-N	308.346	-1.028	30	1	DAEF	
C/N=C1\C[C@](O)(CO)CC(N[C@H](C(=O)O)[C@H](C)O)=C1OC	166231779	BKSSMZDJVQTETM-YSQVGDKBSA-N	302.327	-1.144	30	1	DAEF	
Cc1ccc(O)c(/C=N/O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	253637575	ARINWJXCVWUESQ-SBFBPPSASA-N	313.306	-1.149	30	1	DAEF	
COC1=C(NCCC[C@@H](N)C(=O)O)C[C@](O)(CO)CC1=O	2356805950	AERJYLRVJRRKIZ-AMIZOPFISA-N	302.327	-1.288	30	1	DAEF	
CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO	13580529	KQWSEXYWBMLBQI-RNFRBKRXSA-N	315.171	-1.536	30	1	DAEF	
Nc1ccc(S(=O)(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)cc1	27768841	VXJVUTXMTUBXNN-ZNSHCXBVSA-N	305.308	-1.587	30	1	DAEF	
COC1=C(N[C@H](CO)[C@H](O)CC(=O)O)C[C@@](O)(CO)CC1=O	2356680829	WAMMVUHUQUSYRL-KKFJDGPESA-N	319.310	-2.283	30	1	DAEF	
NCCCC[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O	73220322	CJQUXPWIIRPHAV-YUMQZZPRSA-N	315.330	-2.808	30	1	DAEF	
NCCCC[C@@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100387387	IMKJMIRPHONXOX-MRVPVSSYSA-N	302.379	-1.102	30	1	DAEF	endogenous,in-vitro
N#Cc1ccc(/C(=N\O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	62178887	SXVWBKZEKOXMOD-YGEZULPYSA-N	323.305	-1.916	30	1	DAEF	
O=C[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	238745548	ZTTRCZJSZGZSTB-OCMGEATMSA-N	312.271	-4.916	30	1	DAEF	
N#C[C@@]1(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H](O)[C@@H]2O[C@@H]21	238780289	CDFHUZRDGPRGDK-KZSFVOJOSA-N	303.267	-3.403	30	1	DAEF	
N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	6184856	XFOOPZIJVVDYHI-BQBZGAKWSA-N	321.355	-1.816	30	1	DAEF	in-vitro
NCCCC[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100387390	IMKJMIRPHONXOX-QMMMGPOBSA-N	302.379	-1.102	30	1	DAEF	endogenous,in-vitro
O=C(C=Cc1ccc(O)cc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356419045	FMMQFGNJOTXLGF-QTVXIADOSA-N	310.302	-1.183	30	1	DAEF	
CC(C)[C@]1(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1CO	2356677680	UUOXNCMORFTINO-QPQKLBPSSA-N	322.354	-2.021	30	1	DAEF	
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCCO	32062323	ZMKBZMLYCRACQW-UORFTKCHSA-N	311.294	-2.673	30	1	DAEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O	5138312	FGSNBBSHVNLDMX-JGVFFNPUSA-N	302.331	-1.740	30	1	DAEF	
O=[N+]([O-])c1ccc(/C=N/O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)o1	40540584	JCMWJSQFUNVTGA-YNIDVQNHSA-N	318.238	-1.662	30	1	DAEF	
C#CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49019686	YDTVWSYKLQAQHX-ZZIUEJKTSA-N	318.293	-2.223	30	1	DAEF	
N=C(N)NCCC[C@H](NC(=O)CNC(=O)CS)C(N)=O	49014005	CAMOXUSUVFIRHZ-LURJTMIESA-N	304.376	-2.734	30	1	DAEF	
NC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H](N)C(=O)O	59066175	FBCIXVYKFFJYFT-NTSWFWBYSA-N	306.344	-2.805	30	1	DAEF	in-vitro
C=CC[S@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	113318661	HNJGGWRGXDWZBY-DDIDRBJESA-N	306.340	-1.317	30	1	DAEF	
CCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	26507135	NWEKQQYEGVHHCI-MYMXGEOPSA-N	319.321	-1.219	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	28522536	QNWIVEAPZXLPSJ-NNPMUMGISA-N	301.270	-1.024	30	1	DAEF	
O=C1N/C(=N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO)N/C1=C\c1ccco1	195505902	NSUPLEXBOCFUFS-QVYYODOFSA-N	324.293	-2.243	30	1	DAEF	
N[C@H](C=O)[C@@H]1O[C@H](n2cc(C(=O)O)c(O)nc2=O)[C@@H](O)[C@H]1O	2356707013	YEBIHIICWDDQOL-RQYWWVFRSA-N	315.238	-3.208	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H](O)[C@H]1O	2356593307	GVFAYMLCFVOLFT-VUXKRZPDSA-N	305.283	-3.419	30	1	DAEF	
N#Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	48999971	JSDVTCQNKBYHEH-CRKDRTNXSA-N	308.254	-2.815	30	1	DAEF	
[N-]=[N+]=Nc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	169315825	LTGGCZPNJHQWNN-UZJDFGQCSA-N	309.246	-1.643	30	1	DAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H]1O	653729275	XGFZSBAIRNLDMT-OEBFKYMWSA-N	306.282	-2.394	30	1	DAEF	
CCN(O)C(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49016246	GRIAIYRMFINYJX-MEUQOTJWSA-N	324.297	-1.735	30	1	DAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@](O)(C#C)[C@H]2O)c2ncnc(N)c12	1857651454	LXGXXQZJRIIGQV-VNLRXTSXSA-N	314.301	-1.390	30	1	DAEF	
OC[C@H](O)[C@@H](O)[C@H](O)/C=N\Nc1nc(O)c2ccccc2n1	254201652	UTIVVZUTKDIEAQ-WFHSNRPHSA-N	308.294	-1.192	30	1	DAEF	
CC1=C[C@@H]2O[C@H]3C(O)(O)C[C@](C)([C@]2(CO)[C@H](O)C1=O)[C@]31CO1	2356664704	GIFDKJGZBJMBIW-HFJVBTCGSA-N	312.318	-1.518	30	1	DAEF	
N#Cc1c(N)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	17004423	GPEPWIICLLUDAS-HBXVMFDYSA-N	306.282	-1.921	30	1	DAEF	
COC1=C(N[C@H](CO)CCC(=O)O)C[C@@](O)(CO)CC1=O	136154525	AOLLRBVQJZTTPF-SDBXPKJASA-N	303.311	-1.254	30	1	DAEF	
N#C[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1	6528009	NVLTYOJHPBMILU-KLVXDSBYSA-N	311.290	-1.227	30	1	DAEF	in-man
NC(=O)CCC(NC(=O)[C@H](N)CCCN=C(N)N)=C(O)O	100385905	BDYOHVHFBYTVSQ-ZCFIWIBFSA-N	302.335	-1.966	30	1	DAEF	endogenous,in-vitro
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71787441	CDSNPCIXSRDFFK-NFPDVKHNSA-N	315.364	-4.863	30	1	DAEF	
O=C/C=N/c1c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O	98208198	PUEQUELBQOQOOV-BSEQZGNBSA-N	316.270	-3.549	30	1	DAEF	in-vitro
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](O)[C@@H]12)O3	2356516228	PQSPZDBRESVYSL-QSYFAPPXSA-N	312.318	-1.004	30	1	DAEF	
C/C=N/Nc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49014913	AHVJQTSTUCTHEA-TUYQRBSXSA-N	323.313	-1.562	30	1	DAEF	
C/N=C1\N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12	61942261	FXSQFHKICICQGF-CJCJPYSVSA-N	308.338	-1.236	30	3	DAEF	
C[C@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CC(=O)C(O)=C1	2356583995	PQNPVXHAFCSFFV-XARVFOJUSA-N	302.279	-1.858	30	1	DAEF	
C#C[C@]1(O)[C@@H](n2ccc(=O)c3c(N)ncnc32)O[C@H](CO)[C@H]1O	49792681	ULLRJVDZELZNCE-UMGHXEBTSA-N	318.289	-2.011	30	1	DAEF	
O=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	2356474658	AXHPKHDTOXXPGU-QSEHUKCYSA-N	312.271	-4.916	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@H]1O	40752772	UGWYTOSPUWXJOD-WSJJSNSYSA-N	315.278	-1.752	30	1	DAEF	
O[C@H]1O[C@@H]2COCO[C@H]2[C@@H](O)[C@@H]1N(CCS)CCS	238768151	CDOIBNKARSYUPN-KJPMQGKISA-N	311.425	-1.032	30	1	DAEF	
N[C@@H](CC[C@@H](O)C/N=C/[C@@H](O)CC[C@@H](N)C(=O)O)C(=O)O	14719136	QWGIOMIEVFVREE-XSGCEGNTSA-N	305.331	-1.837	30	1	DAEF	endogenous,in-man
C#C[C@@]1(O)[C@@H](CO)O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@@H]1O	49016020	PWXXELKTLJSRGP-DURYJLSESA-N	318.289	-2.011	30	1	DAEF	
C=C1CCO[C@@]2([C@H](O)[C@@](C)(O)CO)CC(=O)[C@@]1(O)NC2=O	2356696340	UULQEUKOOOPNRR-GWNIPJSYSA-N	301.295	-2.417	30	1	DAEF	
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1	14455428	NVLTYOJHPBMILU-ZSOGLFGHSA-N	311.290	-1.227	30	1	DAEF	endogenous,in-man
COC1=C(NCC(=O)O)C[C@](O)(CO)CC1=NC[C@@H](C)O	2356440665	KQMSOYQGGOVLMM-OQPBUACISA-N	302.327	-1.142	30	1	DAEF	
[N-]=[N+]=Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	40393443	JNEQWIQQUJRIQC-UMMCILCDSA-N	303.206	-1.771	30	1	DAEF	
C[S+](C)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	5551900	DVNIRPKXKMIDQU-UKHPNBTGSA-N	312.375	-1.094	30	1	DAEF	
Cc1ccc(O)c(/C=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1	28524121	ARINWJXCVWUESQ-HTQFZECQSA-N	313.306	-1.149	30	1	DAEF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1C#N	28644299	VDRUZJMHFSOKMC-MCOSLZNDSA-N	306.282	-1.193	30	1	DAEF	
N=C(N)Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)no1	29481184	DLKKDDLLJBCZIB-UHFFFAOYSA-N	322.376	-1.441	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	28522538	QNWIVEAPZXLPSJ-CEDORUFDSA-N	301.270	-1.024	30	1	DAEF	
CNC1=C(OC)C(=N[C@H](C(=O)O)[C@H](C)O)C[C@@](O)(CO)C1	2356808541	YXMOBQNNYRXQDK-LCWDIZFYSA-N	302.327	-1.144	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H](O)[C@@H]1O	2356593305	GVFAYMLCFVOLFT-MCARRRAFSA-N	305.283	-3.419	30	1	DAEF	
C[C@]1(O)[C@@H](n2cc(C#N)c3c(=O)[nH]cnc32)O[C@H](CO)[C@H]1O	28355207	IOKLFRVZNIKSDT-HRHBAESBSA-N	306.278	-1.402	30	1	DAEF	
C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@@H]1O	39027038	PWXXELKTLJSRGP-BQAVTBIBSA-N	318.289	-2.011	30	1	DAEF	
C=C[C@]1(CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	39048035	NUMBZVMLRMTTKZ-RDBQEKCUSA-N	320.305	-1.459	30	1	DAEF	
C#CCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	95553067	WYZJLWUBEMXBJJ-QYVSTXNMSA-N	304.310	-1.750	30	1	DAEF	in-vitro
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1	2356609693	KCVXNPDAHDGXFD-IKKURHKOSA-N	311.290	-1.227	30	1	DAEF	
O=[N+]([O-])c1ccc(/C=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)o1	169351265	JCMWJSQFUNVTGA-CEWUPUPXSA-N	318.238	-1.662	30	1	DAEF	
O=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO	2356474659	AXHPKHDTOXXPGU-XGWBRSPTSA-N	312.271	-4.916	30	1	DAEF	
CC(C)CO[C@@H](CO)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	653887514	LYCPXSZZYNJFNG-JHIDUJAJSA-N	311.420	-1.905	30	1	DAEF	
C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(N)NC2=O	13555305	OFARQSNXORSFSF-BVALORAHSA-N	301.299	-3.336	30	1	DAEF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]([C@@H](C)O)[C@@H](CC=O)OC)[C@@H]1O	2356651003	ZCJHHFURBPUVPW-ANHOAHFRSA-N	322.354	-1.162	30	1	DAEF	
N/C(=N/CC(=O)O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	32067614	XIWIOBWUTPVMOK-KQYNXXCUSA-N	301.259	-3.321	30	1	DAEF	
O[C@@H]1[C@H]2OCOC[C@H]2O[C@@H](O)[C@@H]1N(CCS)CCS	2356607181	CDOIBNKARSYUPN-SAVGLBRCSA-N	311.425	-1.032	30	1	DAEF	
C=C1CCO[C@@]2([C@@H](O)[C@](C)(O)CO)CC(=O)[C@@]1(O)NC2=O	2356696342	UULQEUKOOOPNRR-WKSBVSIWSA-N	301.295	-2.417	30	1	DAEF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)NO)C(=O)NCCO	27888028	CDZMXRRRLDSKAU-CMPLNLGQSA-N	323.349	-1.036	30	1	DAEF	
COC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	29389766	AGRZRXLZCDHWHL-CIUDSAMLSA-N	321.399	-1.966	30	1	DAEF	
C=CCNc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49090061	QTKRCLXILDRRPB-PPSWKLDYSA-N	322.325	-1.382	30	1	DAEF	
CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	2356620390	QDSLHWJDSQGPEE-VGRMVHKJSA-N	301.188	-3.118	30	1	DAEF	
COC1=C(N[C@H](CO)[C@H](O)CC(=O)O)C[C@](O)(CO)CC1=O	2356680828	WAMMVUHUQUSYRL-JRKPZEMJSA-N	319.310	-2.283	30	1	DAEF	
C=C[C@@]1(C)COC(=O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238736526	KOAAVBURPTWPFU-ASXBDLSUSA-N	304.295	-2.079	30	1	DAEF	
NC(N)=NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N21	13781162	QVXJGSMIEKQKJY-CIUDSAMLSA-N	314.415	-1.843	30	1	DAEF	
N#C[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O	73140347	HXGZLWNJBVRWHE-FUSRNSPPSA-N	301.230	-2.573	30	1	DAEF	
C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	12405469	AHVJQTSTUCTHEA-KHIUCKARSA-N	323.313	-1.562	30	1	DAEF	
C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CC=O	2356657162	WTYMEKOAVKHRJF-HOHPQROHSA-N	310.299	-3.498	30	1	DAEF	
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CS)C(N)=O	49019467	CUKJZQGQDICRML-XVKPBYJWSA-N	319.383	-1.108	30	1	DAEF	
OC[C@H](O)[C@H](O)[C@H](O)/C=N\Nc1nc(O)c2ccccc2n1	254201649	UTIVVZUTKDIEAQ-OXHDUEKTSA-N	308.294	-1.192	30	1	DAEF	
N#C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356615963	NVLTYOJHPBMILU-AJSWTNHPSA-N	311.290	-1.227	30	1	DAEF	
NC(N)=NCCCC(NC(=O)[C@@H](N)Cc1cnc[nH]1)=C(O)O	69487060	QYXLDWYTONWNQD-QMMMGPOBSA-N	311.346	-1.266	30	1	DAEF	endogenous,in-vitro
N#CCc1c(N)nc(N)n(CCOCP(=O)(O)O)c1=O	27560937	LDPMDTHOEXNYDY-UHFFFAOYSA-N	303.215	-1.374	30	1	DAEF	
OC[C@H]1O[C@@H](n2cc(COC[C@@H]3CO3)nn2)[C@H](O)[C@@H](O)[C@H]1O	49068823	CFELELUHZIFTSP-PQTSNVLCSA-N	317.298	-2.834	30	1	DAEF	
O=C(CS)N1CCNCCN(C(=O)CS)CCNCC1	43015862	MQXJSRFLOBWSAM-UHFFFAOYSA-N	320.484	-1.304	30	1	DAEF	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)COC)[C@@H](O)[C@H]1O	8643500	ORQCCSTYBLYDBL-GAQJKIJGSA-N	300.311	-2.622	30	1	DAEF	biogenic
OC[C@@H]1O[C@H](O)[C@H](/N=C\c2ccc3c(c2)OCO3)[C@@H](O)[C@H]1O	299814264	UIYDBYNUALKLFL-TYZQYVDISA-N	311.290	-1.366	30	1	DAEF	
C[C@H]1CCCCN1N/N=C1/N=c2c(=O)n(C)c(=O)n(C)c2=N1	61714920	PFWBQJDNFUWLMV-QELZAPDASA-N	305.342	-2.013	30	3	DAEF	
C=CCSc1cn(O[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27647859	GWHBEYXZEWKFBM-MRTMQBJTSA-N	316.335	-1.289	30	1	DAEF	
O=C(NC1CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168568	ZYTMUDLKBAIEAQ-SFYZADRCSA-N	320.327	-1.923	30	1	DAEF	
N=C(NO)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1/C(N)=N/O	49109921	VHPFQENMMUXUCS-WIHNOECGSA-N	317.262	-3.712	30	1	DAEF	
O=C[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238781128	BYZQBCIYLALLPA-TVRKTKKSSA-N	312.271	-4.916	30	1	DAEF	
O=[N+]([O-])c1ccc(/C=N/O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1	28524181	JCMWJSQFUNVTGA-UXWQEFSRSA-N	318.238	-1.662	30	1	DAEF	
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	2356620389	QDSLHWJDSQGPEE-NGJRWZKOSA-N	301.188	-3.118	30	1	DAEF	
CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1C[C@H](O)CO	13443807	NQOMZEWHQOCJBS-AZQAYCESSA-N	316.314	-2.756	30	1	DAEF	
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC[C@H](O)C=C1	238767604	IBDULJHDLZHBPN-IORQEQIJSA-N	313.306	-2.058	30	1	DAEF	
CN(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238741368	ZGBILYYGHHJHOB-ZFYZTMLRSA-N	321.329	-2.899	30	1	DAEF	
CC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356417170	SQEYEKCHRFLZRA-LEOABGAYSA-N	308.330	-1.058	30	1	DAEF	
Cc1ccc(O)c(/C=N/O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	28524119	ARINWJXCVWUESQ-VBMZAXNRSA-N	313.306	-1.149	30	1	DAEF	
O=C[C@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238735789	SCNMSNRHKWGYGM-TVRKTKKSSA-N	312.271	-4.916	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@](O)(CO)CC1=N[C@H](C)CO	2356390942	NKJVQFFOGWSVTJ-AMIZOPFISA-N	302.327	-1.142	30	1	DAEF	
COC1=C(N[C@H](CO)[C@@H](O)CC(=O)O)C[C@@](O)(CO)CC1=O	2356680831	WAMMVUHUQUSYRL-ZDMBXUJBSA-N	319.310	-2.283	30	1	DAEF	
C[C@]1(O)[C@H](c2cc(C#N)c3c(N)ncnn23)O[C@H](CO)[C@H]1O	114308653	QXFGOCXBUMWQRL-GMTLJSCSSA-N	305.294	-1.273	30	1	DAEF	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2CCCC2)[C@@H](O)[C@@H]1O	2356862898	UOJBCYQCCJJSBH-CTHBEMJXSA-N	324.377	-1.079	30	1	DAEF	
NCC/C=N/C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	49021580	YKXHSPNVYSAZKR-OUISFHCKSA-N	321.341	-1.553	30	1	DAEF	
CC(=O)CC[C@H](NC(=O)[C@H](CS)NC(=O)CS)C(N)=O	49032888	CFQYRZGOODIPGG-YUMQZZPRSA-N	321.424	-1.330	30	1	DAEF	
CN(C(=O)C[C@@H](N)CCCO)[C@H]1CN=C(/N=C(/N)O)NC1=O	26499021	ONVMPGZIIGWNHY-YUMQZZPRSA-N	314.346	-2.338	30	1	DAEF	
C/C=C\C#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	199488978	SQEYEKCHRFLZRA-FHVHZSBKSA-N	308.330	-1.058	30	1	DAEF	
CO[C@@H]1[C@H](O)[C@H](O[C@H]([C@H](C)O)[C@@H](CC=O)OC)O[C@H](C)[C@@H]1O	2356651005	ZCJHHFURBPUVPW-PBIAKFPISA-N	322.354	-1.162	30	1	DAEF	
CC(=O)N[C@@H](CSC(=NO)[C@H](O)P(=O)(O)O)C(=O)O	2356821366	FZWZNRYXWVCQFM-MHTLYPKNSA-N	316.228	-1.407	30	1	DAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C=C(N)C3=O)N1C[C@@H]1N[C@@H]12	101264912	MXYLSZJRLNCSAZ-FUPVVNRDSA-N	320.305	-2.041	30	1	DAEF	
O=c1[nH]c(N/N=C\[C@H](O)[C@@H](O)[C@@H](O)CO)nc2ccccc12	195489790	UTIVVZUTKDIEAQ-VBDKJZDDSA-N	308.294	-1.604	30	1	DAEF	
CC=CC1=CC(=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356638091	QZILCMMQASUSFP-BWALOOPLSA-N	316.306	-2.382	30	1	DAEF	
Nc1nn2c(O)cc(CNN[C@H](N)S)nc2c1[N+](=O)[O-]	28356965	RZIJHBZKPPZVTE-QMMMGPOBSA-N	300.304	-1.308	30	1	DAEF	
C/C(O)=N/[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO	9211781	SQVRNKJHWKZAKO-KBEZRQHHSA-N	309.271	-3.032	30	1	DAEF	in-vitro,metabolite
NC(=O)[C@H](CO)NC(=O)[C@H](N)CCCN/C(N)=N/[N+](=O)[O-]	13799770	HXKMBGKWDPYDOD-RITPCOANSA-N	305.295	-3.848	30	1	DAEF	
N[C@@H](CC[C@@H](O)/C=N/C[C@H](O)CC[C@@H](N)C(=O)O)C(=O)O	85901465	QWGIOMIEVFVREE-YOCMCHFISA-N	305.331	-1.837	30	1	DAEF	in-man
CO[C@@H]1[C@@H](O)[C@H](O[C@H]([C@@H](C)O)[C@@H](CC=O)OC)O[C@H](C)[C@H]1O	238737605	ZCJHHFURBPUVPW-NCKBLKPWSA-N	322.354	-1.162	30	1	DAEF	
C=CCn1c(=O)n([C@H]2CO[C@@H](CO)C2)c2nc(N)[nH]c(=O)c21	27106615	WTCILDIANQXWHI-HTQZYQBOSA-N	307.310	-1.023	30	1	DAEF	
C[C@@H](O)[C@H]1O[C@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49014449	JZIZGUSCGZWDRV-JYLKYOQGSA-N	306.278	-1.404	30	1	DAEF	
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC[C@H](O)C=C1	238733278	IBDULJHDLZHBPN-MCKGTNQJSA-N	313.306	-2.058	30	1	DAEF	
N#Cc1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	17004419	GPEPWIICLLUDAS-GVYNHYCVSA-N	306.282	-1.921	30	3	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@H]1O	40540515	QNWIVEAPZXLPSJ-LHGWMAECSA-N	301.270	-1.024	30	1	DAEF	
CN(C(=O)C[C@H](N)CCCN)[C@@H]1CN=C(/N=C(/N)O)NC1=O	26495386	AWNVLRREHLBZBR-HTQZYQBOSA-N	313.362	-2.372	30	1	DAEF	
C#Cc1cn([C@@H]2O[C@](C)(CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	473152928	XJVZUUQTGRCCTE-RDBQEKCUSA-N	304.306	-1.004	30	1	DAEF	
C#CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13834680	QTYNQLMBIGVCBQ-WOUKDFQISA-N	320.309	-1.935	30	1	DAEF	
CC(C)(C)C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	49785210	FHKMOCWIZOMDLM-UZWSLXQKSA-N	324.333	-1.454	30	1	DAEF	
C#CCNc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49792925	QTYNQLMBIGVCBQ-PPSWKLDYSA-N	320.309	-1.935	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H](O)[C@H]1O	2356593306	GVFAYMLCFVOLFT-RDVCYHDBSA-N	305.283	-3.419	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]2O[C@@H]2[C@@H]1O	2356340019	FNRGBSSYFROMOQ-MDVXMYFGSA-N	303.267	-3.403	30	1	DAEF	
COC1=C(N[C@H](CO)[C@@H](O)CC(=O)O)C[C@](O)(CO)CC1=O	2356680830	WAMMVUHUQUSYRL-VYUIOLGVSA-N	319.310	-2.283	30	1	DAEF	
O[C@@H]1O[C@@H]2COCO[C@@H]2[C@H](O)[C@@H]1N(CCS)CCS	2356607179	CDOIBNKARSYUPN-NZHYYXIDSA-N	311.425	-1.032	30	1	DAEF	
C=CCSc1cn(O[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27647856	GWHBEYXZEWKFBM-XKSSXDPKSA-N	316.335	-1.289	30	1	DAEF	
N[C@H](C=O)[C@@H]1O[C@H](n2cc(C(=O)O)c(O)nc2=O)[C@H](O)[C@H]1O	2356707010	YEBIHIICWDDQOL-LVAAGULDSA-N	315.238	-3.208	30	1	DAEF	
O=C(/C=C/c1cccnc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	52566099	LOBBSCDFMFQUGQ-VIIVZALSSA-N	309.318	-1.104	30	1	DAEF	
NC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H](N)C(=O)O	59066183	FBCIXVYKFFJYFT-PHDIDXHHSA-N	306.344	-2.805	30	1	DAEF	in-vitro
N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](O)[C@H]2O[C@H]21	169666143	CDFHUZRDGPRGDK-CICPBQKUSA-N	303.267	-3.403	30	1	DAEF	
OC[C@H]1O[C@@H](S/C(=N\O)c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O	96903636	KNQKHXDBJYBKEG-YWOIIGPSSA-N	316.335	-1.250	30	1	DAEF	
OC[C@@H]1O[C@H](O)[C@@H](/N=C/c2ccc3c(c2)OCO3)[C@@H](O)[C@@H]1O	103938695	UIYDBYNUALKLFL-JDGDPFKMSA-N	311.290	-1.366	30	1	DAEF	
CC=CC1=CC(=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356638092	QZILCMMQASUSFP-LARJBTTGSA-N	316.306	-2.382	30	1	DAEF	
CN(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356873581	ZGBILYYGHHJHOB-JAIWFUSLSA-N	321.329	-2.899	30	1	DAEF	
C[C@H](O)[C@H]1O[C@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49089067	JZIZGUSCGZWDRV-FDCDCZPASA-N	306.278	-1.404	30	1	DAEF	
O=C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	238772165	ZTTRCZJSZGZSTB-ZTZUACKMSA-N	312.271	-4.916	30	1	DAEF	
CN(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356873580	ZGBILYYGHHJHOB-BIVRFLNRSA-N	321.329	-2.899	30	1	DAEF	
CNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34151326	CFDILUOQELMYMS-JJNLEZRASA-N	306.282	-1.649	30	1	DAEF	
O=C/C=N/c1c(NC[C@@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O	98208196	PUEQUELBQOQOOV-SZGYHUORSA-N	316.270	-3.549	30	1	DAEF	in-vitro
COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N\C[C@H](C)O	238743193	KQMSOYQGGOVLMM-PTJAYKTNSA-N	302.327	-1.142	30	1	DAEF	
COCCCNC(=O)[C@@H]1C(=O)N(CCCOC)C(=O)/C1=N\N	103009073	DLTBMBWFSJTEEL-UIOUTNAGSA-N	314.342	-1.525	30	1	DAEF	
CN1CCN(c2nc(N)c(C(=O)N=C(N)N)nc2Cl)CC1	40395263	JGZOUTLCNKZOFV-UHFFFAOYSA-N	312.765	-1.122	30	1	DAEF	
OC[C@@H]1O[C@@H](O)[C@@H](/N=C\c2ccc3c(c2)OCO3)[C@@H](O)[C@@H]1O	195429051	UIYDBYNUALKLFL-ZRJSZEEXSA-N	311.290	-1.366	30	1	DAEF	
NCCCCNCCCNC(=O)[C@@H](N)CCCN=C(N)N	33996018	CXJFWYHJODPOFD-NSHDSACASA-N	301.439	-1.798	30	1	DAEF	investigational
O=C1N/C(=N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)N/C1=C\c1ccco1	195505905	NSUPLEXBOCFUFS-ZAGAEURNSA-N	324.293	-2.243	30	1	DAEF	
CC1=C[C@@H]2O[C@H]3C(O)(O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	2356664706	GIFDKJGZBJMBIW-ZTSQDYAPSA-N	312.318	-1.518	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O	28525262	CJGKAFXTBILTPO-CVEAOICBSA-N	315.278	-1.752	30	1	DAEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)N[C@H]1CCCNC1	28645936	FBMZWGOJULAORJ-IUCAKERBSA-N	301.351	-1.942	30	1	DAEF	
COC1=C(N[C@H](CO)CCC(N)=O)C[C@](O)(CO)CC1=O	154817531	BVWBDCIYHWDCRQ-ISVAXAHUSA-N	302.327	-1.853	30	1	DAEF	
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCCO	49015882	ZMKBZMLYCRACQW-VUXODMRMSA-N	311.294	-2.673	30	1	DAEF	
CC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(O)[C@H]2CC(=O)ON	101194023	RINWEJAOJDNEAN-GWSUPRCMSA-N	320.305	-2.594	30	1	DAEF	
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21	66259781	KDASUOPBZASFSM-NHULRPGXSA-N	308.269	-1.233	30	1	DAEF	
O=C[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	146666224	ZTTRCZJSZGZSTB-WFSGIGAVSA-N	312.271	-4.916	30	1	DAEF	
O=C(C#Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299828404	JIRXDNRTDIXIHA-TVKJYDDYSA-N	307.302	-2.046	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=N[C@H](C)CO	2356390946	NKJVQFFOGWSVTJ-OQPBUACISA-N	302.327	-1.142	30	1	DAEF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CC#CC1CC1	84713844	USXAWJPCZNCCLA-BFHYXJOUSA-N	316.313	-1.058	30	1	DAEF	
CNCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	27317520	YXAVKPRRMACMGR-YUMQZZPRSA-N	316.362	-2.667	30	1	DAEF	
CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)ON)C=C[C@H]1OC(C)=O	473083651	CRUYXMZMQKLMJW-BBBLOLIVSA-N	324.311	-1.513	30	1	DAEF	
O=C[C@H](O)[C@H]1OC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356568302	JPLATTLXZFUKRQ-QANASDDOSA-N	324.282	-4.509	30	1	DAEF	
C=C(CO)C(=O)O[C@@H]1[C@H](O)C=C(C=CC(C)(C)O)[C@@H](O)[C@H]1O	2356843104	NBZUDMBUVXXWMW-FDYHWXHSSA-N	314.334	-1.204	30	1	DAEF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)NO)C(=O)NCCO	27888021	CDZMXRRRLDSKAU-ZYHUDNBSSA-N	323.349	-1.036	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O	28525263	CJGKAFXTBILTPO-CXFFXRLESA-N	315.278	-1.752	30	1	DAEF	
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CS)C(N)=O	48995241	CEITZPMXLZGMEI-RCOVLWMOSA-N	305.356	-1.498	30	1	DAEF	
NC(N)=NCCCC(NC(=O)[C@@H](N)CCC(=O)O)=C(O)O	100386531	ONZZJLVBPFNPPP-LURJTMIESA-N	303.319	-1.367	30	1	DAEF	endogenous,in-vitro
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H](O)[C@@H]1O	263636586	GVFAYMLCFVOLFT-IELDNTLWSA-N	305.283	-3.419	30	1	DAEF	
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	2356620388	QDSLHWJDSQGPEE-KVPKETBZSA-N	301.188	-3.118	30	1	DAEF	
CC(C)[C@@]1(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1CO	2356677679	UUOXNCMORFTINO-OYIZLPQKSA-N	322.354	-2.021	30	1	DAEF	
COC1=C(NCCC[C@H](N)C(=O)O)C[C@@](O)(CO)CC1=O	2356805961	AERJYLRVJRRKIZ-SDBXPKJASA-N	302.327	-1.288	30	1	DAEF	
C=CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49793167	WFNQSFCAKPHKRZ-ZZIUEJKTSA-N	320.309	-1.670	30	1	DAEF	
CN=C1C[C@](O)(CO)CC(N[C@@H](C(=O)O)[C@@H](C)O)=C1OC	2356509797	BKSSMZDJVQTETM-XBURVNOZSA-N	302.327	-1.144	30	1	DAEF	
C[C@H](O)C(C=O)(C=O)O[C@H](C=O)n1cnc2c(N)ncnc21	100709786	IGFNTWYQNYJWEU-JGVFFNPUSA-N	307.266	-1.360	30	1	DAEF	
COC1=C(NCC(=O)O)C[C@](O)(CO)C/C1=N/[C@H](C)CO	238760767	NKJVQFFOGWSVTJ-IQPURXPPSA-N	302.327	-1.142	30	1	DAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1	238779068	KCVXNPDAHDGXFD-XOKHJRTDSA-N	311.290	-1.227	30	1	DAEF	
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	3956724	FUTVTSDLQPMPRT-DJLDLDEBSA-N	320.323	-1.530	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2F)[C@H](O)[C@@H](O)[C@@H]1O	28525463	BGZSASSPYSSSIQ-CEDORUFDSA-N	301.270	-1.024	30	1	DAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC[C@H](O)C=C1	2356594074	IBDULJHDLZHBPN-NFIBXUFNSA-N	313.306	-2.058	30	1	DAEF	
O=C[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356456409	BYZQBCIYLALLPA-QZWHAEDVSA-N	312.271	-4.916	30	1	DAEF	
CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CS)C(N)=O	49032003	CNXLAISIERGBEW-XVKPBYJWSA-N	318.399	-1.707	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	28525307	HXNFYJAIKLXWRU-CVEAOICBSA-N	315.278	-1.752	30	1	DAEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)C[C@@](C)(O)[C@@]13O[C@@H]1[C@H](O)[C@@](C)(O)[C@H]23	95911356	VBYYZOIDIMKVGL-TWMHAHHBSA-N	312.318	-1.521	30	1	DAEF	biogenic,in-vitro
O=C(O)CNC(=O)[C@H](CS)NC(=O)CCC(=O)C(=O)O	98209073	PMIVQUCENWNWHX-YFKPBYRVSA-N	306.296	-1.964	30	1	DAEF	in-vitro
Nc1nn2c(O)cc(CNN[C@@H](N)S)nc2c1[N+](=O)[O-]	28356956	RZIJHBZKPPZVTE-MRVPVSSYSA-N	300.304	-1.308	30	1	DAEF	
N=C(NO)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1/C(N)=N/O	49109919	VHPFQENMMUXUCS-BNMXECBLSA-N	317.262	-3.712	30	1	DAEF	
NC(N)=N[C@H]1[C@H](O)[C@H](NC(=O)C(F)(F)F)NC[C@H]1C(=O)O	139612199	SEOQAJURKAAXPW-MBMOQRBOSA-N	313.236	-2.702	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H](O)[C@@H]1O	263636589	GVFAYMLCFVOLFT-WUKAKGQSSA-N	305.283	-3.419	30	1	DAEF	
C#C[C@H](O)[C@H]1O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	27205961	KQEOZFGVLWZRIV-NZFSQOLJSA-N	318.289	-2.013	30	1	DAEF	
CC1CCN(N/N=C2/N=c3c(=O)n(C)c(=O)n(C)c3=N2)CC1	61868518	FWFFAUCHHPUHFZ-VBKFSLOCSA-N	305.342	-2.156	30	3	DAEF	
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	66103032	CDSNPCIXSRDFFK-IEXQEGSVSA-N	315.364	-4.863	30	1	DAEF	
CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O	48972046	XUQBHXRPYJDFBA-FWWHASMVSA-N	319.383	-1.108	30	1	DAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@@H]1O	34402965	PWXXELKTLJSRGP-ZLBRTTDGSA-N	318.289	-2.011	30	1	DAEF	
N#Cc1ncn([C@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1	49018944	HBBAOIRLQWQUSR-JBBNEOJLSA-N	305.272	-3.011	30	1	DAEF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@H](CS)C(=O)O	6352196	QSYCTARXWYLMOF-APPZFPTMSA-N	322.383	-1.629	30	1	DAEF	biogenic,in-vitro
COCCCNC(=O)[C@H]1C(=O)N(CCCOC)C(=O)/C1=N\N	103009071	DLTBMBWFSJTEEL-MYMQZEFKSA-N	314.342	-1.525	30	1	DAEF	
O=C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO	113389467	AXHPKHDTOXXPGU-NPQLUEORSA-N	312.271	-4.916	30	1	DAEF	
Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	36378787	XOMSYKKQVQYDMW-APIJFGDWSA-N	306.270	-1.167	30	1	DAEF	
C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O	146987998	JHPZKIMGGYZSDZ-OEBFKYMWSA-N	309.257	-1.706	30	1	DAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356615966	NVLTYOJHPBMILU-PRFQISJJSA-N	311.290	-1.227	30	1	DAEF	
O[C@@H]1[C@H](O)[C@H](O)[C@@H]2NC(=NCCCc3ccccc3)N[C@H]2[C@H]1O	299844799	APEDQAQJDAPRQF-OJVARPOJSA-N	321.377	-1.638	30	1	DAEF	
CC#CC#CC#CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356644559	KPLAGLUOPKBCGJ-DGADGQDISA-N	308.330	-1.387	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@H]1O	40763973	CJGKAFXTBILTPO-WSJJSNSYSA-N	315.278	-1.752	30	1	DAEF	
C[C@H](NC(=O)CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O	49000046	YSTNIDHIBQYKQN-BQBZGAKWSA-N	318.403	-2.346	30	1	DAEF	
O=[N+]([O-])c1ccc(/C=N/O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)o1	28524180	JCMWJSQFUNVTGA-NIJONZSHSA-N	318.238	-1.662	30	1	DAEF	
C=CCOCCOCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	28570044	CXHIXYZRZKOFCG-NJMOYASZSA-N	308.327	-1.978	30	1	DAEF	
N#C[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](O)[C@@H]2O[C@@H]21	31501948	CDFHUZRDGPRGDK-RTPYQRFSSA-N	303.267	-3.403	30	1	DAEF	
NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CS)C(N)=O	49015286	QFBQBKZNYOEEFW-YUMQZZPRSA-N	306.388	-2.508	30	1	DAEF	
C[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CC=O	2356657163	WTYMEKOAVKHRJF-JGZJKUPSSA-N	310.299	-3.498	30	1	DAEF	
N[C@H](CC[C@H](O)/C=N/C[C@H](O)CC[C@@H](N)C(=O)O)C(=O)O	14719137	QWGIOMIEVFVREE-SHEWHXNSSA-N	305.331	-1.837	30	1	DAEF	endogenous,in-man
N#C[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1	6528027	NVLTYOJHPBMILU-PRSXHHODSA-N	311.290	-1.227	30	1	DAEF	in-man
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@]1(O)[C@@H](O)[C@@H](O)[C@](C)(O)[C@H]21	238781251	FTHQHWNKKLTVLA-HPGSQUOOSA-N	314.334	-1.537	30	1	DAEF	
CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)ON)C=C[C@@H]1OC(C)=O	473083652	CRUYXMZMQKLMJW-IVZWLZJFSA-N	324.311	-1.513	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H](O)[C@@H]2O[C@H]21	2356378249	CDFHUZRDGPRGDK-WCLUDDNFSA-N	303.267	-3.403	30	1	DAEF	
CS(=O)(=O)O[C@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	168548802	VAUJJKNQYHUZFJ-BUJSFMDZSA-N	321.311	-2.579	30	1	DAEF	
NCCCCC(NC(=O)[C@H](N)CCCN=C(N)N)=C(O)O	100385948	RFJHFBVGUCKNMW-MRVPVSSYSA-N	302.379	-1.102	30	1	DAEF	endogenous,in-vitro
COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=NC[C@@H](C)O	2356440663	KQMSOYQGGOVLMM-AMIZOPFISA-N	302.327	-1.142	30	1	DAEF	
O=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CO	2356474660	AXHPKHDTOXXPGU-ZLIGBVOQSA-N	312.271	-4.916	30	1	DAEF	
CN(C(=O)C[C@@H](N)CCCC#N)[C@@H]1CN=C(/N=C(/N)O)NC1=O	26494754	DAGABVKCVLMWEM-DTWKUNHWSA-N	323.357	-1.417	30	1	DAEF	
C#Cc1csc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	28572300	DBMSMJZZKDTAIM-JEUROIALSA-N	313.331	-1.741	30	1	DAEF	
COC1=C(N[C@@H](CCC(N)=O)C(=O)O)C[C@](O)(CO)CC1=O	154818839	SXISJFYKHXHKLN-WPPNPWJKSA-N	316.310	-1.761	30	1	DAEF	
C[C@H](O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H](O)C=O	2356312971	ORPDMXINSRNXAT-DIRLUFCFSA-N	310.299	-3.499	30	1	DAEF	
CC(C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O	49089441	ZMJYTNRFUUMGRO-XVKPBYJWSA-N	300.315	-1.891	30	1	DAEF	
CC#CC#CC#CCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356644560	KPLAGLUOPKBCGJ-LEOABGAYSA-N	308.330	-1.387	30	1	DAEF	
O=C1C=C[C@](O)(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356731347	KNXZAJMTQUGTCB-QTJJRWQNSA-N	318.322	-2.157	30	1	DAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	28522540	QNWIVEAPZXLPSJ-OHGZIVOUSA-N	301.270	-1.024	30	1	DAEF	
N#CCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356456090	RAEJAHPXSZJAKE-XHJNMGKDSA-N	311.290	-1.363	30	1	DAEF	
CC(=O)N[C@@H](CSNN=C1N=CN=C1C(N)=O)C(=O)O	2356598435	PRJLAFYIJBKNFG-YFKPBYRVSA-N	300.300	-1.905	30	1	DAEF	
[N-]=[N+]=Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	36476048	NLNBAECVVCECKY-UUOKFMHZSA-N	309.242	-1.327	30	1	DAEF	
Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	36378788	XOMSYKKQVQYDMW-GBJTYRQASA-N	306.270	-1.167	30	1	DAEF	
O=S(=O)(OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	17063781	FIWMXPVBLOPKFA-KNZXXDILSA-N	320.319	-1.808	30	1	DAEF	
CN(C(=O)C[C@@H](N)CCCC#N)[C@H]1CN=C(/N=C(/N)O)NC1=O	26494758	DAGABVKCVLMWEM-IUCAKERBSA-N	323.357	-1.417	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cc(O)ccc2O)[C@@H](O)[C@@H](O)[C@H]1O	40763974	CJGKAFXTBILTPO-OELUCEDZSA-N	315.278	-1.752	30	1	DAEF	
C#C[C@@]1(O)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1(F)F	40379280	PZFBKGYNEDOTPK-UEWQFTGXSA-N	305.233	-2.219	30	1	DAEF	
CC(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)[C@H]3O[C@H]3[C@@]3(O)C(=O)O[C@@H]2[C@@]13C	95910406	RVHZXKRJJQXPBX-LGLJJJCHSA-N	310.302	-1.011	30	1	DAEF	biogenic,in-vitro
OC[C@@H]1O[C@H](O)[C@H](/N=C/c2ccc3c(c2)OCO3)[C@H](O)[C@H]1O	263608785	UIYDBYNUALKLFL-JIRJGBACSA-N	311.290	-1.366	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)[C@H]1O	2356668180	HASDUOHKNMHNJA-RDVCYHDBSA-N	303.267	-3.643	30	1	DAEF	
O=C1C=CC(=O)C2=C1[C@H](O)[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)[C@@H]2O	85569815	VXCGGFJHRBXLTA-RAJIDBTKSA-N	314.290	-3.050	30	1	DAEF	biogenic,in-vitro
C[C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CC(=O)C(O)=C1	2356583993	PQNPVXHAFCSFFV-NMIFLECGSA-N	302.279	-1.858	30	1	DAEF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#N)c2c(=O)[nH]cnc21	34815275	IOKLFRVZNIKSDT-NHULRPGXSA-N	306.278	-1.402	30	1	DAEF	
N#Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(S)c12	49067790	MQBRCXKKACVGQU-IOSLPCCCSA-N	309.307	-1.402	30	1	DAEF	
C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)CC(=O)[C@@]1(O)NC2=O	2356696339	UULQEUKOOOPNRR-FTYKPCCVSA-N	301.295	-2.417	30	1	DAEF	
O=C1N/C(=N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)N/C1=C\c1ccco1	6009805	NSUPLEXBOCFUFS-MBNYZJHYSA-N	324.293	-2.243	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2F)[C@@H](O)[C@@H](O)[C@@H]1O	28525461	BGZSASSPYSSSIQ-GAXJXZJTSA-N	301.270	-1.024	30	1	DAEF	
C=CCn1c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)c2nc(N)[nH]c(=O)c21	27107310	QLIDIHOXNXJUIU-FXQIFTODSA-N	323.309	-1.705	30	1	DAEF	
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)c2c(N)ncnc21	49792682	ULLRJVDZELZNCE-KNJXUWEQSA-N	318.289	-2.011	30	1	DAEF	
NC(=O)C[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O	48918643	CWLORAOLDLRSOP-WHFBIAKZSA-N	320.327	-3.279	30	1	DAEF	
C=CCONc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	28864639	JUUYTMFRPFUXMJ-QYVSTXNMSA-N	323.309	-1.033	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O	28524072	UGWYTOSPUWXJOD-CVEAOICBSA-N	315.278	-1.752	30	1	DAEF	
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71754212	CDSNPCIXSRDFFK-GGDRNBAWSA-N	315.364	-4.863	30	1	DAEF	
C[C@@H](O)C(C=O)(C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21	100709781	IGFNTWYQNYJWEU-SFYZADRCSA-N	307.266	-1.360	30	1	DAEF	
C#CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	40872628	HWGHTZLKHXAAAV-LBPRGKRZSA-N	313.354	-2.262	30	1	DAEF	
NCC(=O)NC/C(O)=N/S(=O)(=O)c1ccc(CO)cc1	27199142	RZLVGUBUPQIBGU-UHFFFAOYSA-N	301.324	-1.101	30	1	DAEF	
O[C@@H]1O[C@@H]2COCO[C@@H]2[C@H](O)[C@H]1N(CCS)CCS	2356607178	CDOIBNKARSYUPN-MVCUBJFGSA-N	311.425	-1.032	30	1	DAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(OC)c12	103249434	QIFMQXUMFDXHIF-QYVSTXNMSA-N	320.305	-1.385	30	1	DAEF	
O=C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO	238761190	AXHPKHDTOXXPGU-URRAVXEXSA-N	312.271	-4.916	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2F)[C@@H](O)[C@@H](O)[C@H]1O	40547933	BGZSASSPYSSSIQ-LHGWMAECSA-N	301.270	-1.024	30	1	DAEF	
CC(C)[C@]1(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1CO	2356677678	UUOXNCMORFTINO-BKZLMLJWSA-N	322.354	-2.021	30	1	DAEF	
C[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CC=O	2356657164	WTYMEKOAVKHRJF-LPVUPUAUSA-N	310.299	-3.498	30	1	DAEF	
C[S+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	5551890	DVNIRPKXKMIDQU-QRKAXHLRSA-N	312.375	-1.094	30	1	DAEF	
C#Cc1ccsc1C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28571524	CPAPYRHSPVSZFU-OAZVDXGHSA-N	313.331	-1.741	30	1	DAEF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CC(=O)NO)[C@H]2S1(=O)=O	66156989	DITRNBDUFPOBIB-GZDOIFTASA-N	306.296	-1.673	30	1	DAEF	
C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(NO)NC2=O	13555313	NETLWMCBZNTAGH-VKZDFBPFSA-N	317.298	-3.316	30	1	DAEF	
N#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	49017124	BIRQNXWAXWLATA-FCKMSMMTSA-N	307.266	-2.210	30	1	DAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC[C@H](O)C=C1	2356594075	IBDULJHDLZHBPN-OSBMCDJTSA-N	313.306	-2.058	30	1	DAEF	
C=CCO[C@@H]1C[C@@H]2C(=O)N3CCN(C(=O)CO)C[C@H]3C(=O)N2C1	2356818146	DQTFIQKINQYPLD-UTUOFQBUSA-N	323.349	-1.796	30	1	DAEF	
OC[C@@H]1O[C@H](O)[C@@H](/N=C\c2ccc3c(c2)OCO3)[C@@H](O)[C@@H]1O	4803765	UIYDBYNUALKLFL-ZCWTUBAESA-N	311.290	-1.366	30	1	DAEF	
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	6352192	QSYCTARXWYLMOF-IONNQARKSA-N	322.383	-1.629	30	1	DAEF	biogenic,in-vitro
C#Cc1nc(NOC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	34800908	DPDYWTZJFUXIEE-ZRFIDHNTSA-N	321.293	-1.608	30	1	DAEF	in-vivo
O=c1nc(O)c(C#CC2CC2)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1911575605	QDCWQSVTLDWHNM-PRULPYPASA-N	308.290	-1.678	30	1	DAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	196578646	NVLTYOJHPBMILU-HUXGKSLCSA-N	311.290	-1.227	30	1	DAEF	
Cc1cn([C@@H]2C[C@H](OS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	14766856	FUTVTSDLQPMPRT-YIZRAAEISA-N	320.323	-1.530	30	1	DAEF	biogenic
O=C[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356568304	JPLATTLXZFUKRQ-RROBTUQGSA-N	324.282	-4.509	30	1	DAEF	
Cc1ccc(O)c(/C=N/O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	40540396	ARINWJXCVWUESQ-LLWSRPIOSA-N	313.306	-1.149	30	1	DAEF	
N#C[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@@H]2O[C@@H]21	31501952	CDFHUZRDGPRGDK-SPAYPREOSA-N	303.267	-3.403	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O	40752525	HXNFYJAIKLXWRU-OELUCEDZSA-N	315.278	-1.752	30	1	DAEF	
OCC=CC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356598888	DTDBCOVIELLDPH-DGADGQDISA-N	324.329	-2.086	30	1	DAEF	
O=c1nc(N/N=C\[C@H](O)[C@H](O)[C@@H](O)CO)[nH]c2ccccc12	31894998	UTIVVZUTKDIEAQ-MOXDZMRQSA-N	308.294	-1.604	30	1	DAEF	
O=C[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356560410	SCNMSNRHKWGYGM-QSEHUKCYSA-N	312.271	-4.916	30	1	DAEF	
OCC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356598889	DTDBCOVIELLDPH-LEOABGAYSA-N	324.329	-2.086	30	1	DAEF	
CC#CC#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238759469	KPLAGLUOPKBCGJ-IBEHDNSVSA-N	308.330	-1.387	30	1	DAEF	
CN=C1C[C@](O)(CO)CC(N[C@@H](C(=O)O)[C@H](C)O)=C1OC	2356509794	BKSSMZDJVQTETM-JVQVWZCXSA-N	302.327	-1.144	30	1	DAEF	
COC1=C(NCCC[C@@H](N)C(=O)O)C[C@@](O)(CO)CC1=O	2356805959	AERJYLRVJRRKIZ-OQPBUACISA-N	302.327	-1.288	30	1	DAEF	
N#Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	48999969	JSDVTCQNKBYHEH-KQYNXXCUSA-N	308.254	-2.815	30	1	DAEF	
CC(C)C[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O	73224312	DYMLQCBWBSQGTP-YUMQZZPRSA-N	300.315	-1.891	30	1	DAEF	
O[C@H]1[C@H](N(CCS)CCS)[C@H](O)O[C@@H]2COCO[C@H]12	2356607180	CDOIBNKARSYUPN-ORMBPQIASA-N	311.425	-1.032	30	1	DAEF	
N#C[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1	14455429	NVLTYOJHPBMILU-XQZGEAEESA-N	311.290	-1.227	30	1	DAEF	endogenous,in-man
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@H]32)cc1Br	101189991	SKRTYOMHKSSCJF-MNCSTQPFSA-N	305.084	-1.044	30	1	DAEF	
CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(O)O)O[C@H]1C(=O)N(C)C	13802900	AHQOZKODCKQHIM-NBEYISGCSA-N	315.330	-3.185	30	1	DAEF	
COC1=C(N[C@H](C)CO)C[C@](O)(CO)CC1=NCC(=O)O	2356475542	HWSJJSITUUMTSO-OQPBUACISA-N	302.327	-1.142	30	1	DAEF	
O=C(OC1CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168649	SZCUDVBJZPPYDP-SVRRBLITSA-N	321.311	-1.496	30	1	DAEF	
CN[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)NC1CCNCC1	28645957	UEERDLDQHLCRAU-JTQLQIEISA-N	315.378	-1.681	30	1	DAEF	
C[C@@H](O)[C@H]1O[C@@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49014446	JZIZGUSCGZWDRV-GWZDLIOLSA-N	306.278	-1.404	30	1	DAEF	
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C=C[C@]1(C)COC(=O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356530776	KOAAVBURPTWPFU-OYBHGZTCSA-N	304.295	-2.079	30	1	DAEF	
O=[N+]([O-])c1ccc(/C=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)o1	253638278	JCMWJSQFUNVTGA-JFPQEVMXSA-N	318.238	-1.662	30	1	DAEF	
C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)O	103269502	KAPDKIUFBVVFDB-IMJCEVDSSA-N	304.306	-1.357	30	1	DAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]2O[C@H]2[C@@H]1O	2356340020	FNRGBSSYFROMOQ-QBMZZYIRSA-N	303.267	-3.403	30	1	DAEF	
C=CCO[C@@H]1C[C@@H]2C(=O)N3CCN(C(=O)CO)C[C@@H]3C(=O)N2C1	2356818145	DQTFIQKINQYPLD-IJLUTSLNSA-N	323.349	-1.796	30	1	DAEF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCCO	27888034	CDZMXRRRLDSKAU-PWSUYJOCSA-N	323.349	-1.036	30	1	DAEF	
Nc1nc(C#CCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	26380347	RAKQWSWNXGBPTL-LEGDSPTNSA-N	321.293	-2.636	30	1	DAEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@@](C)(O)[C@@]13O[C@@H]1[C@H](O)[C@@](C)(O)[C@@H]23	32296221	VBYYZOIDIMKVGL-FHGWODCDSA-N	312.318	-1.521	30	1	DAEF	
O=C(/C=C\c1ccc(O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238787734	FMMQFGNJOTXLGF-PZDQRNDGSA-N	310.302	-1.183	30	1	DAEF	
O=C[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356560412	SCNMSNRHKWGYGM-XGWBRSPTSA-N	312.271	-4.916	30	1	DAEF	
CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	34997269	QDSLHWJDSQGPEE-WCTZXXKLSA-N	301.188	-3.118	30	1	DAEF	in-vitro
C=C[C@]1(CO)O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	49017869	NUMBZVMLRMTTKZ-XXSPCDMZSA-N	320.305	-1.459	30	1	DAEF	
C=CCn1c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21	27107304	QLIDIHOXNXJUIU-RNJXMRFFSA-N	323.309	-1.705	30	1	DAEF	
C=C[C@@]1(C)COC(=O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356530770	KOAAVBURPTWPFU-BVGFUHHRSA-N	304.295	-2.079	30	1	DAEF	
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)CS	49110503	KAVDEGZLMVDOHJ-WHFBIAKZSA-N	309.369	-2.224	30	1	DAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@@H]1O	653729277	XXUNWRRRAOCYRU-HUHPYQOSSA-N	321.293	-1.968	30	1	DAEF	
CN(C(=O)C[C@@H](N)CCCO)[C@@H]1CN=C(/N=C(/N)O)NC1=O	26499017	ONVMPGZIIGWNHY-JGVFFNPUSA-N	314.346	-2.338	30	1	DAEF	
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#N)c2c(N)ncnc21	66259782	MDNBRZTTXMVCMN-KNJXUWEQSA-N	315.289	-1.500	30	1	DAEF	
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)N[C@H](CS)C(=O)O	6352195	QSYCTARXWYLMOF-VXNVDRBHSA-N	322.383	-1.629	30	1	DAEF	biogenic,in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCCCO	27737051	MTJSWISCRCFSQT-QJPTWQEYSA-N	310.306	-1.699	30	1	DAEF	
CO/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	40863269	FNGTXIQGXDOBSN-ZBXJEJADSA-N	313.306	-1.154	30	1	DAEF	
CC(=O)N[C@H](CSC(=NO)[C@@H](O)P(=O)(O)O)C(=O)O	2356821364	FZWZNRYXWVCQFM-FBCQKBJTSA-N	316.228	-1.407	30	1	DAEF	
Cc1ccc(O)c(/C=N/O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	40540397	ARINWJXCVWUESQ-SSCZUBPHSA-N	313.306	-1.149	30	1	DAEF	
O=S(=O)(O)OC[C@@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	137852270	WBUXSJSEIMPRAS-JKPORLPCSA-O	305.350	-3.119	30	1	DAEF	
C[C@H](O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)C=O	2356312973	ORPDMXINSRNXAT-SPAYPREOSA-N	310.299	-3.499	30	1	DAEF	
C[C@H](O)[C@H](O)[C@H](O)[C@H](C=O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	2356413178	QECIMGTVYLWJFS-YOJHWVEWSA-N	310.299	-3.499	30	1	DAEF	
CC#CC#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356437229	LYJPHLDIYOZDLR-XBORSJSESA-N	324.329	-2.416	30	1	DAEF	
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CS)C(N)=O	49032725	IDKHEQIGQTYYNT-RCOVLWMOSA-N	304.372	-2.098	30	1	DAEF	
C#CCOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	95920518	UZXXJOZIXHEZOC-QYVSTXNMSA-N	305.294	-1.323	30	1	DAEF	in-vitro
O=C[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356456410	BYZQBCIYLALLPA-WMFSGYMZSA-N	312.271	-4.916	30	1	DAEF	
CCN(O)C(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49016242	GRIAIYRMFINYJX-FLNNQWSLSA-N	324.297	-1.735	30	1	DAEF	
CCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	12405265	NWEKQQYEGVHHCI-FRJWGUMJSA-N	319.321	-1.219	30	1	DAEF	
O=[N+]([O-])c1ccc(/C=N/O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)o1	40540582	JCMWJSQFUNVTGA-OVVRSYGJSA-N	318.238	-1.662	30	1	DAEF	
CC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(O)[C@@H]2CC(=O)ON	101192832	RINWEJAOJDNEAN-VCSRSRHHSA-N	320.305	-2.594	30	1	DAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O	40752522	HXNFYJAIKLXWRU-WSJJSNSYSA-N	315.278	-1.752	30	1	DAEF	
O=C1C=C2NCCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(c32)C1=O	101695895	PYFBXVNGGWCUQY-SEWBAHNZSA-N	320.301	-1.648	30	1	DAEF