smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(CC(=O)O)/C(N)=N/P(=O)(O)O	3869774	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	211.114	-1.590	30	50	BAEA	endogenous,world
C=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	8700292	NIFLCEUASFWSRL-NZFPMDFQSA-N	248.275	-1.231	30	50	BAEA	in-vitro
CS(=O)(=O)OCCOCCOCCO	83253941	AVBMDKDBTYOBKO-UHFFFAOYSA-N	228.266	-1.012	30	50	BAEA	
CS(=O)(=O)O[C@@H]1[C@H](O)OC[C@@H](O)[C@H]1O	257345608	CMONKDQDDUQRPH-ARQDHWQXSA-N	228.222	-2.598	30	50	BAEA	
CS(=O)(=O)OCCOS(C)(=O)=O	1747897	QSQFARNGNIZGAW-UHFFFAOYSA-N	218.252	-1.061	30	50	BAEA	in-vitro
Cn1c(=O)c2c(ncn2CC#N)n(C)c1=O	33452	JKVAWOOMPGXBKF-UHFFFAOYSA-N	219.204	-1.043	30	50	BAEA	biogenic
C=CCN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	255977833	HYHFUUJWYZCDBC-QMGXLNLGSA-N	219.237	-2.438	30	50	BAEA	
N#C[C@@H](N)C(=O)NCCN1CCOCC1	43214542	VYRMLRBUWCWRPO-MRVPVSSYSA-N	212.253	-1.714	30	50	BAEA	in-vitro
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	12953162	YPZMPEPLWKRVLD-REQIZBSHSA-N	210.182	-4.018	30	50	BAEA	in-vitro,metabolite
CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3984017	QLTCHMYAEJEXBT-ZEBDFXRSSA-N	247.247	-1.895	30	50	BAEA	endogenous,in-man
C=CCNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	13581980	BCEHITSYNASZGL-UHFFFAOYSA-N	245.260	-1.164	30	50	BAEA	
C=CCOC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	69593544	HYPHSXHTCHCXAT-RLMOJYMMSA-N	234.204	-2.485	30	50	BAEA	in-vitro
O=CC[C@@H](O)[C@H](O)COP(=O)(O)O	4543673	ALQNUOMIEBHXQG-RFZPGFLSSA-N	214.110	-1.594	30	50	BAEA	biogenic
COC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	114871318	UNSKAUSCLTVFGO-KCDKBNATSA-N	208.166	-3.198	30	50	BAEA	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC1=NCCN1	4964723	NQOFZNWKDBPURW-UUILKARUSA-N	236.235	-1.746	30	50	BAEA	
C=CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33830361	ZEGGZNOPAPRAIG-SPFKKGSWSA-N	248.275	-1.233	30	50	BAEA	biogenic,in-vitro
O=CC[C@H](O)[C@@H](O)COP(=O)(O)O	4543675	ALQNUOMIEBHXQG-WHFBIAKZSA-N	214.110	-1.594	30	50	BAEA	biogenic
NC(=S)NN=CC=NNC(N)=S	255003836	BZKLDUBXTMDNMW-UHFFFAOYSA-N	204.284	-1.376	30	50	BAEA	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P@@H](=O)O	1775953676	JKNAOPDJMPGOCZ-BGPJRJDNSA-N	244.136	-2.973	30	50	BAEA	
COC(=O)/C=C1/SC(N=C(N)N)=NC1=O	206226155	PFYHHFZZDHNOSN-NSCUHMNNSA-N	228.233	-1.054	30	50	BAEA	
O=C1CNC(=O)/C1=C\NC[C@H](O)CO	100433810	SPWUYNDZSGHKLW-YLNOTJRMSA-N	200.194	-2.488	30	50	BAEA	
C[C@@H]1CN(C)/C(=N/CCn2ncnn2)N1	1776004090	NQJFYYIIYIJUCA-SSDOTTSWSA-N	209.257	-1.047	30	50	BAEA	
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N	4340269	XSDQTOBWRPYKKA-UHFFFAOYSA-N	229.631	-1.292	30	50	BAEA	biogenic,fda
N#Cc1c[nH]c(N2C[C@@H](CO)[C@H](CO)C2)nc1=N	670451095	JNLUNODHHSMOJR-IUCAKERBSA-N	249.274	-1.202	30	50	BAEA	
C#CCN(CC#N)C(=O)CN(C)S(C)(=O)=O	252484505	FXVPSSHGUZKWEN-UHFFFAOYSA-N	243.288	-1.137	30	50	BAEA	
N#CCC(=O)N1CCN(/C(N)=N/[N+](=O)[O-])CC1	8565151	BEMMDYMHRIISOH-UHFFFAOYSA-N	240.223	-1.449	30	50	BAEA	
NN1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@@H]21	334158091	OKJCHTWINXEDJV-DMTCNVIQSA-P	208.288	-1.227	30	50	BAEA	
C#CCO[C@@H]1N=C(N[N+](=O)[O-])N[C@@H]1OCC#C	12342706	FEVFABXLKXGXFR-OCAPTIKFSA-N	238.203	-1.321	30	50	BAEA	
C=CCNC(=O)C(=O)NCCN1CCOCC1	19792707	FTKALDAAGGJZGL-UHFFFAOYSA-N	241.291	-1.263	30	50	BAEA	
SC12BBBBBBBBC(S)(B1)B2	169821080	DNDPXELDNVVONV-UHFFFAOYSA-N	208.372	-6.134	30	50	BAEA	
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	16951555	XJNKZTHFPGIJNS-SYHAXYEDSA-N	220.221	-2.011	30	50	BAEA	in-vitro
OC1[C@H]2OC3OC([C@]24CO4)[C@]2(CO2)[C@@H]1O3	257356486	IJRQEUPMDDVKAM-JGIIQJPDSA-N	214.173	-1.635	30	50	BAEA	
CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	2020190	MBLBDJOUHNCFQT-WCTZXXKLSA-N	221.209	-3.235	30	50	BAEA	investigational
Cn1c(=O)c2c(nc(C#CCO)n2C)n(C)c1=O	6447441	REHVJGKUPGLJMD-UHFFFAOYSA-N	248.242	-1.686	30	50	BAEA	
CC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	76945503	MDUQWFYJHRLNRN-BYPYZUCNSA-N	237.189	-1.520	30	50	BAEA	in-vitro
NC(=O)C1(C(N)=O)O[C@@H]1c1cccnc1	436661	NXBXKUKQPTVARI-ZCFIWIBFSA-N	207.189	-1.138	30	50	BAEA	
CS(=O)(=O)O[C@@H]1[C@H](O)OC[C@H](O)[C@H]1O	257345609	CMONKDQDDUQRPH-BGPJRJDNSA-N	228.222	-2.598	30	50	BAEA	
CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	4523242	MBLBDJOUHNCFQT-OOJXKGFFSA-N	221.209	-3.235	30	50	BAEA	biogenic,in-vitro
CN1CCN(CC(=O)NCC#N)CC1=O	119349364	DLPBABDGGJNQCA-UHFFFAOYSA-N	210.237	-1.600	30	50	BAEA	
NN1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@H]21	334158092	OKJCHTWINXEDJV-QWWZWVQMSA-P	208.288	-1.227	30	50	BAEA	
CC#CC(=O)N1CCN2[C@H](CNS2(=O)=O)C1	1333526487	IHZWIRSBCIFNGA-MRVPVSSYSA-N	243.288	-1.630	30	50	BAEA	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	4293706	XJNKZTHFPGIJNS-NXRLNHOXSA-N	220.221	-2.011	30	50	BAEA	in-vitro
CC(=O)NCC(=O)ON1C(=O)CCC1=O	2526284	YLVAAZXLYPUDRS-UHFFFAOYSA-N	214.177	-1.270	30	50	BAEA	in-vitro
CC#CC(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1	1116936167	BJUWLIOHNCOLBI-ZETCQYMHSA-N	221.216	-1.228	30	50	BAEA	
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	17158816	XJNKZTHFPGIJNS-DFTQBPQZSA-N	220.221	-2.011	30	50	BAEA	in-vitro
CC#CC(=O)N1CCN2C(=O)NC(=O)[C@H]2C1	1116936160	BJUWLIOHNCOLBI-SSDOTTSWSA-N	221.216	-1.228	30	50	BAEA	
C=CCN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2836023	HYHFUUJWYZCDBC-QKCLAQEOSA-N	219.237	-2.438	30	50	BAEA	
O=CC[C@H](O)[C@H](O)COP(=O)(O)O	2522549	ALQNUOMIEBHXQG-CRCLSJGQSA-N	214.110	-1.594	30	50	BAEA	biogenic,in-vitro
NC(=O)[C@H]1CCC[N+]12CCS(=O)(=O)CC2	1615057587	UELUAVUQBYTHBF-MRVPVSSYSA-O	233.313	-1.121	30	50	BAEA	
C#CCN1CCO[C@H](CN(C)CC(N)=O)C1	253398572	ZOUXPCNRVMOSNO-SNVBAGLBSA-N	225.292	-1.263	30	50	BAEA	
Cc1cn([C@@H]2O[C@H](CO)[C@@H]3O[C@@H]32)c(=O)nc1N	253470637	SGQFPXYAYWRJLE-UTSKPXGSSA-N	239.231	-1.209	30	50	BAEA	
CC#CC(=O)NCCN1CCOCC1=O	1875367704	GHOAWSXUWXLVJY-UHFFFAOYSA-N	210.233	-1.015	30	50	BAEA	
C=C[C@@H]1OCC[C@H]1C(=O)NCCS(N)(=O)=O	1337063018	VCPCQVJLVUWXEU-SFYZADRCSA-N	248.304	-1.018	30	50	BAEA	
CC1(C)OB(c2n[nH]c(=O)[nH]c2=O)OC1(C)C	170008064	HHJVCJMNVQBDHY-UHFFFAOYSA-N	239.040	-1.243	30	50	BAEA	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)O	19796052	MRAUNPAHJZDYCK-BYPYZUCNSA-N	219.201	-1.726	30	50	BAEA	investigational
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33358895	XJNKZTHFPGIJNS-ZEBDFXRSSA-N	220.221	-2.011	30	50	BAEA	in-vitro
NC(N)=NN[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	34378137	KYWXFZSNXSYDQO-SQOUGZDYSA-N	206.202	-3.797	30	50	BAEA	in-vitro
N#CCC(N)(S(=O)(=O)O)S(=O)(=O)O	4582932	MQNUKYBHWUGEQW-UHFFFAOYSA-N	230.223	-1.712	30	50	BAEA	
COC(=O)[C@H]1OS(=O)(=O)O[C@@H]1C(=O)OC	1649499	YZPCWPMIVKWDOZ-IMJSIDKUSA-N	240.189	-1.639	30	50	BAEA	
NC(=O)[C@@H]1C[C@@H](O)C[N+]12CCS(=O)(=O)CC2	1615056385	KGVQJLSHTSULME-SFYZADRCSA-O	249.312	-2.150	30	50	BAEA	
O=C1N[C@@]2(O)C[C@@H]([C@H]3CO[C@H]2O3)[C@@H]1[N+](=O)[O-]	100872344	WXPGMTQUBGOTCO-VONPZITMSA-N	230.176	-1.789	30	50	BAEA	
O=CC[C@@H](O)[C@@H](O)COP(=O)(O)O	4543677	ALQNUOMIEBHXQG-UHNVWZDZSA-N	214.110	-1.594	30	50	BAEA	biogenic
C=CC[C@@H](O)B1OC(=O)CN(C)CC(=O)O1	1875361754	WQNHAOFNYRFUQA-SSDOTTSWSA-N	227.025	-1.017	30	50	BAEA	
CN1CC(=O)OB(c2cncs2)OC(=O)C1	170166461	JHLBEKAIQFBSNV-UHFFFAOYSA-N	240.049	-1.130	30	50	BAEA	
NC(N)=N/N=C\[C@H](O)[C@H](O)[C@@H](O)CO	253393410	VZOXDEQSHCNUSR-SUUFGTAHSA-N	206.202	-3.679	30	50	BAEA	
CS(=O)(=O)O[C@H]1[C@@H](O)[C@@H](O)CO[C@H]1O	25626802	CMONKDQDDUQRPH-OMMKOOBNSA-N	228.222	-2.598	30	50	BAEA	
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	254312454	MBLBDJOUHNCFQT-NGJRWZKOSA-N	221.209	-3.235	30	50	BAEA	
C#CCN1CCO[C@@H](CN(C)CC(N)=O)C1	253398559	ZOUXPCNRVMOSNO-JTQLQIEISA-N	225.292	-1.263	30	50	BAEA	
CNC(=NCCN1CCCS1(=O)=O)NC	252539881	OPVSETWGAURNAJ-UHFFFAOYSA-N	234.325	-1.183	30	50	BAEA	
C#CCO[C@H]1NC(=N[N+](=O)[O-])N[C@@H]1OCC#C	2928182	FEVFABXLKXGXFR-HTQZYQBOSA-N	238.203	-1.321	30	50	BAEA	
S[C@H]1B2BBBBBBBB[C@@]1(S)B2	169821074	ICJZDMRRLQWZRU-JCYAYHJZSA-N	208.372	-5.744	30	50	BAEA	
O=C1CNC(=O)/C1=C\NC[C@@H](O)CO	100433814	SPWUYNDZSGHKLW-LUYJLRHBSA-N	200.194	-2.488	30	50	BAEA	
O=C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	8551307	PPQRONHOSHZGFQ-YUPRTTJUSA-N	230.109	-2.623	30	50	BAEA	biogenic,in-vitro
C#CCO[C@@H]1NC(=N[N+](=O)[O-])N[C@H]1OCC#C	2928184	FEVFABXLKXGXFR-YUMQZZPRSA-N	238.203	-1.321	30	50	BAEA	
C/C(CN1C(=O)CCC1=O)=N\N=C(N)N	33388439	CPBVFHHOBOODDQ-VZUCSPMQSA-N	211.225	-1.215	30	50	BAEA	
Cn1cc(/C=N/c2nc[nH]n2)c(=O)n(C)c1=O	958528235	YGZHCBZLNXSRKU-XCVCLJGOSA-N	234.219	-1.047	30	50	BAEA	
O=CC[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	4544032	MBPFNOMGYSRGQZ-PBXRRBTRSA-N	244.136	-2.233	30	50	BAEA	in-vitro,metabolite
C[N+]12CC(=O)O[B-]1(c1ccncc1)OC(=O)C2	644165889	AWGFNUUYLIHTFA-UHFFFAOYSA-N	234.020	-1.212	30	50	BAEA	
CS(=O)(=O)OCCN1C(=O)C=CC1=O	43277617	PMKKIDFHWBBGDA-UHFFFAOYSA-N	219.218	-1.112	30	50	BAEA	
[O-][I+](O)(O)(O)(O)O	1857524259	DSFFTJWVPXAHPD-UHFFFAOYSA-N	227.938	-6.970	30	50	BAEA	
CN1CC(=O)OB(c2ccncc2)OC(=O)C1	170161431	FVUPUWZQLRQASU-UHFFFAOYSA-N	234.020	-1.191	30	50	BAEA	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	13522675	YPZMPEPLWKRVLD-FHKSGDNWSA-N	210.182	-4.018	30	50	BAEA	in-vitro,metabolite
CC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	2516005	MDUQWFYJHRLNRN-SCSAIBSYSA-N	237.189	-1.520	30	50	BAEA	in-vitro
C/N=C(\NC)NCCC[C@H](N)C(=O)O	5965908	HVPFXCBJHIIJGS-LURJTMIESA-N	202.258	-1.027	30	50	BAEA	endogenous,in-man
C=CCOC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	35636281	HYPHSXHTCHCXAT-YOWKYNACSA-N	234.204	-2.485	30	50	BAEA	in-vitro
CN1CC(=O)OB(c2ccccn2)OC(=O)C1	170000110	OEKJACZNFHBYNV-UHFFFAOYSA-N	234.020	-1.191	30	50	BAEA	
C=CCN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	255977834	HYHFUUJWYZCDBC-ZTKNNBQKSA-N	219.237	-2.438	30	50	BAEA	
CC#CC(=O)N1CC(OCC(=O)NC)C1	1875363223	HOHGIHYPSOYWLU-UHFFFAOYSA-N	210.233	-1.017	30	50	BAEA	
CS(=O)(=O)OCC#CCOS(C)(=O)=O	1674090	UGPGBZBAORCFNA-UHFFFAOYSA-N	242.274	-1.058	30	50	BAEA	
N/C(=N\[N+](=O)[O-])NCCC[C@@H](N)C(=O)O	21982226	MRAUNPAHJZDYCK-SCSAIBSYSA-N	219.201	-1.726	30	50	BAEA	in-vitro
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	5157859	XJNKZTHFPGIJNS-QMGXLNLGSA-N	220.221	-2.011	30	50	BAEA	in-vitro
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	2077807	MBLBDJOUHNCFQT-LXGUWJNJSA-N	221.209	-3.235	30	50	BAEA	biogenic,world
CC#CC(=O)N1CCN2[C@@H](CNS2(=O)=O)C1	1333526488	IHZWIRSBCIFNGA-QMMMGPOBSA-N	243.288	-1.630	30	50	BAEA	
CNc1nc(N)[nH]c(=O)c1N(C=O)CC#N	4938765	LPUSRIBHPRQBIH-UHFFFAOYSA-N	222.208	-1.120	30	50	BAEA	
N#Cc1c[nH]c(N2C[C@H](CO)[C@@H](CO)C2)nc1=N	1565512759	JNLUNODHHSMOJR-RKDXNWHRSA-N	249.274	-1.202	30	50	BAEA	
C=CCN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	255977832	HYHFUUJWYZCDBC-ANZWQOBJSA-N	219.237	-2.438	30	50	BAEA	
O[C@H]1[C@H]2O[C@@H]3O[C@@H]([C@]24CO4)[C@@]2(CO2)[C@@H]1O3	257356485	IJRQEUPMDDVKAM-DHLNZZEGSA-N	214.173	-1.635	30	50	BAEA	
OC1[C@H]2OC3OC([C@@]24CO4)[C@@]2(CO2)[C@@H]1O3	104308660	IJRQEUPMDDVKAM-WRSPBCRNSA-N	214.173	-1.635	30	50	BAEA	
Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)nc1N	253470636	SGQFPXYAYWRJLE-JXOAFFINSA-N	239.231	-1.209	30	50	BAEA	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	12953159	YPZMPEPLWKRVLD-ZVPSTABDSA-N	210.182	-4.018	30	50	BAEA	in-vitro,metabolite
Cc1cn([C@@H]2O[C@H](CO)[C@@H]3O[C@H]32)c(=O)nc1N	253470635	SGQFPXYAYWRJLE-JVZYCSMKSA-N	239.231	-1.209	30	50	BAEA	
CS(=O)(=O)O[C@H]1[C@@H](O)[C@H](O)CO[C@H]1O	25626794	CMONKDQDDUQRPH-DPYQTVNSSA-N	228.222	-2.598	30	50	BAEA	
C[C@H]1CN(C)/C(=N/CCn2ncnn2)N1	1776004091	NQJFYYIIYIJUCA-ZETCQYMHSA-N	209.257	-1.047	30	50	BAEA	
NC(N)=N/N=C\[C@H](O)[C@@H](O)[C@H](O)CO	253393408	VZOXDEQSHCNUSR-IPSMFBJUSA-N	206.202	-3.679	30	50	BAEA	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	9915770	YPZMPEPLWKRVLD-PJEQPVAWSA-N	210.182	-4.018	30	50	BAEA	in-vitro
Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@@H]32)c(=O)nc1N	253470634	SGQFPXYAYWRJLE-JAGXHNFQSA-N	239.231	-1.209	30	50	BAEA	
C#CCn1c(=O)n(CC#C)c(=O)n(CC#C)c1=O	4104175	ZZNPHULACRQIKD-UHFFFAOYSA-N	243.222	-1.929	30	50	BAEA	
O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	22116391	PPQRONHOSHZGFQ-LMVFSUKVSA-N	230.109	-2.623	30	50	BAEA	in-vivo
O=C1C=C(NCCO)C(=O)C=C1NCCO	100165141	TYYGENMUJKVMPL-UHFFFAOYSA-N	226.232	-1.930	30	50	BAEA	
CN1CC(=O)OB(c2ccnn2C)OC(=O)C1	170174983	ARGSXNGRWNUSLY-UHFFFAOYSA-N	237.024	-1.853	30	50	BAEA	
CN1CC(=O)OB(c2cccnc2)OC(=O)C1	170162762	QJEDFNBMCXNWRT-UHFFFAOYSA-N	234.020	-1.191	30	50	BAEA	
COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	15987659	KCWZGJVSDFYRIX-YFKPBYRVSA-N	233.228	-1.637	30	50	BAEA	biogenic,investigational
O=C1C2C(C(=O)N1O)C1C(=O)N(O)C(=O)C21	96029531	HONIHRUONDEYHT-UHFFFAOYSA-N	226.144	-2.019	30	50	BAEA	in-vitro
C=CCNC(=O)[C@@H](O)[C@H](O)C(=O)NCC=C	1728346	ZRKLEAHGBNDKHM-YUMQZZPRSA-N	228.248	-1.687	30	50	BAEA	biogenic,in-vitro
C/C(=N\CCO)c1c(O)[nH]c(=O)[nH]c1=O	110177524	NFEQVKXHGQFTDD-RUDMXATFSA-N	213.193	-1.430	30	50	BAEA	
C=CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	8700293	NIFLCEUASFWSRL-KAMPLNKDSA-N	248.275	-1.231	30	50	BAEA	in-vitro
NC(N)=N/N=C\[C@H](O)[C@H](O)[C@H](O)CO	253393409	VZOXDEQSHCNUSR-QOCFHPKLSA-N	206.202	-3.679	30	50	BAEA	
C=CCNC(=O)[C@H](O)[C@@H](O)C(=O)NCC=C	1728347	ZRKLEAHGBNDKHM-HTQZYQBOSA-N	228.248	-1.687	30	50	BAEA	biogenic,in-vitro
COC(=O)[C@@H]1OS(=O)(=O)O[C@H]1C(=O)OC	1649500	YZPCWPMIVKWDOZ-QWWZWVQMSA-N	240.189	-1.639	30	50	BAEA	
N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2	84403475	IAWXTSMHXFRLQR-UHFFFAOYSA-N	230.139	-1.228	30	50	BAEA	in-vivo
N#C[C@H](N)C(=O)NCCN1CCOCC1	43214543	VYRMLRBUWCWRPO-QMMMGPOBSA-N	212.253	-1.714	30	50	BAEA	in-vitro
O=C1N[C@@]2(O)C[C@@H]([C@H]3CO[C@H]2O3)[C@H]1[N+](=O)[O-]	247439712	WXPGMTQUBGOTCO-GXCXRAFBSA-N	230.176	-1.789	30	50	BAEA	
O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	1530556	PPQRONHOSHZGFQ-VPENINKCSA-N	230.109	-2.623	30	50	BAEA	biogenic,in-vitro
C#CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	110340447	DSKUDOWHGLWCBQ-QKCLAQEOSA-N	218.205	-2.564	30	50	BAEA	
S[C@@H]1B2BBBBBBBB[C@@]1(S)B2	169821078	ICJZDMRRLQWZRU-NHYDCYSISA-N	208.372	-5.744	30	50	BAEA	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	12953168	YPZMPEPLWKRVLD-RRNSMKEASA-N	210.182	-4.018	30	50	BAEA	in-vitro,metabolite
O=C[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	8551308	PPQRONHOSHZGFQ-VAYJURFESA-N	230.109	-2.623	30	50	BAEA	biogenic,in-vitro
CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	4523240	MBLBDJOUHNCFQT-FKSUSPILSA-N	221.209	-3.235	30	50	BAEA	in-vitro
Nc1nnnn1/N=C/C=N/n1nnnc1N	12342731	BUYLLRFQVBYHCW-FACPPWRESA-N	222.176	-2.808	30	50	BAEA	
CNC(=NCCC[C@@H](N)C(=O)O)NC	6452004	HVPFXCBJHIIJGS-ZCFIWIBFSA-N	202.258	-1.027	30	50	BAEA	biogenic
NC(=O)C1(C(N)=O)O[C@H]1c1cccnc1	436660	NXBXKUKQPTVARI-LURJTMIESA-N	207.189	-1.138	30	50	BAEA	
NC(N)=N/N=C\[C@H](O)[C@@H](O)[C@@H](O)CO	230138361	VZOXDEQSHCNUSR-TXLOLMANSA-N	206.202	-3.679	30	50	BAEA	
CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	145136605	MBLBDJOUHNCFQT-VGRMVHKJSA-N	221.209	-3.235	30	50	BAEA	
Cc1nn(CC(=O)O)c(C)[n+]1CC(=O)O	66324323	YVNHSBGUKWKREJ-UHFFFAOYSA-O	214.201	-1.043	30	50	BAEA	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	2508225	MBLBDJOUHNCFQT-OSMVPFSASA-N	221.209	-3.235	30	50	BAEA	in-vitro
C=CCNC(=O)[C@@H](O)[C@@H](O)C(=O)NCC=C	12363565	ZRKLEAHGBNDKHM-OCAPTIKFSA-N	228.248	-1.687	30	50	BAEA	biogenic,in-vitro
C=CCN1C(=O)C(=O)N(CCOCCO)C1=O	265445617	BIRAQGSAZLUFGX-UHFFFAOYSA-N	242.231	-1.028	30	50	BAEA	
COC(=O)[C@H](N)CCCN/C(N)=N\[N+](=O)[O-]	19594743	KCWZGJVSDFYRIX-RXMQYKEDSA-N	233.228	-1.637	30	50	BAEA	biogenic,in-vitro
C=CC[C@H](O)B1OC(=O)CN(C)CC(=O)O1	1875361755	WQNHAOFNYRFUQA-ZETCQYMHSA-N	227.025	-1.017	30	50	BAEA	
C#CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	138315226	DSKUDOWHGLWCBQ-DFTQBPQZSA-N	218.205	-2.564	30	50	BAEA	in-vitro
Cn1c(=O)c2c(nc(C#N)n2C)n(C)c1=O	454453	LYHFEJUGBVVGIC-UHFFFAOYSA-N	219.204	-1.158	30	50	BAEA