smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NC(=O)NC(=O)C[C@H]1SC(N/N=C2/CSC(=O)N2)=NC1=O	18043372	YNCBFINXNOSFCM-GSVOUGTGSA-N	330.351	-1.071	30	40	EAEB	
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4742787	ABPQKJRMXSXZGS-IZAKRJFXSA-N	342.304	-3.654	30	40	EAEB	
CS(=O)(=O)O[C@H]([C@H](O)CO)[C@H](OS(C)(=O)=O)[C@H](O)CO	104050924	VGFGPWKIJVCELG-WCTZXXKLSA-N	338.356	-3.618	30	40	EAEB	
Cn1c(=O)c2c(ncn2C[C@H](O)C/N=C2\CCCCN2)n(C)c1=O	91694	HZOOXBPNBYKHPH-SNVBAGLBSA-N	334.380	-1.033	30	40	EAEB	
CC(C)(O)[C@@H]1C[C@@]2(O)[C@@H](O1)[C@H]1O[C@]1(C[C@@H](O)C(C)(C)O)[C@@H](O)[C@H]2O	1772591048	CEYSWIPHFXGENU-RDCPNBLFSA-N	348.392	-1.959	30	40	EAEB	
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	38801837	ABPQKJRMXSXZGS-FFYSLRDZSA-N	342.304	-3.654	30	40	EAEB	
CC(=O)ON[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	169748281	IPRWOKVOZGKBHQ-UFGQHTETSA-N	348.312	-3.644	30	40	EAEB	
CN(C)C[C@H](OS(C)(=O)=O)[C@@H](CN(C)C)OS(C)(=O)=O	104053181	ZTWWKNFNUJZDQF-AOOOYVTPSA-N	332.444	-1.201	30	40	EAEB	
O=c1c2cc3c(=O)n(C[C@@H]4CO4)c(=O)c3cc2c(=O)n1C[C@H]1CO1	18056323	DCFMPVOLRQDQHW-OCAPTIKFSA-N	328.280	-1.290	30	40	EAEB	
CCOc1c(C#N)c2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5389748	RLXGZFZDCXKEDV-QPJVAMMUSA-N	335.320	-1.105	30	40	EAEB	
O=C1NC(N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1	31871627	IZFWHMMSFXMNEO-DJYZBBSYSA-N	334.332	-1.836	30	40	EAEB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(C)=O	4565667	GEFRURXRDANKCK-OEZYJKACSA-N	338.342	-1.122	30	40	EAEB	
NC(=O)C(=CNC(=S)N/N=C1/C(=O)Nc2ccccc21)C(N)=O	8651805	RYGYMHRGMCYGOV-UHFFFAOYSA-N	332.345	-1.339	30	40	EAEB	
N/C(=N\O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NO)c12	33913331	VDRNYDUPTSTUEE-VBKWPLKRSA-N	340.296	-2.062	30	40	EAEB	in-vitro
CN(C)/C=N\n1cnc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	104158928	AOBJKBCRNHLATM-DZBNAGANSA-N	338.324	-2.443	30	40	EAEB	
C[C@H]1C(=O)O[C@@H]2CCN3C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	61971800	HYJVJRUXRDRLNM-LIIRVNAYSA-N	341.360	-1.181	30	40	EAEB	
CS(=O)(=O)OCC(=O)NCCNC(=O)COS(C)(=O)=O	1615368	SYTRLSGUNFUNKL-UHFFFAOYSA-N	332.356	-2.829	30	40	EAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@@H](O)O[C@@H](CO)[C@H]2O)cc1	5664920	SEZGCVGCUSMQCH-CLPYTZEMSA-N	334.346	-1.500	30	40	EAEB	
CC1(C)[C@H](C(=O)ON2C(=O)CCC2=O)N2C(=O)C[C@@H]2S1(=O)=O	104350891	WBBPKVOLACDYDM-UWVGGRQHSA-N	330.318	-1.272	30	40	EAEB	
C=CCOC[C@H](O)Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	4317992	KTRLWNFYVXNBSM-SECBINFHSA-N	339.352	-1.609	30	40	EAEB	
Cc1ccc(S(=O)(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	4403308	FPUAZJWVYCDCTF-YJEKOBHPSA-N	348.377	-2.305	30	40	EAEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C	100091597	HRHKSTOGXBBQCB-VFWICMBZSA-N	348.359	-1.309	30	40	EAEB	investigational
O=[N+]([O-])c1ccc(O)c(/C=N\[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)c1	253578095	XWUXMGHMKBBAFM-BUDRZHSMSA-N	328.277	-1.481	30	40	EAEB	
CC(=O)O/N=C1C(=N/OC(C)=O)/c2c(no[n+]2[O-])-c2c/1no[n+]2[O-]	2275351	YMIGTBOTUDAVQM-CBIKUMSCSA-N	338.192	-1.856	30	40	EAEB	
COC(=O)CN(CCN1CCOCC1)S(=O)(=O)N(C)CCC#N	69703825	FISXSAVVTPEWNO-UHFFFAOYSA-N	348.425	-1.116	30	40	EAEB	
C=CCNC(=O)[C@H](C)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	69569141	HVKZGDXTZPZYLC-LBPRGKRZSA-N	336.392	-1.030	30	40	EAEB	
C[C@@H](NC(=O)[C@H](N)C[C@H](O)C(=O)O)[C@H](O)[C@@]12C[C@@H]1CC=CC2=O	67911840	SYGQXRLXOOXDRP-UWNSELRZSA-N	326.349	-1.450	30	40	EAEB	biogenic,in-vitro
O=C[C@@H](O)[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	5273534	AYRXSINWFIIFAE-UGLSMSMASA-N	342.297	-5.555	30	40	EAEB	
Cn1c(N2CCC[C@@H](N3CCNC3=O)C2)c(C#N)c(=O)n(C)c1=O	71830513	MWRMFUFLBFCECK-SNVBAGLBSA-N	332.364	-1.050	30	40	EAEB	
C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5742752	UBTOEGCOMHAXGV-WDJAARHKSA-N	333.340	-2.328	30	40	EAEB	in-man
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@H](O)[C@@H]2O)cc1	5664926	SEZGCVGCUSMQCH-YYHQMBLXSA-N	334.346	-1.500	30	40	EAEB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(C)=O	36378972	GEFRURXRDANKCK-WLRJLXCNSA-N	338.342	-1.122	30	40	EAEB	
O=C[C@H](O)[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	254074747	DKXNBNKWCZZMJT-SMLUKNQTSA-N	342.297	-5.555	30	40	EAEB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(C)=O	4565666	GEFRURXRDANKCK-CHHOWFRJSA-N	338.342	-1.122	30	40	EAEB	
CC(C)(O)[C@@H]1C[C@]2(O)[C@@H](O)[C@@H](O)[C@@]3(C[C@@H](O)C(C)(C)O)O[C@@H]3[C@@H]2O1	1772591051	CEYSWIPHFXGENU-VFLBFASZSA-N	348.392	-1.959	30	40	EAEB	
CN(C)/C=N/c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	101275450	WDAVDBAMSKZBEN-PZYHSTABSA-N	338.324	-2.048	30	40	EAEB	
N#Cc1cn(C2CN(C(=O)NC[C@H]3CC[C@@H](CO)O3)C2)c(=O)nc1O	527965847	NEWGRIRKOJQECM-NEPJUHHUSA-N	349.347	-1.073	30	40	EAEB	
CS(=O)(=O)OC[C@@H]1NC(=O)[C@@H](COS(C)(=O)=O)NC1=O	104190609	KOHLCFGYHMRHNS-OLQVQODUSA-N	330.340	-3.078	30	40	EAEB	
CC1=C(N)C(=O)C2=C(C1=O)N1C[C@H](N)[C@H](O)[C@]1(O)[C@@H]2COC(N)=O	100071299	NCAPSLPYOGBACO-SNEQGYDPSA-N	338.320	-2.958	30	40	EAEB	in-vitro
COCCNC(=O)C1=NO[C@@H](Cn2cc(C#N)c(=O)n(C)c2=O)C1	4091320	TVEWQLFYNXEOIX-SNVBAGLBSA-N	335.320	-1.674	30	40	EAEB	
COCCNC(=O)C[N+]12CC[N+](CC(=O)NCCOC)(CC1)CC2	3279509	VPLRITJVNPOEJX-UHFFFAOYSA-P	344.456	-1.828	30	40	EAEB	
NC(=S)NN=C1c2n[nH]nc2C(=NNC(N)=S)c2n[nH]nc21	3087693	NHNSEINFVIXPEA-UHFFFAOYSA-N	336.370	-2.593	30	40	EAEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(C)CC2)[C@H]1O	22922198	GKPSSTPMUOJNRK-XGFWRYKXSA-N	326.397	-1.428	30	40	EAEB	biogenic,in-vitro
CS(=O)(=O)OCC[C@H](COS(C)(=O)=O)OS(C)(=O)=O	2556940	YJIUOKPKBPEIMF-SSDOTTSWSA-N	340.397	-1.326	30	40	EAEB	
C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34943226	UBTOEGCOMHAXGV-TYGPFMNFSA-N	333.340	-2.328	30	40	EAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/Nc1ccccc1	4776828	MZZWEAPVHAPGEC-PJSICDOBSA-N	330.337	-2.758	30	40	EAEB	
C/C(=C\C[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H](O)[C@H]2O)CO	1772591707	LTQGCRJLFUTPOI-ZWCWVJLJSA-N	330.377	-1.152	30	40	EAEB	
[N-]=[N+]=Nc1ccc(C(=O)NC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	77272127	AMENESIYYZEZKA-BZNQNGANSA-N	340.292	-1.136	30	40	EAEB	in-vitro
O=C1[C@H]2[C@H](C(=O)N1/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]1C=C[C@H]2O1	104225940	ABPQKJRMXSXZGS-FZVAZINPSA-N	342.304	-3.654	30	40	EAEB	
N/C(COc1nc(N2CCOCC2)nc(N2CCOCC2)n1)=N/O	8868441	MYNKILIADWZBKQ-UHFFFAOYSA-N	339.356	-1.330	30	40	EAEB	
NC(=S)N/N=C\Cn1ccc(=O)n(C/C=N/NC(N)=S)c1=O	17377248	DHEFDNPLCJTGJR-XDUSUKGOSA-N	342.410	-2.352	30	40	EAEB	
N#C[C@@]1(C(=O)O)[C@H](O)[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	36503767	KCCJHDGRMJHRJW-IWLOWOCXSA-N	327.249	-3.257	30	40	EAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)COC)c1=O	6851370	GIDVXVRBNSLZMJ-NSHDSACASA-N	338.364	-1.305	30	40	EAEB	
CS(=O)(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)COS(C)(=O)=O	85431603	ODOISJJCWUVNDJ-KVFPUHGPSA-N	338.356	-3.618	30	40	EAEB	
CN(C)/C=N/n1cnc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	104158931	AOBJKBCRNHLATM-UWSCYKTNSA-N	338.324	-2.443	30	40	EAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](CO)O[C@H](O)[C@@H]2O)cc1	5664929	SEZGCVGCUSMQCH-WJTVCTBASA-N	334.346	-1.500	30	40	EAEB	
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	11680992	VDCRFBBZFHHYGT-ICQCTTRCSA-N	339.308	-2.734	30	40	EAEB	biogenic,in-vitro
COCCNC(=O)C1=NO[C@H](Cn2cc(C#N)c(=O)n(C)c2=O)C1	4091316	TVEWQLFYNXEOIX-JTQLQIEISA-N	335.320	-1.674	30	40	EAEB	
C#CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)O	4899742	VSFSOCUDQQNIRC-GUBZILKMSA-N	325.321	-1.628	30	40	EAEB	
C=C[C@H](CO)[C@H](CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31168423	LXZLWLTYJBHIOS-KXPQCWJOSA-N	336.381	-2.014	30	40	EAEB	biogenic,in-vitro
CC(C)=NNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5389849	OJWWZTVAPDQPMI-CIPNSKCISA-N	337.340	-1.172	30	40	EAEB	
O=[N+]([O-])c1ccc(O)c(/C=N\[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O)c1	253578097	XWUXMGHMKBBAFM-ZEGMBKQMSA-N	328.277	-1.481	30	40	EAEB	
Cn1c(NC2CCN(S(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	22240001	BYGOPHSHNMPBIT-UHFFFAOYSA-N	341.393	-1.208	30	40	EAEB	
C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5742753	UBTOEGCOMHAXGV-XHOXEXDGSA-N	333.340	-2.328	30	40	EAEB	in-man
O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	2565886	LCZWUBFBAXMJHL-LURJTMIESA-N	346.273	-2.225	30	40	EAEB	
N#C[C@@]1(C(=O)O)[C@H](O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	229910054	KCCJHDGRMJHRJW-GXIXWSSHSA-N	327.249	-3.257	30	40	EAEB	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc1ccc([N+](=O)[O-])c2nonc12	31476135	DEPMSUUWSGUYKQ-IWXIMVSXSA-N	342.264	-1.815	30	40	EAEB	
O=C[C@H](O)[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	100497039	AYRXSINWFIIFAE-LUIKRPFKSA-N	342.297	-5.555	30	40	EAEB	
Cc1ccc([S@@](=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	8627859	LJTSWVTZNNSXPT-NPCPDHRYSA-N	332.378	-1.971	30	40	EAEB	
Cn1c(N2CCC(N3CCNC3=O)CC2)c(C#N)c(=O)n(C)c1=O	52486921	ZJAKNVNEJJUPQZ-UHFFFAOYSA-N	332.364	-1.050	30	40	EAEB	
CC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N	29551048	ARAIBEBZBOPLMB-JDHIKQJOSA-N	332.313	-3.786	30	40	EAEB	
CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)OS(C)(=O)=O	2559339	YJIUOKPKBPEIMF-ZETCQYMHSA-N	340.397	-1.326	30	40	EAEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(N)=O)n(C)c1=O	10387067	OTAXHAZHLXBFSS-UHFFFAOYSA-N	331.336	-1.236	30	40	EAEB	
C/C(=C\C[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H](O)[C@H]2O)CO	1772591705	LTQGCRJLFUTPOI-OPMSRWJFSA-N	330.377	-1.152	30	40	EAEB	
C=CCOc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	44019136	RQUVSNGNEJMOBE-IOSLPCCCSA-N	339.308	-2.122	30	40	EAEB	in-vitro
CC1(C)CC(=O)C=C(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1CO	299817850	XBRXLXOCHNGHBC-PEZGRIKUSA-N	346.376	-1.663	30	40	EAEB	biogenic,in-vitro
CNC(=O)CN1CCC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CC1	25579942	WGNPTBRNEWHRDO-UHFFFAOYSA-N	334.380	-1.422	30	40	EAEB	
C[C@H](NC(=O)[C@H](N)C[C@H](O)C(=O)O)[C@@H](O)[C@@]12C[C@@H]1CC=CC2=O	67911842	SYGQXRLXOOXDRP-IWULYNHJSA-N	326.349	-1.450	30	40	EAEB	biogenic,in-vitro
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccccc1	4776827	MZZWEAPVHAPGEC-HUBYIOKRSA-N	330.337	-2.758	30	40	EAEB	
O=C[C@H](O)[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	13548007	AYRXSINWFIIFAE-PWULBXLISA-N	342.297	-5.555	30	40	EAEB	
Cn1c(N2CCN(CC(=O)NC3CC3)CC2)c(C#N)c(=O)n(C)c1=O	14138142	JTNLTRJFTYXPJJ-UHFFFAOYSA-N	346.391	-1.644	30	40	EAEB	
CS(=O)(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(C)(=O)=O	85431608	ODOISJJCWUVNDJ-ULAWRXDQSA-N	338.356	-3.618	30	40	EAEB	
CC1=C(N)C(=O)C2=C(C1=O)N1C[C@H]3[C@H](N3C)[C@]1(O)[C@@H]2COC(N)=O	100450283	JHIATKDBEBOOCO-NTMSUYENSA-N	334.332	-1.963	30	40	EAEB	
CS(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COS(C)(=O)=O	85431607	ODOISJJCWUVNDJ-XUTVFYLZSA-N	338.356	-3.618	30	40	EAEB	
C=CCNC(=O)[C@@H](C)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	69569144	HVKZGDXTZPZYLC-GFCCVEGCSA-N	336.392	-1.030	30	40	EAEB	
O=C(O)CCC#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	72320052	BAGGOTACEXSWCA-YMILTQATSA-N	342.344	-1.545	30	40	EAEB	biogenic,in-vitro
O=C[C@@H](O)[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	2060999557	AYRXSINWFIIFAE-WJMURCOYSA-N	342.297	-5.555	30	40	EAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCNC2=O)c1=O	12620461	UIMRTALBDWYPPS-UHFFFAOYSA-N	335.320	-1.905	30	40	EAEB	
Cn1c(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc(=O)n(C)c1=O	40479313	SMZOWUIDUVYDKD-UHFFFAOYSA-N	329.316	-1.726	30	40	EAEB	
C=CCOC[C@@H](O)Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	4317991	KTRLWNFYVXNBSM-VIFPVBQESA-N	339.352	-1.609	30	40	EAEB	
C[C@H](NC(=O)[C@H](N)C[C@H](O)C(=O)O)[C@H](O)[C@]12C[C@@H]1CC=CC2=O	106611510	SYGQXRLXOOXDRP-PIJXYTHESA-N	326.349	-1.450	30	40	EAEB	biogenic,in-vitro
O=C(NC1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	79016957	SMOBCLHAZXOKDQ-UWVGGRQHSA-N	348.381	-1.142	30	40	EAEB	
CNC(=O)c1nc[nH]c1N/N=C(\C(=O)N1CCOCC1)C(N)=S	8694886	ZUUBSKIBMOTWPF-IDUWFGFVSA-N	339.381	-1.318	30	40	EAEB	
Cn1c(N2CCCN(S(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	22760817	FXAJSBUNCOIOSQ-UHFFFAOYSA-N	341.393	-1.573	30	40	EAEB	
O=C[C@@H](O)[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	254074749	DKXNBNKWCZZMJT-USVQFWJSSA-N	342.297	-5.555	30	40	EAEB	
O=S(=O)(O)O[C@@H](CO)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	13836790	SOWRVDSZMRPKRG-PUNFOFBGSA-O	335.376	-3.758	30	40	EAEB	in-vivo
O=C[C@@H](O)[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	4536515	DKXNBNKWCZZMJT-AVKVNHHUSA-N	342.297	-5.555	30	40	EAEB	
O=C[C@H](O)[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	254074744	DKXNBNKWCZZMJT-QOQITSPYSA-N	342.297	-5.555	30	40	EAEB	
CN(C)C[C@H](OS(C)(=O)=O)[C@H](CN(C)C)OS(C)(=O)=O	1730514	ZTWWKNFNUJZDQF-UWVGGRQHSA-N	332.444	-1.201	30	40	EAEB	
C=CCn1c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27108674	VDCRFBBZFHHYGT-FCKMSMMTSA-N	339.308	-2.734	30	40	EAEB	
CC1(C)[C@@H](C(=O)ON2C(=O)CCC2=O)N2C(=O)C[C@H]2S1(=O)=O	104350904	WBBPKVOLACDYDM-NXEZZACHSA-N	330.318	-1.272	30	40	EAEB	
O=C(NC1CCNCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	79016947	SMOBCLHAZXOKDQ-VHSXEESVSA-N	348.381	-1.142	30	40	EAEB	in-man
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)COC)c1=O	6851371	GIDVXVRBNSLZMJ-LLVKDONJSA-N	338.364	-1.305	30	40	EAEB	
C=CCNC(=O)CN1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	22373974	LXAFRGYFPJPDMD-UHFFFAOYSA-N	335.408	-1.496	30	40	EAEB	
NC(=S)N/N=C\Cn1c(=O)ccn(C/C=N/NC(N)=S)c1=O	17377246	DHEFDNPLCJTGJR-YOJFEVEQSA-N	342.410	-2.352	30	40	EAEB	
C[C@H]1C(=O)O[C@H]2CCN3C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	61971802	HYJVJRUXRDRLNM-WKNJGTBNSA-N	341.360	-1.181	30	40	EAEB	
C/C(=C\C[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H](O)[C@@H]2O)CO	1772591704	LTQGCRJLFUTPOI-MBCBIAFHSA-N	330.377	-1.152	30	40	EAEB	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N[C@@H]1CS(=O)(=O)C[C@H]1O	13637874	AVBPWKMARKQPKB-NXEZZACHSA-N	340.317	-1.002	30	40	EAEB	
CN(CCO)C1=C(N2CC2)C(=O)C(N(C)CCO)=C(N2CC2)C1=O	100969355	ZWJVEPYNBXQEFJ-UHFFFAOYSA-N	336.392	-1.959	30	40	EAEB	
CS(=O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O	4743676	BTKGHPTZOTWCEF-NDKCEZKHSA-N	348.373	-1.013	30	40	EAEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]1C=C[C@H]2O1	104225938	ABPQKJRMXSXZGS-JXSRCTDOSA-N	342.304	-3.654	30	40	EAEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@H]12	1634260	NWIBSHFKIJFRCO-KKWSFQORSA-N	334.332	-1.651	30	40	EAEB	
O=C(CCN1C(=O)C=CC1=O)NCCC(=O)ON1C(=O)CCC1=O	143073417	OXBWYBQHQLKBDH-UHFFFAOYSA-N	337.288	-1.585	30	40	EAEB	
CS(=O)(=O)O[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O	4743674	BTKGHPTZOTWCEF-VJTDZRGJSA-N	348.373	-1.013	30	40	EAEB	
N#Cc1nn(-c2ccccc2-c2n[nH]c(=O)[nH]c2=O)c(=O)[nH]c1=O	16450562	UEXOSVXTQBRIQX-UHFFFAOYSA-N	325.244	-1.769	30	40	EAEB	
C=C[C@H](CO)[C@@H](CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31168419	LXZLWLTYJBHIOS-UCGZNOEMSA-N	336.381	-2.014	30	40	EAEB	biogenic,in-vitro
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(C(N)=O)C(N)=O	46456308	DKOFRIMVPXTBRJ-UHFFFAOYSA-N	343.347	-1.394	30	40	EAEB	
CN(C)C[C@@H](OS(C)(=O)=O)[C@@H](CN(C)C)OS(C)(=O)=O	104053188	ZTWWKNFNUJZDQF-NXEZZACHSA-N	332.444	-1.201	30	40	EAEB	
[N-]=[N+]=Nc1ccc(C(=O)NC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1	33683073	AMENESIYYZEZKA-VGDATSSVSA-N	340.292	-1.136	30	40	EAEB	
O=C[C@H](O)[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	31392728	DKXNBNKWCZZMJT-ZYAMEUKBSA-N	342.297	-5.555	30	40	EAEB	in-vitro
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	22047920	VDCRFBBZFHHYGT-LEIICMHDSA-N	339.308	-2.734	30	40	EAEB	biogenic,in-vitro
CCOc1c(C#N)c2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5389749	RLXGZFZDCXKEDV-GQYFUAMRSA-N	335.320	-1.105	30	40	EAEB	
O=C1NC(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C/c1ccccc1	8665857	IZFWHMMSFXMNEO-SPFCGWQLSA-N	334.332	-1.836	30	40	EAEB	
NC(=S)N/N=C\Cn1ccc(=O)n(C/C=N\NC(N)=S)c1=O	4921546	DHEFDNPLCJTGJR-JAIUMMMNSA-N	342.410	-2.352	30	40	EAEB	
Cn1c(N2CCC[C@H](N3CCNC3=O)C2)c(C#N)c(=O)n(C)c1=O	71830512	MWRMFUFLBFCECK-JTQLQIEISA-N	332.364	-1.050	30	40	EAEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H](CO)[C@H]2O)cc1	5664924	SEZGCVGCUSMQCH-QWQWKMKNSA-N	334.346	-1.500	30	40	EAEB	
CC1=C(N)C(=O)C2=C(C1=O)N1C[C@H](N)[C@@H](O)[C@]1(O)[C@@H]2COC(N)=O	100071302	NCAPSLPYOGBACO-RARJHBBOSA-N	338.320	-2.958	30	40	EAEB	in-vitro
CO[C@@]12[C@H](COC(N)=O)[C@H]3C(=O)C(N)=C(C)C(=O)[C@@]34N3[C@@H](CN14)[C@H]32	206557630	ZOVLGAUVYBEUSN-ANDSBRHOSA-N	334.332	-1.867	30	40	EAEB	
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)[C@H](O)CO	31392968	YGEHCIVVZVBCLE-CRLSIFLLSA-N	342.297	-5.555	30	40	EAEB	
Cc1ccc([S@@](=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	5081638	LJTSWVTZNNSXPT-VYLWKFAISA-N	332.378	-1.971	30	40	EAEB	
CCOc1c(C#N)c2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5389747	RLXGZFZDCXKEDV-MWMDWWONSA-N	335.320	-1.105	30	40	EAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CCN2C(=O)C=CC2=O)c1=O	4745096	RNDMQWNDPFRNDG-UHFFFAOYSA-N	332.316	-1.531	30	40	EAEB	
C/C(NCCNC(=O)c1nnc(N)[nH]1)=C1/C(=O)NC(=O)SC1=O	101152015	UWJLCQLCQGOZIF-SNAWJCMRSA-N	339.337	-1.510	30	40	EAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)/C=N/Nc1ccccc1	4776826	MZZWEAPVHAPGEC-RWIGMWMHSA-N	330.337	-2.758	30	40	EAEB	
CCOc1c(C#N)c2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5389746	RLXGZFZDCXKEDV-SRXVSCBRSA-N	335.320	-1.105	30	40	EAEB	
[N-]=[N+]=Nc1ccc(C(=O)NC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1	33683072	AMENESIYYZEZKA-CFDXXZMTSA-N	340.292	-1.136	30	40	EAEB	
NC(=O)NC(=O)C[C@H]1S/C(=N/N=C2\NC(=O)CS2)NC1=O	13135557	KKAFGBOCPZEQLQ-GSVOUGTGSA-N	330.351	-1.707	30	40	EAEB	
Cc1ccc([S@](=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	5081640	LJTSWVTZNNSXPT-JZMHHRPDSA-N	332.378	-1.971	30	40	EAEB	
N#C[C@]1(C(=O)O)[C@H](O)[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	17208658	KCCJHDGRMJHRJW-BOKUZIIVSA-N	327.249	-3.257	30	40	EAEB	
O=C[C@@H](O)[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	4556764	DKXNBNKWCZZMJT-LQNMVRCRSA-N	342.297	-5.555	30	40	EAEB	
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)[C@H](O)CO	105432500	PZDOWFGHCNHPQD-IJVVWVSMSA-N	342.297	-5.555	30	40	EAEB	
CS(=O)(=O)O[C@H]([C@@H](O)CO)[C@H](OS(C)(=O)=O)[C@H](O)CO	104050936	VGFGPWKIJVCELG-ULAWRXDQSA-N	338.356	-3.618	30	40	EAEB	
CC(C)(O)[C@@H]1C[C@@]2(O)[C@@H](O1)[C@H]1O[C@]1(C[C@@H](O)C(C)(C)O)[C@H](O)[C@H]2O	1772591049	CEYSWIPHFXGENU-RIQUNXIRSA-N	348.392	-1.959	30	40	EAEB	
NC(=S)N/N=C/Cn1ccc(=O)n(C/C=N/NC(N)=S)c1=O	17013786	DHEFDNPLCJTGJR-BEMXLOBJSA-N	342.410	-2.352	30	40	EAEB	
C[C@@H]1O[C@@H](O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1O	1570006792	AFULSFOTVQHZDG-PKSPIBJZSA-N	326.298	-4.527	30	40	EAEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N(C)CCN(C)C)[C@H]1O	20463975	JYDOHZBBRDBDAY-XGFWRYKXSA-N	328.413	-1.182	30	40	EAEB	biogenic,in-vitro
CS(=O)(=O)O[C@@H]([C@@H](O)CO)[C@H](OS(C)(=O)=O)[C@H](O)CO	104050930	VGFGPWKIJVCELG-KVFPUHGPSA-N	338.356	-3.618	30	40	EAEB	
O=[N+]([O-])c1ccc(O)c(/C=N\[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)c1	253578096	XWUXMGHMKBBAFM-KFYBUAHASA-N	328.277	-1.481	30	40	EAEB	
O=c1c2cc3c(=O)n(C[C@H]4CO4)c(=O)c3cc2c(=O)n1C[C@H]1CO1	158297	DCFMPVOLRQDQHW-YUMQZZPRSA-N	328.280	-1.290	30	40	EAEB	
CO[C@@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@@H]2COC(N)=O	100006731	NWIBSHFKIJFRCO-ZZGMRGBVSA-N	334.332	-1.651	30	40	EAEB	in-vitro
Cn1c(=O)c2c(ncn2C[C@@H](O)C/N=C2\CCCCN2)n(C)c1=O	91707	HZOOXBPNBYKHPH-JTQLQIEISA-N	334.380	-1.033	30	40	EAEB	
CS(=O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O	4743672	BTKGHPTZOTWCEF-ZSLBOAEBSA-N	348.373	-1.013	30	40	EAEB	
O=C[C@@H](O)[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	5273532	AYRXSINWFIIFAE-MVDPODNESA-N	342.297	-5.555	30	40	EAEB	
CC(C)=NNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5389847	OJWWZTVAPDQPMI-YWZCALJYSA-N	337.340	-1.172	30	40	EAEB	
COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO	16189558	AWZZFVOYACHGNR-QCDIDDLFSA-N	343.292	-1.389	30	40	EAEB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(C)=O	36378970	GEFRURXRDANKCK-LRPJSKTQSA-N	338.342	-1.122	30	40	EAEB	
Cn1c(N2CCN(S(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	44893371	ILKFGPQIMHBJBC-UHFFFAOYSA-N	327.366	-1.963	30	40	EAEB	
CNC(=O)c1[nH]cnc1NN=C(C(=O)N1CCOCC1)C(N)=S	3766772	ZUUBSKIBMOTWPF-UHFFFAOYSA-N	339.381	-1.318	30	40	EAEB	
C=C[C@@H](CO)[C@H](CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31168431	LXZLWLTYJBHIOS-CJJZWMLWSA-N	336.381	-2.014	30	40	EAEB	biogenic,in-vitro
CC1(C)[C@@H](C(=O)ON2C(=O)CCC2=O)N2C(=O)C[C@@H]2S1(=O)=O	104350895	WBBPKVOLACDYDM-VHSXEESVSA-N	330.318	-1.272	30	40	EAEB	
O=C[C@@H](O)[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	4403391	AYRXSINWFIIFAE-SZKHKRPFSA-N	342.297	-5.555	30	40	EAEB	
O=[N+]([O-])c1ccc(O)c(/C=N\[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1	16385649	XWUXMGHMKBBAFM-VVINSQQGSA-N	328.277	-1.481	30	40	EAEB	
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	44699054	VDCRFBBZFHHYGT-GZCUOZMLSA-N	339.308	-2.734	30	40	EAEB	in-vitro
Cc1ccc([S@](=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	8627860	LJTSWVTZNNSXPT-ZUXVWSRLSA-N	332.378	-1.971	30	40	EAEB	
C/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34943224	UBTOEGCOMHAXGV-ZFOQCJLHSA-N	333.340	-2.328	30	40	EAEB	
CC(C)=NNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5389848	OJWWZTVAPDQPMI-YLJFRXORSA-N	337.340	-1.172	30	40	EAEB	
C=CCn1c(N2CCN(CC(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952556	KJMCWDPAPLEGGP-UHFFFAOYSA-N	347.379	-1.783	30	40	EAEB	
C[C@@H](NC(=O)[C@H](N)C[C@H](O)C(=O)O)[C@@H](O)[C@@]12C[C@@H]1CC=CC2=O	67911843	SYGQXRLXOOXDRP-ACWRPMIZSA-N	326.349	-1.450	30	40	EAEB	biogenic,in-vitro
CO[C@@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@@H]2COC(N)=O	1530537	NWIBSHFKIJFRCO-OHZLHSDZSA-N	334.332	-1.651	30	40	EAEB	in-vitro
CC(C)=NNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5389850	OJWWZTVAPDQPMI-UKHPNBTGSA-N	337.340	-1.172	30	40	EAEB	
CN(C)C(=O)CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	14140777	NYEDLSZMXSKXGE-UHFFFAOYSA-N	334.380	-1.834	30	40	EAEB	
CS(=O)(=O)O[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O	4743671	BTKGHPTZOTWCEF-MRTXSQPYSA-N	348.373	-1.013	30	40	EAEB	
O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	76945297	LCZWUBFBAXMJHL-ZCFIWIBFSA-N	346.273	-2.225	30	40	EAEB	
CS(=O)(=O)O[C@@H]([C@H](O)CO)[C@H](OS(C)(=O)=O)[C@H](O)CO	104050920	VGFGPWKIJVCELG-XUTVFYLZSA-N	338.356	-3.618	30	40	EAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)/C=N/Nc1ccccc1	4776825	MZZWEAPVHAPGEC-MFRNUSRDSA-N	330.337	-2.758	30	40	EAEB	
CC(C)=NNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	9008779	OJWWZTVAPDQPMI-WOUKDFQISA-N	337.340	-1.172	30	40	EAEB	biogenic
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N[C@H]1CS(=O)(=O)C[C@H]1O	13637868	AVBPWKMARKQPKB-VHSXEESVSA-N	340.317	-1.002	30	40	EAEB	
C=C[C@@H](CO)[C@@H](CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31168427	LXZLWLTYJBHIOS-CLYJXRMCSA-N	336.381	-2.014	30	40	EAEB	biogenic,in-vitro
C[C@H](NC(=O)[C@H](N)C[C@H](O)C(=O)O)[C@H](O)[C@]12C[C@H]1CC=CC2=O	253389937	SYGQXRLXOOXDRP-IHXMKVFCSA-N	326.349	-1.450	30	40	EAEB	biogenic,in-vitro
C[C@@H]1C(=O)O[C@@H]2CCN3C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	61971799	HYJVJRUXRDRLNM-FIMWVWONSA-N	341.360	-1.181	30	40	EAEB	
O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O	30729629	OUSLYTBGQGKTME-PUOUXSMHSA-N	343.288	-2.056	30	40	EAEB	biogenic,in-vitro
O=C[C@@H](O)[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	4536504	DKXNBNKWCZZMJT-PZCBWYSVSA-N	342.297	-5.555	30	40	EAEB	
Cc1ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	5086104	FPUAZJWVYCDCTF-INVPXBSBSA-N	348.377	-2.305	30	40	EAEB	
NCCCC[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)/N=C(\O)CN)C(=O)O	39817543	MVORZMQFXBLMHM-WDEREUQCSA-N	340.384	-1.066	30	40	EAEB	in-man
CCn1c(N/N=C2/C(=O)NC(=O)N=C2O)nc2c1c(=O)[nH]c(=O)n2C	16956175	XYQRZFVUKVQRCH-UHFFFAOYSA-N	348.279	-1.583	30	40	EAEB	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cnn(CC)c2)CC1	583652228	QPVHRELHFWYIJS-UHFFFAOYSA-N	339.421	-1.041	30	40	EAEB	
O=C1CC(=O)N(OC(=O)[C@H](O)[C@@H](O)C(=O)ON2C(=O)CCC2=O)C1	100353621	XJDYOZKKTWBGMQ-NXEZZACHSA-N	344.232	-3.425	30	40	EAEB	
O=S(=O)(O)O[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	13836791	SOWRVDSZMRPKRG-YRPOCYRVSA-O	335.376	-3.758	30	40	EAEB	in-vivo
CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@](C#N)(C(N)=O)[C@H]1OC	6304573	OZCYJMSSJKJYEH-JLDUMIBSSA-N	344.320	-1.137	30	40	EAEB	
N#C[C@@]1(C(=O)O)[C@H](O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O	229910046	KCCJHDGRMJHRJW-PXYVEVNBSA-N	327.249	-3.257	30	40	EAEB	
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)[C@H](O)CO	100885515	YGEHCIVVZVBCLE-NIKVEEOSSA-N	342.297	-5.555	30	40	EAEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@@H]12	100028800	NWIBSHFKIJFRCO-RLIASNNHSA-N	334.332	-1.651	30	40	EAEB	
Cn1c(N2CCC(NS(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	12813503	KJDUGWDOKIKQTH-UHFFFAOYSA-N	341.393	-1.526	30	40	EAEB	
CS(=O)(=O)OC[C@H]1NC(=O)[C@@H](COS(C)(=O)=O)NC1=O	1559220	KOHLCFGYHMRHNS-PHDIDXHHSA-N	330.340	-3.078	30	40	EAEB	
O=C1CC(=O)N(OC(=O)[C@@H](O)[C@H](O)C(=O)ON2C(=O)CCC2=O)C1	100353618	XJDYOZKKTWBGMQ-UWVGGRQHSA-N	344.232	-3.425	30	40	EAEB	
O=C[C@@H](O)[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	5273533	AYRXSINWFIIFAE-YGFROIKYSA-N	342.297	-5.555	30	40	EAEB	
O=c1c2cc3c(=O)n(C[C@@H]4CO4)c(=O)c3cc2c(=O)n1C[C@@H]1CO1	158301	DCFMPVOLRQDQHW-HTQZYQBOSA-N	328.280	-1.290	30	40	EAEB	
C[C@H](NC(=O)[C@H](N)C[C@H](O)C(=O)O)[C@H](O)[C@@]12C[C@H]1CC=CC2=O	253389938	SYGQXRLXOOXDRP-IYMYGONMSA-N	326.349	-1.450	30	40	EAEB	biogenic,in-vitro
O=C1NC(=O)C(=Nc2nonc2N=C2C(=O)NC(=O)NC2=O)C(=O)N1	1854158	ITWPJIMUZAKXLX-UHFFFAOYSA-N	348.191	-3.053	30	40	EAEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	34268061	LSHLRMMRZJLPQY-LBELIVKGSA-N	334.346	-1.500	30	40	EAEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@H]12	149479889	NWIBSHFKIJFRCO-ZGSGBJAUSA-N	334.332	-1.651	30	40	EAEB	
CS(=O)(=O)OCC(=O)NCCCNC(=O)COS(C)(=O)=O	1689395	BTVYRBYOPRFFSB-UHFFFAOYSA-N	346.383	-2.439	30	40	EAEB	
[N-]=[N+]=Nc1ccc(C(=O)NC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	77272132	AMENESIYYZEZKA-HMUNZLOLSA-N	340.292	-1.136	30	40	EAEB	in-vitro
CC(C)(O)[C@@H]1C[C@]2(O)[C@@H](O)[C@H](O)[C@@]3(C[C@@H](O)C(C)(C)O)O[C@@H]3[C@@H]2O1	1772591050	CEYSWIPHFXGENU-RURFHGOKSA-N	348.392	-1.959	30	40	EAEB	
CC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3[C@H](N3C)[C@]1(O)[C@@H]2COC(N)=O	100450279	JHIATKDBEBOOCO-JQDRRVFNSA-N	334.332	-1.963	30	40	EAEB	
C[C@H]1O[C@H](OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)[C@@H](O)[C@@H](O)[C@@H]1O	2061000917	CPYCUQCIDSHOHI-LQNMVRCRSA-N	326.298	-4.527	30	40	EAEB	
C=C1C[C@@H](C)O[C@H]2O[C@@H]3[C@@H](O)[C@H](NC)[C@H](O)[C@H](NC)[C@H]3O[C@@]12O	71404965	DWKDQRGLLPHQOI-CLQOTAMTSA-N	330.381	-1.939	30	40	EAEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C	100302272	HRHKSTOGXBBQCB-SOAOXHRFSA-N	348.359	-1.309	30	40	EAEB	in-vitro
CCOC(=O)C(Cc1c[nH]c(=O)[nH]c1=O)(C(=O)OCC)[N+](=O)[O-]	1562213	WFXSESHQUVHIIH-UHFFFAOYSA-N	329.265	-1.253	30	40	EAEB	
C[C@@H]1O[C@@H](O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	5752254	BQEBASLZIGFWEU-YMKBBEOCSA-N	326.298	-4.527	30	40	EAEB	
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)[C@H](O)CO	31393612	YGEHCIVVZVBCLE-FSYGUOKUSA-N	342.297	-5.555	30	40	EAEB	
C[C@@H]1C(=O)O[C@H]2CCN3C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	61971801	HYJVJRUXRDRLNM-YPPWIFJPSA-N	341.360	-1.181	30	40	EAEB	
CN(C)/C=N\n1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	104158919	AOBJKBCRNHLATM-LCRDZIHFSA-N	338.324	-2.443	30	40	EAEB	
COS(=O)(=O)CCN(CCOS(C)(=O)=O)S(C)(=O)=O	1687536	GGZNKNUCQNOHEJ-UHFFFAOYSA-N	339.413	-1.800	30	40	EAEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)NC(C(N)=O)C(N)=O)cc1	45063620	XVJNQKORGUZWGD-UHFFFAOYSA-N	338.345	-2.072	30	40	EAEB	
NC(=O)NC(=O)C[C@@H]1S/C(=N/N=C2\NC(=O)CS2)NC1=O	13135556	KKAFGBOCPZEQLQ-VKHMYHEASA-N	330.351	-1.707	30	40	EAEB	
O=C1CC(=O)N(OC(=O)[C@H](O)[C@H](O)C(=O)ON2C(=O)CCC2=O)C1	100353623	XJDYOZKKTWBGMQ-ZJUUUORDSA-N	344.232	-3.425	30	40	EAEB	
CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(C)(=O)=O	8214535	ODOISJJCWUVNDJ-WCTZXXKLSA-N	338.356	-3.618	30	40	EAEB	world
C/C(=C\C[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H](O)[C@@H]2O)CO	1772591706	LTQGCRJLFUTPOI-WMIOYXPKSA-N	330.377	-1.152	30	40	EAEB	
Cc1ccc(S(=O)(=O)N/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	5086105	FPUAZJWVYCDCTF-JOAKCNFUSA-N	348.377	-2.305	30	40	EAEB	
Cc1ccc(S(=O)(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	4403310	FPUAZJWVYCDCTF-YCPPLUKFSA-N	348.377	-2.305	30	40	EAEB	
O=C1NC(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1	8665856	IZFWHMMSFXMNEO-GKTCZDSSSA-N	334.332	-1.836	30	40	EAEB	
Cn1c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc(=O)n(C)c1=O	44908574	HLAIZWBWAFUUDK-UHFFFAOYSA-N	329.316	-1.338	30	40	EAEB	
N#Cc1ncn(CC(=O)NCCNC(=O)Cn2cnc(C#N)n2)n1	14143279	RXNUCNHFVCAAHJ-UHFFFAOYSA-N	328.296	-2.454	30	40	EAEB	
NC(=O)NC(=O)C[C@@H]1SC(N/N=C2/CSC(=O)N2)=NC1=O	15953217	YNCBFINXNOSFCM-VKHMYHEASA-N	330.351	-1.071	30	40	EAEB	
CC1(C)[C@H](C(=O)ON2C(=O)CCC2=O)N2C(=O)C[C@H]2S1(=O)=O	70704491	WBBPKVOLACDYDM-ZJUUUORDSA-N	330.318	-1.272	30	40	EAEB	biogenic
CCCNC(=O)CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	14159392	DLTPJNFKFUOYMR-UHFFFAOYSA-N	348.407	-1.396	30	40	EAEB	
C[C@H](NC(=O)[C@H](N)C[C@H](O)C(=O)O)[C@H](O)[C@@]12C[C@@H]1CC=CC2=O	67911837	SYGQXRLXOOXDRP-LRNGUSLPSA-N	326.349	-1.450	30	40	EAEB	biogenic,in-vitro
N#C[C@]1(C(=O)O)[C@H](O)[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O	24980922	KCCJHDGRMJHRJW-JFEMGPMLSA-N	327.249	-3.257	30	40	EAEB	
C[C@@H]1O[C@@H](O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O	12496935	BQEBASLZIGFWEU-YYXBYDBJSA-N	326.298	-4.527	30	40	EAEB	endogenous,in-man
CN(C)/C=N/n1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	104158921	AOBJKBCRNHLATM-XLLICRRZSA-N	338.324	-2.443	30	40	EAEB	
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)N/C1=C/c1ccccc1	5832161	IZFWHMMSFXMNEO-MRLJKINRSA-N	334.332	-1.836	30	40	EAEB	
N#C[C@@]1(C(=O)O)[C@H](O)[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O	36503769	KCCJHDGRMJHRJW-YHZLNDEXSA-N	327.249	-3.257	30	40	EAEB	
O=C[C@@H](O)[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	4536513	DKXNBNKWCZZMJT-YPONVQRYSA-N	342.297	-5.555	30	40	EAEB	
Cn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)[nH]c(=O)n2C	9329398	VKPTVOQEVHZWNJ-UHFFFAOYSA-N	334.252	-2.906	30	40	EAEB	
CS(=O)(=O)OC[C@@H]1NC(=O)[C@H](COS(C)(=O)=O)NC1=O	1559217	KOHLCFGYHMRHNS-WDSKDSINSA-N	330.340	-3.078	30	40	EAEB	
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N	31356855	ARAIBEBZBOPLMB-JSKNTUGKSA-N	332.313	-3.786	30	40	EAEB	biogenic
O=C1CC(=O)N(OC(=O)[C@@H](O)[C@@H](O)C(=O)ON2C(=O)CCC2=O)C1	100353614	XJDYOZKKTWBGMQ-VHSXEESVSA-N	344.232	-3.425	30	40	EAEB