smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1cc(NC(=O)[C@H]2CCC(N)=N2)cc1C(=O)/N=C/C=C(N)N	5783622	TUZMLDPJWIHNOC-NINDIBSOSA-N	317.353	-0.547	30	1	DBEF	in-vitro
CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CS)CC(=O)O	95559826	SLHBJWAKFWGTGR-RQJHMYQMSA-N	306.340	-0.897	30	1	DBEF	
C[n+]1ccn(CCNS(=O)(=O)C(F)(F)F)c1/C=N/O	28769918	BWKAXFNDWUTCRB-UHFFFAOYSA-O	301.270	-0.440	30	1	DBEF	
C/N=C/N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1	3972125	XNYYVUZDUJBMMK-SWOAKXMWSA-N	307.350	-0.083	30	1	DBEF	
O=C1C=C/C(=C\NNC(=S)NCCN2CCOCC2)C(O)=C1	15953004	JUNPXWOXKBWUPX-ZHACJKMWSA-N	324.406	-0.248	30	3	DBEF	
CC(C)(C)OC(=O)N1CC[C@H]2[C@H]1C(=O)N2OS(=O)(=O)O	36187710	FRMKQGWCIKABQF-BQBZGAKWSA-N	308.312	-0.059	30	1	DBEF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C(=C[C@H](O)[C@](C)(O)[C@@H]1O)C2=O	2356719974	MLOZPTTXVAPEPM-QJXWRWMASA-N	322.313	-0.341	30	1	DBEF	
COCC(=O)NC[C@@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@H]1O	2356287564	LQJWRBXHQCORRD-IJEWVQPXSA-N	319.361	-0.461	30	1	DBEF	
CCC(CC)C(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356742391	PRBPRCRNYPOLRX-ULHKAFAUSA-N	309.384	-0.257	30	1	DBEF	
CSCC[C@@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100387552	OQGMCJRIELLXLY-SSDOTTSWSA-N	305.404	-0.478	30	1	DBEF	endogenous,in-vitro
CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	102707084	FOSVASUXRCREGA-MIEXTVLGSA-N	310.350	-0.238	30	1	DBEF	
CCC(CC)C(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356742390	PRBPRCRNYPOLRX-LNGZZDABSA-N	309.384	-0.257	30	1	DBEF	
C[C@@H](CO)C[C@]1(C)OC(CC2(O)CC(=O)NC(=O)C2)=CC1=O	2356688723	KCVWUANWRXFBMQ-OTYXRUKQSA-N	311.334	-0.195	30	1	DBEF	
O=C(Nc1ccccc1)O/N=C1\O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	36323394	GPIOBIZYEXDBSE-YSUBWNFWSA-N	312.278	-0.978	30	1	DBEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(Cl)c3c(N)ncnc32)[C@@H]1O	1857768916	QXBJHLKMSCVVRS-SEBFSPHVSA-N	324.724	-0.718	30	1	DBEF	
CCCC#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	59588224	RYBYAHGLHFUNIV-IBEHDNSVSA-N	312.362	-0.610	30	1	DBEF	biogenic,in-vitro
COC1=CC(=CN/N=C(/N)c2nonc2N)C=C(OC)C1=O	13118505	XPUNGYJJJLNGPX-UHFFFAOYSA-N	306.282	-0.611	30	3	DBEF	
CC/C=C1/C=CC(=O)[C@@H](O)[C@]12C(=O)N(OC)[C@](C)(OC)[C@@H]2O	38781654	WLTPKEUARATQBE-WJTYUHCZSA-N	311.334	-0.064	30	1	DBEF	
CCCCCCCCCN[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	84604174	OECZZIOVEAKTMH-PMKSJIGOSA-N	304.431	-0.520	30	1	DBEF	
CC1=CC(=O)CC(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238734275	SCGSEQMMGAPFBT-PRFQISJJSA-N	316.350	-0.883	30	1	DBEF	
O=CC#Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	45389553	RFJYZMBFQAISRV-LBPRGKRZSA-N	310.265	-0.362	30	1	DBEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(C)cn2)[C@H]1O	2356409863	UYVQYGZXTCFJBS-BNDIWNMDSA-N	308.338	-0.298	30	1	DBEF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O	49019052	DPSMDHBIAAQXQL-UWVGGRQHSA-N	301.412	-0.077	30	1	DBEF	
C=CCNS(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O	61949587	SCDJLFXYSMZYSP-UHFFFAOYSA-N	315.351	-0.970	30	3	DBEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2C)[C@H]1O	2356295093	FPRAGSPXHRGUCD-BNDIWNMDSA-N	308.338	-0.298	30	1	DBEF	
CCCCCCCCCO[C@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	95552063	WKAQFLWIVFXKDW-UJOWSUJOSA-N	305.415	-0.093	30	1	DBEF	
O=C(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)NO	49776276	KKDHPYFAJKMIEM-UHFFFAOYSA-N	321.333	-0.045	30	1	DBEF	
C[C@H](O)[C@@H](N)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC=O	12504422	MRAAQGZJTBRUBQ-ATRXRJDZSA-N	303.318	-0.119	30	1	DBEF	in-vivo
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356560136	SUXVWSIPTXXPOZ-QKGCVVFFSA-N	312.318	-0.701	30	1	DBEF	
NC(N)=C/C=N/C(=O)c1cc(NC(=O)[C@@H]2CCC(N)=N2)c[nH]1	6091183	PPWJRIYYHYBQEA-YFQZBADGSA-N	303.326	-0.557	30	1	DBEF	in-vitro
C=C(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1SCC(C)=O	618016123	UFAWXRPUVSJORO-OUJBWJOFSA-N	312.395	-0.050	30	1	DBEF	
C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O	13518127	YNTPPOZAYYWSFD-SSDOTTSWSA-N	301.324	-0.298	30	1	DBEF	
CCO/N=C\[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	28635968	DQTJYKUUNJPXRM-NVEDQWJHSA-N	308.298	-0.950	30	1	DBEF	
CC(=O)C1=C[C@]2(C=C[C@@H]3[C@H](C(=O)O)CO[C@H](O)[C@H]32)O[C@]1(C)O	2356786005	YMLJQHCWBGQZEQ-XFBFUIGZSA-N	310.302	-0.169	30	1	DBEF	
C/C(=N\N=C(N)N)c1cc(/C(C)=N/NC(=N)N)c(C)nc1C	27316835	RWEOLGIZCXRHIQ-PQEHHWQQSA-N	303.374	-0.097	30	1	DBEF	
CC[C@@](C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)C)[C@H]1O	238761646	GRWCSLLBBXYPDI-TVQXOTEMSA-N	303.355	-0.072	30	1	DBEF	
N#Cc1c[nH]c2nc(N)nc(N3CCN(CCCO)CC3)c12	1772633964	QDJHFWLVJXMOGV-UHFFFAOYSA-N	301.354	-0.084	30	1	DBEF	
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N\C)N21	61942252	FGADAGZAGHUKHZ-UHKUEQQVSA-N	322.365	-0.845	30	3	DBEF	
Cc1cn([C@@H]2C[C@H](F)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	40662178	KIEUYYVPJIIRHO-CIUDSAMLSA-N	322.314	-0.553	30	1	DBEF	
O=c1nc(/N=C\N2CCOCC2)ccn1[C@H]1CC[C@H](CO)O1	53151328	SVXMBRJJAFLTTL-LOWOIUNESA-N	308.338	-0.095	30	1	DBEF	
C=C(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21	1539997	VQJJVNOCSGKMME-UHFFFAOYSA-N	315.226	-0.590	30	1	DBEF	
OC[C@H]1O[C@@H](O/N=C/CCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	28525466	ABBLAIBNIJWCET-DDAIIRPUSA-N	311.334	-0.579	30	1	DBEF	
NC1=NC(=O)/C(=N\Nc2ccc(SCC(=O)O)cc2)C(N)=N1	103755578	SBZPZVCBVHPNTJ-NVMNQCDNSA-N	320.334	-0.157	30	3	DBEF	
C=CCn1c(=O)n([C@@H]2CC[C@H](CO)C2)c2nc(N)[nH]c(=O)c21	27108920	UBHIHDHVZVOWEG-DTWKUNHWSA-N	305.338	-0.012	30	1	DBEF	
COC(=O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	28654812	LVPCDDSHBBKHBW-UHFFFAOYSA-N	322.298	-0.523	30	1	DBEF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(N)=O	13757528	JFOMYJFQUPYYBA-SRVKXCTJSA-N	313.398	-0.068	30	1	DBEF	
Cc1c(O)c(=O)[nH]c(=O)n1C1=C(Cl)C(=O)CC12OCCO2	82052858	BOUHLNSTSPEEIZ-UHFFFAOYSA-N	314.681	-0.326	30	1	DBEF	
NCc1cccc(NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])c1	13517982	PSBOGDNWXSYPPJ-NSHDSACASA-N	309.374	-0.239	30	1	DBEF	
Cc1cn([C@H]2C[C@@H](F)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	29398334	KIEUYYVPJIIRHO-IWSPIJDZSA-N	322.314	-0.553	30	1	DBEF	
COC1=CC=C/C(=C\NCCNC(=O)c2nonc2N)C1=O	104029796	VDEDOGCFYMYNEO-BQYQJAHWSA-N	305.294	-0.476	30	3	DBEF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N=[N+]=[N-])nc21	73140043	JQPSDULCBLMGGP-GITKWUPZSA-N	322.285	-0.648	30	1	DBEF	
C[S@@+](CCSCC[C@H](N)C(=O)O)CC[C@H](N)C(=O)O	95555997	XFEYVSMONWZSHZ-OWXODZSWSA-O	311.449	-0.428	30	1	DBEF	
CN(C)C(=N)/N=C(\N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]	299822284	PLYFXNAUYQEYAB-UHFFFAOYSA-N	314.327	-0.316	30	1	DBEF	
COCC(=O)NC[C@@H]1OC[C@H](NCc2cccc(C#N)c2)[C@H]1O	2356287565	LQJWRBXHQCORRD-OFQRWUPVSA-N	319.361	-0.461	30	1	DBEF	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H]1N[C@H]31	29552999	AVQKBCXTSUBBSU-RCOVLWMOSA-N	302.290	-0.278	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](O)[C@@H](O3)[C@H]2O)cc1	2356427269	USRJSECEWRFKMI-KVSVUVNWSA-N	316.331	-0.454	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@](C)(O)C1	2356456640	LWVJBIHQFDYBOY-ARFHVFGLSA-N	320.297	-0.047	30	1	DBEF	
CC(=O)N[C@H](CSC(CP(=O)(O)O)=NO)C(=O)O	2356797362	NVJITVZXLOOVCD-RXMQYKEDSA-N	300.229	-0.726	30	1	DBEF	
CSC[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](O)[C@@H]1O	1772594040	DHFMEJZASVQLSD-JJNLEZRASA-N	322.350	-0.738	30	1	DBEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1	14680019	SUXVWSIPTXXPOZ-AICCOOGYSA-N	312.318	-0.701	30	1	DBEF	endogenous,in-man
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2C)[C@H]1O	2356295096	FPRAGSPXHRGUCD-KVSVUVNWSA-N	308.338	-0.298	30	1	DBEF	
O=P(O)(O)C(O)(CC[S+]1CCCC1)P(=O)(O)O	28862220	IXKVYVPEIIZXKG-UHFFFAOYSA-O	307.221	-0.210	30	1	DBEF	
O=C(Nc1ccccc1)O/N=C1\O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	33375437	GPIOBIZYEXDBSE-HMGHKAQVSA-N	312.278	-0.978	30	1	DBEF	
COc1ccc(S(=O)(=O)N(CCO)CC(=O)NO)cc1	58650403	IVGHGMHNUBCTDC-UHFFFAOYSA-N	304.324	-0.816	30	1	DBEF	in-vitro
C[C@@H]1C(=O)C=C2[C@]13C[C@H](OC(=O)[C@H]3O)[C@@]1(O)C(=O)OC[C@@]21C	238742527	IUISDLCKJRHPNM-DFCSOUHVSA-N	308.286	-0.898	30	1	DBEF	
C#CC#CC=C=C[C@H](CCC(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	238757481	MRSUSMHOQKMYCF-IHMCXMLNSA-N	322.313	-0.977	30	1	DBEF	
CCCCC#Cc1c(C(N)=O)ncn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49785869	WVGYPKRWFWYUPC-OPQSFPLASA-N	323.349	-0.865	30	1	DBEF	
C=C(Cl)Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	28254305	NFKIJWPVYOJNMC-IVZWLZJFSA-N	302.714	-0.528	30	1	DBEF	
Cc1c(O)ccc2c1[C@@]1(COC(CO)=CC1=O)N[C@H](C(=O)O)C2	963547499	BOXNYJXDXOXHMO-ZBEGNZNMSA-N	319.313	-0.030	30	1	DBEF	
C#CCSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49244611	XBXUKPOCALYIGN-HMMKDHSLSA-N	321.362	-0.606	30	1	DBEF	
CC[C@]1(O)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	13555828	ZMKXQQMEYVOYEP-ZDUSSCGKSA-N	311.363	-0.206	30	1	DBEF	
COc1ccc(S(=O)(=O)N2CCNC[C@@H]2C(=O)NO)cc1	13801735	NDGWYSJFTMSGNY-LLVKDONJSA-N	315.351	-0.837	30	1	DBEF	
OC[C@@H]1O[C@@H](O/N=C/CCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	28525465	ABBLAIBNIJWCET-CMTJWVEXSA-N	311.334	-0.579	30	1	DBEF	
CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O	4134495	BKSBSWKRQZCHQR-CWPPHPDTSA-N	312.370	-0.269	30	1	DBEF	
N/C(=N\CCC[C@H](N)CNCCc1ccccc1N)N[N+](=O)[O-]	13517970	UUWMPNWLGHAODZ-LBPRGKRZSA-N	323.401	-0.396	30	1	DBEF	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NO)cc1	40954891	YESMHTZZRUQNPZ-KOLCDFICSA-N	300.336	-0.376	30	1	DBEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(SC)c12	103253239	WEBLFXIHRZNYFT-IDTAVKCVSA-N	321.358	-0.254	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](O)[C@@H](O3)[C@@H]2O)cc1	2356427268	USRJSECEWRFKMI-FHUSYTEZSA-N	316.331	-0.454	30	1	DBEF	
O=C(N[C@@H](CS)C(=O)NCCO[N+](=O)[O-])c1cccnc1	29312343	UAKHCGMPSBFLFA-VIFPVBQESA-N	314.323	-0.566	30	1	DBEF	
COc1ncnc2c1c(C#N)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28356438	PPFXSCPTCYXEAZ-UMGHXEBTSA-N	320.305	-0.687	30	1	DBEF	
CC[C@](C)(C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OC(C)C)[C@@H]1O	2356665925	GRWCSLLBBXYPDI-GUDWOMEESA-N	303.355	-0.072	30	1	DBEF	
C=C(C)[C@H]1[C@H](O)[C@H]2OC(=O)[C@@]34O[C@H]3C[C@](O)([C@@H]1C(=O)O)[C@@]24C	103566591	FMSCXBVRXBOZLV-DRUZPLIZSA-N	310.302	-0.542	30	1	DBEF	biogenic,in-vitro
C=CCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@H](O)[C@]1(C)O	169332440	JPGIAOBCYZRGFF-UBHSHLNASA-N	319.321	-0.283	30	1	DBEF	
COc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)NO)cc1	95563047	SVDBKWSQQMOYMC-VIFPVBQESA-N	318.307	-0.678	30	1	DBEF	
CCC=C1C=CC(=O)[C@H](O)[C@]12C(=O)N(OC)[C@@](C)(OC)[C@@H]2O	2356636138	WLTPKEUARATQBE-NZBPQXDJSA-N	311.334	-0.064	30	1	DBEF	
C[C@@H](Cn1cc[n+](C)c1/C=N/O)NS(=O)(=O)C(F)(F)F	28769351	BGCPTWHZKKQRKD-ZETCQYMHSA-O	315.297	-0.052	30	1	DBEF	
O=CCOCCOCCOCCOCCOCCOCCO	5828795	CTLLATPOKUEFSQ-UHFFFAOYSA-N	324.370	-0.723	30	1	DBEF	in-vitro
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@]1(C)OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C	85531549	QLGCGPWSJYRWNW-NFNSEEBRSA-N	324.329	-0.477	30	1	DBEF	biogenic,in-vitro
C/C(=N\NS(=O)(=O)c1ccccc1)C1C(=O)NC(=O)NC1=O	103238331	DYKXDUZZJAWDEW-VIZOYTHASA-N	324.318	-0.677	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)C1	1857559924	LWVJBIHQFDYBOY-XHSDSOJGSA-N	320.297	-0.047	30	1	DBEF	
CCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2	195506228	ATGBDFLYNQWXPP-QAIIKZMUSA-N	304.383	-0.042	30	1	DBEF	
N/C(=N\CCC[C@H](N)CNCc1cccc(N)c1)N[N+](=O)[O-]	13517964	HPZGEKFXSFKQQR-LBPRGKRZSA-N	309.374	-0.438	30	1	DBEF	
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@]34O[C@@H]3C[C@]2(O)[C@@]14C	100869283	RYEFFICCPKWYML-CSROUSLTSA-N	310.302	-0.867	30	1	DBEF	
NC1=C(C(=O)O)C(=O)C(Nc2c(O)cccc2C(=O)O)=CC1=O	1618128	JPUBBFHAUPOBIY-UHFFFAOYSA-N	318.241	-0.165	30	1	DBEF	
CCCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2	195506235	ATGBDFLYNQWXPP-ZYIYBEKCSA-N	304.383	-0.042	30	1	DBEF	
C=CCc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(O)c1	85809122	SUXVWSIPTXXPOZ-NJVJYBDUSA-N	312.318	-0.701	30	1	DBEF	in-man
N#Cc1c[nH]c2nc(N)nc(N3CCC(S(N)(=O)=O)CC3)c12	1772618038	WWYWTCGTQHTFSL-UHFFFAOYSA-N	321.366	-0.331	30	1	DBEF	
CCCC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356436380	KFFUYVAWZAAITH-LEOABGAYSA-N	310.346	-0.834	30	1	DBEF	
N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c2ncnc(N)c12	26947456	YWDDRZKXUXIVKR-IQEPQDSISA-N	316.281	-0.185	30	1	DBEF	
Cn1cc(NC(=O)[C@@H]2CCC(N)=N2)cc1C(=O)/N=C/C=C(N)N	5783620	TUZMLDPJWIHNOC-SHTSDUMZSA-N	317.353	-0.547	30	1	DBEF	in-vitro
C[C@@H]1CC/C(=N/Nc2nn[nH]n2)c2ncc(C(=O)O)c(=O)n21	40466062	AMOYXTMCUCKGGV-MQMMVLLVSA-N	304.270	-0.374	30	1	DBEF	
C[C@H]1C(=O)C=C2[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C	95914100	IUISDLCKJRHPNM-AWJRVBTJSA-N	308.286	-0.898	30	1	DBEF	biogenic,in-vitro
O=c1nc(/N=C\N2CCOCC2)ccn1[C@@H]1CC[C@H](CO)O1	53151327	SVXMBRJJAFLTTL-UQZAJDFTSA-N	308.338	-0.095	30	1	DBEF	
O=C(O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)C=CN1	35977888	QDMFUYYCINGUQS-UHFFFAOYSA-N	306.255	-0.140	30	1	DBEF	
CNc1nc(N=[N+]=[N-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34800837	CAQREKOGAXNCLL-KQYNXXCUSA-N	322.285	-0.579	30	1	DBEF	in-vivo
CCO/N=C\[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	28635971	DQTJYKUUNJPXRM-ZFYAWHBVSA-N	308.298	-0.950	30	1	DBEF	
NS(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(=O)O)cc1	29477617	BXMNIPASLBVUFS-QMMMGPOBSA-N	304.349	-0.553	30	1	DBEF	
CC(=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H]1O[C@@H]12)CO	2356347223	LIKBIUGHUYXDOH-UPQJPRDUSA-N	312.362	-0.107	30	1	DBEF	
NC1=Cc2nccc3cn([C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)c(c23)C1=O	2356654180	PZILCNZKSFYTDG-JUTUQKRISA-N	317.301	-0.856	30	1	DBEF	
NC(=S)N/N=C1\NCCN(Cc2ccc(Cl)nc2)C1=O	38286831	OASMCRWETNVZGJ-UHFFFAOYSA-N	312.786	-0.187	30	1	DBEF	
CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)CC(=O)O	95559825	SLHBJWAKFWGTGR-BQBZGAKWSA-N	306.340	-0.897	30	1	DBEF	
COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)O)cc1	66251688	YNIHTMMJQXUNPE-GMSGAONNSA-N	304.324	-0.772	30	1	DBEF	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NO	71330629	GJSGOJSGVIYUQD-UHFFFAOYSA-N	313.379	-0.361	30	1	DBEF	
CC(C)(O)[C@H]1[C@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@]14C	100060816	RYEFFICCPKWYML-POYIMBHSSA-N	310.302	-0.867	30	1	DBEF	in-vitro
C=C1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12	29313394	SUKFPPMYJISQEB-SNVBAGLBSA-N	301.276	-0.959	30	1	DBEF	
C=CCSc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998203	JXDXCRYUAAMGGP-PRFIWBCESA-N	324.362	-0.284	30	1	DBEF	
C[C@](C#N)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356410118	BVSVUCYOSOOCBR-ARSDKDGVSA-N	309.318	-0.758	30	1	DBEF	
C=CCn1c(=O)n([C@H]2CC[C@@H](CO)C2)c2nc(N)[nH]c(=O)c21	27108917	UBHIHDHVZVOWEG-BDAKNGLRSA-N	305.338	-0.012	30	1	DBEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(Cl)c3c(N)ccnc32)[C@@H]1O	1857770236	QRVVBOQCMWJFSK-QEGRKFQGSA-N	323.736	-0.113	30	1	DBEF	
C#C[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O	3989544	RPTMWQGEVXEIGB-IDTAVKCVSA-N	301.306	-0.347	30	1	DBEF	
COCC(=O)NC[C@@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O	2356287566	LQJWRBXHQCORRD-YCPHGPKFSA-N	319.361	-0.461	30	1	DBEF	
C=CC[C@H](O)[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O	167899308	DGJIGTTXOAJPHX-IFGRULIISA-N	300.380	-0.453	30	1	DBEF	
O=S(=O)(c1ccccc1)c1c(OCC#CCO)no[n+]1[O-]	64527296	AJJJIWYQURFNED-UHFFFAOYSA-N	310.287	-0.485	30	1	DBEF	
C[C@@](C#N)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356410120	BVSVUCYOSOOCBR-DXUDUQDWSA-N	309.318	-0.758	30	1	DBEF	
C=C(C)C#C[C@@]1(O)[C@@H](O)[C@H]2O[C@]23C[C@@H](O)C(C)(C)O[C@H]3[C@H]1O	2356436436	LUPPOXJBXPWYAB-JMRHWQMISA-N	310.346	-0.902	30	1	DBEF	
C=C1[C@@H](CO)O[C@@H](n2cnc3c(SC)nc(N)nc32)[C@@H]1O	26391248	RDESHNNQGXRTMC-AZTOOPQRSA-N	309.351	-0.063	30	1	DBEF	
C=CCn1c(=O)n([C@H]2C=C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21	27109278	AENHGOUCNKDGBX-HTQZYQBOSA-N	305.294	-0.900	30	1	DBEF	
C=C(C)[C@@H]1[C@H](O)C(=O)[C@]2(C)[C@]3(CO3)[C@@H]3O[C@@H]3[C@@]2(O)[C@H]1C(=O)OC	2356865020	WITKVDWPSHRWDC-BWRHYWCUSA-N	324.329	-0.801	30	1	DBEF	
O=C1C=CC(Br)=C/C1=C\NC(CO)(CO)CO	100460006	ASLFHXAVXHBMFJ-XBXARRHUSA-N	304.140	-0.407	30	3	DBEF	
CCO/N=C\[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	253695299	DQTJYKUUNJPXRM-KHNZROIGSA-N	308.298	-0.950	30	1	DBEF	
C[C@]12CC/C(=N\N=C(N)N)C[C@@]1(O)CC[C@@H]2/C=N/N=C(N)N	43335177	IIMJPONRZVCTFP-PWACVWSESA-N	308.390	-0.794	30	1	DBEF	
C[C@@H]1CC/C(=N\Nc2nn[nH]n2)c2ncc(C(=O)O)c(=O)n21	100760956	AMOYXTMCUCKGGV-NIDKXQMSSA-N	304.270	-0.374	30	1	DBEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(OC)c12	103252028	KTJFLNFYJMEEEZ-IDTAVKCVSA-N	305.290	-0.967	30	1	DBEF	
CCO/N=C\[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	253695291	DQTJYKUUNJPXRM-AXZMQAPESA-N	308.298	-0.950	30	1	DBEF	
CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cccnc1)C(N)=O	29558571	XPFLLGLMZSJNSD-QWRGUYRKSA-N	310.379	-0.971	30	1	DBEF	
O=C1NNC(=O)[C@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	40423560	WTDZQIBHGGRTSN-CYBMUJFWSA-N	316.298	-0.456	30	1	DBEF	
Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=N)NO)c1O	27654523	XBURCHDYLFZCGT-KGVSQERTSA-N	319.214	-0.458	30	1	DBEF	
C=CCn1c(=O)n([C@H]2C=C[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21	3813685	AENHGOUCNKDGBX-JGVFFNPUSA-N	305.294	-0.900	30	1	DBEF	
COC1(OC)NC(=N)[C@@]2(C#N)[C@H](C)CC(=O)N(N(C)C)[C@@]12C#N	31870897	VAHNAIQULDUFHA-OASPWFOLSA-N	320.353	-0.369	30	1	DBEF	
C=CCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@@H](O)[C@@]1(C)O	38304931	JPGIAOBCYZRGFF-KWCYVHTRSA-N	319.321	-0.283	30	1	DBEF	
Cc1cccc(O)c1C(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1O	14811318	ZJIDZZXKQOJXMR-LEWSCRJBSA-N	308.286	-0.551	30	1	DBEF	endogenous,in-man
NC(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)c(F)c2)cc1	40900956	HAEPWQSEVSLQIZ-UHFFFAOYSA-P	306.297	-0.061	30	1	DBEF	
COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#Cc1ccccc1	49116194	PLBBWPXRRDTKPT-IRXDYDNUSA-N	317.341	-0.171	30	1	DBEF	
CCCC#CC#CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356664352	RYBYAHGLHFUNIV-DGADGQDISA-N	312.362	-0.610	30	1	DBEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@]13O[C@@H]1[C@H](C)[C@](C)(O)[C@H]23	2356728476	KSTMSIZFPTTZJM-GPVPSYHPSA-N	312.362	-0.166	30	1	DBEF	
O=C(Nc1ccccc1)O/N=C1\O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	33375438	GPIOBIZYEXDBSE-FDLRYBLVSA-N	312.278	-0.978	30	1	DBEF	
CO[C@H]1O[C@H](CNCc2ccc(C#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174806	ICHXCPZYBKBHLD-ZSAUSMIDSA-N	308.334	-0.898	30	1	DBEF	
C=C1[C@@H](CO)O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@@H]1O	26386208	XQJULWIXIUKWMN-JWKOBGCHSA-N	306.326	-0.719	30	1	DBEF	
O=P(O)(O)C(O)(C[S+]1CCCCC1)P(=O)(O)O	28862229	PAORQVYGSXYSFK-UHFFFAOYSA-O	307.221	-0.210	30	1	DBEF	
COC1=CC(=O)[C@@]23OC(=O)[C@@]4(O)[C@@H]5OC(=O)[C@@H]([C@H]1[C@]42C)[C@]53C	2356875480	ZQNURTGHJFJRNQ-LZUNUHBYSA-N	306.270	-0.676	30	1	DBEF	
C=CCc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1	14680015	SUXVWSIPTXXPOZ-AIEDFZFUSA-N	312.318	-0.701	30	1	DBEF	endogenous,in-man
O=C(O)C1=C/C(=C\C=[N+]2/CCC[C@H]2C(=O)O)C[C@H](C(=O)O)N1	34944096	RJIIQBYZGJSODH-MNOVXSKESA-O	309.298	-0.342	30	1	DBEF	endogenous,in-man
Cc1c(C#N)c(N)n([C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	17260920	NKPMWJMPNXTMQG-MIZYBKAJSA-N	322.346	-0.537	30	1	DBEF	
Cn1cc(CCN)c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O	103258205	MVBQGGADRPZHKE-UHFFFAOYSA-N	307.331	-0.394	30	1	DBEF	
COC1=CC(=O)[C@@]23OC(=O)[C@@]4(O)[C@H]5OC(=O)[C@@H]([C@H]1[C@]42C)[C@]53C	2356875479	ZQNURTGHJFJRNQ-GRDQMADLSA-N	306.270	-0.676	30	1	DBEF	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C	4963506	RYEFFICCPKWYML-JFWAISBYSA-N	310.302	-0.867	30	1	DBEF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C(=C[C@H](O)[C@@](C)(O)[C@@H]1O)C2=O	2356719972	MLOZPTTXVAPEPM-JCGRBJNKSA-N	322.313	-0.341	30	1	DBEF	
C=CCOCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	2178319967	QKNRZUOFVFHHOY-ARILJUKYSA-N	320.382	-0.434	30	1	DBEF	
Cc1cccc(O)c1C(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	85931125	ZJIDZZXKQOJXMR-SWHYSGLUSA-N	308.286	-0.551	30	1	DBEF	in-man
CC(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(=O)O	87520442	HLFVWKWTRPXEQK-UWVGGRQHSA-N	305.400	-0.491	30	1	DBEF	in-vitro
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(C)cn2)[C@@H]1O	2356409865	UYVQYGZXTCFJBS-LBELIVKGSA-N	308.338	-0.298	30	1	DBEF	
O=c1nc(/N=C\N2CCOCC2)ccn1[C@H]1CC[C@@H](CO)O1	53151330	SVXMBRJJAFLTTL-WEWJOJFYSA-N	308.338	-0.095	30	1	DBEF	
Cc1c(C#N)c(N)n([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(=S)c1C#N	254093121	NKPMWJMPNXTMQG-UXCLJVHYSA-N	322.346	-0.537	30	1	DBEF	
O=C(CCN1CCN(S(=O)(=O)c2ccccc2)CC1)NO	71329567	DFCVBIUKUSBXAW-UHFFFAOYSA-N	313.379	-0.112	30	1	DBEF	
NCc1ccccc1NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]	13517979	NELRAXFUVXHFQP-NSHDSACASA-N	309.374	-0.239	30	1	DBEF	
N[C@@H](C(=O)NO)C(=O)NC1CCN(Cc2ccccc2)CC1	35273480	SMOVTLSYRHRWLQ-CYBMUJFWSA-N	306.366	-0.400	30	1	DBEF	
C[Si](C)(C)C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	195254837	UMTLYUONQGQZMA-QJPTWQEYSA-N	324.409	-0.594	30	1	DBEF	
CC[C@@](C)(C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OC(C)C)[C@@H]1O	2356665930	GRWCSLLBBXYPDI-XNJGVTPASA-N	303.355	-0.072	30	1	DBEF	
CN(C)S(=O)(=O)CCc1nc2nc(C#N)c(C#N)nc2[nH]1	586932077	VAGVXQWNBWMBOJ-UHFFFAOYSA-N	305.323	-0.470	30	1	DBEF	
O=C1CC[C@H](N2C(=O)c3cccc(C#CCO)c3C2=O)C(=O)N1	45385385	PDVQCRGWUAGFKJ-NSHDSACASA-N	312.281	-0.568	30	1	DBEF	
CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1CCC[C@H]1C#N	49053584	CIQOXZIOZUZYAP-QWHCGFSZSA-N	322.409	-0.148	30	1	DBEF	
C[C@](C#N)(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356410119	BVSVUCYOSOOCBR-BYGOPZEFSA-N	309.318	-0.758	30	1	DBEF	
CCCCCCCCO[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@]12CO2	299815014	ATGBDFLYNQWXPP-FVUFVHQMSA-N	304.383	-0.042	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)C[C@@](C)(O)[C@H]1O	14724433	FBEVKVYFIPTUOD-BNGAFQBXSA-N	320.297	-0.047	30	1	DBEF	
CCO/N=C\[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	253695281	DQTJYKUUNJPXRM-ANWQSGBJSA-N	308.298	-0.950	30	1	DBEF	
C=C1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(SC)nc(N)nc21	34492934	UXAYQTWSHMMQBL-CDOJRTKCSA-N	309.351	-0.063	30	1	DBEF	
N#Cc1c(CN[C@@H](c2c[nH]cn2)C2CCNCC2)no[n+]1[O-]	40424023	UXAFBWQGRAUHKN-CYBMUJFWSA-N	303.326	-0.267	30	1	DBEF	
Cc1cccc(O)c1C(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@H]1O	14811320	ZJIDZZXKQOJXMR-GDLCADMTSA-N	308.286	-0.551	30	1	DBEF	endogenous,in-man
COc1ccc(S(=O)(=O)N2CCNC[C@H]2C(=O)NO)cc1	13801738	NDGWYSJFTMSGNY-NSHDSACASA-N	315.351	-0.837	30	1	DBEF	
CC(C)(C)OC(=O)N1CC[C@H]2[C@@H]1C(=O)N2OS(=O)(=O)O	36187709	FRMKQGWCIKABQF-NKWVEPMBSA-N	308.312	-0.059	30	1	DBEF	
C=CCSc1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998204	JXDXCRYUAAMGGP-VWMGYNLJSA-N	324.362	-0.284	30	1	DBEF	
OC[C@H]1O[C@@H](O/N=C/c2c[nH]c3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O	28524040	NYMKKMJYWMUJPC-VMMOQVFASA-N	322.317	-0.682	30	1	DBEF	
C[S@+](CCSCC[C@H](N)C(=O)O)CC[C@H](N)C(=O)O	95555996	XFEYVSMONWZSHZ-OCCIGCLGSA-O	311.449	-0.428	30	1	DBEF	
Cn1cc(NC(=O)[C@H]2CCC(=N)N2)cc1C(=O)N=CC=C(N)N	2356704437	TUZMLDPJWIHNOC-SECBINFHSA-N	317.353	-0.337	30	1	DBEF	
CNc1ncnc2c1c(C#N)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28350423	WCIMDRYIQBHTIF-KNJXUWEQSA-N	319.321	-0.654	30	1	DBEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@]13O[C@@H]1[C@H](C)[C@](C)(O)[C@@H]23	2356728478	KSTMSIZFPTTZJM-JOOIYFFJSA-N	312.362	-0.166	30	1	DBEF	
C=CCO[C@@H](Cn1cc(C)c(=O)[nH]c1=O)OCP(=O)(O)O	45393226	RPQMLFZKSAMSHG-SECBINFHSA-N	320.238	-0.474	30	1	DBEF	
C=CCn1c(=O)n([C@@H]2C=C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21	8576683	AENHGOUCNKDGBX-SFYZADRCSA-N	305.294	-0.900	30	1	DBEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)C[C@]4(O)[C@@H](O[C@H]5CC(=O)O[C@]54[C@H]12)O3	197229483	SGDFGIZQXZAMJD-JXVYOWLISA-N	308.286	-0.191	30	1	DBEF	
CC(=O)O/C=C1\CS[C@H]([C@@H](C=O)NC=O)N=C1C(=O)O	98208276	FUAVSDQKXSFRBB-WPGHDDCOSA-N	300.292	-0.655	30	1	DBEF	in-vitro
CSCCC(NC(=O)[C@H](N)CCCN=C(N)N)=C(O)O	100385954	NQWBVGISPQJUFC-SSDOTTSWSA-N	305.404	-0.478	30	1	DBEF	endogenous,in-vitro
NC1=Cc2nccc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c(c23)C1=O	2356654296	PZILCNZKSFYTDG-ZAOWEBSESA-N	317.301	-0.856	30	1	DBEF	
C=CCn1c(=O)n([C@@H]2C=C[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21	27109282	AENHGOUCNKDGBX-YUMQZZPRSA-N	305.294	-0.900	30	1	DBEF	
C#C[C@]1(CO)S[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O	84603063	JWRHCTKIFNFUMB-QRPMWFLTSA-N	307.335	-0.938	30	1	DBEF	
C=C1CO[C@](O)([C@H](OC)[C@@H](O)CC2CC(=O)NC(=O)C2)[C@H]1C	14696917	VKQRRWLLTOYXGE-NDMCHQMPSA-N	313.350	-0.284	30	1	DBEF	biogenic
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12	36488997	NHAPRQYYXPVESE-KNJXUWEQSA-N	306.297	-0.026	30	1	DBEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CN1	28816299	OKOUXIORXUYCOI-AVGNSLFASA-N	306.366	-0.662	30	1	DBEF	
C=CCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	29058836	MESFUVRJGABYOW-QYVSTXNMSA-N	324.362	-0.284	30	1	DBEF	
N#Cc1ccc(NCC(=O)NCC(=O)N2CCC[C@H]2C#N)nc1	96270289	FFDPUUZDAMRRCD-LBPRGKRZSA-N	312.333	-0.004	30	1	DBEF	
COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)cc1OC	13440158	JVPAAHOIVMGKJI-NSHDSACASA-N	323.397	-0.299	30	1	DBEF	
C=CCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)CCN2	82204832	FFZYWCIMMKBRMD-UHFFFAOYSA-N	308.294	-0.877	30	1	DBEF	
CC=CC#CC#CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356619691	QIFYDSMWESCVBZ-DGADGQDISA-N	310.346	-0.834	30	1	DBEF	
C[C@H]1CC/C(=N/Nc2nn[nH]n2)c2ncc(C(=O)O)c(=O)n21	100760962	AMOYXTMCUCKGGV-MEFOBCBESA-N	304.270	-0.374	30	1	DBEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@H](CCN2C(C)C)N1C	2356811129	BELXGRIXLSULJH-YCPHGPKFSA-N	320.437	-0.203	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3O[C@H]2[C@@H](O)[C@@H]3O)cc1	2356479042	AWVNSGQPCYKWDY-SJHCENCUSA-N	316.331	-0.454	30	1	DBEF	
C=C1CO[C@](O)([C@H](OC)[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1C	5554348	VKQRRWLLTOYXGE-VGKMCQHDSA-N	313.350	-0.284	30	1	DBEF	biogenic
C/N=C(\NC#N)NCCSCn1nc(N(C)C)ccc1=O	40466471	IULGOPGUZBUYPM-UHFFFAOYSA-N	309.399	-0.354	30	1	DBEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356560138	SUXVWSIPTXXPOZ-SEBNEYGDSA-N	312.318	-0.701	30	1	DBEF	
COc1ccc(S(=O)(=O)C[C@H](NC(C)=O)C(=O)NO)cc1	26660205	UTECJZZQGIQNIQ-NSHDSACASA-N	316.335	-0.521	30	1	DBEF	
C[C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCNC=N)C(C(=O)O)=N1	584905603	NIJGFQHESQFJAG-ZYUZMQFOSA-N	301.368	-0.221	30	1	DBEF	in-vitro
CCS(=O)(=O)NCCCc1nc2nc(C#N)c(C#N)nc2[nH]1	586943739	IKOMUPLCTKHONT-UHFFFAOYSA-N	319.350	-0.032	30	1	DBEF	
C=CCc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	257546441	SUXVWSIPTXXPOZ-SBJFKYEJSA-N	312.318	-0.701	30	1	DBEF	endogenous,in-man
OC[C@H]1O[C@@H](O/N=C/c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	28524042	NYMKKMJYWMUJPC-YJJLASGRSA-N	322.317	-0.682	30	1	DBEF	
CC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)CS)C(C)C)C(N)=O	49014002	IMUMGTFDFRQVKN-ONGXEEELSA-N	317.411	-0.604	30	1	DBEF	
C=C(C)CN1[C@H](SCC(C)=O)N[C@H]2[C@@H]1C(=O)NC(=O)N2C	618016121	UFAWXRPUVSJORO-GIPNMCIBSA-N	312.395	-0.050	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H](O)[C@@](C)(O)C1	2356456642	LWVJBIHQFDYBOY-JYJNAYRXSA-N	320.297	-0.047	30	1	DBEF	
C[C@@H](O)[C@@H](C=O)[C@H]1CC(SCCNC=N)=C(C(=O)O)N1	103040234	UACUABDJLSUFFC-IWSPIJDZSA-N	301.368	-0.230	30	1	DBEF	in-vitro
O=C1CC[C@@H](N2C(=O)c3ccc(C#CCO)cc3C2=O)C(=O)N1	45364892	HQOKBUZNZQOYFF-GFCCVEGCSA-N	312.281	-0.568	30	1	DBEF	
C=CCOCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	2178319968	QKNRZUOFVFHHOY-ZSAUSMIDSA-N	320.382	-0.434	30	1	DBEF	
COc1ccc(S(=O)(=O)C[C@@H](NC(C)=O)C(=O)NO)cc1	26660199	UTECJZZQGIQNIQ-LLVKDONJSA-N	316.335	-0.521	30	1	DBEF	
NC(=O)c1cncc(C(=O)N(O)CCCP(=O)(O)O)c1	96273654	GCOMLAHZHFPXKE-UHFFFAOYSA-N	303.211	-0.420	30	1	DBEF	
Cc1c(O)ccc2c1[C@]1(COC(CO)=CC1=O)N[C@H](C(=O)O)C2	963547494	BOXNYJXDXOXHMO-MEDUHNTESA-N	319.313	-0.030	30	1	DBEF	
CC[C@@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O	4134496	BKSBSWKRQZCHQR-UYZPKGHCSA-N	312.370	-0.269	30	1	DBEF	
O=C(Cc1ccccc1[N+](=O)[O-])On1c(=O)[nH]cc(F)c1=O	40520476	MBWDNJOITDAPCE-UHFFFAOYSA-N	309.209	-0.218	30	1	DBEF	
CSCC[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C	49020120	VICICSWBAZDVMI-WPRPVWTQSA-N	321.468	-0.220	30	1	DBEF	
COC1=CC(=O)[C@@]23OC(=O)[C@@]4(O)[C@@H]5OC(=O)[C@H]([C@H]1[C@]42C)[C@]53C	2356875482	ZQNURTGHJFJRNQ-YXERASQBSA-N	306.270	-0.676	30	1	DBEF	
O=C(C=Cc1ccc(O)cc1)C1[C@@H](O)CC(O)(C(=O)O)C[C@@H]1O	2356378467	LDKXJGREMRAESV-ILGZHXLLSA-N	322.313	-0.078	30	1	DBEF	
O=C(C=Cc1ccc(O)cc1)[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)C[C@H]1O	2356378469	LDKXJGREMRAESV-XBRFFFJOSA-N	322.313	-0.078	30	1	DBEF	
CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	28637093	NWZZMQOOZLSLRJ-YNEHKIRRSA-N	308.334	-0.281	30	1	DBEF	
CCCC#CC#CCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356664353	RYBYAHGLHFUNIV-LEOABGAYSA-N	312.362	-0.610	30	1	DBEF	
CC(=O)O/C=C1\CS[C@@H]([C@H](C=O)NC=O)N=C1C(=O)O	98208279	FUAVSDQKXSFRBB-XHRVUHDSSA-N	300.292	-0.655	30	1	DBEF	in-vitro
C#CSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48999967	CJSBNVISPGBPAD-PPSWKLDYSA-N	307.335	-0.648	30	1	DBEF	
NCCc1cccc(NC[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-])c1	13517991	XKEXJCQCLMJQEB-LBPRGKRZSA-N	323.401	-0.197	30	1	DBEF	
CN(C)C(=O)[C@H](COCc1ccccc1)NC(=O)C(=O)NO	28006167	VLUPODOOTLRMGI-NSHDSACASA-N	309.322	-0.718	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@H]3OC[C@@H](O)[C@H]2O3)cc1	2356479237	IYLIJFQDEUGDFZ-MLGHIDQZSA-N	316.331	-0.454	30	1	DBEF	
CC(C)(O)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@@]1(O)C[C@@H]3O[C@@]34C(=O)O[C@@H]2[C@@]14C	100089812	RYEFFICCPKWYML-ASHDAMNLSA-N	310.302	-0.867	30	1	DBEF	in-vitro
C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@]13O[C@@H]1[C@H](C)[C@@](C)(O)[C@H]23	2356728475	KSTMSIZFPTTZJM-DEOCLCRGSA-N	312.362	-0.166	30	1	DBEF	
N/C(=N\CCC[C@H](N)CNCCc1ccccn1)N[N+](=O)[O-]	13518006	ZEOGTPSUGNOPIO-NSHDSACASA-N	309.374	-0.583	30	1	DBEF	
COc1cc(C(=O)N[C@H](CCCN=C(N)N)C(=O)O)ccc1O	205266357	VOLJDEQEIPNPNA-SECBINFHSA-N	324.337	-0.363	30	1	DBEF	
CC1(C)OC(=O)C(/C=N/[C@H](CCC(N)=O)C(=O)O)=C(O)O1	4177172	OYPHFLCEOXODKE-LTCVEOEISA-N	300.267	-0.145	30	1	DBEF	
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC)[C@H](O)C(=O)NO	13587668	LEKJNQCARWHGCQ-VWYCJHECSA-N	315.370	-0.604	30	1	DBEF	
COc1cc2c(cc1OC)/C(=C1\C(=O)NC(=O)C1=O)NCC2	102972114	BFLOPKBFRZMPNZ-VAWYXSNFSA-N	302.286	-0.214	30	1	DBEF	
CCO/N=C\[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	28635966	DQTJYKUUNJPXRM-BEZBQLBJSA-N	308.298	-0.950	30	1	DBEF	
Cc1cc(=O)n(C)c(=O)n1CCCCn1cnc(C(=O)NO)n1	1857543692	JNCNQQXLFVMLFZ-UHFFFAOYSA-N	322.325	-0.954	30	1	DBEF	
O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1Cc2ccccc2CN1	72105259	UBSUORANCXYVKA-AGIUHOORSA-N	305.334	-0.832	30	1	DBEF	
O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)NO	103266770	PAFOALRHUBRADD-UHFFFAOYSA-N	301.236	-0.755	30	1	DBEF	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H]1C(=O)N2OS(=O)(=O)O	36187707	FRMKQGWCIKABQF-RNFRBKRXSA-N	308.312	-0.059	30	1	DBEF	
O=C(Nc1ccccc1)O/N=C1\O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	138650571	GPIOBIZYEXDBSE-GGEMIJGGSA-N	312.278	-0.978	30	1	DBEF	
O=C1C=CC(=C2C=C(C(=O)NCCN3CCOCC3)NO2)C=C1	13119853	ZTGNRVRCZLUSIH-UHFFFAOYSA-N	317.345	-0.197	30	3	DBEF	
COc1ccc(N2C(=O)[C@@H](N3C(=O)C=CC3=O)[C@H]2C=O)cc1	1633345	LIGPYBFRILLHOR-RISCZKNCSA-N	300.270	-0.097	30	1	DBEF	
Cc1c(C#N)c(N)n([C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N	254093120	NKPMWJMPNXTMQG-BTQIBKBOSA-N	322.346	-0.537	30	1	DBEF	
OC[C@@H]1O[C@@H](O/N=C/c2c[nH]c3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O	28524039	NYMKKMJYWMUJPC-BUXUIQIJSA-N	322.317	-0.682	30	1	DBEF	
COC(=O)/N=C(\NCCCN1CCOCC1)NC(=O)OC	27741592	QFOBNAQIHYFBQW-UHFFFAOYSA-N	302.331	-0.223	30	1	DBEF	
CCCCCCCC/N=C1/NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	58649970	DGGJYTDCPYQDLL-RKQHYHRCSA-N	315.414	-0.609	30	1	DBEF	in-vitro
C[C@@H]1CCC(=NNc2nn[nH]n2)c2ncc(C(=O)O)c(=O)n21	253634075	AMOYXTMCUCKGGV-RXMQYKEDSA-N	304.270	-0.374	30	1	DBEF	
C=C(C)C#C[C@]1(O)[C@H](O)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@H]1O	2356436437	LUPPOXJBXPWYAB-LYGZDTMRSA-N	310.346	-0.902	30	1	DBEF	
CN(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)NO	13439893	AIDZFVBIMNVQQY-LBPRGKRZSA-N	318.333	-0.211	30	1	DBEF	
CC1=CC(=O)CC(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356610663	SCGSEQMMGAPFBT-QUGYJXMDSA-N	316.350	-0.883	30	1	DBEF	
O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95582164	AKXOYOOJKIDBRC-VRJZYCAVSA-N	324.329	-0.793	30	1	DBEF	
CC#CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	3832341	BVZRFAXRAGNGMS-QYVSTXNMSA-N	321.362	-0.258	30	1	DBEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(N)=O	28228355	IGLKWLWMBGIYLT-ZETCQYMHSA-N	301.306	-0.035	30	1	DBEF	
CC(=O)N1CCN(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)CC1	82065402	XUXZUFDJKYNQGS-ZDUSSCGKSA-N	323.397	-0.085	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@H](O)[C@@H](O3)[C@H]2O)cc1	2356427270	USRJSECEWRFKMI-QWQWKMKNSA-N	316.331	-0.454	30	1	DBEF	
OC[C@H]1O[C@@H](O/N=C/c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O	28524085	NYMKKMJYWMUJPC-JOWIQFDXSA-N	322.317	-0.682	30	1	DBEF	
N#Cc1ccc(CN2C[C@@H]3OCC(=O)N(CC(N)=O)[C@H]3C2)cc1	2356606134	DTWQWXYXXDUPLB-KBPBESRZSA-N	314.345	-0.545	30	1	DBEF	
CC(=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H]1O[C@H]12)CO	2356347222	LIKBIUGHUYXDOH-OMTYHEMCSA-N	312.362	-0.107	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@H](O)[C@@H](O3)[C@@H]2O)cc1	2356427271	USRJSECEWRFKMI-WJTVCTBASA-N	316.331	-0.454	30	1	DBEF	
Cc1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1	84635909	LNRKXCZMSOODKP-GFCCVEGCSA-N	302.352	-0.144	30	1	DBEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@]13O[C@@H]1[C@H](C)[C@@](C)(O)[C@@H]23	2356728477	KSTMSIZFPTTZJM-HARCWXKOSA-N	312.362	-0.166	30	1	DBEF	
C[C@@](O)(CO)C[C@]1(C)OC(CC2CC(=O)NC(=O)C2)=CC1=O	2356324022	HEACVTKRYGYGRT-GJZGRUSLSA-N	311.334	-0.195	30	1	DBEF	
CN1CCN(CCNC(=O)c2ccc(C(=O)NO)cc2)CC1	95586242	LTGGLOIVZJRPDI-UHFFFAOYSA-N	306.366	-0.217	30	1	DBEF	
C#CCn1c(=O)ccn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O	5851441	ZBTXGWUFKXPJEY-KHPPLWFESA-N	320.301	-0.390	30	1	DBEF	
CC1(C)C(=O)N[C@@](CO)(C(=O)O)[C@]1(O)C#Cc1ccccc1	49070025	PCDJMJPJTLWCLD-HOTGVXAUSA-N	303.314	-0.259	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)C[C@@](C)(O)[C@H]1O	14724435	FBEVKVYFIPTUOD-JVZDSHEPSA-N	320.297	-0.047	30	1	DBEF	biogenic
COC1=CC(=O)[C@@]23OC(=O)[C@@]4(O)[C@H]5OC(=O)[C@H]([C@H]1[C@]42C)[C@]53C	2356875481	ZQNURTGHJFJRNQ-UHJUDXGASA-N	306.270	-0.676	30	1	DBEF	
O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)NO	103266774	SEHFSNJCYKJIDE-UHFFFAOYSA-N	315.263	-0.365	30	1	DBEF	
CCCCCCCC(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356312646	ASFORWUCPCKFPY-JLDUMIBSSA-N	320.338	-0.218	30	1	DBEF	
NCc1ccc(NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])cc1	13517985	MCWPVZBUYYXHAR-NSHDSACASA-N	309.374	-0.239	30	1	DBEF	
CCCCCCCCO[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@]12CO2	299815011	ATGBDFLYNQWXPP-ARSDKDGVSA-N	304.383	-0.042	30	1	DBEF	
CCCCCCCC/N=C1/OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	68202234	QJILQIWQVOAQBB-JNSSSXPDSA-N	316.398	-0.182	30	1	DBEF	
CCC=C1C=CC(=O)[C@H](O)[C@]12C(=O)N(OC)[C@](C)(OC)[C@@H]2O	2356636136	WLTPKEUARATQBE-DDHJSBNISA-N	311.334	-0.064	30	1	DBEF	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]1N[C@H]31	100806759	AVQKBCXTSUBBSU-MUWHJKNJSA-N	302.290	-0.278	30	1	DBEF	
COc1ccc(N2C(=O)[C@H](N3C(=O)C=CC3=O)[C@H]2C=O)cc1	6411290	LIGPYBFRILLHOR-BXUZGUMPSA-N	300.270	-0.097	30	1	DBEF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C(=C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O	84615974	MLOZPTTXVAPEPM-YXLJTMCISA-N	322.313	-0.341	30	1	DBEF	
CCC(CC)/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238734414	PRBPRCRNYPOLRX-BQOOVQQSSA-N	309.384	-0.257	30	1	DBEF	
CSCC[C@@H](NC1=CC(=O)C(NC(C)=O)=CC1=O)C(=O)O	1772602719	VYAOUIXUOTYVLT-MRVPVSSYSA-N	312.347	-0.162	30	1	DBEF	
Cc1cn([C@@H]2C[C@@H](C#N)[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O	27523536	MIRKYLNDEGZDCZ-YIZRAAEISA-N	315.222	-0.550	30	1	DBEF	
CC1=C2[C@H]3OC(=O)[C@@]4(CC[C@@H]5O[C@]5(C)C[C@@]2(O)OC1=O)O[C@@H]34	2356417981	SZRZCMLKHDXJRR-PRDJXMOISA-N	308.286	-0.047	30	1	DBEF	
CC(=O)C1=C[C@]2(C=C[C@@H]3[C@H](C(=O)O)CO[C@H](O)[C@H]32)O[C@@]1(C)O	2356786004	YMLJQHCWBGQZEQ-CQSFIRGISA-N	310.302	-0.169	30	1	DBEF	
O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	95582222	CRGUBQLNLWTCPK-JYLBPROKSA-N	324.329	-0.793	30	1	DBEF	
C=CCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356562925	JJWCPVLNGCKJFV-QKGCVVFFSA-N	312.318	-0.701	30	1	DBEF	
COCC1=C[C@@H](COC)N2C[C@@H]1N(OS(=O)(=O)O)C2=O	103245009	LOKVVLQJODLFBM-IUCAKERBSA-N	308.312	-0.572	30	1	DBEF	
N/C(=N\CCC[C@H](N)CNCc1ccc(N)cc1)N[N+](=O)[O-]	13517967	ARDHMGLGQQTAQP-LBPRGKRZSA-N	309.374	-0.438	30	1	DBEF	
O=C1C(O)=CC=C/C1=C\NNC(=S)NCCN1CCOCC1	100437431	INTCKDAJRJFEOI-ZHACJKMWSA-N	324.406	-0.248	30	3	DBEF	
Cc1cn([C@H]2C[C@@H](C#N)[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O	27523537	MIRKYLNDEGZDCZ-DJLDLDEBSA-N	315.222	-0.550	30	1	DBEF	
C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](CO)N=[N+]=[N-])O1	96095651	DMIASQJQMANALE-UFFKNHFXSA-N	303.271	-0.848	30	1	DBEF	in-vitro
COC1=C(NCCCC[C@H](N)C(=O)O)C[C@](O)(CO)CC1=O	2356836996	LFXJZRGVICKOLP-LKFCYVNXSA-N	316.354	-0.898	30	1	DBEF	
CSc1c(C#N)c2c(=O)[nH]c(N)nc2n1C[C@H](O)CCO	26274351	OXAHZVDNEHRIAG-ZCFIWIBFSA-N	309.351	-0.356	30	1	DBEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1	14680017	SUXVWSIPTXXPOZ-NIFZNCRKSA-N	312.318	-0.701	30	1	DBEF	endogenous,in-man
CC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O	49109986	ODGALRNEGBSCJU-ONGXEEELSA-N	318.443	-0.844	30	1	DBEF	
C[C@@H](NCc1cc(C#N)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O	27868617	QQTYMXDYFHVSCU-LURJTMIESA-N	324.233	-0.299	30	1	DBEF	
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CS)C(N)=O	49049816	GDWGBJHSJGYDFB-ONGXEEELSA-N	318.443	-0.844	30	1	DBEF	
CCC(CC)C(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356742389	PRBPRCRNYPOLRX-KNDBQHFLSA-N	309.384	-0.257	30	1	DBEF	
C=CCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	105045912	MESFUVRJGABYOW-ZRPKBAQZSA-N	324.362	-0.284	30	1	DBEF	
NN=C1C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21	1857652268	GAJGMCCMERGTOE-UHFFFAOYSA-N	310.335	-0.678	30	1	DBEF	
C=CCn1c(O)c(/C=N/CCN2CCNCC2)c(O)nc1=O	1779598612	QKAWJFFUUDOQCR-MHWRWJLKSA-N	307.354	-0.835	30	1	DBEF	
O=C(NO)[C@H](O[C@@H]1CCCO1)[C@@H](CCO)O[C@@H]1CCCO1	27084891	RAALVJUVPKVLPA-DDHJBXDOSA-N	305.327	-0.082	30	1	DBEF	
C=C1CO[C@](O)([C@H](OC)[C@H](O)CC2CC(=O)NC(=O)C2)[C@H]1C	5554349	VKQRRWLLTOYXGE-PVRXDPTQSA-N	313.350	-0.284	30	1	DBEF	biogenic
N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21	28644509	ZKXMXJMRADONFY-CBPNBUAGSA-N	310.701	-0.548	30	1	DBEF	
CO[C@@H](O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	35929921	ZMQIYCANQJPZKK-CYBMUJFWSA-N	324.314	-0.673	30	1	DBEF	
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1-n1cccn1	13763138	QEDCIXBQTRTFKJ-UHFFFAOYSA-N	307.335	-0.311	30	1	DBEF	
CC(=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H]1O[C@@H]12)CO	2356347224	LIKBIUGHUYXDOH-UUDMHTPMSA-N	312.362	-0.107	30	1	DBEF	
N/C(=N\CCC[C@H](N)CNCCc1ccc(N)cc1)N[N+](=O)[O-]	13517976	WGYPRUBKNVDSJC-ZDUSSCGKSA-N	323.401	-0.396	30	1	DBEF	
CC(C)(O)[C@@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1OC(=O)[C@]34O[C@H]3C[C@@]2(O)[C@@]14C	169356079	RYEFFICCPKWYML-BCSNSIHPSA-N	310.302	-0.867	30	1	DBEF	
CN(C/C(O)=N/S(=O)(=O)c1ccc(CO)cc1)C(=N)N	27197935	MFLJDJBCMFYURZ-UHFFFAOYSA-N	300.340	-0.351	30	1	DBEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@H]3NC(N)=O	28228359	IGLKWLWMBGIYLT-SSDOTTSWSA-N	301.306	-0.035	30	1	DBEF	
COC1(OC)NC(=N)[C@@]2(C#N)[C@@H](C)CC(=O)N(N(C)C)[C@@]12C#N	31870895	VAHNAIQULDUFHA-ZWKOPEQDSA-N	320.353	-0.369	30	1	DBEF	
CN(CC(=O)N1CCC[C@H]1C#N)CC(=O)N1CCC[C@H]1C#N	169310681	VHQNGIYGVDQVQD-STQMWFEESA-N	303.366	-0.053	30	1	DBEF	
CC(C)(O)[C@@H]1[C@H]2C(=O)O[C@H]1[C@]1(C)OC(=O)[C@]34O[C@@H]3C[C@@]2(O)[C@@]14C	2356448158	QLGCGPWSJYRWNW-OVSQFPRZSA-N	324.329	-0.477	30	1	DBEF	
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NO)cc1OC	96269496	DLUOSKRDICBYIA-NSHDSACASA-N	323.349	-0.100	30	1	DBEF	
CC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCS)C(=O)O	87520443	RYCQZSZGQMTRND-UWVGGRQHSA-N	305.400	-0.491	30	1	DBEF	in-vitro
C=CCc1c(N)nc(N)nc1OCCOCP(=O)(O)O	27558303	SDCKILKOSJDLIK-UHFFFAOYSA-N	304.243	-0.100	30	1	DBEF	
Cc1ccc(S(=O)(=O)/N=C(\N)c2[nH]c(=O)[nH]c2C#N)cc1	64504085	OJCALEBLMUQOSW-UHFFFAOYSA-N	305.319	-0.023	30	1	DBEF	
Cn1cc(CCN)c2c1C(=O)C1=C(C2=O)S(=O)(=O)C=CN1	103258207	LKTKSEWPOMVQBM-UHFFFAOYSA-N	307.331	-0.394	30	1	DBEF	
CC/C=C1/C=CC(=O)[C@@H](O)[C@]12C(=O)N(OC)[C@@](C)(OC)[C@H]2O	238785998	WLTPKEUARATQBE-JHVDLUFWSA-N	311.334	-0.064	30	1	DBEF	
CC1=C/C(=N\Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C(=O)C=C1	103756078	MITZTWSQBWUBHX-CAOOACKPSA-N	314.305	-0.187	30	3	DBEF	
CCCC#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238750155	KFFUYVAWZAAITH-NQULGOIZSA-N	310.346	-0.834	30	1	DBEF	
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NO)cc1OC	96269497	DLUOSKRDICBYIA-LLVKDONJSA-N	323.349	-0.100	30	1	DBEF	
C#CCOc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27079407	QJXBESLQNMJFIR-QNSHHTMESA-N	307.266	-0.493	30	1	DBEF	
COC1=C/C(=C/NNc2nc(=O)[nH]nc2C)C=C([N+](=O)[O-])C1=O	13125316	QQKXLISZCALVPC-FNORWQNLSA-N	320.265	-0.453	30	3	DBEF	
NC(N)=C/C=N/C(=O)c1cc(NC(=O)[C@H]2CCC(N)=N2)c[nH]1	31490156	PPWJRIYYHYBQEA-YPDWKXCVSA-N	303.326	-0.557	30	1	DBEF	in-vitro
Cc1cn([C@@H]2C[C@@H](F)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	40662184	KIEUYYVPJIIRHO-VGMNWLOBSA-N	322.314	-0.553	30	1	DBEF	
C#CCOc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n(CC#C)c1=O	1772600979	YCVJNFQHHSHSJZ-CYZMBNFOSA-N	322.292	-0.727	30	1	DBEF	
C[C@](O)(CO)C[C@@]1(C)OC(CC2CC(=O)NC(=O)C2)=CC1=O	1857607542	HEACVTKRYGYGRT-HUUCEWRRSA-N	311.334	-0.195	30	1	DBEF	
Cc1c(C#N)c(NCCO)nc2nc(NCCO)nc(N)c12	73163329	FPWNNWBZEMXQNZ-UHFFFAOYSA-N	303.326	-0.405	30	1	DBEF	
CC(=O)/C=C/C[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12	25963563	MVFOBYCNFIYDLC-PGYCUERESA-N	315.347	-0.034	30	1	DBEF	
O=C(Nc1ccccc1)O/N=C1\O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	36323390	GPIOBIZYEXDBSE-PAJJLCKSSA-N	312.278	-0.978	30	1	DBEF	
N#CCOc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27085647	ZBUCRYGAWXPNSN-FTLITQJKSA-N	308.254	-0.602	30	1	DBEF	
C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	26968219	DUQRPQVBZQQZPL-SQFXPHBZSA-N	307.310	-0.770	30	1	DBEF	
C=CCn1c(=O)n([C@H]2CC[C@H](CO)C2)c2nc(N)[nH]c(=O)c21	27108922	UBHIHDHVZVOWEG-IUCAKERBSA-N	305.338	-0.012	30	1	DBEF	
CNc1ncnc2c1c(C#N)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28350432	WCIMDRYIQBHTIF-UMGHXEBTSA-N	319.321	-0.654	30	1	DBEF	
NN1C(=O)C([c-]2c(=O)[nH]c3ccc([N+](=O)[O-])cc32)=[S+]C1=S	169685589	IOICWINFWPIEBH-UHFFFAOYSA-N	322.327	-0.241	30	1	DBEF	
C=C(C)CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998597	NEUYKBQKOBZILD-PYUPQCDSSA-N	321.337	-0.574	30	1	DBEF	
O=c1ccn([C@H]2C[C@H](S)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1	58649559	ITHXZXHCSXJEIA-GKROBHDKSA-N	324.251	-0.768	30	1	DBEF	in-vitro
CCCCCCCC/N=C1\OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12	53683362	QJILQIWQVOAQBB-KRIYVDMXSA-N	316.398	-0.182	30	1	DBEF	in-vivo
OC[C@@H]1O[C@@H](O/N=C/CCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O	40763465	ABBLAIBNIJWCET-PBBQGZEWSA-N	311.334	-0.579	30	1	DBEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2nc(N)nc(N)c12	73198602	IMRDETMEUQXNBR-AMJCQUEASA-N	321.312	-0.444	30	1	DBEF	
OC[C@H]1O[C@@H](O/N=C/CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	28525468	ABBLAIBNIJWCET-IGVWNCGZSA-N	311.334	-0.579	30	1	DBEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2C(C)C)N1C	2356811128	BELXGRIXLSULJH-IJEWVQPXSA-N	320.437	-0.203	30	1	DBEF	
CC(C)(O)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@]14C	100060822	RYEFFICCPKWYML-RBSGDFQLSA-N	310.302	-0.867	30	1	DBEF	in-vitro
N/C(=N\CCC[C@H](N)CNCc1ccccc1N)N[N+](=O)[O-]	13517961	QUKNJUOIFWDXRP-NSHDSACASA-N	309.374	-0.438	30	1	DBEF	
CCO/N=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13762056	DQTJYKUUNJPXRM-XHMRYANQSA-N	308.298	-0.950	30	1	DBEF	
N#CCc1c(N)nc(N)nc1OCCOCP(=O)(O)O	27560941	DBBYNEFCHSEPIW-UHFFFAOYSA-N	303.215	-0.762	30	1	DBEF	
Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@H]4O[C@@H]43)c3ncnc1c23	100857912	XBOPUDPVRIGBOA-LJUQJJLCSA-N	302.294	-0.443	30	1	DBEF	
Cc1cccc(O)c1C(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1O	85931122	ZJIDZZXKQOJXMR-HONMWMINSA-N	308.286	-0.551	30	1	DBEF	in-man
C[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@H]2C(=O)C[C@@H]([C@]3(O)C=CC(=O)CC3)O[C@@H]12	2356409082	YGUAXNXLPIJCHU-OYKDOJMNSA-N	324.373	-0.013	30	1	DBEF	
C=CCO[C@H](Cn1cc(C)c(=O)[nH]c1=O)OCP(=O)(O)O	45393222	RPQMLFZKSAMSHG-VIFPVBQESA-N	320.238	-0.474	30	1	DBEF	
CC(=O)N[C@H](C(=N)NOC(C)=O)C(=O)NCc1ccccc1	49836661	AOPNZGUHEMMFMG-GFCCVEGCSA-N	306.322	-0.148	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3O[C@H]2[C@H](O)[C@@H]3O)cc1	2356479040	AWVNSGQPCYKWDY-LBELIVKGSA-N	316.331	-0.454	30	1	DBEF	
C[C@@H]1C(=O)C=C2[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C	38207618	IUISDLCKJRHPNM-KJTHAHTOSA-N	308.286	-0.898	30	1	DBEF	biogenic,in-vitro
CN1CC(=O)N(CC(=O)NO)C(=O)C12C1CC3CC(C1)CC2C3	72107049	ONBUBDDCNJBLAI-UHFFFAOYSA-N	321.377	-0.013	30	1	DBEF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C(=C[C@H](O)[C@](C)(O)[C@H]1O)C2=O	2356719975	MLOZPTTXVAPEPM-QSJNVLDBSA-N	322.313	-0.341	30	1	DBEF	
CO[C@@H]1O[C@H](CNCc2ccc(C#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174807	ICHXCPZYBKBHLD-ARILJUKYSA-N	308.334	-0.898	30	1	DBEF	
O=C(NO)[C@H](O[C@H]1CCCO1)[C@@H](CCO)O[C@@H]1CCCO1	27084905	RAALVJUVPKVLPA-WISYIIOYSA-N	305.327	-0.082	30	1	DBEF	
CN(C/C(O)=N/S(=O)(=O)c1ccc(CCO)cc1)C(=N)N	27193231	YACUPCZEGXPESB-UHFFFAOYSA-N	314.367	-0.308	30	1	DBEF	
C[C@@H]1[C@@H]2O[C@H]([C@]3(O)C=CC(=O)CC3)CC(=O)[C@H]2[C@@H](O)[C@H](C)[C@@H]1O	2356409083	YGUAXNXLPIJCHU-SSDBLWLDSA-N	324.373	-0.013	30	1	DBEF	
CON(C)S(=O)(=O)/N=C(\O)C1=C(N2CCCC2)COC1=O	36388864	WQYAOCJLIIVLMR-UHFFFAOYSA-N	319.339	-0.412	30	3	DBEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2C)[C@@H]1O	2356295099	FPRAGSPXHRGUCD-VEGXAWMVSA-N	308.338	-0.298	30	1	DBEF	
C[C@@H]1COC(=O)[C@@H]2O[C@](C)(O)[C@]3(CC=C(CO)C(=O)[C@@H]3O)[C@@H]12	2356335010	RTTDYIKRWSMBLP-DSCVKUBOSA-N	312.318	-0.858	30	1	DBEF	
COC1=CC(=CNNc2nc(=O)[nH]nc2C)C=C(OC)C1=O	13130283	GBVMJMWCVCDOJA-UHFFFAOYSA-N	305.294	-0.083	30	3	DBEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC#CC)c1=O	96284198	OLQXVSOYOOMEQI-CQSZACIVSA-N	314.389	-0.016	30	1	DBEF	
NC1=Cc2nccc3cn([C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c(c23)C1=O	2356654295	PZILCNZKSFYTDG-KYQLBWAOSA-N	317.301	-0.856	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3O[C@H]2[C@@H](O)[C@H]3O)cc1	2356479041	AWVNSGQPCYKWDY-MLGHIDQZSA-N	316.331	-0.454	30	1	DBEF	
COC1=C(NCCCC[C@@H](N)C(=O)O)C[C@@](O)(CO)CC1=O	2356836997	LFXJZRGVICKOLP-OTYXRUKQSA-N	316.354	-0.898	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@H](O)[C@](C)(O)[C@H]1O)C2=O	13312289	VEGRZYSJCNPLRM-HNHYXYPQSA-N	320.297	-0.047	30	1	DBEF	biogenic
COC1=C(NCCCC[C@H](N)C(=O)O)C[C@@](O)(CO)CC1=O	2356836998	LFXJZRGVICKOLP-XPTSAGLGSA-N	316.354	-0.898	30	1	DBEF	
CN(C)C(=N)/N=C(\N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	299818986	BUCIFZULZLODOK-UHFFFAOYSA-N	314.327	-0.316	30	1	DBEF	
CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356312647	ASFORWUCPCKFPY-VXUPGSCNSA-N	320.338	-0.218	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@H](O)[C@@](C)(O)[C@H]1O)C2=O	13312290	VEGRZYSJCNPLRM-CIISACIHSA-N	320.297	-0.047	30	1	DBEF	biogenic
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2C)[C@@H]1O	2356295098	FPRAGSPXHRGUCD-LBELIVKGSA-N	308.338	-0.298	30	1	DBEF	
CNCCc1cn(C)c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O	103258209	OCNCAPYCQCHGBT-UHFFFAOYSA-N	321.358	-0.133	30	1	DBEF	
Cc1c(C#N)c(N)n([C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	17260923	NKPMWJMPNXTMQG-WYFGTUCQSA-N	322.346	-0.537	30	1	DBEF	
CCO/N=C/[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49000245	DQTJYKUUNJPXRM-SCBVIWKSSA-N	308.298	-0.950	30	1	DBEF	
CC1=CC(=O)CC(C)(C)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356610664	SCGSEQMMGAPFBT-WZBKEBKWSA-N	316.350	-0.883	30	1	DBEF	
C=C(CNC(=O)[C@H](CC(C)C)NC(=O)CN)P(=O)(O)O	39626884	PKZPYYXQFPLSBL-VIFPVBQESA-N	307.287	-0.716	30	1	DBEF	
C=C(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1SCC(C)=O	618016122	UFAWXRPUVSJORO-OPQQBVKSSA-N	312.395	-0.050	30	1	DBEF	
O=C[C@H]1[CH][CH][CH][C@@H]2C(=O)N3CC[C@H]4[CH][C@@H](O)[C@H](O)[CH][C@@H]4[C@H]3[CH][C@@H]12	238747681	WMWHYOXNNLCBES-ZSJMCZNZSA-N	315.369	-0.144	30	1	DBEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2C(C)C)N1C	2356811126	BELXGRIXLSULJH-FMKPAKJESA-N	320.437	-0.203	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](O)[C@H](O3)[C@H]2O)cc1	238749039	USRJSECEWRFKMI-BNDIWNMDSA-N	316.331	-0.454	30	1	DBEF	
C=C(C)[C@@H]1[C@H](O)C(=O)[C@]2(C)[C@]3(CO3)[C@@H]3O[C@@H]3[C@]2(O)[C@@H]1C(=O)OC	2356865023	WITKVDWPSHRWDC-NQXZRMAWSA-N	324.329	-0.801	30	1	DBEF	
C=C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O	1536672	ROSOTDMRFMYKGI-ZCFIWIBFSA-N	315.226	-0.592	30	1	DBEF	
CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	101554703	VZSLDWKNYXFVNT-ADUPDYIFSA-N	305.415	-0.487	30	1	DBEF	
CCC=C1C=CC(=O)[C@H](O)[C@]12C(=O)N(OC)[C@](C)(OC)[C@H]2O	2356636135	WLTPKEUARATQBE-CTHBEMJXSA-N	311.334	-0.064	30	1	DBEF	
C[C@H](OCc1ccccc1)[C@H](NC(=O)C(=O)NO)C(=O)N(C)C	13439883	AWCFKZLKKUVLGN-JQWIXIFHSA-N	323.349	-0.330	30	1	DBEF	
NC(=O)c1nc(C#Cc2ccccc2F)n(COCCO)n1	40429552	XLRBGNMKTDABMF-UHFFFAOYSA-N	304.281	-0.118	30	1	DBEF	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2OS(=O)(=O)O	13781318	FRMKQGWCIKABQF-RQJHMYQMSA-N	308.312	-0.059	30	1	DBEF	
C#CCN(C)CC[C@@H]1CC[C@@H](O)[C@H](C(=O)N2CCOCC2)O1	2356842224	MMADWXLPOOFAOM-RRFJBIMHSA-N	310.394	-0.291	30	1	DBEF	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H]1N[C@@H]31	100806760	AVQKBCXTSUBBSU-IMTBSYHQSA-N	302.290	-0.278	30	1	DBEF	
CC(=O)/C=C/C[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12	25963529	MVFOBYCNFIYDLC-RIYCMKSISA-N	315.347	-0.034	30	1	DBEF	
C=C1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C)C)nc(N)nc21	34492932	RDKGSRQHXUXGDP-VFWDIBGWSA-N	306.326	-0.719	30	1	DBEF	
O=C1NNC(=O)[C@@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	40423559	WTDZQIBHGGRTSN-ZDUSSCGKSA-N	316.298	-0.456	30	1	DBEF	
CCCCCCCCO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2	195506233	ATGBDFLYNQWXPP-QFEQQRJNSA-N	304.383	-0.042	30	1	DBEF	
O=C(Nc1ccccc1)O/N=C1\O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	36323386	GPIOBIZYEXDBSE-MLLNKXKVSA-N	312.278	-0.978	30	1	DBEF	
CCCC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356436379	KFFUYVAWZAAITH-DGADGQDISA-N	310.346	-0.834	30	1	DBEF	
CC(C)(O)[C@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C	103110479	RYEFFICCPKWYML-FZHZCGIUSA-N	310.302	-0.867	30	1	DBEF	
O=C(Cc1ccc2c(O)nc(O)nc2n1)ON1C(=O)CCC1=O	587559469	YRABTDZUOYFTOZ-UHFFFAOYSA-N	318.245	-0.414	30	1	DBEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(O)c1	85809119	SUXVWSIPTXXPOZ-JARUQAPTSA-N	312.318	-0.701	30	1	DBEF	in-man
O=C1CC[C@H](N2C(=O)c3ccc(C#CCO)cc3C2=O)C(=O)N1	45364896	HQOKBUZNZQOYFF-LBPRGKRZSA-N	312.281	-0.568	30	1	DBEF	
CCCCCCCCO[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2	195506231	ATGBDFLYNQWXPP-DEPYFDJDSA-N	304.383	-0.042	30	1	DBEF	
Cc1cn([C@H]2C[C@H](C#N)[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O	27523539	MIRKYLNDEGZDCZ-IWSPIJDZSA-N	315.222	-0.550	30	1	DBEF	
N#Cc1nc2nc(-c3cc(S(N)(=O)=O)c[nH]3)nc-2[nH]c1C#N	586929783	JNQTYNLNUBLAFY-UHFFFAOYSA-N	314.290	-0.310	30	1	DBEF	
C=C(C)CN1[C@H](SCC(C)=O)N[C@@H]2[C@@H]1C(=O)NC(=O)N2C	618016120	UFAWXRPUVSJORO-GBIKHYSHSA-N	312.395	-0.050	30	1	DBEF	
CNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](SC)[C@@H](O)[C@H]1O	653846525	KOEXUQYOCVCFDP-IWXIMVSXSA-N	322.350	-0.321	30	1	DBEF	
C#CCn1c(=O)c(CO)cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	1772604628	MKAYURJWIZOMPK-HBNTYKKESA-N	321.293	-0.906	30	1	DBEF	
COc1ccc2c(c1)NCCN(CC(=O)NO)S2(=O)=O	13518121	KDIMQQWECGDHDT-UHFFFAOYSA-N	301.324	-0.383	30	1	DBEF	
CO[C@@H]1O[C@H](CNCc2ccc(C#N)cc2)[C@@H](O)[C@H](O)[C@@H]1O	96174809	ICHXCPZYBKBHLD-NIFZNCRKSA-N	308.334	-0.898	30	1	DBEF	
COC(=O)CS/C(=N\O)c1nc(OC)nc(N(C)C)n1	621477667	HSBXYNFAWMWKFB-ZSOIEALJSA-N	301.328	-0.012	30	1	DBEF	
CC(=O)OC[C@H]1O/C(=N/S(N)(=O)=O)CC[C@H]1OC(C)=O	169729559	XLDOSUQIBKLRGQ-JARRNNGKSA-N	308.312	-0.738	30	1	DBEF	
C=CCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	238736248	JJWCPVLNGCKJFV-KJWHEZOQSA-N	312.318	-0.701	30	1	DBEF	
CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	101554697	VZSLDWKNYXFVNT-JYBHGSPCSA-N	305.415	-0.487	30	1	DBEF	
CCCCCCCCNC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	103300144	HZFSAKDCLLEWSZ-XJFOESAGSA-N	317.430	-0.370	30	1	DBEF	
O=C(COP(=O)(O)O)N(O)CCCCOP(=O)(O)O	58638510	GZQWGEFAYHQQKX-UHFFFAOYSA-N	323.131	-0.797	30	1	DBEF	in-vitro
Cc1cccc(O)c1C(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1O	40915879	ZJIDZZXKQOJXMR-LERXQTSPSA-N	308.286	-0.551	30	1	DBEF	endogenous,in-man
CC(C)(C)C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27737320	KMHRCSGUICDEBP-QJPTWQEYSA-N	308.334	-0.425	30	1	DBEF	
C=C(C)C#C[C@@]1(O)[C@@H](O)[C@@H]2O[C@]23C[C@@H](O)C(C)(C)O[C@H]3[C@H]1O	2356436438	LUPPOXJBXPWYAB-OLBNNLPLSA-N	310.346	-0.902	30	1	DBEF	
C[C@@H]1[C@@H]2O[C@H]([C@]3(O)C=CC(=O)CC3)CC(=O)[C@H]2[C@H](O)[C@H](C)[C@@H]1O	2356409080	YGUAXNXLPIJCHU-DMJDAGJASA-N	324.373	-0.013	30	1	DBEF	
O=C1C=CC=C/C1=C1/N=C(SCC(=O)N2CCOCC2)NN1	104026229	JIFDYMRFDZWDJW-JLHYYAGUSA-N	320.374	-0.051	30	3	DBEF	
C[C@H]1CC/C(=N\Nc2nn[nH]n2)c2ncc(C(=O)O)c(=O)n21	40466065	AMOYXTMCUCKGGV-HUNBHSMMSA-N	304.270	-0.374	30	1	DBEF	
N[C@@H](CNC(=O)[C@@H](N)CS)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72142686	ZECVRBKNIJWEHF-DCAQKATOSA-N	314.367	-0.671	30	1	DBEF	
C=CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13152260	WTYYPLSFICPDGL-PZWLIILKSA-N	307.310	-0.964	30	1	DBEF	
CCCCCCCCO[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@]12CO2	73370035	ATGBDFLYNQWXPP-DXUDUQDWSA-N	304.383	-0.042	30	1	DBEF	
NC(N)=NS(=O)(=O)c1ccc(N/N=C2/CCOC2=O)cc1	6535862	LOLNFYQUHDUQSL-DHDCSXOGSA-N	311.323	-0.637	30	1	DBEF	
CC(=O)N[C@@H](C(=N)NOC(C)=O)C(=O)NCc1ccccc1	49836659	AOPNZGUHEMMFMG-LBPRGKRZSA-N	306.322	-0.148	30	1	DBEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N2/C1=N/C	102884984	BZAHIRFDMPIELY-UHKUEQQVSA-N	322.365	-0.845	30	3	DBEF	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)ON1C(=O)CCCC1=O	43322860	NSOQNTZEYPNPNN-AATRIKPKSA-N	307.262	-0.618	30	1	DBEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N(C)C)c12	103250652	FODUIMWZKXSZFU-SDBHATRESA-N	318.333	-0.910	30	1	DBEF	
C[C@]1(O)[C@@H](n2cc(C#N)c3c(NO)ncnc32)O[C@H](CO)[C@H]1O	28342693	FYALEAVVCHBVQN-HRHBAESBSA-N	321.293	-0.894	30	1	DBEF	
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1-n1ccnc1	13763148	PKBDXIMDIMTNMJ-UHFFFAOYSA-N	307.335	-0.311	30	1	DBEF	
Cc1ncc(Cn2cc(CCOS(C)(=O)=O)nn2)c(N)n1	144851405	RQMSKWZNZRNVRN-UHFFFAOYSA-N	312.355	-0.474	30	1	DBEF	
C=CCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@@H](C)CN2	82212474	VYBFFZDZGMLGJR-QMMMGPOBSA-N	322.321	-0.316	30	1	DBEF	
COc1ccc2c(c1)NCN([C@H](C)C(=O)NO)S2(=O)=O	13518109	FWIXCOHQTREFPI-SSDOTTSWSA-N	301.324	-0.037	30	1	DBEF	
O=c1[nH]c2nccnc2c(=O)n1OS(=O)(=O)c1ccccc1	40631484	FVICSAGIQWZZGN-UHFFFAOYSA-N	320.286	-0.703	30	1	DBEF	
CC(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1	48998842	LLXDAYCEXXACPY-GFCCVEGCSA-N	311.411	-0.402	30	1	DBEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](OC(C)C)[C@@H]1O	2356665927	GRWCSLLBBXYPDI-JJEKRJTGSA-N	303.355	-0.072	30	1	DBEF	
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@]14C	100060819	RYEFFICCPKWYML-KOYNWTMHSA-N	310.302	-0.867	30	1	DBEF	in-vitro
CSCC[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100387554	OQGMCJRIELLXLY-ZETCQYMHSA-N	305.404	-0.478	30	1	DBEF	endogenous,in-vitro
CSc1c(C#N)c2c(=O)[nH]c(N)nc2n1C[C@@H](O)CCO	5890014	OXAHZVDNEHRIAG-LURJTMIESA-N	309.351	-0.356	30	1	DBEF	
O=CC#Cc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1772635871	CLVNVQCWIHUJAV-LLVKDONJSA-N	310.265	-0.362	30	1	DBEF	
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1OC(=O)[C@]34O[C@H]3C[C@@]2(O)[C@]14C	14655816	RYEFFICCPKWYML-NVFIXYRCSA-N	310.302	-0.867	30	1	DBEF	in-vitro
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	28968483	SUXVWSIPTXXPOZ-UXXRCYHCSA-N	312.318	-0.701	30	1	DBEF	biogenic,in-vitro
C[C@H](CO)C[C@]1(C)OC(CC2(O)CC(=O)NC(=O)C2)=CC1=O	2356688724	KCVWUANWRXFBMQ-XPTSAGLGSA-N	311.334	-0.195	30	1	DBEF	
Cc1cccc(O)c1C(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1O	14811316	ZJIDZZXKQOJXMR-BPNCWPANSA-N	308.286	-0.551	30	1	DBEF	endogenous,in-man
C=C1[C@@H](n2cc(Br)c(N)nc2=O)O[C@H](CO)[C@@H]1O	27978392	RUDYESOPLCFJPW-BHNWBGBOSA-N	318.127	-0.605	30	1	DBEF	
C=CCNC(=S)N/N=C/c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]	49803196	SKFBCDAXCFVQHF-CXUHLZMHSA-N	319.390	-0.602	30	1	DBEF	
C=C[C@@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O	5853074	ROSOTDMRFMYKGI-LURJTMIESA-N	315.226	-0.592	30	1	DBEF	
Cc1cccc(O)c1C(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@H]1O	14811322	ZJIDZZXKQOJXMR-ZLKJLUDKSA-N	308.286	-0.551	30	1	DBEF	endogenous,in-man
COc1ccc(N2C(=O)[C@@H](N3C(=O)C=CC3=O)[C@@H]2C=O)cc1	6411292	LIGPYBFRILLHOR-FZMZJTMJSA-N	300.270	-0.097	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H](O)[C@](C)(O)C1	2356456641	LWVJBIHQFDYBOY-HRCADAONSA-N	320.297	-0.047	30	1	DBEF	
OC[C@@H]1O[C@@H](O/N=C/c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O	40540434	NYMKKMJYWMUJPC-JBNHKCAJSA-N	322.317	-0.682	30	1	DBEF	
CCCCS(=O)(=O)On1c(=O)[nH]c2nccnc2c1=O	40639560	BTTALKRVMQBMEZ-UHFFFAOYSA-N	300.296	-0.962	30	1	DBEF	
N[C@@H](CCCC/N=C(\C[C@@H](O)CCC(=O)O)C(=O)O)C(=O)O	98209142	SZZIBLQGBUJBOW-GLLKNPCHSA-N	318.326	-0.290	30	1	DBEF	in-vitro
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H]3OC[C@H](O)[C@H]2O3)cc1	2356479236	IYLIJFQDEUGDFZ-CLPYTZEMSA-N	316.331	-0.454	30	1	DBEF	
C=CCc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1	85809127	SUXVWSIPTXXPOZ-VYDRJRHOSA-N	312.318	-0.701	30	1	DBEF	in-man
COCCNC(=O)c1ccc2c(c1)[n+](=O)c(O)c(C#N)n2O	95573005	ISBOXIIDTNIHPC-UHFFFAOYSA-O	305.270	-0.253	30	1	DBEF	
O=C(NC1=CC(=O)[C@]2(CO)O[C@@H]2C1=O)c1cccc(Cl)c1O	13385228	WJXATQQNIQELOK-OCCSQVGLSA-N	323.688	-0.059	30	1	DBEF	biogenic
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c(N)nc1=O	27978389	RUDYESOPLCFJPW-ZXFLCMHBSA-N	318.127	-0.605	30	1	DBEF	
N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C(N)=O)nc1	13522777	CSLLIILSTYHGEX-LBPRGKRZSA-N	316.365	-0.569	30	1	DBEF	
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N/C)N21	104188819	FGADAGZAGHUKHZ-SXESZWPPSA-N	322.365	-0.845	30	3	DBEF	
CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	101554686	VZSLDWKNYXFVNT-SOAFEQHCSA-N	305.415	-0.487	30	1	DBEF	
O=C(CNS(=O)(=O)CCc1ccc2c(c1)OCO2)NO	96270324	AQWIHDVVCANJLS-UHFFFAOYSA-N	302.308	-0.617	30	1	DBEF	
CCCCCCCC/N=C1/NC[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	95585925	DGGJYTDCPYQDLL-MEBFFEOJSA-N	315.414	-0.609	30	1	DBEF	
N/C(=N\CCC[C@H](N)CNCCc1cccc(N)c1)N[N+](=O)[O-]	13517973	JUCBPCYBZJHEEP-ZDUSSCGKSA-N	323.401	-0.396	30	1	DBEF	
C[C@@]12O[C@@H]1[C@H](O)[C@]1(O)C(=O)c3c(O)cccc3O[C@@]1(C)[C@H]2O	1911577559	VDMPXFOSJBDDAT-ZLCQRPCESA-N	308.286	-0.650	30	1	DBEF	
C=C(C)[C@@H]1[C@H](O)C(=O)[C@@]2(C)[C@@](O)([C@H]1C(=O)OC)[C@H]1O[C@H]1[C@@]21CO1	2356865022	WITKVDWPSHRWDC-LJUKGPGWSA-N	324.329	-0.801	30	1	DBEF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N=[N+]=[N-])nc(N)nc21	653730604	YHBVMABSFVHUAE-GITKWUPZSA-N	322.285	-0.648	30	1	DBEF	
C=C(C)C#C[C@]1(O)[C@H](O)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O	2356436435	LUPPOXJBXPWYAB-BRILOECPSA-N	310.346	-0.902	30	1	DBEF	
COc1ncnc2c1c(C#N)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28356430	PPFXSCPTCYXEAZ-KNJXUWEQSA-N	320.305	-0.687	30	1	DBEF	
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O	49015251	GXEJQKBDCVCORC-UWVGGRQHSA-N	316.427	-0.994	30	1	DBEF	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@@H]1[C@@]1(O)C[C@@H]3O[C@@]34C(=O)O[C@@H]2[C@]14C	169356077	RYEFFICCPKWYML-NDUJHLQKSA-N	310.302	-0.867	30	1	DBEF	
O=C1N2C[C@@H](CC[C@H]2Cn2ccnn2)N1OS(=O)(=O)O	1857541715	BZZXEKLXKNYODO-JGVFFNPUSA-N	303.300	-0.719	30	1	DBEF	
C[C@H]1[C@@H](O)[C@@H](C)[C@H](O)[C@H]2C(=O)C[C@@H]([C@]3(O)C=CC(=O)CC3)O[C@@H]12	2356409081	YGUAXNXLPIJCHU-HGGNUCQFSA-N	324.373	-0.013	30	1	DBEF	
C/C(=N\NC(=N)N)c1cc(/C(C)=N/NC(=N)N)c(O)cc1O	27321750	DDGGVPDVMXVYNH-QJZPKIEXSA-N	306.330	-0.488	30	1	DBEF	
CCC(CC)C(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356742388	PRBPRCRNYPOLRX-CUAHWVMCSA-N	309.384	-0.257	30	1	DBEF	
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3C[C@H](O)[C@](C)(O)[C@H](O)[C@H]3[C@]12O	15153713	MAJSRJMNSSVXFN-SGRWZXTPSA-N	300.351	-0.859	30	1	DBEF	biogenic
N=C(N)NCCC[C@@H](NOC(=O)Cc1ccccc1)C(=O)O	71789602	GKZGIXROSOHROS-LLVKDONJSA-N	308.338	-0.007	30	1	DBEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC)c12	103253261	LIGVYAMRKAIPPI-IDTAVKCVSA-N	304.306	-0.934	30	1	DBEF	
Cc1ccc(N=C[C@@H]2CN=C3NC(=N)NC(=O)[C@@H]3N2C=O)cc1	584905585	UDYJDSNAUDQZNM-VXGBXAGGSA-N	312.333	-0.041	30	1	DBEF	in-vitro
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(C)cn2)[C@H]1O	2356409864	UYVQYGZXTCFJBS-KVSVUVNWSA-N	308.338	-0.298	30	1	DBEF	
CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	40165246	ASFORWUCPCKFPY-BYNIDDHOSA-N	320.338	-0.218	30	1	DBEF	endogenous,in-man
CO[C@H]1O[C@H](CNCc2ccc(C#N)cc2)[C@@H](O)[C@H](O)[C@@H]1O	96174808	ICHXCPZYBKBHLD-MRLBHPIUSA-N	308.334	-0.898	30	1	DBEF	
C[C@H](CO)C[C@@]1(C)OC(CC2(O)CC(=O)NC(=O)C2)=CC1=O	1857610098	KCVWUANWRXFBMQ-LKFCYVNXSA-N	311.334	-0.195	30	1	DBEF	
C[C@H](Cn1cc[n+](C)c1/C=N/O)NS(=O)(=O)C(F)(F)F	28769352	BGCPTWHZKKQRKD-SSDOTTSWSA-O	315.297	-0.052	30	1	DBEF	
CS[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](O)[C@@H]1O	653847659	SEXVKZRPNMKFIH-LRMGWDNHSA-N	308.323	-0.780	30	1	DBEF	
C[C@@H]1COC(=O)[C@@H]2O[C@](C)(O)[C@]3(CC=C(CO)C(=O)[C@@H]3O)[C@H]12	2356335009	RTTDYIKRWSMBLP-DAFZBXOESA-N	312.318	-0.858	30	1	DBEF	
COc1ccc(S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO)cc1	13835718	UHNNTTJWQVSHSC-GZMMTYOYSA-N	315.351	-0.709	30	1	DBEF	
CC1=C2[C@H]3OC(=O)[C@@]4(CC[C@@H]5O[C@]5(C)C[C@]2(O)OC1=O)O[C@@H]34	2356417980	SZRZCMLKHDXJRR-OCILJUCNSA-N	308.286	-0.047	30	1	DBEF	
C[C@H]1CCC(=NNc2nn[nH]n2)c2ncc(C(=O)O)c(=O)n21	253634076	AMOYXTMCUCKGGV-YFKPBYRVSA-N	304.270	-0.374	30	1	DBEF	
CC1=CC(=O)CC(C)(C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356610662	SCGSEQMMGAPFBT-QTJJRWQNSA-N	316.350	-0.883	30	1	DBEF	
C#CCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@@H](O)[C@@]1(C)O	169332717	YVFVDFCROVYESJ-KWCYVHTRSA-N	317.305	-0.835	30	1	DBEF	
C[C@@H]1COC(=O)[C@@H]2O[C@](C)(O)[C@]3(CC=C(CO)C(=O)[C@H]3O)[C@H]12	2356335011	RTTDYIKRWSMBLP-RVAZFSPCSA-N	312.318	-0.858	30	1	DBEF	
CSCCC(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O	100385955	NQWBVGISPQJUFC-ZETCQYMHSA-N	305.404	-0.478	30	1	DBEF	endogenous,in-vitro
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)CCN	27857462	KGFJMPMGHNMLHU-UHFFFAOYSA-N	308.426	-0.211	30	1	DBEF	
ON=C[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O	253920723	OEKBYZZVMMPVQQ-QYVSTXNMSA-N	320.309	-0.520	30	1	DBEF	
CC(=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H]1O[C@H]12)CO	2356347221	LIKBIUGHUYXDOH-JZOZJWAWSA-N	312.362	-0.107	30	1	DBEF	
CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cccs1)C(N)=O	29555632	OZXIYZNXXYARHF-UWVGGRQHSA-N	315.420	-0.305	30	1	DBEF	
CC#CSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49792587	BVZRFAXRAGNGMS-HMMKDHSLSA-N	321.362	-0.258	30	1	DBEF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C(=C[C@H](O)[C@@](C)(O)[C@H]1O)C2=O	2356719973	MLOZPTTXVAPEPM-MIHSHTPBSA-N	322.313	-0.341	30	1	DBEF	
Cc1cn([C@H]2C[C@H](F)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	6521362	KIEUYYVPJIIRHO-DJLDLDEBSA-N	322.314	-0.553	30	1	DBEF	
NCC(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)CN	42965801	BPSFXGOPWGQITK-AKZRSSKFSA-N	322.408	-0.878	30	1	DBEF	
Cc1c(C#N)c(N)n([C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(=S)c1C#N	105530987	NKPMWJMPNXTMQG-QFOLPQNPSA-N	322.346	-0.537	30	1	DBEF	
C=C1CO[C@@]2(O)C[C@@H](C)[C@@H]3C[C@@H](O)[C@](C)(O)[C@H](O)[C@H]3[C@@]12O	238758856	MAJSRJMNSSVXFN-IEOPTKAOSA-N	300.351	-0.859	30	1	DBEF	
C[C@@](C#N)(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356410121	BVSVUCYOSOOCBR-QZOBBIQNSA-N	309.318	-0.758	30	1	DBEF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N	5812131	MIUUPVPBBJBRET-RYUDHWBXSA-N	313.402	-0.516	30	1	DBEF	biogenic
C=CCOc1ccc([C@H](CO)NC[C@H]2NC[C@H](O)[C@@H]2O)cc1	49050340	VTILUTLLIVHFFV-FXUDXRNXSA-N	308.378	-0.432	30	1	DBEF	
COc1ccc(S(=O)(=O)N/N=C/c2no[n+]([O-])c2C)cc1	1857556089	XULQXYPANMIJDT-KPKJPENVSA-N	312.307	-0.063	30	1	DBEF	
O=CC#Cc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1772635872	CLVNVQCWIHUJAV-NSHDSACASA-N	310.265	-0.362	30	1	DBEF	
C#CCOc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27079401	QJXBESLQNMJFIR-SZEHBUNVSA-N	307.266	-0.493	30	1	DBEF	
C=CCn1c(O)c(/C=N\CCN2CCNCC2)c(O)nc1=O	1779598616	QKAWJFFUUDOQCR-YBEGLDIGSA-N	307.354	-0.835	30	1	DBEF	
CCCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	101345277	VRJPTDKBAXVMJT-KUNQJQEJSA-N	319.442	-0.097	30	1	DBEF	
COc1ccc(N2C(=O)[C@H](N3C(=O)C=CC3=O)[C@@H]2C=O)cc1	5843508	LIGPYBFRILLHOR-SMDDNHRTSA-N	300.270	-0.097	30	1	DBEF	
OCC/N=C1/C(O)=C(N2CC2)/C(=N\CCO)C(O)=C1N1CC1	101302725	WYYJRZJRUYMCQR-KAVGSWPWSA-N	308.338	-0.963	30	1	DBEF	
COC(=O)C(=O)NC/C(O)=N/S(=O)(=O)c1ccccc1	26637241	MZRWBRKCSBZDGT-UHFFFAOYSA-N	300.292	-0.379	30	1	DBEF	
NCCc1ccccc1NC[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-]	13517988	GVFOIXTVPJBFRA-LBPRGKRZSA-N	323.401	-0.197	30	1	DBEF	
NC1=Cc2nccc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(c23)C1=O	40936799	PZILCNZKSFYTDG-SEWBAHNZSA-N	317.301	-0.856	30	1	DBEF	
CO/N=C1\CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	13555863	GULFTNWMBQBESD-CXUHLZMHSA-N	310.335	-0.454	30	1	DBEF	
COc1ccc(C#Cc2nc(C(N)=O)nn2COCCO)cc1	40976435	IVPBNCYRWBHCKK-UHFFFAOYSA-N	316.317	-0.248	30	1	DBEF	
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c(=O)[nH]c1=O	27885225	JIQULXXQLZTFGZ-ZXFLCMHBSA-N	319.111	-0.894	30	1	DBEF	
C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2nc(N)nc(N)c12	82154221	IMRDETMEUQXNBR-OGGGOHNGSA-N	321.312	-0.444	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H]3OC[C@@H](O)[C@H]2O3)cc1	2356479238	IYLIJFQDEUGDFZ-VEGXAWMVSA-N	316.331	-0.454	30	1	DBEF	
O=C(O)C1=C/C(=C/C=[N+]2/CCC[C@@H]2C(=O)O)C[C@@H](C(=O)O)N1	71756654	RJIIQBYZGJSODH-WDEREUQCSA-O	309.298	-0.342	30	1	DBEF	endogenous,in-man
C[C@@H](CO)C[C@@]1(C)OC(CC2(O)CC(=O)NC(=O)C2)=CC1=O	2356688725	KCVWUANWRXFBMQ-YMTOWFKASA-N	311.334	-0.195	30	1	DBEF	
COc1ccc(S(=O)(=O)N(CC(=O)O)CC(=O)NO)cc1	40407300	QVAVQQVTOJMLHH-UHFFFAOYSA-N	318.307	-0.724	30	1	DBEF	
NC(=O)c1nc(C#CC2(O)CCCCC2)n(COCCO)n1	40957546	LOFMAUGPYXWTDA-UHFFFAOYSA-N	308.338	-0.610	30	1	DBEF	
Cn1nc(N)c2cn([C@H]3O[C@H](CO)[C@H]4O[C@H]34)c3ncnc1c23	100857908	XBOPUDPVRIGBOA-WRNXMPKJSA-N	302.294	-0.443	30	1	DBEF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CC(=O)O	26401754	FAPMRBATVWJMAC-AAEUAGOBSA-N	322.317	-0.402	30	1	DBEF	
CC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O	49125601	ABSKMPMHVKWFMG-UWVGGRQHSA-N	315.395	-0.754	30	1	DBEF	
C[C@@H]1COC(=O)[C@@H]2O[C@](C)(O)[C@]3(CC=C(CO)C(=O)[C@H]3O)[C@@H]12	2356335008	RTTDYIKRWSMBLP-CFWWWXGGSA-N	312.318	-0.858	30	1	DBEF	
C=C(C)[C@H]1[C@@H]2O[C@@H]3C[C@](O)([C@@H]1C(=O)OC)[C@]1(C)[C@H]2OC(=O)[C@]31O	238771985	QYUXGWKGANGESL-OHFDQVKHSA-N	324.329	-0.454	30	1	DBEF	
C#CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13489709	CJSBNVISPGBPAD-WOUKDFQISA-N	307.335	-0.648	30	1	DBEF	
C[C@@H](OCc1ccccc1)[C@H](NC(=O)C(=O)NO)C(=O)N(C)C	13439881	AWCFKZLKKUVLGN-PWSUYJOCSA-N	323.349	-0.330	30	1	DBEF	
O=CC#Cc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	45389549	RFJYZMBFQAISRV-GFCCVEGCSA-N	310.265	-0.362	30	1	DBEF	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@]14C	102965519	RYEFFICCPKWYML-GEZBHLKGSA-N	310.302	-0.867	30	1	DBEF	
C#CCN(C)CC[C@@H]1CC[C@@H](O)[C@@H](C(=O)N2CCOCC2)O1	2356842225	MMADWXLPOOFAOM-ZNMIVQPWSA-N	310.394	-0.291	30	1	DBEF	
O=C(CN1C(=O)CNC2(C1=O)C1CC3CC(C1)CC2C3)NO	72108454	UUIIKHIWTNZYFC-UHFFFAOYSA-N	307.350	-0.355	30	1	DBEF	
C[C@@H]1COC(=O)[C@H]2O[C@@](C)(O)[C@@]3(CC=C(CO)C(=O)[C@H]3O)[C@@H]12	1857749502	RTTDYIKRWSMBLP-OINMGDQOSA-N	312.318	-0.858	30	1	DBEF	
O=C(/C=C/c1ccccc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	62178551	PCQTVJXNLYAPQD-HXEHUVJKSA-N	308.330	-0.499	30	1	DBEF	
CC1(C)OC(=O)C(/C=N/[C@@H](CCC(N)=O)C(=O)O)=C(O)O1	4177171	OYPHFLCEOXODKE-ZKHZFVRRSA-N	300.267	-0.145	30	1	DBEF	
CC(=O)/C=C/C[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12	25963524	MVFOBYCNFIYDLC-GEOQJHMLSA-N	315.347	-0.034	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)C[C@](C)(O)[C@H]1O	14724439	FBEVKVYFIPTUOD-NMDNHMNCSA-N	320.297	-0.047	30	1	DBEF	biogenic
C[n+]1ccn(CCCNS(=O)(=O)C(F)(F)F)c1/C=N/O	28769862	LERJUMUBEZVGDH-UHFFFAOYSA-O	315.297	-0.050	30	1	DBEF	
O=C1N2C[C@@H](CC[C@H]2Cn2nccn2)N1OS(=O)(=O)O	1857576724	AELJNFGNDANOKA-JGVFFNPUSA-N	303.300	-0.719	30	1	DBEF	
CCCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O	4134494	KSPORGXVFPIYIQ-QJPTWQEYSA-N	312.370	-0.267	30	1	DBEF	
Cc1c(C#N)c(N)n([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	1647143	NKPMWJMPNXTMQG-SVDPJWKOSA-N	322.346	-0.537	30	1	DBEF	
CCCO[C@@H]1C=C(C(=O)O)C[C@H](/N=C(\N)NC)[C@H]1NC(C)=O	14944903	ROGKFDGNMDXYMW-QJPTWQEYSA-N	312.370	-0.396	30	1	DBEF	
Cc1c(C#N)c(N)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	5540668	NKPMWJMPNXTMQG-MWGHHZFTSA-N	322.346	-0.537	30	1	DBEF	
OC[C@@H]1O[C@@H](O/N=C/CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	28525467	ABBLAIBNIJWCET-SFGFHVGWSA-N	311.334	-0.579	30	1	DBEF	
C[C@H](C#CCN1CCCC1)N(S(C)(=O)=O)S(C)(=O)=O	27638898	RAJLJIMEHRVORU-LLVKDONJSA-N	308.425	-0.305	30	1	DBEF	
CCCC/N=C1\SC[C@@H]2[C@@H](O)[C@@H](O)[C@@H](NC(C)=O)CN12	1772574678	LCHTZTHSQYIVAB-NWUCSGIWSA-N	301.412	-0.200	30	1	DBEF	
Cc1cn([C@@H]2C[C@@H](F)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	29398331	KIEUYYVPJIIRHO-HLTSFMKQSA-N	322.314	-0.553	30	1	DBEF	
CCO/N=C\[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	28635963	DQTJYKUUNJPXRM-YWZWPBOOSA-N	308.298	-0.950	30	1	DBEF	
O=C(CCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO	1857545017	PCCXLPHXFBWWQW-UHFFFAOYSA-N	308.319	-0.248	30	1	DBEF	
N/C(=N\CCC[C@H](N)CNCCc1cccnc1)N[N+](=O)[O-]	13518009	HPQDVOLEJAWTBM-LBPRGKRZSA-N	309.374	-0.583	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@H](O)[C@@](C)(O)[C@@H]1O)C2=O	103241677	VEGRZYSJCNPLRM-AMKSKSKJSA-N	320.297	-0.047	30	1	DBEF	
CC(=O)N[C@@H](CSC(CP(=O)(O)O)=NO)C(=O)O	2356797363	NVJITVZXLOOVCD-YFKPBYRVSA-N	300.229	-0.726	30	1	DBEF	
O=C(NO)[C@H](O[C@@H]1CCCO1)[C@@H](CCO)O[C@H]1CCCO1	27084898	RAALVJUVPKVLPA-WRWGMCAJSA-N	305.327	-0.082	30	1	DBEF	
Cc1cc(-n2cccn2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763146	DCVVJZWVIXUAAR-UHFFFAOYSA-N	321.362	-0.002	30	1	DBEF	
CC/C=C1/C=CC(=O)[C@@H](O)[C@]12C(=O)N(OC)[C@@](C)(OC)[C@@H]2O	1857600983	WLTPKEUARATQBE-KIIIIJNPSA-N	311.334	-0.064	30	1	DBEF	
CNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)C3	1857602256	RGZXJPJLJRWMFO-HWPZZCPQSA-N	319.313	-0.209	30	1	DBEF	
C=C(C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1	40977313	ZOFWFKGGABIZNL-XFIYOXNOSA-N	310.346	-0.059	30	1	DBEF	
C[C@@]1(C[C@@](C)(O)CO)OC(CC2CC(=O)NC(=O)C2)=CC1=O	2356324020	HEACVTKRYGYGRT-CABCVRRESA-N	311.334	-0.195	30	1	DBEF	
CO[C@H](O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	35929919	ZMQIYCANQJPZKK-ZDUSSCGKSA-N	324.314	-0.673	30	1	DBEF	
CC[C@](C)(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](OC(C)C)[C@@H]1O	2356665923	GRWCSLLBBXYPDI-GSZZWUTPSA-N	303.355	-0.072	30	1	DBEF	
COC(=O)/N=C(/N=C(\O)OC)NCCCN1CCN(C)CC1	19364406	LKNSSXLQBVTPHI-UHFFFAOYSA-N	315.374	-0.104	30	1	DBEF	
CC(C)(O)[C@@H]1[C@H]2C(=O)O[C@H]1[C@]1(C)OC(=O)[C@]34O[C@@H]3C[C@]2(O)[C@@]14C	2356448159	QLGCGPWSJYRWNW-SJBRHBTGSA-N	324.329	-0.477	30	1	DBEF	
O=C(O)c1ccc2c(n1)C(=O)C1=C(NC=CS1(=O)=O)C2=O	28654809	GDXFAPJBCPQOTL-UHFFFAOYSA-N	306.255	-0.140	30	1	DBEF	in-vitro
NC(=O)c1nc(C#Cc2cccc(F)c2)n(COCCO)n1	40976917	VREPYRNKHLUDFP-UHFFFAOYSA-N	304.281	-0.118	30	1	DBEF	
C[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	49000048	YBKCUFFKABGOMP-ONGXEEELSA-N	309.391	-0.366	30	1	DBEF	
CC(=O)O/C=C1\CS[C@H]([C@H](C=O)NC=O)N=C1C(=O)O	98208278	FUAVSDQKXSFRBB-FPWZTTFZSA-N	300.292	-0.655	30	1	DBEF	in-vitro
NC(N)=Nc1nc(CCCC/C(N)=N/S(N)(=O)=O)cs1	29481188	YUMVKQPJJYDEPV-UHFFFAOYSA-N	319.416	-0.679	30	1	DBEF	
C[C@@H](C#CCN1CCCC1)N(S(C)(=O)=O)S(C)(=O)=O	27638891	RAJLJIMEHRVORU-NSHDSACASA-N	308.425	-0.305	30	1	DBEF	
CC[C@@]1(O)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	13555826	ZMKXQQMEYVOYEP-CYBMUJFWSA-N	311.363	-0.206	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@H]3OC[C@H](O)[C@H]2O3)cc1	2356479239	IYLIJFQDEUGDFZ-YYHQMBLXSA-N	316.331	-0.454	30	1	DBEF	
C=C(C)[C@@H]1[C@H](O)C(=O)[C@]2(C)[C@]3(CO3)[C@@H]3O[C@@H]3[C@@]2(O)[C@@H]1C(=O)OC	2356865021	WITKVDWPSHRWDC-HNUODBBXSA-N	324.329	-0.801	30	1	DBEF	
CNC(=O)c1cc(C(N)=O)nc2c1C(=O)C(=O)C(Cl)=C2N	169518278	ORFUYWHCDIKVCN-UHFFFAOYSA-N	308.681	-0.828	30	1	DBEF	
C[C@](C#N)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	238768422	BVSVUCYOSOOCBR-JSLGZRHDSA-N	309.318	-0.758	30	1	DBEF	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@@H]1[C@@]1(O)C[C@@H]3O[C@@]34C(=O)O[C@@H]2[C@@]14C	100089817	RYEFFICCPKWYML-KMRCLZOPSA-N	310.302	-0.867	30	1	DBEF	in-vitro
NS(=O)(=O)c1nnc(/N=C(/CCC(=O)O)C(=O)O)s1	5922851	ZWLYVYGBCGSNSD-OQFOIZHKSA-N	308.297	-0.793	30	1	DBEF	
N/C(=N\CCC[C@H](N)CNCCc1ccncc1)N[N+](=O)[O-]	13518012	GMXZJOPNIZHAQE-LBPRGKRZSA-N	309.374	-0.583	30	1	DBEF	
CCCCC#Cc1c(C(N)=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49785870	WVGYPKRWFWYUPC-BPGGGUHBSA-N	323.349	-0.865	30	1	DBEF	
CC(C)(O)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@@]1(O)C[C@@H]3O[C@@]34C(=O)O[C@@H]2[C@]14C	169356076	RYEFFICCPKWYML-ZQDKPOPUSA-N	310.302	-0.867	30	1	DBEF	
NC[C@@H]1C=C(c2cnco2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O	1857604655	RQMMVNCSQSPAIB-XPUUQOCRSA-N	316.295	-0.761	30	1	DBEF	
N#C[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O	169317497	LDSIMCRFVMDJND-RRKCRQDMSA-N	302.084	-0.529	30	1	DBEF	
NC(N)=NC(=O)c1nc(Cl)c(NCCC(=O)O)nc1N	73170125	DIBNYHUXZPZTGK-UHFFFAOYSA-N	301.694	-0.988	30	1	DBEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O	6067400	VEGRZYSJCNPLRM-UHNFBRDESA-N	320.297	-0.047	30	1	DBEF	
C=CCn1c(=O)n([C@@H]2CC[C@@H](CO)C2)c2nc(N)[nH]c(=O)c21	27108914	UBHIHDHVZVOWEG-RKDXNWHRSA-N	305.338	-0.012	30	1	DBEF	
CCCCCCCC/N=C1\OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12	38377610	QJILQIWQVOAQBB-FOERHGQSSA-N	316.398	-0.182	30	1	DBEF	in-vivo
C[n+]1c(/C=N/O)cccc1CCO[n+]1ccc(C(N)=O)cc1	26288611	ODFXUAQKTBQBTK-UHFFFAOYSA-P	302.334	-0.623	30	1	DBEF	
CC(C)(O)[C@@H]1[C@H]2C(=O)O[C@H]1[C@]1(C)OC(=O)[C@]34O[C@@H]3C[C@]2(O)[C@]14C	2356448156	QLGCGPWSJYRWNW-KLSHKXKVSA-N	324.329	-0.477	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3O[C@H]2[C@H](O)[C@H]3O)cc1	2356479043	AWVNSGQPCYKWDY-VEGXAWMVSA-N	316.331	-0.454	30	1	DBEF	
CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@H](C)N1	29064182	JRJAUQDTLMHZTO-AVGNSLFASA-N	308.382	-0.416	30	1	DBEF	
Cc1cc(-n2ccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763132	HVLUYRUZFKMONV-UHFFFAOYSA-N	321.362	-0.002	30	1	DBEF	
Cc1ccc(N=C[C@@H]2CN=C3NC(=N)NC(=O)[C@H]3N2C=O)cc1	584905584	UDYJDSNAUDQZNM-NEPJUHHUSA-N	312.333	-0.041	30	1	DBEF	in-vitro
O=c1nc(/N=C\N2CCOCC2)ccn1[C@@H]1CC[C@@H](CO)O1	53151329	SVXMBRJJAFLTTL-DJUIBRTDSA-N	308.338	-0.095	30	1	DBEF	
NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)cc1)=N/O	1857559416	AWQMLLYUTDWXPW-GXDHUFHOSA-N	301.324	-0.830	30	1	DBEF	
C=CCSc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17300966	MESFUVRJGABYOW-PZWLIILKSA-N	324.362	-0.284	30	1	DBEF	
N#CCOc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27085654	ZBUCRYGAWXPNSN-VDAHYXPESA-N	308.254	-0.602	30	1	DBEF	
C=C1[C@@H](n2cc(Br)c(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	27885233	JIQULXXQLZTFGZ-BHNWBGBOSA-N	319.111	-0.894	30	1	DBEF	
OC[C@@H]1O[C@@H](O/N=C/CCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	40763464	ABBLAIBNIJWCET-OACUAEDPSA-N	311.334	-0.579	30	1	DBEF	
C[C@]12CC/C(=N\N=C(N)N)C[C@@]1(O)CC[C@H]2/C=N/N=C(N)N	43335179	IIMJPONRZVCTFP-NXNOKTMUSA-N	308.390	-0.794	30	1	DBEF	
Cc1cccc(O)c1C(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	85931128	ZJIDZZXKQOJXMR-DDTOSNHZSA-N	308.286	-0.551	30	1	DBEF	endogenous,in-man
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@]14C	7999161	RYEFFICCPKWYML-HBRCONLHSA-N	310.302	-0.867	30	1	DBEF	
C#CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	3832339	XBXUKPOCALYIGN-QYVSTXNMSA-N	321.362	-0.606	30	1	DBEF	
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CS)C(N)=O	49032832	YQVPTMFTAZJKLC-YUMQZZPRSA-N	307.441	-0.653	30	1	DBEF	
C=CCc1ccc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356562926	JJWCPVLNGCKJFV-SEBNEYGDSA-N	312.318	-0.701	30	1	DBEF	
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(C#Cc3ccccc3)cn21	58563706	MYCQSFHHCYIHIO-KBXIAJHMSA-N	300.314	-0.415	30	1	DBEF	
CNc1ncnc2c1ncn2CC(=O)NCCCC(=O)NO	221276312	GPLBIHXKJCVHGA-UHFFFAOYSA-N	307.314	-0.730	30	1	DBEF	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)NO	28714465	PPXZQIWSAYRPBP-CIUDSAMLSA-N	316.358	-0.667	30	1	DBEF	
NC[C@H]1CC([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)=NO1	1857574474	BOJKFVCFRUMZTG-BHNWBGBOSA-N	320.327	-0.907	30	1	DBEF	
CS(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1	13808242	HOSIVTBRRYYOOH-UHFFFAOYSA-N	303.296	-0.138	30	1	DBEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1	85809125	SUXVWSIPTXXPOZ-QRTUWBSPSA-N	312.318	-0.701	30	1	DBEF	in-man
C[C@@H]1[C@@H]2O[C@H]([C@]3(O)C=CC(=O)CC3)CC(=O)[C@@H]2[C@@H](O)[C@H](C)[C@H]1O	238744033	YGUAXNXLPIJCHU-OEZRIIMCSA-N	324.373	-0.013	30	1	DBEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2C(C)C)N1C	2356811127	BELXGRIXLSULJH-IIAWOOMASA-N	320.437	-0.203	30	1	DBEF	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]1N[C@@H]31	29552995	AVQKBCXTSUBBSU-HZGVNTEJSA-N	302.290	-0.278	30	1	DBEF	
CC(=O)O/C=C1\CS[C@@H]([C@@H](C=O)NC=O)N=C1C(=O)O	98208277	FUAVSDQKXSFRBB-SRVLNDGPSA-N	300.292	-0.655	30	1	DBEF	in-vitro
COC1=C(NCCCC[C@@H](N)C(=O)O)C[C@](O)(CO)CC1=O	2356836999	LFXJZRGVICKOLP-YMTOWFKASA-N	316.354	-0.898	30	1	DBEF	
CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	29548373	RLSFLIFVTAGUGJ-RYUDHWBXSA-N	309.391	-0.366	30	1	DBEF	
CCCCCCCC/N=C1/OC[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	103088830	QJILQIWQVOAQBB-KHKYMPQJSA-N	316.398	-0.182	30	1	DBEF	
O=C(O)C1=C/C(=C\C=[N+]2/CCC[C@@H]2C(=O)O)C[C@H](C(=O)O)N1	1531184	RJIIQBYZGJSODH-GHMZBOCLSA-O	309.298	-0.342	30	1	DBEF	endogenous,in-man
O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	95583609	AKXOYOOJKIDBRC-IKFDLSNFSA-N	324.329	-0.793	30	1	DBEF	
NCCc1ccc(NC[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-])cc1	13517994	JJADHNQTHMUGOW-LBPRGKRZSA-N	323.401	-0.197	30	1	DBEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1	14680021	SUXVWSIPTXXPOZ-MRLBHPIUSA-N	312.318	-0.701	30	1	DBEF	endogenous,in-man
O=C(C=Cc1ccc(O)cc1)C1[C@H](O)CC(O)(C(=O)O)C[C@H]1O	2356378468	LDKXJGREMRAESV-NOZYUVCASA-N	322.313	-0.078	30	1	DBEF	
C=CCN(CC=C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O	13778740	JHKGUGIKUGELSW-CYZMBNFOSA-N	323.349	-0.614	30	1	DBEF	
CC(C)(C)c1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	299821585	KYQDCEXEJARJQR-CBBWQLFWSA-N	322.405	-0.071	30	1	DBEF	
C=C(C)[C@H]1[C@H](C(=O)OC)[C@]2(O)C[C@@H]3O[C@H]1[C@H]1OC(=O)[C@]3(O)[C@]12C	38296648	QYUXGWKGANGESL-INEXGCEFSA-N	324.329	-0.454	30	1	DBEF	
CNCCc1c[nH]c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O	103258734	HMXRQZVPFIVTNK-UHFFFAOYSA-N	307.331	-0.144	30	1	DBEF	
C=CCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	105045915	MESFUVRJGABYOW-ISCDUZKHSA-N	324.362	-0.284	30	1	DBEF	
O=C1CC[C@@H](N2C(=O)c3cccc(C#CCO)c3C2=O)C(=O)N1	45385382	PDVQCRGWUAGFKJ-LLVKDONJSA-N	312.281	-0.568	30	1	DBEF	
C=CCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@H](C)CN2	82212471	VYBFFZDZGMLGJR-MRVPVSSYSA-N	322.321	-0.316	30	1	DBEF	
CCC(CC)/C(=N\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238763034	PRBPRCRNYPOLRX-VLYUASLMSA-N	309.384	-0.257	30	1	DBEF	
Cc1cn([C@@H]2C[C@H](C#N)[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O	27523538	MIRKYLNDEGZDCZ-HLTSFMKQSA-N	315.222	-0.550	30	1	DBEF	
OC[C@@H]1O[C@@H](O/N=C/c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	28524041	NYMKKMJYWMUJPC-PRXYPJBCSA-N	322.317	-0.682	30	1	DBEF	
CC1=C/C(=C\NNC(N)=S)C(=O)C(/C=N\NC(N)=S)=C1	38189260	HEUIOAMOFJQPPY-UVLCTXGHSA-N	310.408	-0.518	30	1	DBEF	
CN(CCn1cc[n+](C)c1/C=N/O)S(=O)(=O)C(F)(F)F	28766242	UPSCYGUMBVFCGU-UHFFFAOYSA-O	315.297	-0.098	30	1	DBEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(C)cn2)[C@@H]1O	2356409866	UYVQYGZXTCFJBS-VEGXAWMVSA-N	308.338	-0.298	30	1	DBEF	
COc1c(/C=N/N=C(N)N)ccc(/C=N/NC(=N)N)c1OC	42923362	XSKQZSLWENPFMF-QJZPKIEXSA-N	306.330	-0.872	30	1	DBEF	
Cc1cn([C@@H]2C[C@H](F)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	29398337	KIEUYYVPJIIRHO-YIZRAAEISA-N	322.314	-0.553	30	1	DBEF	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@]14C	100060817	RYEFFICCPKWYML-QTYMDRFKSA-N	310.302	-0.867	30	1	DBEF	in-vitro
C=CCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	238762310	JJWCPVLNGCKJFV-UXXRCYHCSA-N	312.318	-0.701	30	1	DBEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N2/C1=N\C	61942257	BZAHIRFDMPIELY-SXESZWPPSA-N	322.365	-0.845	30	3	DBEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)CN	28109721	QQRUHQMOPQTNGK-QMMMGPOBSA-N	315.333	-0.629	30	1	DBEF	
C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCOCC1	28816312	NTCLOEBLELUOQN-XUXIUFHCSA-N	320.393	-0.274	30	1	DBEF	
N#Cc1nc2nc(CCOCCOCCN)[nH]c2nc1C#N	587246589	SNPYWSRTWYBLLS-UHFFFAOYSA-N	301.310	-0.369	30	1	DBEF	
CS(=O)(=O)Nc1c(/C=N/O)cc(C(=O)O)cc1NC(=N)N	14944671	LUPXAHRVBCUICH-YIXHJXPBSA-N	315.311	-0.130	30	1	DBEF	
NC(=O)c1nc(C#Cc2ccc(F)cc2)n(COCCO)n1	40950288	BZRYWNFQYMIFAR-UHFFFAOYSA-N	304.281	-0.118	30	1	DBEF	
OC[C@@H]1O[C@@H](O/N=C/c2c[nH]c3ccccc23)[C@@H](O)[C@@H](O)[C@H]1O	40540435	NYMKKMJYWMUJPC-OXXBJSRYSA-N	322.317	-0.682	30	1	DBEF	
O/N=C\[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O	102412355	OEKBYZZVMMPVQQ-HDCLVCSTSA-N	320.309	-0.520	30	1	DBEF	
O=C(Cc1ccc([N+](=O)[O-])cc1)On1c(=O)[nH]cc(F)c1=O	40520581	RCESJSKHDXPVNG-UHFFFAOYSA-N	309.209	-0.218	30	1	DBEF	
C[C@@H](N)[C@H](NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)NO	1772622766	WBQHKEFBJBKFIC-MFKMUULPSA-N	322.365	-0.526	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@H]3OC[C@H](O)[C@@H]2O3)cc1	238785356	IYLIJFQDEUGDFZ-VLJOUNFMSA-N	316.331	-0.454	30	1	DBEF	
CC=CC#CC#CCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356619692	QIFYDSMWESCVBZ-LEOABGAYSA-N	310.346	-0.834	30	1	DBEF	
CCC=C1C=CC(=O)[C@H](O)[C@]12C(=O)N(OC)[C@@](C)(OC)[C@H]2O	2356636137	WLTPKEUARATQBE-MYZSUADSSA-N	311.334	-0.064	30	1	DBEF	
CN(CCCC(=O)O)C(/N=C(\O)CC[C@H](N)C(=O)O)=N\O	96908106	ALTUPGNKNODXAP-ZETCQYMHSA-N	304.303	-0.323	30	1	DBEF	
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1OC(=O)[C@]34O[C@H]3C[C@@]2(O)[C@@]14C	169356078	RYEFFICCPKWYML-XOKCSPFDSA-N	310.302	-0.867	30	1	DBEF	
CC(C)(O)[C@@H]1[C@H]2C(=O)O[C@H]1[C@]1(C)OC(=O)[C@]34O[C@@H]3C[C@@]2(O)[C@]14C	2356448157	QLGCGPWSJYRWNW-OCCGUYLPSA-N	324.329	-0.477	30	1	DBEF	
Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3O[C@@H]2[C@@H](O)[C@@H]3O)cc1	238767343	AWVNSGQPCYKWDY-MOLYVOAJSA-N	316.331	-0.454	30	1	DBEF	
CCCCCCCCO[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@]12CO2	299815016	ATGBDFLYNQWXPP-RBTXIFOQSA-N	304.383	-0.042	30	1	DBEF	
C#CCn1c(=O)ccn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O	31896630	ZBTXGWUFKXPJEY-ZHACJKMWSA-N	320.301	-0.390	30	1	DBEF	
COCC(=O)NC[C@@H]1OC[C@H](NCc2cccc(C#N)c2)[C@@H]1O	2356287563	LQJWRBXHQCORRD-DZKIICNBSA-N	319.361	-0.461	30	1	DBEF	
CC1=C/C(=C\NNC(N)=S)C(=O)C(/C=N/NC(N)=S)=C1	15952522	HEUIOAMOFJQPPY-XHPSMULNSA-N	310.408	-0.518	30	3	DBEF	
CC(=O)OC[C@H]1O/C(=N/S(N)(=O)=O)CC[C@@H]1OC(C)=O	169729560	XLDOSUQIBKLRGQ-SVVCOPCHSA-N	308.312	-0.738	30	1	DBEF	
C[C@@](O)(CO)C[C@@]1(C)OC(CC2CC(=O)NC(=O)C2)=CC1=O	2356324026	HEACVTKRYGYGRT-LSDHHAIUSA-N	311.334	-0.195	30	1	DBEF	
Cn1cc(NC(=O)[C@@H]2CCC(=N)N2)cc1C(=O)N=CC=C(N)N	2356704438	TUZMLDPJWIHNOC-VIFPVBQESA-N	317.353	-0.337	30	1	DBEF	
O=C(O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	28654807	HNRNJVWZIQOLOL-UHFFFAOYSA-N	308.271	-0.612	30	1	DBEF	in-vitro
C=C(C)[C@H]1[C@H](C(=O)O)[C@]2(O)C[C@H]3O[C@]34C(=O)O[C@H]([C@@H]1O)[C@@]42C	238770722	FMSCXBVRXBOZLV-YKWPQBAZSA-N	310.302	-0.542	30	1	DBEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	257546440	SUXVWSIPTXXPOZ-RMEBNNNOSA-N	312.318	-0.701	30	1	DBEF	endogenous,in-man
O=C(NO)[C@H](O[C@H]1CCCO1)[C@@H](CCO)O[C@H]1CCCO1	27084913	RAALVJUVPKVLPA-NOOOWODRSA-N	305.327	-0.082	30	1	DBEF	
C=CCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17300964	MESFUVRJGABYOW-SQFXPHBZSA-N	324.362	-0.284	30	1	DBEF	
C/C(=N\NC(=S)N1CCN(C=O)CC1)c1cccc[n+]1[O-]	28000743	FMSBUYARTUBGCD-SDNWHVSQSA-N	307.379	-0.308	30	1	DBEF	
O/N=C/[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O	28571508	OEKBYZZVMMPVQQ-WVTUPXKOSA-N	320.309	-0.520	30	1	DBEF	
O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	96902242	CRGUBQLNLWTCPK-UDKWCLLRSA-N	324.329	-0.793	30	1	DBEF	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O	135659102	XBVIMOJKPKLGTL-FDYHWXHSSA-N	318.347	-0.207	30	1	DBEF	biogenic
C=C1CO[C@]2(O)C[C@H](C)[C@H]3C[C@H](O)[C@@](C)(O)[C@@H](O)[C@@H]3[C@]12O	138115059	MAJSRJMNSSVXFN-OKZILRDZSA-N	300.351	-0.859	30	1	DBEF	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O	653869240	IQRYOUDKACYCIQ-UUOKFMHZSA-N	324.326	-0.322	30	1	DBEF	
N[C@H](C(=O)NO)C(=O)NC1CCN(Cc2ccccc2)CC1	35273475	SMOVTLSYRHRWLQ-ZDUSSCGKSA-N	306.366	-0.400	30	1	DBEF	
COC(=O)/N=C(\CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	169712664	OGNJORQQGWNKCZ-LQUGBXFWSA-N	318.238	-0.897	30	1	DBEF	
COC1=C/C(=C/NNc2cc(=O)n(C)c(=O)n2C)C=CC1=O	15974052	IRAOJKYIFRGVNJ-CMDGGOBGSA-N	304.306	-0.446	30	3	DBEF	
CC1=CC(=O)CC(C)(C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238733579	SCGSEQMMGAPFBT-WNWFYDSVSA-N	316.350	-0.883	30	1	DBEF	
CC1=C2[C@H]3OC(=O)[C@@]4(CC[C@@H]5O[C@]5(C)C[C@@]2(O)OC1=O)O[C@H]34	2356417979	SZRZCMLKHDXJRR-ACJMOEKOSA-N	308.286	-0.047	30	1	DBEF	
CC(=O)/C=C/C[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12	25963558	MVFOBYCNFIYDLC-UIEKDGGPSA-N	315.347	-0.034	30	1	DBEF	
N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2CN(C(=O)CO)C[C@@H]2C1	101349623	HNJOMWLWAYUTSX-CRWXNKLISA-N	320.393	-0.680	30	1	DBEF	
Cc1ccc(S(=O)(=O)N/N=C/C2C(=O)NC(=O)NC2=O)cc1	103238318	BYECAVYPOJGLCO-AWNIVKPZSA-N	324.318	-0.759	30	1	DBEF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#N)c2c(NO)ncnc21	38882811	FYALEAVVCHBVQN-NHULRPGXSA-N	321.293	-0.894	30	1	DBEF	
C=CCc1c(N)nc(N)n(CCOCP(=O)(O)O)c1=O	27561277	JEYWQRRBYLSJLU-UHFFFAOYSA-N	304.243	-0.712	30	1	DBEF	
CC1=CC(=O)CC(C)(C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356610661	SCGSEQMMGAPFBT-QQOHENMQSA-N	316.350	-0.883	30	1	DBEF	
N#Cc1c(CN[C@H](c2c[nH]cn2)C2CCNCC2)no[n+]1[O-]	40424024	UXAFBWQGRAUHKN-ZDUSSCGKSA-N	303.326	-0.267	30	1	DBEF	
C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12	73199943	NHAPRQYYXPVESE-UMGHXEBTSA-N	306.297	-0.026	30	1	DBEF