smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CS(=O)(=O)OC[C@@H]1OC(=O)O[C@H]1COS(C)(=O)=O	1694237	ZNVXPJIFOQSDFX-WDSKDSINSA-N	304.298	-1.157	30	40	DAEB	
C=CCNC(=O)CN1CCN(C(=O)CN2C(=O)CCC2=O)CC1	69455008	NMLGBJFVTXSAPB-UHFFFAOYSA-N	322.365	-1.418	30	40	DAEB	
N#Cc1c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	5011402	GPEPWIICLLUDAS-FMRNTLLBSA-N	306.282	-1.921	30	40	DAEB	
N#Cc1c(NN)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	5011246	LYPULEQVVXPJJR-HIFLKKFUSA-N	321.297	-2.218	30	40	DAEB	
Cn1c(=O)c2c(ncn2CCn2cnc(C#N)n2)n(C)c1=O	21914654	XRSMMKRWQAVQGK-UHFFFAOYSA-N	300.282	-1.403	30	40	DAEB	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P+](=O)CO)C(=O)O	60118148	MBABJNABABMUCR-FXQIFTODSA-O	322.278	-1.425	30	40	DAEB	
Cc1nn(C[C@H]2CO2)c(=O)n1Cn1c(C)nn(C[C@H]2CO2)c1=O	494404	VCHXUIPHVLAZBT-QWRGUYRKSA-N	322.325	-1.677	30	40	DAEB	
O=C1C(NCCO)=C(N2CC2)C(=O)C(NCCO)=C1N1CC1	100660000	MXNZCIQNSJMZST-UHFFFAOYSA-N	308.338	-2.644	30	40	DAEB	in-vitro
CS(=O)(=O)OC[C@@H]1OS(=O)O[C@H]1COS(C)(=O)=O	1694241	NUIVNAIWDLKFPS-WDSKDSINSA-N	324.354	-1.699	30	40	DAEB	
O=C[C@@H](NC(=O)OCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO	5063466	GLXPSFVNAPWXDF-FVCCEPFGSA-N	313.306	-1.445	30	40	DAEB	
Cn1cnc2c1c(=O)n(CCCn1cnc(C#N)n1)c(=O)n2C	21914577	GVQFMLMDPXBKOW-UHFFFAOYSA-N	314.309	-1.013	30	40	DAEB	
C[C@H](O)CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	69631561	YUSMULHWVWGIFR-JTQLQIEISA-N	307.354	-1.542	30	40	DAEB	
CS(=O)(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	5080658	YOJWMLAQTOZRHW-XLPZGREQSA-N	324.286	-1.700	30	40	DAEB	
CNC(=O)c1csc(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)n1	4475369	VZJLICCSBBRFNB-DDUMZNMWSA-N	304.328	-2.025	30	40	DAEB	
CS(=O)(=O)O[C@@H]1CS(=O)(=O)C[C@H]1OS(C)(=O)=O	100838176	CCFIRBQVXCASKD-PHDIDXHHSA-N	308.355	-1.896	30	40	DAEB	
COc1ccc2c(c1)O[C@]1(OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2O	6041094	KQHIMZKAXJCFNV-GOONRYMUSA-N	313.262	-1.381	30	40	DAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@H](O)[C@H](O)[C@H](O)CO	105195880	ICDCYFFVTJNCPI-PRLVJZHVSA-N	324.388	-3.930	30	40	DAEB	
CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	252426404	ALIMWRMSWXTSDB-MDDBVMLMSA-N	322.325	-1.341	30	40	DAEB	
CN1CCN(CCCNC(=O)C(=O)Nc2[nH]ncc2C#N)CC1	20713749	SLVUNYPLOWLTDB-UHFFFAOYSA-N	319.369	-1.026	30	40	DAEB	
C#CCNC(=O)C[C@@H]1O[C@H](CNS(C)(=O)=O)[C@@H](O)[C@H]1O	12603768	AGDHPPJKTGZRSI-GISOBZBCSA-N	306.340	-2.836	30	40	DAEB	biogenic,in-vitro
Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@@H]2CO2)n(C)c1=O	164072	ATURGUAKMMAQKR-SECBINFHSA-N	321.337	-1.331	30	40	DAEB	
OC[C@@H]1O[C@H](O)[C@H](/N=C/c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O	95626787	UIYDBYNUALKLFL-OQUUHFKUSA-N	311.290	-1.366	30	40	DAEB	in-vitro
CC1=C[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	95864664	UKOTXHQERFPCBU-NLQGNSOMSA-N	312.318	-1.867	30	40	DAEB	in-vitro
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@@H](O)[C@H]1O	5052701	HASDUOHKNMHNJA-FHGDJGRYSA-N	303.267	-3.643	30	40	DAEB	in-man
CS(=O)(=O)O[C@H]1CS(=O)(=O)C[C@@H]1OS(C)(=O)=O	1807680	CCFIRBQVXCASKD-WDSKDSINSA-N	308.355	-1.896	30	40	DAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CCN2CCOCC2)c1=O	71893934	XKEXBFKOAGFSMB-UHFFFAOYSA-N	322.365	-1.124	30	40	DAEB	
O=C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	5063468	GLXPSFVNAPWXDF-UMSGYPCISA-N	313.306	-1.445	30	40	DAEB	
CCn1cc(C#N)c(=O)n(Cc2cc(=O)n(C)c(=O)n2C)c1=O	8726802	CJKHRUMLRCAIQD-UHFFFAOYSA-N	317.305	-1.653	30	40	DAEB	
O=C[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	5411398	ZTTRCZJSZGZSTB-XGWBRSPTSA-N	312.271	-4.916	30	40	DAEB	in-vitro
NC(=S)/N=C\C(C[C@H](O)[C@H](O)[C@H](O)CO)=N\NC(N)=S	104186094	QKEKZPWPLPDBJJ-QILHZZGGSA-N	323.400	-3.045	30	40	DAEB	
O=S(=O)(OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@H]1O)c1ccccc1	5437310	SZJGLWRLTSAWAE-KKOKHZNYSA-N	304.320	-1.127	30	40	DAEB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/Nc1nncc2ccccc12	35636254	PPCQJKUJOONNDF-BFSUYZEGSA-N	322.321	-1.537	30	40	DAEB	in-vitro
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O	105354474	UKOTXHQERFPCBU-DYOKAKFHSA-N	312.318	-1.867	30	40	DAEB	
CNC(=O)c1csc(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)n1	4475366	VZJLICCSBBRFNB-OAPDEPBMSA-N	304.328	-2.025	30	40	DAEB	
N#Cc1nn(-c2ccc(/C=N/NC(N)=S)cc2)c(=O)[nH]c1=O	5297375	HARKBXBNBPTENZ-GIDUJCDVSA-N	315.318	-1.040	30	40	DAEB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H]2CO2)n(C)c1=O	164071	ATURGUAKMMAQKR-VIFPVBQESA-N	321.337	-1.331	30	40	DAEB	
O=S(=O)(O)CCCC1S(=O)(=O)OCCOS1(=O)=O	73293961	SIZBJFNCINRVPB-UHFFFAOYSA-N	324.354	-1.313	30	40	DAEB	
NC1=NC(=O)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1	18113635	XRPFBBHRYBQAIT-UHFFFAOYSA-N	310.295	-1.927	30	40	DAEB	
CS(=O)(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	5385560	QEQFJLUSKCCIHL-CCXZUQQUSA-N	323.283	-3.473	30	40	DAEB	
NN1C(=O)CS/C1=N/NC(=S)/N=C1/SCC(=O)N1N	104196606	ZSSIWUBKQMBAKC-QXZILWSFSA-N	319.397	-1.614	30	40	DAEB	
C=CCNC(=O)NC(=O)CN1CCN(CC(=O)NC2CC2)CC1	23300085	CUUPZMGOXMACGF-UHFFFAOYSA-N	323.397	-1.106	30	40	DAEB	
N#Cc1c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	5011406	GPEPWIICLLUDAS-HIFLKKFUSA-N	306.282	-1.921	30	40	DAEB	
Cc1nn(C[C@@H]2CO2)c(=O)n1Cn1c(C)nn(C[C@@H]2CO2)c1=O	494407	VCHXUIPHVLAZBT-GHMZBOCLSA-N	322.325	-1.677	30	40	DAEB	
N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575421097	GLYBMQVASHCMJN-QWRGUYRKSA-N	316.360	-1.006	30	40	DAEB	
CN1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	32508438	CHBMUFADZZGSGT-XPCXPVLXSA-N	322.364	-1.186	30	40	DAEB	
O/N=C1\CN(CCN2CC(NO)=N/C(=N/O)C2)CC(NO)=N1	22972221	QVWAXCFUWRSYAK-UHFFFAOYSA-N	314.306	-2.052	30	40	DAEB	
O=S(OC[C@H]1CO[S@@](=O)O1)OC[C@@H]1CO[S@@](=O)O1	104139874	CXAHRKUHYQWUEA-SQMSQAAISA-N	322.338	-1.414	30	40	DAEB	
O=S(OC[C@@H]1CO[S@@](=O)O1)OC[C@@H]1CO[S@](=O)O1	104139870	CXAHRKUHYQWUEA-GLAFUFQYSA-N	322.338	-1.414	30	40	DAEB	
Cn1c2c(c(=O)n(C)c1=O)CC(C#N)(C#N)[C@@H]1COCCN21	34528906	BEVOHWWRQFCDCP-JTQLQIEISA-N	301.306	-1.121	30	40	DAEB	
NC(=S)N/N=C\C(C[C@H](O)[C@H](O)CO)=N\NC(N)=S	104215681	PNSVYDQCLLYORN-BJVNPULRSA-N	308.389	-2.901	30	40	DAEB	
N#C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	901169	NVLTYOJHPBMILU-GAURVVSWSA-N	311.290	-1.227	30	40	DAEB	endogenous,in-man
NC(=S)/N=C\C(C[C@H](O)[C@H](O)[C@H](O)CO)=N/NC(N)=S	104186098	QKEKZPWPLPDBJJ-NUNZZSIBSA-N	323.400	-3.045	30	40	DAEB	
Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)CO)cc1	4566265	BTIPFNWZSBBFNB-WOPDTQHZSA-N	304.320	-1.018	30	40	DAEB	
Cn1c(=O)c(Br)cn([C@@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c1=O	1612661	GPKSTHVAWYPUMV-BMLSCUAFSA-N	319.111	-1.033	30	40	DAEB	
Cc1ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)cc1	5063488	MAQMVLKTBMUGCD-UNIYTGJASA-N	318.351	-1.666	30	40	DAEB	
NC(=S)N/N=C(/C=N/NC(N)=S)[C@@H](O)[C@@H](O)[C@@H](O)CO	16923900	ICDCYFFVTJNCPI-XFVZCIOTSA-N	324.388	-3.930	30	40	DAEB	
Cn1cc(C#N)c(=O)n(Cc2cc(=O)n(C)c(=O)n2C)c1=O	14141404	XYVJAHQMSPYLMX-UHFFFAOYSA-N	303.278	-2.136	30	40	DAEB	
C#CCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5215324	JCLIMDWHRZIHMW-YTDXRRJTSA-N	305.294	-1.517	30	40	DAEB	
Cn1c(N[C@@H]2CCc3ncnn3C2)c(C#N)c(=O)n(C)c1=O	69463786	CCXLNJPOLPUAAD-MRVPVSSYSA-N	301.310	-1.026	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13783881	KYJLJOJCMUFWDY-FJFJXFQQSA-N	308.258	-1.038	30	40	DAEB	in-vitro
C=CCN1C(=O)NC(=O)/C(=C\NCCN2CCNCC2)C1=O	20024382	IJKUXSCMYXYTAC-ZHACJKMWSA-N	307.354	-1.371	30	40	DAEB	
CS(=O)(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(C)(=O)=O	104053889	CFHDLWAMOHQNTF-ULAWRXDQSA-N	302.326	-1.526	30	40	DAEB	
O=c1nc(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)[nH]c2ccccc12	5939827	UTIVVZUTKDIEAQ-UAEYBACNSA-N	308.294	-1.604	30	40	DAEB	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccco2)[C@@H](O)[C@H]1O	8643602	LVSOFTHQJQSTHE-UZGDPCLZSA-N	322.317	-1.362	30	40	DAEB	biogenic,in-vitro
N#Cc1c(NN)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	5011243	LYPULEQVVXPJJR-VBKWPLKRSA-N	321.297	-2.218	30	40	DAEB	
Cc1cn([C@@H]2C[C@@H](OS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	1727053	FUTVTSDLQPMPRT-VGMNWLOBSA-N	320.323	-1.530	30	40	DAEB	biogenic
N=C(N)N/N=C\C(=N/NC(=N)N)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	104122751	JJIZBDKTGJFMSS-AYKSTRJOSA-N	320.310	-5.270	30	40	DAEB	
CS(=O)(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(C)(=O)=O	100263523	CFHDLWAMOHQNTF-WCTZXXKLSA-N	302.326	-1.526	30	40	DAEB	
CS(=O)(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	5080659	YOJWMLAQTOZRHW-PRJMDXOYSA-N	324.286	-1.700	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8586013	KYJLJOJCMUFWDY-PXMDKTAGSA-N	308.258	-1.038	30	40	DAEB	
O=C[C@H](NC(=O)OCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO	5063465	GLXPSFVNAPWXDF-QNWHQSFQSA-N	313.306	-1.445	30	40	DAEB	
CN(C)c1ccc(/C=N/[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	100254250	HJAWJHKKIRRCDA-AIGFSCLZSA-N	310.350	-1.029	30	40	DAEB	biogenic
CCCn1c(N)c(C(=O)Cn2cnc(C#N)n2)c(=O)n(C)c1=O	14143597	GMRWLCBSXIOWAE-UHFFFAOYSA-N	317.309	-1.115	30	40	DAEB	
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	895585	NVLTYOJHPBMILU-XNJGVTPASA-N	311.290	-1.227	30	40	DAEB	endogenous,in-man
Cn1c2c(c(=O)n(C)c1=O)CC(C#N)(C#N)[C@H]1COCCN21	34528905	BEVOHWWRQFCDCP-SNVBAGLBSA-N	301.306	-1.121	30	40	DAEB	
NC(=S)/N=C/C(C[C@H](O)[C@H](O)[C@H](O)CO)=N/NC(N)=S	35225112	QKEKZPWPLPDBJJ-ZTGILSNKSA-N	323.400	-3.045	30	40	DAEB	
C=CCNC(=O)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12	257257566	KQEIWWGLOANAGJ-YCEVYCCKSA-N	318.351	-2.984	30	40	DAEB	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@@H](O)[C@@H]1O	5052702	HASDUOHKNMHNJA-STQQPWGDSA-N	303.267	-3.643	30	40	DAEB	in-man
CNC(=O)c1csc(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)n1	16948551	VZJLICCSBBRFNB-KVRLNKDASA-N	304.328	-2.025	30	40	DAEB	
C=CCOC[C@H](O)Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C	4317925	YGLDGZXYBSHAKB-MRVPVSSYSA-N	309.326	-1.421	30	40	DAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@@H](O)[C@H](O)[C@@H](O)CO	18061596	ICDCYFFVTJNCPI-YMVATCBBSA-N	324.388	-3.930	30	40	DAEB	
C[C@H](O[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C)C(=O)O	8651706	HRCMWWQKQWVSDW-AFNXEJLXSA-N	323.298	-3.377	30	40	DAEB	
C[C@H](O)[C@H](O)[C@H](O)C(/C=N\NC(N)=S)=N/NC(N)=S	104113912	YNGIGFWPOVHPNL-RDHGSAJUSA-N	308.389	-2.903	30	40	DAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@H](O)[C@@H](O)[C@@H](O)CO	18066688	ICDCYFFVTJNCPI-SDMWHYPUSA-N	324.388	-3.930	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	22049365	KYJLJOJCMUFWDY-FTWQFJAYSA-N	308.258	-1.038	30	40	DAEB	in-vitro
CS(=O)(=O)OC[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	5385561	QEQFJLUSKCCIHL-VXUIKNBNSA-N	323.283	-3.473	30	40	DAEB	
N#Cc1c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	5011404	GPEPWIICLLUDAS-VBKWPLKRSA-N	306.282	-1.921	30	40	DAEB	
C#CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5215327	JCLIMDWHRZIHMW-ZLGIUQBVSA-N	305.294	-1.517	30	40	DAEB	
C#CCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5215326	JCLIMDWHRZIHMW-DTITTZBUSA-N	305.294	-1.517	30	40	DAEB	
O=S(OC[C@H]1CO[S@](=O)O1)OC[C@@H]1CO[S@@](=O)O1	104139866	CXAHRKUHYQWUEA-VZRKWYFJSA-N	322.338	-1.414	30	40	DAEB	
O=S(=O)(OC[C@H](O)[C@H]1OC[C@@H](O)[C@H]1O)c1ccccc1	5437306	SZJGLWRLTSAWAE-WRWGMCAJSA-N	304.320	-1.127	30	40	DAEB	
NC(=S)N/N=C/C(C[C@H](O)[C@H](O)CO)=N/NC(N)=S	104215691	PNSVYDQCLLYORN-HDUVVNALSA-N	308.389	-2.901	30	40	DAEB	
Cn1c(NC[C@H]2CCS(=O)(=O)C2)c(C#N)c(=O)n(C)c1=O	44736085	LRHBAJGCWGLEKO-MRVPVSSYSA-N	312.351	-1.198	30	40	DAEB	
NN1C(=O)CS/C1=N\NC(=S)/N=C1\SCC(=O)N1N	5430553	ZSSIWUBKQMBAKC-XDPIJNQUSA-N	319.397	-1.614	30	40	DAEB	
O=C(O)c1ccc(NN=C2NC(=O)C([N+](=O)[O-])C(=O)N2)cc1	16401121	DWRFWABJMMZMPW-UHFFFAOYSA-N	307.222	-1.041	30	40	DAEB	
O=C(NCCC(F)([N+](=O)[O-])[N+](=O)[O-])C(F)([N+](=O)[O-])[N+](=O)[O-]	100062989	NTWPTVWNMLBCTN-UHFFFAOYSA-N	317.117	-1.154	30	40	DAEB	
Cn1c(O)c([S@@+](C)CC[C@H](N)C(=O)O)c(=O)n(C)c1=O	4046404	QPYWDEBBLFBZMU-SXPOAWKSSA-O	304.348	-1.801	30	40	DAEB	biogenic
C[C@H](O)[C@H](O)[C@H](O)C(/C=N\NC(N)=S)=N\NC(N)=S	104113907	YNGIGFWPOVHPNL-LPDMMJSWSA-N	308.389	-2.903	30	40	DAEB	
N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575421095	GLYBMQVASHCMJN-GHMZBOCLSA-N	316.360	-1.006	30	40	DAEB	
Cc1nn(C[C@H]2CO2)c(=O)n1Cn1c(C)nn(C[C@@H]2CO2)c1=O	13511789	VCHXUIPHVLAZBT-PHIMTYICSA-N	322.325	-1.677	30	40	DAEB	
C=CCOC[C@@H](O)Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C	4317924	YGLDGZXYBSHAKB-QMMMGPOBSA-N	309.326	-1.421	30	40	DAEB	
CN(C)C[C@@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCO1	69665767	KOBXKFRVOLCBKF-SNVBAGLBSA-N	307.354	-1.278	30	40	DAEB	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O	8624432	QUPFAVJVCWBXBS-JULQROHOSA-N	313.354	-1.677	30	40	DAEB	biogenic,in-vitro
Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	5085203	FUTVTSDLQPMPRT-HRDYMLBCSA-N	320.323	-1.530	30	40	DAEB	
O=S(OC[C@@H]1CO[S@@](=O)O1)OC[C@@H]1CO[S@@](=O)O1	104139879	CXAHRKUHYQWUEA-GOOTYUQZSA-N	322.338	-1.414	30	40	DAEB	
Cc1ccc(S(=O)(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)cc1	8635197	MAQMVLKTBMUGCD-BXHMGKGHSA-N	318.351	-1.666	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8586014	KYJLJOJCMUFWDY-HAVMAKPUSA-N	308.258	-1.038	30	40	DAEB	
COC(=O)[C@]1(CS(C)(=O)=O)NC(=S)NC(=O)[C@H]1C#N	6385065	LVEXBWMXBXDWJX-MLUIRONXSA-N	305.337	-1.913	30	40	DAEB	
O=C(/C=C\C(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	212776047	YDGMGVCDKKUWDQ-WAYWQWQTSA-N	310.218	-1.243	30	40	DAEB	
Cn1c(=O)c(Br)cn([C@H]2O[C@@H](CO)[C@@H]3O[C@H]32)c1=O	104272012	GPKSTHVAWYPUMV-LKHWLPBLSA-N	319.111	-1.033	30	40	DAEB	
CS(=O)(=O)OC[C@H]1OS(=O)O[C@@H]1COS(C)(=O)=O	1694240	NUIVNAIWDLKFPS-PHDIDXHHSA-N	324.354	-1.699	30	40	DAEB	
C#CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2560994	HVSFTYKXDFXWDF-CIUDSAMLSA-N	313.310	-1.724	30	40	DAEB	
O=c1[nH]c(N/N=C\[C@@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12	5543374	UTIVVZUTKDIEAQ-BBCUKWIBSA-N	308.294	-1.604	30	40	DAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@@H](O)[C@H](O)[C@H](O)CO	5049012	ICDCYFFVTJNCPI-SGTRVDKVSA-N	324.388	-3.930	30	40	DAEB	
O=C(NC(=O)/C([N+](=O)[O-])=[N+](\[O-])O)NC(=O)N1CCOCC1	96675100	IYCQSSILVXVYJP-UHFFFAOYSA-N	305.203	-2.161	30	40	DAEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCOCC3)c1=O)CCC2	6646965	UCPHKRCVQHCYMK-UHFFFAOYSA-N	304.306	-1.313	30	40	DAEB	
CS(=O)(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	5080657	YOJWMLAQTOZRHW-BWZBUEFSSA-N	324.286	-1.700	30	40	DAEB	
C[C@H](O)[C@H](O)[C@H](O)C(/C=N/NC(N)=S)=N\NC(N)=S	104113917	YNGIGFWPOVHPNL-OAQPGPBFSA-N	308.389	-2.903	30	40	DAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@H](O)[C@@H](O)[C@H](O)CO	257345320	ICDCYFFVTJNCPI-KPLRPXHVSA-N	324.388	-3.930	30	40	DAEB	
C=CCNC(=O)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	8725464	GFSVCBNHKONPTM-UHFFFAOYSA-N	320.309	-1.555	30	40	DAEB	
NN1C(=O)CS/C1=N\NC(=S)/N=C1/SCC(=O)N1N	17105353	ZSSIWUBKQMBAKC-NGSBCVAZSA-N	319.397	-1.614	30	40	DAEB	
CN1/C(=N/C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	32508439	CHBMUFADZZGSGT-WUGLCGRSSA-N	322.364	-1.186	30	40	DAEB	
O=S(=O)(OC[C@@H](O)[C@H]1OC[C@@H](O)[C@H]1O)c1ccccc1	5437307	SZJGLWRLTSAWAE-DDHJBXDOSA-N	304.320	-1.127	30	40	DAEB	
CC1=C[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	299888699	UKOTXHQERFPCBU-KKTLRYDVSA-N	312.318	-1.867	30	40	DAEB	
N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c1	575421098	GLYBMQVASHCMJN-WDEREUQCSA-N	316.360	-1.006	30	40	DAEB	
O=C1NC(=O)C(=NNC(=S)N(CCO)CCO)C(=O)N1	1882523	FOCDBURTATVXCF-UHFFFAOYSA-N	303.300	-3.131	30	40	DAEB	
NN1C(=O)CS/C1=N\C(S)=N/N=C1/SCC(=O)N1N	17105356	ZSSIWUBKQMBAKC-KMJJTFSOSA-N	319.397	-1.203	30	40	DAEB	
CS(=O)(=O)O[C@H]1CO[C@@H]2[C@@H](OS(C)(=O)=O)CO[C@H]12	1665891	CFHDLWAMOHQNTF-RULNZFCNSA-N	302.326	-1.526	30	40	DAEB	
O=c1nc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)[nH]c2ccccc12	5939832	UTIVVZUTKDIEAQ-SSUZCFGISA-N	308.294	-1.604	30	40	DAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@@H](O)[C@@H](O)[C@@H](O)CO	100423348	ICDCYFFVTJNCPI-WEQWORPBSA-N	324.388	-3.930	30	40	DAEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](NCCOC)[C@H]1O	12483841	CQQYACQIQVIBJG-PZWNZHSQSA-N	301.343	-1.439	30	40	DAEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N/N=C\[C@@H](O)[C@H](O)[C@H](O)CO)cc1	5063490	MAQMVLKTBMUGCD-HNGIFSGHSA-N	318.351	-1.666	30	40	DAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CCS(C)(=O)=O)c1=O	59411342	WLHRQIJTBWDQNV-UHFFFAOYSA-N	315.351	-1.412	30	40	DAEB	
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@H]3[C@@H]4O[C@@H]4[C@]2(O)[C@]31C	20759011	BNMDTQMFJGEHPC-QCSZAUEBSA-N	310.302	-1.011	30	40	DAEB	biogenic
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	22049360	KYJLJOJCMUFWDY-GFRUICAKSA-N	308.258	-1.038	30	40	DAEB	in-vitro
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@@H](O)[C@@H]1O	5052704	HASDUOHKNMHNJA-VIXLETMSSA-N	303.267	-3.643	30	40	DAEB	in-man
C#CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5215325	JCLIMDWHRZIHMW-OJPPFWEXSA-N	305.294	-1.517	30	40	DAEB	
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	4095731	NVLTYOJHPBMILU-GMDXDWKASA-N	311.290	-1.227	30	40	DAEB	biogenic,in-vitro
N#Cc1cn(CCCn2cc(C#N)c(=O)[nH]c2=O)c(=O)[nH]c1=O	2178668	GNUFZTAJWCQMGK-UHFFFAOYSA-N	314.261	-1.780	30	40	DAEB	
CS(=O)(=O)O[C@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	1714610	YOJWMLAQTOZRHW-RNJXMRFFSA-N	324.286	-1.700	30	40	DAEB	
COC(=O)[C@]1(CS(C)(=O)=O)NC(=S)NC(=O)[C@@H]1C#N	6385097	LVEXBWMXBXDWJX-SSDLBLMSSA-N	305.337	-1.913	30	40	DAEB	
O=C1C=CC(O)(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	28538360	VTVARPTUBCBNJX-UJPOAAIJSA-N	316.306	-2.381	30	40	DAEB	biogenic
N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	35465491	HVSMXONXCJBJIF-RKQHYHRCSA-N	311.290	-1.363	30	40	DAEB	biogenic,in-vitro
C#CCNC(=O)C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O	8627174	HVRYILMZLWSIJM-LQKXBSAESA-N	319.361	-1.200	30	40	DAEB	biogenic,in-vitro
OC[C@@H]1O[C@H](O)[C@@H](/N=C\c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O	4803762	UIYDBYNUALKLFL-CULSIDRDSA-N	311.290	-1.366	30	40	DAEB	in-vitro
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCOCC2)[C@H]1O	12484152	VDTOFIAWBIWPET-NJMOYASZSA-N	313.354	-1.343	30	40	DAEB	biogenic,in-vitro
C=CCNC(=O)CN1CCN(c2ccc3nnnn3n2)CC1	22202802	QAIFMTPNBYSKMR-UHFFFAOYSA-N	302.342	-1.057	30	40	DAEB	
COC(=O)[C@@]1(CS(C)(=O)=O)NC(=S)NC(=O)[C@@H]1C#N	6384947	LVEXBWMXBXDWJX-CDUCUWFYSA-N	305.337	-1.913	30	40	DAEB	
C=CCN1C(=O)/C(=C/NCCN2CCNCC2)C(=O)NC1=S	19996283	GCPPMTGYRAWXSX-ZHACJKMWSA-N	323.422	-1.206	30	40	DAEB	
N#CC(C#N)=c1cc(OCCO)c(=C(C#N)C#N)cc1OCCO	44075817	PEBRIGBNSYOMPV-UHFFFAOYSA-N	324.296	-1.175	30	40	DAEB	
CS(=O)(=O)OC[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	5385559	QEQFJLUSKCCIHL-YDLFOAGRSA-N	323.283	-3.473	30	40	DAEB	
Cn1c(O)c([S@+](C)CC[C@H](N)C(=O)O)c(=O)n(C)c1=O	4046408	QPYWDEBBLFBZMU-SVPXGXJHSA-O	304.348	-1.801	30	40	DAEB	biogenic
CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	5957173	ALIMWRMSWXTSDB-SHILPKQESA-N	322.325	-1.341	30	40	DAEB	
CCCn1c(N)c(C(=O)Cn2cnc(C#N)n2)c(=O)[nH]c1=O	14110413	RRXNIYFGRBTYMO-UHFFFAOYSA-N	303.282	-1.125	30	40	DAEB	
CC(=O)NC1=C(N2CC2)C(=O)C(NC(C)=O)=C(N2CC2)C1=O	104327112	DIIQSONVIDZCNZ-UHFFFAOYSA-N	304.306	-1.535	30	40	DAEB	
O=S(=O)(OC[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1O)c1ccccc1	5437309	SZJGLWRLTSAWAE-KXNHARMFSA-N	304.320	-1.127	30	40	DAEB	
Cn1c(NCCCS(C)(=O)=O)c(C#N)c(=O)n(C)c1=O	49057343	BBGKVPWLWIHQJR-UHFFFAOYSA-N	300.340	-1.198	30	40	DAEB	
NC(=S)/N=C/C(C[C@H](O)[C@H](O)[C@H](O)CO)=N\NC(N)=S	104186102	QKEKZPWPLPDBJJ-ZRXPEHJLSA-N	323.400	-3.045	30	40	DAEB	
O=c1[nH]c(N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12	5543372	UTIVVZUTKDIEAQ-PDAHMXPXSA-N	308.294	-1.604	30	40	DAEB	
CN(CC(=O)NCC#CCN1CCOCC1)S(C)(=O)=O	75164885	DCEDUXVIQRVYHG-UHFFFAOYSA-N	303.384	-1.670	30	40	DAEB	
C[C@H](NC(=O)[C@@H](C)O[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO)C(=O)O	5567062	HRCMWWQKQWVSDW-LIKBTPFBSA-N	323.298	-3.377	30	40	DAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC2CC2)c1=O	7394469	UISQHHPUYKPVLP-UHFFFAOYSA-N	306.322	-1.178	30	40	DAEB	
CN(C)c1ccc(/C=N\[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	5611183	HJAWJHKKIRRCDA-KLNWVNMKSA-N	310.350	-1.029	30	40	DAEB	
O=C(/C=N/O)NCCNCCCNCCNC(=O)/C=N/O	95115843	JYNMSPLTJVXXPQ-GONBZBRSSA-N	302.335	-2.292	30	40	DAEB	
OC[C@@H]1O[C@H](O)[C@H](/N=C\c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O	4803761	UIYDBYNUALKLFL-ZTVPHMPESA-N	311.290	-1.366	30	40	DAEB	in-vitro
CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1237666	ALIMWRMSWXTSDB-XSNZNWEMSA-N	322.325	-1.341	30	40	DAEB	
C=C1CCO[C@]2([C@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O	4099040	WOUDXEYYJPOSNE-IGCXTIMSSA-N	302.283	-3.302	30	40	DAEB	in-vitro
CS(=O)(=O)O[C@H]1CO[C@H]2[C@@H](OS(C)(=O)=O)CO[C@H]12	104053885	CFHDLWAMOHQNTF-DKXJUACHSA-N	302.326	-1.526	30	40	DAEB	
CNC(=O)c1csc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO)n1	16948558	VZJLICCSBBRFNB-UMZCPUNVSA-N	304.328	-2.025	30	40	DAEB	
CC(=O)N[C@@H]1C=C(C(=O)N[C@H](CC#N)C(N)=O)C[C@@H](O)[C@@H]1O	3839682	IPSRBTYJZCEHAK-GWOFURMSSA-N	310.310	-2.573	30	40	DAEB	biogenic,in-vitro
C=C1CCO[C@]2([C@H](O)[C@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O	4099039	WOUDXEYYJPOSNE-PUYANOKMSA-N	302.283	-3.302	30	40	DAEB	in-vitro
C[C@H](NC(=O)[C@H](C)O[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO)C(=O)O	5567064	HRCMWWQKQWVSDW-JAJCVEGXSA-N	323.298	-3.377	30	40	DAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@@H](O)[C@@H](O)[C@H](O)CO	104842008	ICDCYFFVTJNCPI-OPVRWGBSSA-N	324.388	-3.930	30	40	DAEB	
C/C(=N\N=C(/C)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)CO	1570003633	NUQLILQLIKDLII-FIQJZAAWSA-N	324.330	-4.027	30	40	DAEB	
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@H]3[C@@H]4O[C@H]4[C@]2(O)[C@]31C	100785490	BNMDTQMFJGEHPC-ILVFSPCXSA-N	310.302	-1.011	30	40	DAEB	biogenic
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@@H](O)[C@H]1O	5052700	HASDUOHKNMHNJA-AIGJUSCFSA-N	303.267	-3.643	30	40	DAEB	in-man
N#Cc1ncn(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1	14144369	AEEGNKCNTHGGMO-UHFFFAOYSA-N	301.266	-1.200	30	40	DAEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NC(C(N)=O)C(N)=O	44370531	PJUXIVJIDYAQTI-UHFFFAOYSA-N	320.353	-1.198	30	40	DAEB	
N#Cc1c(NN)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	5011242	LYPULEQVVXPJJR-FMRNTLLBSA-N	321.297	-2.218	30	40	DAEB	
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@H]3[C@@H]4O[C@H]4[C@]2(O)[C@@]13C	100785486	BNMDTQMFJGEHPC-UXYOZTHYSA-N	310.302	-1.011	30	40	DAEB	biogenic
CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	252426405	ALIMWRMSWXTSDB-ZGFTVRKDSA-N	322.325	-1.341	30	40	DAEB	
CC(=O)C(=NNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(C)=O	13686508	WLOOQECIVVOOQC-UHFFFAOYSA-N	306.282	-1.094	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8586016	KYJLJOJCMUFWDY-FULWYAMNSA-N	308.258	-1.038	30	40	DAEB	
Cn1c(N2CCCN(CC(N)=O)CC2)c(C#N)c(=O)n(C)c1=O	54389022	WJLRXALTDRKWFC-UHFFFAOYSA-N	320.353	-2.047	30	40	DAEB	
CN1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	32508437	CHBMUFADZZGSGT-CTINXRADSA-N	322.364	-1.186	30	40	DAEB	
CN(C)c1ccc(/C=N\[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	5611186	HJAWJHKKIRRCDA-MMPFUIMESA-N	310.350	-1.029	30	40	DAEB	
C[C@@H](NC(=O)[C@@H](C)O[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO)C(=O)O	8651705	HRCMWWQKQWVSDW-BHQVJMJVSA-N	323.298	-3.377	30	40	DAEB	
N#Cc1c(NN)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	5011244	LYPULEQVVXPJJR-QNQPIPONSA-N	321.297	-2.218	30	40	DAEB	
Cn1c(NC[C@@H]2CCS(=O)(=O)C2)c(C#N)c(=O)n(C)c1=O	44736083	LRHBAJGCWGLEKO-QMMMGPOBSA-N	312.351	-1.198	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	72232831	KYJLJOJCMUFWDY-GIMIYPNGSA-N	308.258	-1.038	30	40	DAEB	
NC(=S)N/N=C\C(C[C@H](O)[C@H](O)CO)=N/NC(N)=S	104215685	PNSVYDQCLLYORN-ZXRZAOAVSA-N	308.389	-2.901	30	40	DAEB	
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@H]3[C@@H]4O[C@@H]4[C@]2(O)[C@@]13C	6624381	BNMDTQMFJGEHPC-HJFOEXJISA-N	310.302	-1.011	30	40	DAEB	biogenic
Cc1ccc(S(=O)(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)cc1	8635198	MAQMVLKTBMUGCD-JRDDEEKSSA-N	318.351	-1.666	30	40	DAEB	
Cc1cn([C@@H]2C[C@H](OS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	5085198	FUTVTSDLQPMPRT-CIUDSAMLSA-N	320.323	-1.530	30	40	DAEB	biogenic
N/C(=N\O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	38303523	UJSNJRHHJZOXPZ-FMRNTLLBSA-N	324.297	-2.281	30	40	DAEB	
O=C[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	5063469	GLXPSFVNAPWXDF-FDYHWXHSSA-N	313.306	-1.445	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13783882	KYJLJOJCMUFWDY-ICKFSKTQSA-N	308.258	-1.038	30	40	DAEB	
CN1/C(=N/C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	32508440	CHBMUFADZZGSGT-APNCMJAKSA-N	322.364	-1.186	30	40	DAEB	
NC(=S)N/N=C/C(=N\NC(N)=S)[C@@H](O)[C@@H](O)[C@@H](O)CO	100033462	ICDCYFFVTJNCPI-NKLXXPASSA-N	324.388	-3.930	30	40	DAEB	
Cn1c(=O)c(Br)cn([C@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c1=O	5767318	GPKSTHVAWYPUMV-AZRUVXNYSA-N	319.111	-1.033	30	40	DAEB	
Cn1c(N[C@H]2CCc3ncnn3C2)c(C#N)c(=O)n(C)c1=O	69463788	CCXLNJPOLPUAAD-QMMMGPOBSA-N	301.310	-1.026	30	40	DAEB	
NC(=S)N/N=C(\C=N\NC(N)=S)C[C@H](O)[C@H](O)CO	104215696	PNSVYDQCLLYORN-MLMGGGSWSA-N	308.389	-2.901	30	40	DAEB	
CN(C)C[C@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCO1	69665770	KOBXKFRVOLCBKF-JTQLQIEISA-N	307.354	-1.278	30	40	DAEB	
N#Cc1c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	5011405	GPEPWIICLLUDAS-QNQPIPONSA-N	306.282	-1.921	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8586015	KYJLJOJCMUFWDY-HFXAWCPLSA-N	308.258	-1.038	30	40	DAEB	
N=C(N)N/N=C\C(=N\NC(=N)N)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	104122747	JJIZBDKTGJFMSS-XKJWGBPZSA-N	320.310	-5.270	30	40	DAEB	
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13515580	KYJLJOJCMUFWDY-UUOKFMHZSA-N	308.258	-1.038	30	40	DAEB	in-vitro
CS(=O)(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	5385557	QEQFJLUSKCCIHL-YDKYIBAVSA-N	323.283	-3.473	30	40	DAEB	
CS(=O)(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1OS(C)(=O)=O	1807681	CCFIRBQVXCASKD-OLQVQODUSA-N	308.355	-1.896	30	40	DAEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCNC2=O)c1=O	31457420	LCDKAZCTOGPLJL-UHFFFAOYSA-N	303.278	-1.232	30	40	DAEB	
C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1	12990157	XEUBDTKENVNRIO-UHFFFAOYSA-N	314.411	-1.306	30	40	DAEB	
[N-]=[N+]=Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	32091424	BSZZPOARGMTJKQ-UUOKFMHZSA-N	308.258	-1.038	30	40	DAEB	in-vitro
N#Cc1cn(C2CC2)c(=O)n(CCN2C(=O)CNC2=O)c1=O	40501983	UNOGMOULFJVISD-UHFFFAOYSA-N	303.278	-1.232	30	40	DAEB	
CS(=O)(=O)OC[C@H]1OC(=O)O[C@@H]1COS(C)(=O)=O	1694236	ZNVXPJIFOQSDFX-PHDIDXHHSA-N	304.298	-1.157	30	40	DAEB	
Cn1c(=O)c(Br)cn([C@@H]2O[C@@H](CO)[C@@H]3O[C@H]32)c1=O	104272014	GPKSTHVAWYPUMV-XZMZPDFPSA-N	319.111	-1.033	30	40	DAEB	
CS(=O)(=O)O[C@H]1CO[C@@H]2[C@H](OS(C)(=O)=O)CO[C@@H]12	104053882	CFHDLWAMOHQNTF-KVFPUHGPSA-N	302.326	-1.526	30	40	DAEB	
Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@H](O)[C@H](O)CO)cc1	4566263	BTIPFNWZSBBFNB-GRYCIOLGSA-N	304.320	-1.018	30	40	DAEB	
N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575421096	GLYBMQVASHCMJN-MNOVXSKESA-N	316.360	-1.006	30	40	DAEB	
CS(=O)(=O)N/C(=N\[N+](=O)[O-])NCCOS(C)(=O)=O	16981867	NSKGRTLIUKYMNH-UHFFFAOYSA-N	304.306	-2.351	30	40	DAEB	
COCCN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	48302320	UTGHNUBBBQVOKF-UHFFFAOYSA-N	307.354	-1.276	30	40	DAEB	
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	5085200	FUTVTSDLQPMPRT-XHNCKOQMSA-N	320.323	-1.530	30	40	DAEB	
Cn1c(NC2CCN(CC(N)=O)CC2)c(C#N)c(=O)n(C)c1=O	44895948	DICUKMMNDZOQNA-UHFFFAOYSA-N	320.353	-1.683	30	40	DAEB	
C[C@H](O)[C@H](O)[C@H](O)C(/C=N/NC(N)=S)=N/NC(N)=S	104113923	YNGIGFWPOVHPNL-PWECJSNPSA-N	308.389	-2.903	30	40	DAEB	
CS(=O)(=O)OC[C@@H]1OC(=O)O[C@@H]1COS(C)(=O)=O	104390913	ZNVXPJIFOQSDFX-OLQVQODUSA-N	304.298	-1.157	30	40	DAEB	
C#CCNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	8069171	PFWMEZOVPGEFBQ-UHFFFAOYSA-N	309.713	-1.164	30	40	DAEB	
CS(=O)(=O)OC[C@@H]1OS(=O)O[C@@H]1COS(C)(=O)=O	104390918	NUIVNAIWDLKFPS-MSDIUINRSA-N	324.354	-1.699	30	40	DAEB	
CN1C(=O)C(=Nc2c(O)n(C)c(=O)n(C)c2=O)C(=O)N(C)C1=O	2522650	WZLSCPQYGQDGRG-UHFFFAOYSA-N	323.265	-2.088	30	40	DAEB	
NC(=O)C(=O)NN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N	6315906	YMHQKLNAXLELEV-UHFFFAOYSA-N	300.278	-1.409	30	40	DAEB	
NC(=S)N/N=C\C(=N\NC(N)=S)[C@@H](O)[C@@H](O)[C@@H](O)CO	100423353	ICDCYFFVTJNCPI-YIZZXVENSA-N	324.388	-3.930	30	40	DAEB	
C=CCNC(=O)CN1CCN(CC(=O)NC(=O)NC2CC2)CC1	23265978	RGBBYBLHVSWJDA-UHFFFAOYSA-N	323.397	-1.106	30	40	DAEB	
OC[C@@H]1O[C@H](O)[C@@H](/N=C/c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O	95626788	UIYDBYNUALKLFL-LLHIZLPKSA-N	311.290	-1.366	30	40	DAEB	in-vitro
COC(=O)[C@@]1(CS(C)(=O)=O)NC(=S)NC(=O)[C@H]1C#N	6384917	LVEXBWMXBXDWJX-ANLVUFKYSA-N	305.337	-1.913	30	40	DAEB	
N/C(=N\O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	38303525	UJSNJRHHJZOXPZ-VBKWPLKRSA-N	324.297	-2.281	30	40	DAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@H](O)[C@H](O)[C@@H](O)CO	17823397	ICDCYFFVTJNCPI-OJICMJEWSA-N	324.388	-3.930	30	40	DAEB	
N#CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)O	2561016	HFTOYZJDQMYPJK-BQBZGAKWSA-N	300.271	-2.222	30	40	DAEB	
C[C@@H](O)CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	69631564	YUSMULHWVWGIFR-SNVBAGLBSA-N	307.354	-1.542	30	40	DAEB