smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN1C(=O)N(C)[C@@H](NN=C(N)N)[C@@H]1NN=C(N)N	33581319	SCGQBRLKIMAQBJ-QWWZWVQMSA-N	258.290	-3.808	30	40	CAEB	
CNC(=O)NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31456872	YXFQEZCPTKNIPP-UHFFFAOYSA-N	291.267	-1.328	30	40	CAEB	
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	5296449	FYVFRAZBUUUFJP-JFHBFUHZSA-N	267.263	-3.666	30	40	CAEB	
N=C(N)N/N=C1/C=C(O)/C(=N\NC(=N)N)C=C1O	104392045	PKTLIPLMLUQUKK-JJNPTMGBSA-N	252.238	-1.438	30	40	CAEB	
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)[C@H](O)[C@@H]1O	1772591858	SBVJROARKRHKSD-CDPPZIPSSA-N	258.270	-1.493	30	40	CAEB	
Nc1nc2c(ncn2[C@H](C=O)O[C@H](C=O)CO)c(=O)[nH]1	3092793	YSMPETHKGOIUHM-RITPCOANSA-N	281.228	-2.024	30	40	CAEB	
C#CCNC(=O)CNC(=O)CNC(=O)c1ccco1	24587647	LDSQBVMOMFVHOO-UHFFFAOYSA-N	263.253	-1.125	30	40	CAEB	
C#C[C@]1(O)[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	29544662	KNGMLOFYXFWJLZ-FGGBMERFSA-N	268.225	-2.849	30	40	CAEB	
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)[C@@H](O)[C@@H]1O	1772591860	SBVJROARKRHKSD-GPTQDWHKSA-N	258.270	-1.493	30	40	CAEB	
OCC(CO)(CO)/N=C\C/C=N/C(CO)(CO)CO	113351966	CGNGZPMUVSJXGA-YRZGEUJTSA-N	278.305	-3.051	30	40	CAEB	
COc1ccc(/C=N/[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	16036162	NMMULIPYJSFGRK-KTVMLUJKSA-N	297.307	-1.086	30	40	CAEB	
Cc1cn([C@H](C=O)O[C@H](C=O)CO)c(=O)[nH]c1=O	1559432	ZTDAJZOXOGLQPV-SFYZADRCSA-N	256.214	-1.881	30	40	CAEB	
N#C[C@]1(C(N)=O)[C@@H]2[C@](O)(C[N+](=O)[O-])NC(=O)[C@@]21C#N	35323510	ANLBRAGQDSJMPX-WNXOTJQBSA-N	265.185	-2.783	30	40	CAEB	
COc1ccc(/C=N/[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1	100342293	NMMULIPYJSFGRK-VLQKWYGMSA-N	297.307	-1.086	30	40	CAEB	
NC(=S)N/N=C1/C[C@H](NNC(N)=S)[C@H]2CO[C@@H]1O2	4694201	IYIRZLBTPVSYQA-GMVQGLLLSA-N	290.374	-1.973	30	40	CAEB	
N#C[C@]1(C(N)=O)[C@H]2[C@]1(C#N)C(=O)N[C@]2(O)C[N+](=O)[O-]	15109872	ANLBRAGQDSJMPX-QIJVNODQSA-N	265.185	-2.783	30	40	CAEB	
NC(=S)N/N=C(\C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO	5620507	ZVARBXNYTPQERT-ZGUUJAIOSA-N	267.263	-3.665	30	40	CAEB	
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)[C@@H](O)[C@H]1O	1772591861	SBVJROARKRHKSD-IMICNGSGSA-N	258.270	-1.493	30	40	CAEB	
O=C[C@H](NC(=O)c1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	5341049	QCYHKZRHOGVACA-IRCOFANPSA-N	283.280	-1.941	30	40	CAEB	
N=C(N)N/C(N)=N\c1ccc(S(N)(=O)=O)cc1	6021177	BRYMGHBYJDJPIS-UHFFFAOYSA-N	256.291	-1.237	30	40	CAEB	in-vitro
NC(=S)N/N=C(\C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)CO	5620501	ZVARBXNYTPQERT-HUPPKOOLSA-N	267.263	-3.665	30	40	CAEB	
N#Cc1ncn(CC(=O)N[C@H]2CCS(=O)(=O)C2)n1	14143451	CXAYWSXRDLPMJZ-ZETCQYMHSA-N	269.286	-1.547	30	40	CAEB	
N#C[C@H](NCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO	31623634	GAIBNWDSTFNIAW-QNWHQSFQSA-N	266.297	-1.257	30	40	CAEB	
N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c12	8649403	SKDKFLFSBDYEDO-YWZCALJYSA-N	292.251	-1.380	30	40	CAEB	
N#Cc1c[nH]nc1NC(=O)C(=O)NCCN1CCOCC1	20676185	UMRGSAHNLRAADN-UHFFFAOYSA-N	292.299	-1.332	30	40	CAEB	
C=CCc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4771423	XUAFMQXKGPTTJN-KXUCPTDWSA-N	268.269	-1.094	30	40	CAEB	
CC(CNC(=O)C(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	33355318	UOMWCNXREJRRCR-UHFFFAOYSA-N	295.164	-1.358	30	40	CAEB	
O=C1NC(=O)[C@H]2[C@H]1[C@@H]1[C@H]3[C@H]4O[C@@H]4[C@@H]([C@H]4C(=O)NC(=O)[C@@H]43)[C@@H]12	104002065	DUIUAQYYEWOJMB-DWZAGFMJSA-N	288.259	-1.963	30	40	CAEB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6([C@H]7O[C@H]7[C@H]7O[C@@H]7[C@@]516)[C@H]2[C@H]43	104287538	MBSWULWMCHCPFT-QKYYUOSISA-N	299.286	-1.515	30	40	CAEB	
Cc1c(/C=N/N=C2/NC(=O)CS2)c(=O)n(C)c(=O)n1C	6472761	BPPSGEOTBZRVGQ-UUILKARUSA-N	295.324	-1.055	30	40	CAEB	
N/C(S)=N/N=C1[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O	5412995	WWBGVZDQWXDZLA-VJTZZWJDSA-N	251.264	-3.595	30	40	CAEB	
CSC(=S)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	6175068	XLRJSTNRZJXURG-QOETWVQQSA-N	284.359	-2.354	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C/N=C/c1ccccc1O	104148811	RQZWNISULUGOAW-GWLVJBOISA-N	285.296	-1.753	30	40	CAEB	
CCOC(=O)/C=N/c1c(N)n(C)c(=O)n(C)c1=O	13111842	VLIYOPACRJVEFT-LFYBBSHMSA-N	254.246	-1.068	30	40	CAEB	
CC(C)(C)OC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	4820459	UVFWQBQMEQKTIY-FNCVBFRFSA-N	279.289	-1.846	30	40	CAEB	
C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O	33833682	QJALTHDWQWOLLT-ZBGLXGBJSA-N	278.257	-2.166	30	40	CAEB	biogenic,in-vitro
COCCNC(=O)[C@@H]1C(=O)N(CCOC)C(=O)/C1=N\N	104273827	HUHKGWBVZZHMDU-GIJHHBAFSA-N	286.288	-2.305	30	40	CAEB	
CN(CC(=O)NC1CC1)c1c(C#N)c(=O)n(C)c(=O)n1C	14267008	DSJPMJYAKJZPNG-UHFFFAOYSA-N	291.311	-1.330	30	40	CAEB	
O=C1NN=C(n2nc3ccc([N+](=O)[O-])cc3[n+]2[O-])/C1=N/O	16431386	KQVHNEBSVGNHEQ-UHFFFAOYSA-N	291.183	-1.301	30	40	CAEB	
CCn1nccc1B1OC(=O)CN(C)CC(=O)O1	642882023	UPDLNPVCSLOCPJ-UHFFFAOYSA-N	251.051	-1.370	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)/C=N/Nc1ccccc1	4691991	MAKRUZFBMOBWLJ-WCFFIOMKSA-N	270.285	-1.480	30	40	CAEB	
N#Cc1cnn2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	5554412	JCZLDSSPTGHSFZ-SJQPAMGKSA-N	264.241	-1.381	30	40	CAEB	
CCOC(=O)C1S(=O)(=O)OCCOS1(=O)=O	73391151	JJLHEPUJIWLOHO-UHFFFAOYSA-N	274.272	-1.418	30	40	CAEB	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)COP(=O)(O)O	13518200	QRGVNIRPUOHVDD-SLPGGIOYSA-N	276.203	-2.324	30	40	CAEB	
CSC(=S)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5440894	XLRJSTNRZJXURG-UXBMSBRCSA-N	284.359	-2.354	30	40	CAEB	
C#CCCC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	221146441	KFJNGXGIGJWRMC-WJOQGRNVSA-N	259.258	-2.684	30	40	CAEB	
CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](O)CO	88466030	SOARVSUSWULNDI-MFQRKTBASA-N	293.272	-2.738	30	40	CAEB	
O=C(/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NCO	104218704	XTSUESZMUICIGD-AJROANJMSA-N	252.223	-3.848	30	40	CAEB	
NNOC(=O)c1cc(O)c(C(=O)ONN)cc1O	1857795612	OSSWTNBDOVLHRP-UHFFFAOYSA-N	258.190	-1.832	30	40	CAEB	
C[C@H](C(=O)N(C)CCC#N)N1CCN(C(=O)CO)CC1	89423021	RTIVFYZQDYNIAH-LLVKDONJSA-N	282.344	-1.117	30	40	CAEB	
CCOC(=O)c1nc[nH]c1NN=C1C(=O)NC(=O)NC1=O	8385555	ZFAGZDBXRHLNAP-UHFFFAOYSA-N	294.227	-1.280	30	40	CAEB	
NC(=S)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	5296454	FYVFRAZBUUUFJP-WBXWUGSASA-N	267.263	-3.666	30	40	CAEB	
CS(=O)(=O)CC(=N/O)/C(CS(C)(=O)=O)=N\O	104239208	XTDBKCRDRQAVMP-SFECMWDFSA-N	272.304	-1.264	30	40	CAEB	
C#CCCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	1857775978	XPUPYWMDKTXDBF-SCVMZPAESA-N	259.258	-2.842	30	40	CAEB	
CCOC(=O)c1nc[nH]c1NN=C(C(N)=O)C(N)=O	4817930	HGEIIQAYHABPTL-UHFFFAOYSA-N	268.233	-1.675	30	40	CAEB	
N#Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c2ncnc(N)c12	3653422	XOKJUSAYZUAMGJ-CCQAIOMUSA-N	291.267	-1.503	30	40	CAEB	
COC(=O)/C=c1/s/c(=C(\C#N)C(C)=O)[nH]c1=O	5024850	NLTOKYRRHVHJDI-ASVGJQBISA-N	252.251	-1.347	30	40	CAEB	
N#CCCN1CCN(c2c(NCCO)c(=O)c2=O)CC1	101694495	XKPJOABZUWDHOM-UHFFFAOYSA-N	278.312	-1.278	30	40	CAEB	
CC[C@@H]1C(=O)NCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	75103528	PUBVIEJALKVURI-SECBINFHSA-N	291.311	-1.330	30	40	CAEB	
C#CCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	8777097	IQWSPHWYZWTLTN-UHFFFAOYSA-N	257.271	-2.005	30	40	CAEB	
COC(=O)/C(=N/Nc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)CO	35193843	MPNYBZZFPCDKNX-BFZMXELVSA-N	298.295	-1.298	30	40	CAEB	
COc1ccc(/C=N\[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	102623911	NMMULIPYJSFGRK-ZMFFXSBGSA-N	297.307	-1.086	30	40	CAEB	
C#C[C@]1(O)[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@H]1O	5828033	JFIWEPHGRUDAJN-MYQHRXMXSA-N	267.241	-2.560	30	40	CAEB	
COC(=O)/C(=N/Nc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	35193841	MPNYBZZFPCDKNX-OZOMOYAQSA-N	298.295	-1.298	30	40	CAEB	
N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]cnc(=O)c12	17423316	SKDKFLFSBDYEDO-CIPNSKCISA-N	292.251	-1.792	30	40	CAEB	
CC(=O)Nc1c(C#N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5500738	QKFSYTOQCPTGHH-DKIAZLNASA-N	282.256	-1.675	30	40	CAEB	
CCOC(=O)C(=[N+]=[N-])C(=O)C[N+]12CCN(CC1)CC2	5543983	ZRQZDMMLCDCMPC-UHFFFAOYSA-N	267.309	-1.065	30	40	CAEB	
CC(=O)N[C@H](C=O)[C@H](O[C@H](C)C(=O)O)[C@@H](O)[C@H](O)CO	254393962	SOARVSUSWULNDI-BPKNUMDDSA-N	293.272	-2.738	30	40	CAEB	
C#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O	44062849	QCWBIPKYTBFWHH-CHIQAWFVSA-N	268.225	-2.871	30	40	CAEB	
C#Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	28771305	CDEURGJCGCHYFH-YIZRAAEISA-N	252.226	-1.841	30	40	CAEB	
OCC(CO)(CO)/N=C/C/C=N/C(CO)(CO)CO	113351968	CGNGZPMUVSJXGA-TUOIWHRTSA-N	278.305	-3.051	30	40	CAEB	
C=CCOC[C@H](O)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C	4317928	CNBCFKLIQBXOMX-SSDOTTSWSA-N	295.299	-1.431	30	40	CAEB	
C#CCCC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	221146504	KFJNGXGIGJWRMC-QVDPWDGTSA-N	259.258	-2.684	30	40	CAEB	
N#Cc1ncn(CC(=O)N[C@@H]2CCCCNC2=O)n1	40543240	UHAMCOCXPUVNPA-MRVPVSSYSA-N	262.273	-1.065	30	40	CAEB	
N#CCNC(=O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1	65541153	BYVXTGHMDTYRFK-NSHDSACASA-N	280.328	-1.051	30	40	CAEB	
CS(=O)(=O)OC[C@H]1OCO[C@@H]1COS(C)(=O)=O	1691470	QNVVAGQWXRQKGB-RNFRBKRXSA-N	290.315	-1.320	30	40	CAEB	
CC(=O)N1CCN(C(=O)C(=O)Nc2[nH]ncc2C#N)CC1	12323912	URDUPVQDGWUGIR-UHFFFAOYSA-N	290.283	-1.089	30	40	CAEB	
N/C(=N\[N+](=O)[O-])NCCCCCCN/C(N)=N/[N+](=O)[O-]	31923414	YPSSAYWNGXVQIE-UHFFFAOYSA-N	290.284	-1.261	30	40	CAEB	
CS(=O)(=O)O[C@H](CO)[C@@H](CO)OS(C)(=O)=O	104063112	LDAMJENHFVFPJU-PHDIDXHHSA-N	278.304	-2.339	30	40	CAEB	
COc1nc(/C(N)=N\OC(C)=O)nc(N2CCOCC2)n1	4581408	AJBOLFVJCXAHRR-UHFFFAOYSA-N	296.287	-1.100	30	40	CAEB	
Cc1cn([C@@H](C=O)O[C@H](C=O)CO)c(=O)[nH]c1=O	1559431	ZTDAJZOXOGLQPV-HTQZYQBOSA-N	256.214	-1.881	30	40	CAEB	
CC(C)(C)OC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	2380096	UVFWQBQMEQKTIY-UYXSQOIJSA-N	279.289	-1.846	30	40	CAEB	
CS(=O)(=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@H](O)[C@@H]1O	4743670	SRRSBHCHONHCPP-ZYNSJIGGSA-N	258.248	-3.238	30	40	CAEB	
CN(/N=C/C=N/N(C)C1=NCCN1)C1=NCCN1	1643171	PEQFDCVIQAZWEX-BGPOSVGRSA-N	250.310	-1.260	30	40	CAEB	
COc1ccc(/C=N/[C@@H]2[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	100365836	NMMULIPYJSFGRK-JNIZWSPDSA-N	297.307	-1.086	30	40	CAEB	
[N-]=[N+]=Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	77272168	VOPROYOABONMOS-UAKXSSHOSA-N	285.216	-1.910	30	40	CAEB	in-vitro
C=CCN1C(=O)CO[C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]21	2055751034	ZVZTUDUGUHCFQD-NXEZZACHSA-N	289.357	-1.110	30	40	CAEB	
C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)C#N	67913718	LHNFRFAOVVPESM-QORADQBASA-N	261.274	-1.649	30	40	CAEB	biogenic,in-vitro
O=C(CN(CCO)CCO)ON1C(=O)CCC1=O	329788129	QKIJZYMWPYBTGY-UHFFFAOYSA-N	260.246	-2.120	30	40	CAEB	
CC(C)(C)OC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	4820458	UVFWQBQMEQKTIY-JQCXWYLXSA-N	279.289	-1.846	30	40	CAEB	
COc1nc(OC/C(N)=N/O)nc(N2CCOCC2)n1	4435649	WWMIBMLWPNIBFX-UHFFFAOYSA-N	284.276	-1.158	30	40	CAEB	
Cn1c(=O)c2c(ncn2CC(=O)NCCC#N)n(C)c1=O	9378307	BLLFSRFFZCQHEH-UHFFFAOYSA-N	290.283	-1.536	30	40	CAEB	
CC(=O)N[C@H](/N=C(\C)O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	14944184	NLEYMEWIUAFBTA-RBXMUDONSA-N	280.277	-3.139	30	40	CAEB	
O=C[C@H](CO)O[C@H](C=O)n1cnc2c(=O)[nH]cnc21	13304294	RGWOFTGZWJGPHG-RNFRBKRXSA-N	266.213	-1.607	30	40	CAEB	
N#C[C@@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	4536605	GAIBNWDSTFNIAW-FDYHWXHSSA-N	266.297	-1.257	30	40	CAEB	
CS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O)[C@@H]1O	4743669	SRRSBHCHONHCPP-TYDWOXHJSA-N	258.248	-3.238	30	40	CAEB	
CC(=O)N[C@@H](C=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)CO	72265861	UYTJOJMXRBQBKF-SGIHWFKDSA-N	263.246	-2.664	30	40	CAEB	
C#CCNC(=O)COC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O	10943988	XWAAXISBCSAMHM-UHFFFAOYSA-N	293.279	-1.403	30	40	CAEB	
CN1C(=O)N(C)[C@H](NN=C(N)N)[C@H]1NN=C(N)N	33581318	SCGQBRLKIMAQBJ-IMJSIDKUSA-N	258.290	-3.808	30	40	CAEB	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H]1OC(C)(C)OC[C@H]1O	95917853	GIPVEPOQPWXJJC-SGIHWFKDSA-N	261.274	-1.437	30	40	CAEB	
O=c1n(C[C@H]2CO2)c(=O)n(C[C@@H]2CO2)n1C[C@@H]1CO1	1575260	ZTXDHEQQZVFGPK-DJLDLDEBSA-N	269.257	-1.992	30	40	CAEB	in-man
C[C@@H](C(=O)N(C)CCC#N)N1CCN(C(=O)CO)CC1	89423020	RTIVFYZQDYNIAH-NSHDSACASA-N	282.344	-1.117	30	40	CAEB	
CN(C)/C=N/n1cn[n+](CCCS(=O)(=O)O)c1	6451535	JSKDJPHRJBMCHG-RMKNXTFCSA-O	262.315	-1.199	30	40	CAEB	
Cn1cnc2c1c(=O)n(C/C=N/N=C(N)N)c(=O)n2C	33961048	ROSTULATFVLODX-LZWSPWQCSA-N	278.276	-2.307	30	40	CAEB	
NC(=S)N/N=C\Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O	4921681	ZJIXYSXDSURNRQ-OQYWKCLKSA-N	272.246	-1.736	30	40	CAEB	
Cn1c(NN2CCOCC2)c(C#N)c(=O)n(C)c1=O	12871893	ACPLEXXXZZGDCS-UHFFFAOYSA-N	265.273	-1.385	30	40	CAEB	
N=C(N)N/N=C\C(=N\NC(=N)N)[C@@H](O)[C@@H](O)CO	104051545	RKLZTWHXEWTGEY-PNWBDPIFSA-N	260.258	-3.992	30	40	CAEB	
CC[C@H]1C(=O)NCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	75103531	PUBVIEJALKVURI-VIFPVBQESA-N	291.311	-1.330	30	40	CAEB	
N=C(N)N/N=C1/C=C(O)/C(=N/NC(=N)N)C=C1O	104392046	PKTLIPLMLUQUKK-YJGGCFATSA-N	252.238	-1.438	30	40	CAEB	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	3794607	QCWBIPKYTBFWHH-BDNRQGISSA-N	268.225	-2.871	30	40	CAEB	
Cn1c(NCC(=O)N2CCCC2)c(C#N)c(=O)n(C)c1=O	14333057	WVIISZRRPYOEGN-UHFFFAOYSA-N	291.311	-1.010	30	40	CAEB	
NC(=S)N/N=C(\C(=O)O)[C@H](O)[C@H](O)[C@H](O)CO	257346741	ZVARBXNYTPQERT-GYKOPQAESA-N	267.263	-3.665	30	40	CAEB	
CC(=N/N/C(N)=N/[N+](=O)[O-])/C(C)=N\N/C(N)=N/[N+](=O)[O-]	17024898	YDIVHEKFULVPOS-UIYSNZQUSA-N	288.228	-2.070	30	40	CAEB	
COCCO[C@@H](C)C(/C=N\NC(=N)N)=N\NC(=N)N	104077030	KKDKQLTUZRVSKP-VSYADHFSSA-N	272.313	-1.654	30	40	CAEB	
O=C1NC(=O)[C@@H]2[C@H]3[C@H]([C@@H]12)[C@H]1[C@H]2O[C@@H]2[C@H]3[C@H]2C(=O)NC(=O)[C@@H]21	104002060	DUIUAQYYEWOJMB-QKWNPRLQSA-N	288.259	-1.963	30	40	CAEB	
OC[C@@H]1O[C@H](O)[C@H](/N=C\c2ccccc2O)[C@H](O)[C@@H]1O	4692130	VFWYEPIGHPIUNH-TWHJXLPRSA-N	283.280	-1.389	30	40	CAEB	
Cn1c(N2CCC(C(N)=O)CC2)c(C#N)c(=O)n(C)c1=O	12791425	ZEKGCDBILSCIMN-UHFFFAOYSA-N	291.311	-1.343	30	40	CAEB	
N#Cc1cn([C@H](CC(N)=O)C(=O)O)c(=O)nc1O	504466154	IUIDJWRBSKMAGY-RXMQYKEDSA-N	252.186	-1.678	30	40	CAEB	
CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c(=O)[nH]c1=O	43771803	KPJZKNCZUWDUIF-DNRKLUKYSA-N	296.279	-1.826	30	40	CAEB	
N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	4707530	XOKJUSAYZUAMGJ-UKHPNBTGSA-N	291.267	-1.503	30	40	CAEB	
O=c1n(C[C@@H]2CO2)c(=O)n(C[C@@H]2CO2)n1C[C@H]1CO1	72266900	ZTXDHEQQZVFGPK-HLTSFMKQSA-N	269.257	-1.992	30	40	CAEB	in-man
CN(/N=C/C(=N/N)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccccc1	16188762	DDSYWFVQYJSVOJ-DOQQJWMDSA-N	296.327	-1.502	30	40	CAEB	
C[C@@H](C#N)[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	67913716	LHNFRFAOVVPESM-WOJXGVEBSA-N	261.274	-1.649	30	40	CAEB	biogenic,in-vitro
CS(=O)(=O)CC(=N\N)/C(CS(C)(=O)=O)=N/N	104239434	CQIBHTODMDFGGO-NXZHAISVSA-N	270.336	-2.295	30	40	CAEB	
C(/C=N/NC1=NCCCN1)=N/NC1=NCCCN1	104309847	GZIVYCXKFRYFKO-BSHIDLADSA-N	250.310	-1.164	30	40	CAEB	
CCCCCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	85479087	QLZZYPWIRVQENX-LUTQBAROSA-N	277.317	-1.675	30	40	CAEB	
COC(=O)[C@]1(C[S@](C)=O)NC(=S)NC(=O)[C@@H]1C#N	6385099	INGNGGSODUOUHF-BNCQJIBISA-N	289.338	-1.579	30	40	CAEB	
CC(=O)NC(=N)N/N=C\C(C)=N\NC(=N)NC(C)=O	104059321	ONCIKFBLCLVLJJ-ZTPVMEFKSA-N	268.281	-1.331	30	40	CAEB	
C=CCN1CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C1	257289855	QALPKENLJOKXAO-NXEZZACHSA-N	264.347	-1.481	30	40	CAEB	
N#Cc1nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	4963169	XIOWKWJXDQTVCE-IZCITBFLSA-N	292.255	-2.108	30	40	CAEB	
COC(=O)[C@@]1(C[S@](C)=O)NC(=S)NC(=O)[C@H]1C#N	6384918	INGNGGSODUOUHF-LHESWKHVSA-N	289.338	-1.579	30	40	CAEB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6([C@H]7O[C@H]7[C@H]7O[C@@H]7[C@@]516)[C@H]2[C@@H]43	104287549	MBSWULWMCHCPFT-YEOJHGOISA-N	299.286	-1.515	30	40	CAEB	
COCCNC(=O)[C@H]1C(=O)N(CCOC)C(=O)/C1=N/N	102917350	HUHKGWBVZZHMDU-FEAFQJFKSA-N	286.288	-2.305	30	40	CAEB	
O=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H](O)CO	2574352	XBAAKGHPVXQWEM-JGWLITMVSA-N	260.220	-3.552	30	40	CAEB	
NC(=S)N/N=C(/C=N/NC(N)=S)[C@@H](O)[C@@H](O)CO	104105148	CVICRNVFBBHGTL-OEUMVVQZSA-N	294.362	-3.291	30	40	CAEB	
C=CCNC(=O)Cn1cnc2c(cnn2CCO)c1=O	5271369	WWVRAXXZVMLYJU-UHFFFAOYSA-N	277.284	-1.113	30	40	CAEB	
C=C[C@](C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	225461974	GKMKEUWZFLWKKU-PMXSCFQLSA-N	264.274	-2.260	30	40	CAEB	biogenic,in-vitro
COC(=O)/C(=N/Nc1ccccc1)[C@H](O)[C@@H](O)[C@@H](O)CO	16189550	MPNYBZZFPCDKNX-HODOGKHFSA-N	298.295	-1.298	30	40	CAEB	
CS(=O)(=O)O[C@@H]1COC[C@H]1OS(C)(=O)=O	2025052	BXOTVHIXLFYZMN-PHDIDXHHSA-N	260.289	-1.294	30	40	CAEB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NO)[C@@H](O)[C@H]1O	5008971	JKMMPUVFRIXQOW-KQQCLRPBSA-N	296.243	-2.467	30	40	CAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	4545927	VFRROHXSMXFLSN-MOJAZDJTSA-N	260.135	-3.262	30	40	CAEB	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@@H]1O	4809092	WQTLJGATGSAFQV-FCIPNVEPSA-N	283.313	-1.043	30	40	CAEB	
NC(=S)N/N=C(\C(=O)O)[C@H](O)[C@H](O)[C@@H](O)CO	16136225	ZVARBXNYTPQERT-HUEDRDJOSA-N	267.263	-3.665	30	40	CAEB	
N[C@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O	3870042	RITKHVBHSGLULN-UHNVWZDZSA-N	250.276	-1.322	30	40	CAEB	endogenous,in-vitro
O=C[C@H](CO)O[C@@H](C=O)n1cnc2c(=O)[nH]cnc21	5003147	RGWOFTGZWJGPHG-RQJHMYQMSA-N	266.213	-1.607	30	40	CAEB	
C[N+]12CC(=O)O[B-]1(c1ccc(CO)cc1)OC(=O)C2	1857794191	MKFAADYYRQWSMQ-UHFFFAOYSA-N	263.058	-1.115	30	40	CAEB	
C(/C=N/NC1=NCCCN1)=N\NC1=NCCCN1	17253864	GZIVYCXKFRYFKO-BGPOSVGRSA-N	250.310	-1.164	30	40	CAEB	
N/C(=N\[N+](=O)[O-])NNS(=O)(=O)c1ccccc1	38807882	QVYPHOYTTMJEML-UHFFFAOYSA-N	259.247	-1.024	30	40	CAEB	
O=C1NC(=S)N=C(O)/C1=N/Nc1nc(C(=O)O)n[nH]1	16382822	PGZXDIBLKAYTQK-UHFFFAOYSA-N	283.229	-1.358	30	40	CAEB	
N[C@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O	3870043	RITKHVBHSGLULN-RFZPGFLSSA-N	250.276	-1.322	30	40	CAEB	endogenous,in-vitro
CNC(=S)N/N=C\Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O	4933698	FBWFEAASMKCBCW-SGAXSIHGSA-N	286.273	-1.476	30	40	CAEB	
COC(=O)/C=c1/s/c(=C(/C#N)C(C)=O)[nH]c1=O	16661282	NLTOKYRRHVHJDI-JSXJEZROSA-N	252.251	-1.347	30	40	CAEB	
CN(/N=C/C(=N/N)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	6178420	DDSYWFVQYJSVOJ-KRXGRVHHSA-N	296.327	-1.502	30	40	CAEB	
CNC(=S)N/N=C/Cn1cc([N+](=O)[O-])c(=O)nc1O	17013953	FBWFEAASMKCBCW-WTDSWWLTSA-N	286.273	-1.063	30	40	CAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(N)=O)c1=O	7394448	GZGLNFBHJNPSSC-UHFFFAOYSA-N	266.257	-1.971	30	40	CAEB	
COc1ccc(/C=N/[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	16036161	NMMULIPYJSFGRK-UKNMNOALSA-N	297.307	-1.086	30	40	CAEB	
N#Cc1cnn2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	5554415	JCZLDSSPTGHSFZ-DKIAZLNASA-N	264.241	-1.381	30	40	CAEB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NO)[C@@H](O)[C@@H]1O	5008975	JKMMPUVFRIXQOW-YGWYGLMTSA-N	296.243	-2.467	30	40	CAEB	
CCOC(=O)NC(=O)c1cn(CC#N)c(=O)[nH]c1=O	36644192	GWVKDWSAFKQMGE-UHFFFAOYSA-N	266.213	-1.054	30	40	CAEB	
CS(=O)(=O)O[C@@H](CN)[C@@H](CN)OS(C)(=O)=O	104056672	NSAPRFCLKAJJDE-OLQVQODUSA-N	276.336	-2.407	30	40	CAEB	
CN(/N=C/C(=N/N)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1	16188766	DDSYWFVQYJSVOJ-QPJCOPHGSA-N	296.327	-1.502	30	40	CAEB	
CN(C)CCNC(=O)c1cncc(C(=O)N=C(N)N)c1	242574928	NJWJVFJEUMBSJL-UHFFFAOYSA-N	278.316	-1.213	30	40	CAEB	
NC(=O)c1nc[nH]c1N/N=C1/C(=O)NC(=O)N=C1O	8694885	YZTNQULTOGHDTP-UHFFFAOYSA-N	265.189	-1.517	30	40	CAEB	
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	13787582	FYVFRAZBUUUFJP-XRRUOEBVSA-N	267.263	-3.666	30	40	CAEB	
CS(=O)(=O)O[C@@H](CO)[C@@H](CO)OS(C)(=O)=O	1581200	LDAMJENHFVFPJU-OLQVQODUSA-N	278.304	-2.339	30	40	CAEB	
CC(C)(C)OC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	16322930	UVFWQBQMEQKTIY-XGEHTFHBSA-N	279.289	-1.846	30	40	CAEB	
CC(/C=N\NC(=N)N[N+](=O)[O-])=N\NC(=N)N[N+](=O)[O-]	104394178	YRFFDTWGECCZDP-GPBXNHIQSA-N	274.201	-2.041	30	40	CAEB	
O=C1NC(=O)[C@H]2[C@H]1[C@@H]1[C@H]3O[C@@H]3[C@@H]2[C@@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]12	104002071	DUIUAQYYEWOJMB-NDHFRPGOSA-N	288.259	-1.963	30	40	CAEB	
NC(=O)c1cc[n+](CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1	1818095	DEWPHUKEMCNSIE-UHFFFAOYSA-O	290.259	-1.912	30	40	CAEB	
CS(=O)(=O)OCC[C@@H](O)COS(C)(=O)=O	1631265	RGMSIGKBRQRMBD-ZCFIWIBFSA-N	262.305	-1.310	30	40	CAEB	
NC(=S)N/N=C\C(C[C@H](O)CO)=N\NC(N)=S	5665599	LKETYIMFLVARIV-APDYACSASA-N	278.363	-2.262	30	40	CAEB	
N#Cc1nn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4963165	XIOWKWJXDQTVCE-POYYFJLXSA-N	292.255	-2.108	30	40	CAEB	
N#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1	19857720	BCXMGIBSWTWNPP-UHFFFAOYSA-N	266.261	-1.438	30	40	CAEB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/N1CCN(C)CC1	543354	UCISKTXASDKXIV-KPKJPENVSA-N	251.290	-1.047	30	40	CAEB	
CS(=O)(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H](CO)[C@H]1O	4743667	SRRSBHCHONHCPP-CJZRUXIPSA-N	258.248	-3.238	30	40	CAEB	
CCOC(=O)NC(=O)NC(=O)C([N+](=O)[O-])[N+](=O)[O-]	100342241	VHQWFGJRHKEBKQ-UHFFFAOYSA-N	264.150	-1.152	30	40	CAEB	
CS(=O)(=O)O[C@H]1COC[C@H]1OS(C)(=O)=O	104200974	BXOTVHIXLFYZMN-OLQVQODUSA-N	260.289	-1.294	30	40	CAEB	
COc1ccc(/C=N/[C@H]2[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	100365840	NMMULIPYJSFGRK-OACGRIIQSA-N	297.307	-1.086	30	40	CAEB	
C=CCc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	2020039	XUAFMQXKGPTTJN-UTLUCORTSA-N	268.269	-1.094	30	40	CAEB	
N=C(N)N/C(N)=N\Cc1ccc(S(N)(=O)=O)cc1	1714312	ANGRTLKLSBCWDK-UHFFFAOYSA-N	270.318	-1.368	30	40	CAEB	
COc1ccc(/C=N/[C@@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@H]2O)cc1	44021350	NMMULIPYJSFGRK-FMWOEFOMSA-N	297.307	-1.086	30	40	CAEB	
C#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	44062846	QCWBIPKYTBFWHH-IBCQBUCCSA-N	268.225	-2.871	30	40	CAEB	
C[C@H](O)[C@H](O)[C@H](O)C(/C=N\NC(=N)N)=N\NC(=N)N	8627981	UVCXFVHDGWJDBC-UKXGNFLQSA-N	274.285	-3.603	30	40	CAEB	
O=S1(=O)OCC2(CO1)COS(=O)(=O)OC2	137120367	YHTPVDJKWQQLPM-UHFFFAOYSA-N	260.245	-1.444	30	40	CAEB	
C=CCNC(=O)NC(=O)Cn1nnc(CC(=O)OC)n1	58214915	YJKPDIXMJBJSES-UHFFFAOYSA-N	282.260	-1.600	30	40	CAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@@H](O)CO	104116765	COVBIZNXPXGVCE-YLAYUNGJSA-N	264.336	-2.652	30	40	CAEB	
Cn1c(N2CCNC(=O)C2)c(C#N)c(=O)n(C)c1=O	12891174	LNKLJMKYVOGEAQ-UHFFFAOYSA-N	263.257	-2.108	30	40	CAEB	
CS(=O)(=O)O[C@H]1COC[C@@H]1OS(C)(=O)=O	2025055	BXOTVHIXLFYZMN-WDSKDSINSA-N	260.289	-1.294	30	40	CAEB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NO)[C@@H](O)[C@@H]1O	5008974	JKMMPUVFRIXQOW-AZOMRORLSA-N	296.243	-2.467	30	40	CAEB	
CS(=O)(=O)N1CCN(CCN/C(N)=N\C2CC2)CC1	58392936	PBXNXYNKLCHLAA-UHFFFAOYSA-N	289.405	-1.370	30	40	CAEB	
COCCNC(=O)[C@@H]1C(=O)N(CCOC)C(=O)/C1=N/N	102917351	HUHKGWBVZZHMDU-DMPRARNXSA-N	286.288	-2.305	30	40	CAEB	
CS(=O)(=O)OCCOCCOS(C)(=O)=O	72399704	CEGQKEWSEGCYRS-UHFFFAOYSA-N	262.305	-1.045	30	40	CAEB	in-vitro
CNC(=S)N/N=C/C(CO)=N\NC(=S)NC	18183246	AUZJDOWZFUOTFD-NXJJZKOQSA-N	262.364	-1.492	30	40	CAEB	
C(/C=N\NC1=NCCCN1)=N/NC1=NCCCN1	8665440	GZIVYCXKFRYFKO-DUGOVBPYSA-N	250.310	-1.164	30	40	CAEB	
CS(=O)(=O)OC[C@@H]1OCO[C@H]1COS(C)(=O)=O	1847247	QNVVAGQWXRQKGB-BQBZGAKWSA-N	290.315	-1.320	30	40	CAEB	
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	245380659	FYVFRAZBUUUFJP-KVZPCAQWSA-N	267.263	-3.666	30	40	CAEB	
COc1ccc(/C=N/[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)cc1	44021353	NMMULIPYJSFGRK-JDQSOVRBSA-N	297.307	-1.086	30	40	CAEB	
C=C[C@@](C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	225461950	GKMKEUWZFLWKKU-RRDOJEEWSA-N	264.274	-2.260	30	40	CAEB	biogenic,in-vitro
COCCNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31456443	WTLSMQSNVYMETK-UHFFFAOYSA-N	292.295	-1.021	30	40	CAEB	
CC(=O)N[C@H](C=O)[C@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO	4533789	SOARVSUSWULNDI-GRUVDUQJSA-N	293.272	-2.738	30	40	CAEB	
ON=C1C(=NO)C(=NO)C(=NO)C(=NO)C1=NO	32264268	SAKYWKIKKJKDBM-UHFFFAOYSA-N	258.150	-1.019	30	40	CAEB	
CC(C)(C)OC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	254699968	UVFWQBQMEQKTIY-HXFLIBJXSA-N	279.289	-1.846	30	40	CAEB	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO	3062494	NKAZPPULGJTBBY-ZETCQYMHSA-N	295.299	-1.626	30	40	CAEB	biogenic
OC[C@@H](O)[C@@H](O)[C@H](O)C/N=C\c1ccccc1O	4691969	LWAWPVVJYQWZEU-WBDVQGENSA-N	255.270	-1.114	30	40	CAEB	
C[C@H](O)[C@H](O)[C@H](O)C(/C=N\NC(=N)N)=N/NC(=N)N	104116167	UVCXFVHDGWJDBC-HLHUHNFGSA-N	274.285	-3.603	30	40	CAEB	
O=C1C(OP(=O)(O)O)=C(O)O[C@@H]1[C@@H](O)CO	5131829	DWGPSNYAMMWMIW-ZAFYKAAXSA-N	256.103	-1.856	30	40	CAEB	
N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4707527	XOKJUSAYZUAMGJ-YWZCALJYSA-N	291.267	-1.503	30	40	CAEB	
N#Cc1cn([C@@H](CC(N)=O)C(=O)O)c(=O)nc1O	504466155	IUIDJWRBSKMAGY-YFKPBYRVSA-N	252.186	-1.678	30	40	CAEB	
CCN(CC#N)CC(=O)N1CCN(S(C)(=O)=O)CC1	103402379	ULGQPAZKBSIAPL-UHFFFAOYSA-N	288.373	-1.064	30	40	CAEB	
NC(=S)N/N=C/C(C[C@H](O)CO)=N/NC(N)=S	104215673	LKETYIMFLVARIV-KGVLFMGFSA-N	278.363	-2.262	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=NNc1ccccc1	299888502	MAKRUZFBMOBWLJ-IRCOFANPSA-N	270.285	-1.480	30	40	CAEB	
COc1ccc(/C=N\[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	102623908	NMMULIPYJSFGRK-DRGLNKIJSA-N	297.307	-1.086	30	40	CAEB	
CNC(=S)N/N=C\C(CO)=N/NC(=S)NC	104334042	AUZJDOWZFUOTFD-FWMJSXNXSA-N	262.364	-1.492	30	40	CAEB	
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	100033330	VFRROHXSMXFLSN-KCDKBNATSA-N	260.135	-3.262	30	40	CAEB	in-vivo
C#C[C@]1(O)[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@H]1O	1484901	KNGMLOFYXFWJLZ-HLFIEIIFSA-N	268.225	-2.849	30	40	CAEB	
CS(=O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@@H](CO)[C@H]1O	4743668	SRRSBHCHONHCPP-XUVCUMPTSA-N	258.248	-3.238	30	40	CAEB	
NC(=S)N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	6292544	OMQATPITDSAIFV-NBFALOKLSA-N	253.280	-3.759	30	40	CAEB	
OC[C@H]1O[C@@H](O)[C@H](/N=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O	100467228	YEGCFQGBOCFKSA-GSESWZLYSA-N	283.280	-1.389	30	40	CAEB	biogenic
CC(=O)Nc1c(C#N)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5500740	QKFSYTOQCPTGHH-YSSBGUOXSA-N	282.256	-1.675	30	40	CAEB	
C=C1O[C@@H](On2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35024483	NJWCNYOOUNSXHX-XSSZXYGBSA-N	265.229	-1.571	30	40	CAEB	
O=C(/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)NCO	104218709	XTSUESZMUICIGD-LRYQZDLOSA-N	252.223	-3.848	30	40	CAEB	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H]1O	12603763	DFQYERARJPLKSC-BSJXLVFVSA-N	270.285	-2.249	30	40	CAEB	biogenic,in-vitro
N/C(=N/N=c1c(=O)c2ccccc2c1=O)c1nonc1N	6476342	LKNYUIYCADZYCP-UHFFFAOYSA-N	284.235	-1.378	30	40	CAEB	
NC(=S)N/N=C(\C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO	5620504	ZVARBXNYTPQERT-KICXUXIWSA-N	267.263	-3.665	30	40	CAEB	
CC(=O)/N=C1\N[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1	6781002	KIYFCTCAZYXYID-VXGBXAGGSA-N	261.237	-1.188	30	40	CAEB	biogenic
Nc1nc(/C(=N\O)C(=O)NCCNCCO)cs1	7367688	GWXGEKMLHDGBEC-VGOFMYFVSA-N	273.318	-1.398	30	40	CAEB	
CC(=O)N[C@H](C=O)[C@H](O[C@H](C)C(=O)O)[C@@H](O)[C@@H](O)CO	254393964	SOARVSUSWULNDI-HHCWIIQDSA-N	293.272	-2.738	30	40	CAEB	
COCCN/C(=N\C1CC1)NCCNS(C)(=O)=O	75583093	KMSUENKTFQAXDN-UHFFFAOYSA-N	278.378	-1.120	30	40	CAEB	
N#C[C@@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4536611	BSKZKDYEPSUDKJ-KSTCHIGDSA-N	296.323	-1.896	30	40	CAEB	
COC(=O)/C(=N/Nc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)CO	35193844	MPNYBZZFPCDKNX-CCEGDCBKSA-N	298.295	-1.298	30	40	CAEB	
CC(=O)Nc1c(C#N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5500736	QKFSYTOQCPTGHH-SJQPAMGKSA-N	282.256	-1.675	30	40	CAEB	
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)O	100051514	KRCSEEITTBNSQS-SLPGGIOYSA-N	259.236	-3.585	30	40	CAEB	
CC(=O)N[C@H](C=O)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO	4533791	SOARVSUSWULNDI-QXOHVQIXSA-N	293.272	-2.738	30	40	CAEB	
C#Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	5112457	CDEURGJCGCHYFH-CIUDSAMLSA-N	252.226	-1.841	30	40	CAEB	
NC(=S)N/N=C(\C(=O)O)[C@H](O)[C@@H](O)[C@@H](O)CO	16136223	ZVARBXNYTPQERT-WDFLAFEFSA-N	267.263	-3.665	30	40	CAEB	
NC(=S)N/N=C/C(=N\NC(N)=S)[C@@H](O)[C@@H](O)CO	18007221	CVICRNVFBBHGTL-PDFWBRMLSA-N	294.362	-3.291	30	40	CAEB	
CS(=O)(=O)OCCOC(=O)COS(C)(=O)=O	104336117	RJVQIJBYLNSTDN-UHFFFAOYSA-N	276.288	-1.518	30	40	CAEB	
C[C@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)C(C(N)=O)=C(N)C1=O	105400142	LPYSGWGVFQFKJA-KTTYBDMYSA-N	294.263	-2.584	30	40	CAEB	
N#Cc1cnn2ccn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	5554413	JCZLDSSPTGHSFZ-YSSBGUOXSA-N	264.241	-1.381	30	40	CAEB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/Nc1ccccc1	253569159	MAKRUZFBMOBWLJ-LZTKANNUSA-N	270.285	-1.480	30	40	CAEB	
N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]cnc(=O)c12	8649405	SKDKFLFSBDYEDO-UKHPNBTGSA-N	292.251	-1.792	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)C/N=C\c1ccccc1O	104254619	LWAWPVVJYQWZEU-UESVICBLSA-N	255.270	-1.114	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C/N=C\c1ccccc1O	5063694	RQZWNISULUGOAW-RABZFBLQSA-N	285.296	-1.753	30	40	CAEB	
CC(=O)/N=C1\N[C@]2(O)C(=O)c3ccccc3[C@]2(O)N1	6781004	KIYFCTCAZYXYID-NEPJUHHUSA-N	261.237	-1.188	30	40	CAEB	biogenic
CN(/N=C/C(=N/N)[C@@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1	6178428	DDSYWFVQYJSVOJ-YHZFSEMZSA-N	296.327	-1.502	30	40	CAEB	
Cn1cc[n+](CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1	7813313	GEFJFRNZWCHNPW-UHFFFAOYSA-O	278.292	-1.825	30	40	CAEB	
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	245380658	FYVFRAZBUUUFJP-ADJHQBQESA-N	267.263	-3.666	30	40	CAEB	
O=C(/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NCO	4579012	XTSUESZMUICIGD-NWWUKNPJSA-N	252.223	-3.848	30	40	CAEB	
NC(=S)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	5296451	FYVFRAZBUUUFJP-ZBEFQTKDSA-N	267.263	-3.666	30	40	CAEB	
C#C[C@]1(O)[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	5828032	KNGMLOFYXFWJLZ-MYQHRXMXSA-N	268.225	-2.849	30	40	CAEB	
C=CCNC(=O)NC(=O)CN1CCN(CCO)CC1	40460412	KPZIPPIPCCADPQ-UHFFFAOYSA-N	270.333	-1.392	30	40	CAEB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]6([C@@H]2[C@H]43)[C@H]2O[C@H]2[C@H]2O[C@@H]2[C@@]516	104287543	MBSWULWMCHCPFT-JHWOMBFJSA-N	299.286	-1.515	30	40	CAEB	
C#C[C@]1(O)[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@H]1O	1484900	JFIWEPHGRUDAJN-HLFIEIIFSA-N	267.241	-2.560	30	40	CAEB	
C#Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4235	CDEURGJCGCHYFH-VGMNWLOBSA-N	252.226	-1.841	30	40	CAEB	
C#C[C@]1(O)[C@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O	31909717	JFIWEPHGRUDAJN-QSKNDCFUSA-N	267.241	-2.560	30	40	CAEB	
N#C[C@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4536609	BSKZKDYEPSUDKJ-MRTXSQPYSA-N	296.323	-1.896	30	40	CAEB	
O=C(C(C(=O)N1CCOCC1)[N+](=O)[O-])N1CCOCC1	102580717	PGPGHFDANQYRMK-UHFFFAOYSA-N	287.272	-1.651	30	40	CAEB	
O=c1n(C[C@@H]2CO2)c(=O)n(C[C@@H]2CO2)n1C[C@@H]1CO1	1481726	ZTXDHEQQZVFGPK-IWSPIJDZSA-N	269.257	-1.992	30	40	CAEB	in-man
Nc1nc2c(ncn2[C@@H](C=O)O[C@H](C=O)CO)c(=O)[nH]1	3092792	YSMPETHKGOIUHM-PHDIDXHHSA-N	281.228	-2.024	30	40	CAEB	
Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@@H](CO)[C@@H]2O[C@@H]21	5389846	BGVOEVFRVVUOBL-WUZBBMAGSA-N	265.229	-1.641	30	40	CAEB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NO)[C@@H](O)[C@H]1O	5008973	JKMMPUVFRIXQOW-AVAJSQPUSA-N	296.243	-2.467	30	40	CAEB	
N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c12	8649404	SKDKFLFSBDYEDO-YLJFRXORSA-N	292.251	-1.380	30	40	CAEB	
Cn1c(NCCN2CCOCC2)c(C#N)c(=O)n(C)c1=O	22373816	FWLCBROQQZSYCS-UHFFFAOYSA-N	293.327	-1.300	30	40	CAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	4545928	VFRROHXSMXFLSN-KAZBKCHUSA-N	260.135	-3.262	30	40	CAEB	in-vitro
N#CC[C@@H](NC(=O)C1=C[C@@H](N)[C@@H](O)[C@H](O)C1)C(N)=O	58990757	OKTCWWQCSZTEQE-FNCVBFRFSA-N	268.273	-2.751	30	40	CAEB	biogenic,in-vitro
CC(/C=N\N=C(/N)N[N+](=O)[O-])=N/NC(=N)N[N+](=O)[O-]	17327866	YRFFDTWGECCZDP-LAWPVJTFSA-N	274.201	-2.250	30	40	CAEB	
C=CCc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4771422	XUAFMQXKGPTTJN-LPEHRKFASA-N	268.269	-1.094	30	40	CAEB	
C#CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9378350	OGEVHUILHCANMC-UHFFFAOYSA-N	275.268	-1.817	30	40	CAEB	
CCn1cc(C#N)c(=O)n(CC(=O)NCCC#N)c1=O	31794626	AANNLADFIDFLFB-UHFFFAOYSA-N	275.268	-1.069	30	40	CAEB	
NC(=S)N/N=C(/C=N/NC(N)=S)[C@@H](O)CO	104116770	COVBIZNXPXGVCE-ACOZJPJESA-N	264.336	-2.652	30	40	CAEB	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO	3062496	NKAZPPULGJTBBY-SSDOTTSWSA-N	295.299	-1.626	30	40	CAEB	biogenic
Cn1c2c(c(=O)n(C)c1=O)/C(=N/NC(N)=S)C(=O)N2	17918505	RMFONAMFKUBYMK-UHFFFAOYSA-N	282.285	-2.427	30	40	CAEB	
N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4707528	XOKJUSAYZUAMGJ-YLJFRXORSA-N	291.267	-1.503	30	40	CAEB	
CN(/N=C/C(=N/N)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1	6178422	DDSYWFVQYJSVOJ-TZNNNCJOSA-N	296.327	-1.502	30	40	CAEB	
Nc1nc(=O)c2c([nH]1)N/C(=C/C(=O)C(=O)O)C(=O)N2	148600268	BNJFLPKUALUAFG-OWOJBTEDSA-N	265.185	-1.746	30	40	CAEB	
NC(=S)N/N=C\C(C[C@H](O)CO)=N/NC(N)=S	104215668	LKETYIMFLVARIV-QIGKHQSZSA-N	278.363	-2.262	30	40	CAEB	
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	34460043	KPLKOOBPQQYUTM-PNHWDRBUSA-N	268.225	-2.849	30	40	CAEB	
NC(=S)NN=C1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O	4353253	WWBGVZDQWXDZLA-VSOAQEOCSA-N	251.264	-4.006	30	40	CAEB	
C=CCN1CC[C@@](O)(CNC(=O)COC)[C@H](O)C1	1848353361	PZYHUQLRBAWPIY-ZYHUDNBSSA-N	258.318	-1.267	30	40	CAEB	
CN1N=C(N)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)C1=O	16949027	YPNSMKBSMHALCP-ZSOIEALJSA-N	296.312	-1.154	30	40	CAEB	
OC[C@@H]1O[C@H](O)[C@@H](/N=C/c2ccccc2O)[C@H](O)[C@@H]1O	104329827	VFWYEPIGHPIUNH-QHIGCGHMSA-N	283.280	-1.389	30	40	CAEB	
N#Cc1cnn2ccn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	5554417	JCZLDSSPTGHSFZ-QCBRBAQYSA-N	264.241	-1.381	30	40	CAEB	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccccc1	238752965	MAKRUZFBMOBWLJ-RIYHRDMESA-N	270.285	-1.480	30	40	CAEB	
Cc1cc(=O)[nH]c(/N=C(\N)N2CCN(CCO)CC2)n1	20423491	BWIGOKPBISYJES-UHFFFAOYSA-N	280.332	-1.366	30	40	CAEB	
Cc1cn([C@@H](C=O)O[C@@H](C=O)CO)c(=O)[nH]c1=O	1559433	ZTDAJZOXOGLQPV-JGVFFNPUSA-N	256.214	-1.881	30	40	CAEB	
CN(/N=C/C(=N/N)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	6178425	DDSYWFVQYJSVOJ-QNGMSSPRSA-N	296.327	-1.502	30	40	CAEB	
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)[C@H](O)[C@H]1O	1772591859	SBVJROARKRHKSD-FOKACVKASA-N	258.270	-1.493	30	40	CAEB	
NC(=S)N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	6292559	OMQATPITDSAIFV-HIYKHBHDSA-N	253.280	-3.759	30	40	CAEB	
OC[C@@H]1O[C@H](O)[C@@H](/N=C\c2ccccc2O)[C@H](O)[C@@H]1O	4692131	VFWYEPIGHPIUNH-SMLSFPQOSA-N	283.280	-1.389	30	40	CAEB	
[O-][n+]1onc2c1/C(=N\O)c1no[n+]([O-])c1/C2=N\O	100680989	ROTQGCWMITVGQF-NDBDHSCESA-N	254.118	-2.304	30	40	CAEB	
NC(=O)C(=NNc1ccc(O)c(C(=O)O)c1)C(N)=O	4477571	FGBOQCSMRHGSTC-UHFFFAOYSA-N	266.213	-1.171	30	40	CAEB	
C#CCNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	29750472	HWBMRBKANRLSGW-UHFFFAOYSA-N	272.264	-1.034	30	40	CAEB	
N=C(N)N/N=C\C(=N/NC(=N)N)[C@@H](O)[C@@H](O)CO	104051550	RKLZTWHXEWTGEY-PEEVQGCZSA-N	260.258	-3.992	30	40	CAEB	
CSC(=S)N/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5440897	XLRJSTNRZJXURG-BYGHLYCRSA-N	284.359	-2.354	30	40	CAEB	
N/C(=N\[N+](=O)[O-])N(CO)N(CO)/C(N)=N/[N+](=O)[O-]	16136368	FLMHAPVNKDEJAW-UHFFFAOYSA-N	266.174	-3.582	30	40	CAEB	
CS(=O)(=O)OCCNCCOS(C)(=O)=O	95794000	XGJRKCHXLMZIIU-UHFFFAOYSA-N	261.321	-1.472	30	40	CAEB	
CC(=O)NC(=N)N/N=C\C(C)=N/NC(=N)NC(C)=O	104059325	ONCIKFBLCLVLJJ-CYAPDJJASA-N	268.281	-1.331	30	40	CAEB	
Nc1nc2c(ncn2[C@H](C=O)O[C@@H](C=O)CO)c(=O)[nH]1	3092795	YSMPETHKGOIUHM-WDSKDSINSA-N	281.228	-2.024	30	40	CAEB	
N#C[C@@H](NCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO	4536602	GAIBNWDSTFNIAW-FVCCEPFGSA-N	266.297	-1.257	30	40	CAEB	
CN(/N=C\C=N\N(C)C1=NCCN1)C1=NCCN1	8665449	PEQFDCVIQAZWEX-BSHIDLADSA-N	250.310	-1.260	30	40	CAEB	
NC(=S)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	5296457	FYVFRAZBUUUFJP-FPRJZWEVSA-N	267.263	-3.666	30	40	CAEB	
C[C@@H](C#N)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	67913710	LHNFRFAOVVPESM-CTPKJSQQSA-N	261.274	-1.649	30	40	CAEB	biogenic,in-vitro
[O-][n+]1onc2c1/C(=N/O)c1no[n+]([O-])c1/C2=N/O	18008734	ROTQGCWMITVGQF-FACPPWRESA-N	254.118	-2.304	30	40	CAEB	
NC(=S)NN=C1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O	18100813	WWBGVZDQWXDZLA-QRXFDPRISA-N	251.264	-4.006	30	40	CAEB	
N#CC(C#N)=c1c2n[nH]nc2c(=C(C#N)C#N)c2n[nH]nc12	3152599	PXKBFVMJQOYOTD-UHFFFAOYSA-N	286.218	-1.375	30	40	CAEB	
CN(/N=C\C=N/N(C)C1=NCCN1)C1=NCCN1	17253908	PEQFDCVIQAZWEX-DUGOVBPYSA-N	250.310	-1.260	30	40	CAEB	
N#Cc1ncn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	14143450	CXAYWSXRDLPMJZ-SSDOTTSWSA-N	269.286	-1.547	30	40	CAEB	
NC(=O)C(NC(=O)NCC#Cc1ccccc1)C(N)=O	40501944	UHDUKPUGQMQPKM-UHFFFAOYSA-N	274.280	-1.324	30	40	CAEB	
O=C[C@@H](CO)O[C@H](C=O)n1cnc2c(=O)[nH]cnc21	13304290	RGWOFTGZWJGPHG-NKWVEPMBSA-N	266.213	-1.607	30	40	CAEB	
CS(=O)(=O)C1S(=O)(=O)OCCOS1(=O)=O	73404532	GYFGCYZQUPQHSE-UHFFFAOYSA-N	280.301	-1.979	30	40	CAEB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@H]1O	4809090	WQTLJGATGSAFQV-HGOUYRHRSA-N	283.313	-1.043	30	40	CAEB	
C=CCNC(=S)NC=C1C(=O)NC(=O)NC1=O	13545694	NYMBNSWXYHDBHB-UHFFFAOYSA-N	254.271	-1.114	30	40	CAEB	
C#CCNC(=O)CN1CCN(CC(=O)NCC)CC1	29671066	BXSPOHSBPGCNMX-UHFFFAOYSA-N	266.345	-1.511	30	40	CAEB	
Nc1nonc1C(=O)NCCN/C(=N/O)c1nonc1N	4682793	JMTLTOFSLWEIMD-UHFFFAOYSA-N	297.235	-2.228	30	40	CAEB	
CC(C)(C)OC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	254699969	UVFWQBQMEQKTIY-RYPBNFRJSA-N	279.289	-1.846	30	40	CAEB	
OCCN(CC#CCN(CCO)CCO)CCO	1760261	LQKVTJKNXPYNTL-UHFFFAOYSA-N	260.334	-2.437	30	40	CAEB	
N/C(=N\[N+](=O)[O-])N(N)CCN(N)/C(N)=N/[N+](=O)[O-]	38807895	ZHIHNFJLYOJIQH-UHFFFAOYSA-N	264.206	-3.649	30	40	CAEB	
O=C(/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)NCO	4579013	XTSUESZMUICIGD-GSCFLTLRSA-N	252.223	-3.848	30	40	CAEB	
COC(=O)/C(=N/Nc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO	35193839	MPNYBZZFPCDKNX-OTWYTLOISA-N	298.295	-1.298	30	40	CAEB	
N#Cc1nn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	4963167	XIOWKWJXDQTVCE-YRCUVVFSSA-N	292.255	-2.108	30	40	CAEB	
CS(=O)(=O)OC[C@@H]1OCO[C@@H]1COS(C)(=O)=O	104386923	QNVVAGQWXRQKGB-KNVOCYPGSA-N	290.315	-1.320	30	40	CAEB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]6([C@@H]2[C@@H]43)[C@H]2O[C@H]2[C@H]2O[C@@H]2[C@@]516	104287551	MBSWULWMCHCPFT-HTBMAFQDSA-N	299.286	-1.515	30	40	CAEB	
CN1N=C(N)/C(=N\Nc2nc[nH]c2[N+](=O)[O-])C1=O	8694804	ONXIYSOOPZNPPZ-QDEBKDIKSA-N	252.194	-1.170	30	40	CAEB	
N#CCNC(=O)CN1CCN(C(=O)[C@H]2CCCO2)CC1	65541150	BYVXTGHMDTYRFK-LLVKDONJSA-N	280.328	-1.051	30	40	CAEB	
Cc1nonc1NN=C1C(=O)NC(=S)NC1=O	6025145	INHHNXWITKGFHQ-UHFFFAOYSA-N	254.231	-1.323	30	40	CAEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC(N)=O)c1=O	31456591	LYAZDHLLOSVRIJ-UHFFFAOYSA-N	277.240	-1.589	30	40	CAEB	
Nc1ncnc2c1[nH]c(=O)n2[C@H]1O[C@@H](CO)[C@@H]2O[C@@H]21	1566227	BGVOEVFRVVUOBL-GIMIYPNGSA-N	265.229	-1.641	30	40	CAEB	
Nc1cnn([C@@H]2O[C@H](CO)[C@@H]3O[S@@](=O)O[C@@H]32)c(=O)n1	22203998	SXPSOGQUMZZTQF-SJMRHKGXSA-N	290.257	-2.527	30	40	CAEB	
OCC(CO)(CO)/N=C\C/C=N\C(CO)(CO)CO	113351965	CGNGZPMUVSJXGA-CWXBZEISSA-N	278.305	-3.051	30	40	CAEB	
CS(=O)(=O)O[C@@H](CN)[C@H](CN)OS(C)(=O)=O	1736138	NSAPRFCLKAJJDE-WDSKDSINSA-N	276.336	-2.407	30	40	CAEB	
CN(C)CCNC(=O)C(=O)Nc1[nH]ncc1C#N	12321388	CPTSAWPEMVVQNQ-UHFFFAOYSA-N	250.262	-1.102	30	40	CAEB	
NC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	33979726	NDCUAPJVLWFHHB-RFZPGFLSSA-N	265.247	-1.525	30	40	CAEB	in-vitro
Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@@H](CO)[C@@H]2O[C@H]21	104199552	BGVOEVFRVVUOBL-BZKDHIKHSA-N	265.229	-1.641	30	40	CAEB	
[O-][n+]1onc2c1/C(=N\O)c1no[n+]([O-])c1/C2=N/O	100680992	ROTQGCWMITVGQF-JOTJMYPPSA-N	254.118	-2.304	30	40	CAEB	
O=C1NC(=O)C(O)(C2=C(O)CCCC2=O)C(=O)N1	5464706	HKFUKCYHWOTOEU-UHFFFAOYSA-N	254.198	-1.351	30	40	CAEB	
CS(=O)(=O)CC(=N\O)/C(CS(C)(=O)=O)=N/O	104239210	XTDBKCRDRQAVMP-KQQUZDAGSA-N	272.304	-1.264	30	40	CAEB	
CC(=N/NC(=N)N[N+](=O)[O-])/C(C)=N/NC(=N)N[N+](=O)[O-]	104167615	YDIVHEKFULVPOS-INWPEIIHSA-N	288.228	-1.650	30	40	CAEB	
N#Cc1no[n+]([O-])c1C(=N)OCC(F)([N+](=O)[O-])[N+](=O)[O-]	19330152	JPGIAEVJMQREGG-UHFFFAOYSA-N	290.123	-1.302	30	40	CAEB	
C#CCNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	12821629	DRURXPBIFLIKCX-UHFFFAOYSA-N	272.264	-1.005	30	40	CAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@@H](O)[C@@H](O)CO	104105143	CVICRNVFBBHGTL-BHLIZMDFSA-N	294.362	-3.291	30	40	CAEB	
CC(=O)N[C@H](C=O)[C@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](O)CO	254393965	SOARVSUSWULNDI-HOQQJHGQSA-N	293.272	-2.738	30	40	CAEB	
Cn1c(=O)c2[nH]c(/C=N/NC(N)=S)nc2n(C)c1=O	2077959	FFDPPQICUQXFBN-QDEBKDIKSA-N	281.301	-1.873	30	40	CAEB	
Cn1c(=O)ccn(C/C(O)=N/c2ncn[nH]2)c1=O	30638604	IBUYIFPLMRPUSF-UHFFFAOYSA-N	250.218	-1.047	30	40	CAEB	
O=C(CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	100256843	BFZPHDNANLUXSI-UHFFFAOYSA-N	298.207	-1.409	30	40	CAEB	
CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N	3781312	ZRFXOICDDKDRNA-IVZWLZJFSA-N	265.269	-1.162	30	40	CAEB	
NC(=S)N/N=C(\C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)CO	5620498	ZVARBXNYTPQERT-VABWFCOUSA-N	267.263	-3.665	30	40	CAEB	
CC(C)(C)OC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	4820457	UVFWQBQMEQKTIY-LURQLKTLSA-N	279.289	-1.846	30	40	CAEB	
CC(=O)N[C@H](C=O)[C@H](O[C@@H](C)C(=O)O)[C@@H](O)[C@@H](O)CO	227065592	SOARVSUSWULNDI-QKSIQQTISA-N	293.272	-2.738	30	40	CAEB	
N=C(N)N/N=C\C(=N/NC(=N)N)[C@@H](O)[C@@H](O)[C@@H](O)CO	104122053	OZSNIAZMEQYKFP-QOSYOBONSA-N	290.284	-4.631	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)/C=N\Nc1ccccc1	17058754	MAKRUZFBMOBWLJ-XCXZPPDOSA-N	270.285	-1.480	30	40	CAEB	
CN(C)C(=O)CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	44893326	PTQXODNWKADHNX-UHFFFAOYSA-N	279.300	-1.520	30	40	CAEB	
CCOC(=O)C1(F)S(=O)(=O)OCCOS1(=O)=O	1641884	DPRQRRMVIXDSED-UHFFFAOYSA-N	292.262	-1.121	30	40	CAEB	
C=CCc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	1639677	XUAFMQXKGPTTJN-GUBZILKMSA-N	268.269	-1.094	30	40	CAEB	
Cn1c(N)c(C(=O)Cn2cnc(C#N)n2)c(=O)n(C)c1=O	14143137	ZQRBNHAEPLSIGA-UHFFFAOYSA-N	289.255	-1.988	30	40	CAEB	
N#Cc1cn(CC(=O)NCC(=O)O)c(=O)nc1O	504718974	KADFBYQMVRAFOI-UHFFFAOYSA-N	252.186	-1.979	30	40	CAEB	
CS(=O)(=O)OCC[C@H](O)COS(C)(=O)=O	2036186	RGMSIGKBRQRMBD-LURJTMIESA-N	262.305	-1.310	30	40	CAEB	
C=CCn1c(NN)nc2c1c(=O)n(C)c(=O)n2C	3622773	OATDFXSNOPGDBZ-UHFFFAOYSA-N	250.262	-1.095	30	40	CAEB	
COC(=O)/C(=N/Nc1ccccc1)[C@H](O)[C@H](O)[C@@H](O)CO	16189554	MPNYBZZFPCDKNX-NXWPNUDSSA-N	298.295	-1.298	30	40	CAEB	
NC(=S)N/N=C/Cn1cc([N+](=O)[O-])c(O)nc1=O	17013829	ZJIXYSXDSURNRQ-XLUWADSXSA-N	272.246	-1.324	30	40	CAEB	
N/C(=N/N/C(=N\O)c1nonc1N)c1nonc1N	9144826	IPASHKJOAXXANT-UHFFFAOYSA-N	268.197	-2.337	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@H](O)C/N=C/c1ccccc1O	104254629	LWAWPVVJYQWZEU-GFHGWCFESA-N	255.270	-1.114	30	40	CAEB	
C[C@H](C#N)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	67913713	LHNFRFAOVVPESM-WSNQXSRCSA-N	261.274	-1.649	30	40	CAEB	biogenic,in-vitro
N#CCCNC(=O)Cn1nc(-n2cncn2)ccc1=O	40119268	CDDQWUQYWLSAKH-UHFFFAOYSA-N	273.256	-1.146	30	40	CAEB	
NC(=S)N/N=C/C(=N\NC(N)=S)[C@@H](O)CO	16931055	COVBIZNXPXGVCE-NYCDQBIHSA-N	264.336	-2.652	30	40	CAEB	
N#Cc1ncn(CC(=O)N[C@H]2CCCCNC2=O)n1	40543243	UHAMCOCXPUVNPA-QMMMGPOBSA-N	262.273	-1.065	30	40	CAEB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)/N=C1\NCCS1	4568948	RCEZOLSGCDTDAB-UHFFFAOYSA-N	290.326	-1.247	30	40	CAEB	
NC(=S)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4963228	OMQATPITDSAIFV-VQRIQRBLSA-N	253.280	-3.759	30	40	CAEB	
O=c1n(C[C@H]2CO2)c(=O)n(C[C@@H]2CO2)n1C[C@H]1CO1	72266899	ZTXDHEQQZVFGPK-XHNCKOQMSA-N	269.257	-1.992	30	40	CAEB	in-man
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC)c1=O	7394502	MJINBRDTVJVOPZ-UHFFFAOYSA-N	280.284	-1.710	30	40	CAEB	
N[C@@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O	3870041	RITKHVBHSGLULN-CRCLSJGQSA-N	250.276	-1.322	30	40	CAEB	endogenous,in-vivo
CNC(=O)c1nc[nH]c1N/N=C1/C(=O)NC(=O)N=C1O	8694877	MLTFDZKQXZUGLL-UHFFFAOYSA-N	279.216	-1.257	30	40	CAEB	
CC(=O)N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	12893499	JAKSKCKLNOOGPA-UHFFFAOYSA-N	291.311	-1.376	30	40	CAEB	
Cn1c(=O)c2c(ncn2CC(=O)NCC#N)n(C)c1=O	13370466	WMSAPTNJEZRMMB-UHFFFAOYSA-N	276.256	-1.927	30	40	CAEB	biogenic
C=CCOC[C@@H](O)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C	4317926	CNBCFKLIQBXOMX-ZETCQYMHSA-N	295.299	-1.431	30	40	CAEB	
NC(=S)NN=C1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O	4353254	WWBGVZDQWXDZLA-HOWGCPQDSA-N	251.264	-4.006	30	40	CAEB	
CS(=O)(=O)CC(=N\O)/C(CS(C)(=O)=O)=N\O	17142105	XTDBKCRDRQAVMP-CGXWXWIYSA-N	272.304	-1.264	30	40	CAEB	
COCCNC(=O)[C@H]1C(=O)N(CCOC)C(=O)/C1=N\N	6385379	HUHKGWBVZZHMDU-WFWFTHNNSA-N	286.288	-2.305	30	40	CAEB	
NOc1nc(O)[nH]c(=O)c1/N=C1/C(=O)NC(=O)N=C1O	38322162	HZRQHQKDQSVFMQ-UHFFFAOYSA-N	282.172	-1.993	30	40	CAEB	
COC(=O)C/C(=N/Nc1nc(=O)c(C)n[nH]1)C(=O)OC	35681985	JOGCCRZOXWQESO-MLPAPPSSSA-N	283.244	-1.023	30	40	CAEB	
Nc1ncnc2c1[nH]c(=O)n2[C@H]1O[C@@H](CO)[C@@H]2O[C@H]21	104199549	BGVOEVFRVVUOBL-HJGQOHIQSA-N	265.229	-1.641	30	40	CAEB	
CS(=O)(=O)O[C@@H](CO)[C@H](CO)OS(C)(=O)=O	104063117	LDAMJENHFVFPJU-WDSKDSINSA-N	278.304	-2.339	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)/C=N\Nc1ccccc1	104186070	MAKRUZFBMOBWLJ-UCIMYHPNSA-N	270.285	-1.480	30	40	CAEB	
CC(C)C(=[S+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C-]1O)C(=O)O	1560403781	ZKORNJOQCNOELE-OPVBNTEQSA-N	294.325	-1.673	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)/C=N/Nc1ccccc1	4691990	MAKRUZFBMOBWLJ-BRKQPIAVSA-N	270.285	-1.480	30	40	CAEB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)/C=N/Nc1ccccc1	253569162	MAKRUZFBMOBWLJ-NDAFXUORSA-N	270.285	-1.480	30	40	CAEB	
NC(=S)N/N=C(\C(=O)O)[C@H](O)[C@@H](O)[C@H](O)CO	257346742	ZVARBXNYTPQERT-ONUUNXFKSA-N	267.263	-3.665	30	40	CAEB	
COC(=O)[C@]1(C[S@](C)=O)NC(=S)NC(=O)[C@H]1C#N	6385067	INGNGGSODUOUHF-BEULJNBISA-N	289.338	-1.579	30	40	CAEB	
N=C(NCCN1CCN/C1=N/[N+](=O)[O-])N[N+](=O)[O-]	4619366	ILOOMOQJFPTBOQ-UHFFFAOYSA-N	260.214	-2.255	30	40	CAEB	
CC(=O)N[C@H](C=O)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](O)CO	88466027	SOARVSUSWULNDI-SVFDORGDSA-N	293.272	-2.738	30	40	CAEB	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	104861723	VFRROHXSMXFLSN-VANKVMQKSA-N	260.135	-3.262	30	40	CAEB	
CCCCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	85482989	WBBXHBDVNMDEBY-SCVMZPAESA-N	263.290	-2.065	30	40	CAEB	
O=C1C(N2CC2)=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1	49877717	GNSPPAGSLFPHSZ-UHFFFAOYSA-N	272.308	-1.176	30	40	CAEB	
N#C[C@@H](NCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4536607	BSKZKDYEPSUDKJ-RGDJUOJXSA-N	296.323	-1.896	30	40	CAEB	
CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c(=O)nc1N	43771801	RDNYOZGTGXUIIY-DNRKLUKYSA-N	295.295	-1.538	30	40	CAEB	
CS(=O)(=O)O[C@H](CN)[C@@H](CN)OS(C)(=O)=O	1736137	NSAPRFCLKAJJDE-PHDIDXHHSA-N	276.336	-2.407	30	40	CAEB	
CC(=O)Nc1c(C#N)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5500741	QKFSYTOQCPTGHH-QCBRBAQYSA-N	282.256	-1.675	30	40	CAEB	
CS(=O)(=O)OC[C@H](O)[C@H](O)COS(C)(=O)=O	38139856	YCPOZVAOBBQLRI-OLQVQODUSA-N	278.304	-2.339	30	40	CAEB	world
CC(C)NC(=O)CNC(=O)C(=O)Nc1[nH]ncc1C#N	12323859	FYMWUJOWFJLXMX-UHFFFAOYSA-N	278.272	-1.139	30	40	CAEB	
COC(=O)[C@@]1(C[S@](C)=O)NC(=S)NC(=O)[C@@H]1C#N	6384949	INGNGGSODUOUHF-RGCZZABSSA-N	289.338	-1.579	30	40	CAEB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@H]1O	4809089	WQTLJGATGSAFQV-WDHZHIADSA-N	283.313	-1.043	30	40	CAEB	
CS(=O)(=O)CC(=N/N)/C(CS(C)(=O)=O)=N\N	17142141	CQIBHTODMDFGGO-OZDSWYPASA-N	270.336	-2.295	30	40	CAEB	
N=C(N)N/N=C\C(=N\NC(=N)N)[C@@H](O)[C@@H](O)[C@@H](O)CO	104122049	OZSNIAZMEQYKFP-PDPXIODXSA-N	290.284	-4.631	30	40	CAEB	
N#C[C@H](NCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	31623636	BSKZKDYEPSUDKJ-VJTDZRGJSA-N	296.323	-1.896	30	40	CAEB	
C=CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	15224688	XPCHLYICIOSIFQ-UHFFFAOYSA-N	277.284	-1.264	30	40	CAEB	
C/[N+](CC(=O)O)=C(/N)N=C1O[C-](CO)[C@@H](O)[C@H]1O	1560406255	SBCWRQBBUQWRET-RNFRBKRXSA-O	261.234	-3.297	30	40	CAEB	
O=C[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO	90132374	GBXZONVFWYCRPT-JGWLITMVSA-N	260.135	-3.262	30	40	CAEB	
COc1ccc(/C=N/[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4532659	NMMULIPYJSFGRK-LDSAVXMHSA-N	297.307	-1.086	30	40	CAEB	
O=C[C@H](O[C@@H](C=O)CO)n1cnc2c(=O)[nH]cnc21	5003148	RGWOFTGZWJGPHG-BQBZGAKWSA-N	266.213	-1.607	30	40	CAEB	
OC[C@@H]1O[C@H](O)[C@H](/N=C/c2ccccc2O)[C@H](O)[C@@H]1O	104329822	VFWYEPIGHPIUNH-ILIIGIBHSA-N	283.280	-1.389	30	40	CAEB	
NC(=S)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4963229	OMQATPITDSAIFV-LXHWSZCTSA-N	253.280	-3.759	30	40	CAEB	
O=C1N(O)c2ncccc2O[C@]12OC[C@@H](O)[C@@H](O)[C@@H]2O	16431590	ILXUGCJCDWUGLC-GIDNPQMSSA-N	284.224	-1.995	30	40	CAEB	
CNC(=S)N/N=C(/C=N/NC(=S)NC)CO	104334052	AUZJDOWZFUOTFD-JYYVWFIKSA-N	262.364	-1.492	30	40	CAEB	
CC(=O)/N=C1\N[C@@]2(O)C(=O)c3ccccc3[C@@]2(O)N1	6780998	KIYFCTCAZYXYID-NWDGAFQWSA-N	261.237	-1.188	30	40	CAEB	biogenic
NC(=S)N/N=C\C(=N\NC(N)=S)[C@@H](O)[C@@H](O)CO	104105137	CVICRNVFBBHGTL-ZVCLIEDKSA-N	294.362	-3.291	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C/N=C\c1ccccc1O	104148803	RQZWNISULUGOAW-KQMNNIHCSA-N	285.296	-1.753	30	40	CAEB	
CNC(=S)N/N=C\C(CO)=N\NC(=S)NC	104334048	AUZJDOWZFUOTFD-FIDXTVRYSA-N	262.364	-1.492	30	40	CAEB	
CSC(=S)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	6425106	XLRJSTNRZJXURG-IWFAWUOGSA-N	284.359	-2.354	30	40	CAEB	
C#CCOCNC(=S)NCCS(=O)(=O)O	3161020	QYAFZUYUZOVMTE-UHFFFAOYSA-N	252.317	-1.054	30	40	CAEB	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	4545929	VFRROHXSMXFLSN-JGWLITMVSA-N	260.135	-3.262	30	40	CAEB	in-vitro
OC[C@@H](O)[C@@H](O)[C@@H](O)C/N=C/c1ccccc1O	16951562	LWAWPVVJYQWZEU-HSDBXCOKSA-N	255.270	-1.114	30	40	CAEB	
Nc1nc2c(ncn2[C@@H](C=O)O[C@@H](C=O)CO)c(=O)[nH]1	3092794	YSMPETHKGOIUHM-NTSWFWBYSA-N	281.228	-2.024	30	40	CAEB	
Cn1c(N2CCOCC2)c(C#N)c(=O)n(C)c1=O	12869994	KNKOXTZTXJCKLB-UHFFFAOYSA-N	250.258	-1.208	30	40	CAEB	
O=C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)CO	59940427	AIJZHZABXNACMO-SLPGGIOYSA-N	275.179	-2.693	30	40	CAEB	
COc1ccc(/C=N/[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4532660	NMMULIPYJSFGRK-PNSPCOPESA-N	297.307	-1.086	30	40	CAEB	
NC(=S)N/N=C(\C=N\NC(N)=S)C[C@H](O)CO	104215677	LKETYIMFLVARIV-AYSRIPDKSA-N	278.363	-2.262	30	40	CAEB	
C=CCn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21	1648248	QQTROBLXOBKTNK-UHFFFAOYSA-N	250.258	-1.077	30	40	CAEB	
O=C(O)CNC(=O)CNC(=O)CNC(=O)CS	4194756	RXACEEPNTRHYBQ-UHFFFAOYSA-N	263.275	-2.651	30	40	CAEB	in-man
Cc1cn([C@H](C=O)O[C@@H](C=O)CO)c(=O)[nH]c1=O	1559434	ZTDAJZOXOGLQPV-YUMQZZPRSA-N	256.214	-1.881	30	40	CAEB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@@H]1O	4809091	WQTLJGATGSAFQV-CMEPRQAFSA-N	283.313	-1.043	30	40	CAEB	
CS(=O)(=O)CC(=N\N)/C(CS(C)(=O)=O)=N\N	104239430	CQIBHTODMDFGGO-VTBWALSUSA-N	270.336	-2.295	30	40	CAEB	
N#Cc1nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4963166	XIOWKWJXDQTVCE-TXRROPDSSA-N	292.255	-2.108	30	40	CAEB	
COc1nc(/C(N)=N\O)nc(N2CCOCC2)n1	4615854	JZZFQUILDKIQAR-UHFFFAOYSA-N	254.250	-1.189	30	40	CAEB	
C#CCn1c(CCN)nc2c1c(=O)n(C)c(=O)n2C	6188074	KDMHCKIFLZAKAJ-UHFFFAOYSA-N	261.285	-1.432	30	40	CAEB	
C=CCNC(=O)CN1CCN(S(=O)(=O)N(C)C)CC1	27428150	HSVUESPBVPKNBI-UHFFFAOYSA-N	290.389	-1.287	30	40	CAEB	
CS(=O)(=O)OCC(=O)C(=O)COS(C)(=O)=O	1763155	AKFYFSQXDYHZCF-UHFFFAOYSA-N	274.272	-1.923	30	40	CAEB	
NC(=S)N/N=C\C(=N\NC(N)=S)[C@@H](O)CO	104116759	COVBIZNXPXGVCE-YEXVRHRPSA-N	264.336	-2.652	30	40	CAEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C/N=C/c1ccccc1O	17001340	RQZWNISULUGOAW-IQYIJMFCSA-N	285.296	-1.753	30	40	CAEB	
N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	1691662	XOKJUSAYZUAMGJ-CIPNSKCISA-N	291.267	-1.503	30	40	CAEB	
COCCO[C@@H](C)C(/C=N\NC(=N)N)=N/NC(=N)N	104077033	KKDKQLTUZRVSKP-QHOGVZHXSA-N	272.313	-1.654	30	40	CAEB	
CC(=O)/N=C1/N[C@]2(O)c3ccccc3C(=O)[C@@]2(O)N1	6780999	KIYFCTCAZYXYID-RYUDHWBXSA-N	261.237	-1.188	30	40	CAEB	biogenic
NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	1551650	NDCUAPJVLWFHHB-CRCLSJGQSA-N	265.247	-1.525	30	40	CAEB	in-man
N#C[C@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	4536603	GAIBNWDSTFNIAW-UMSGYPCISA-N	266.297	-1.257	30	40	CAEB	
O=C[C@H](O)[C@@H](OCC(=O)O)[C@H](O)[C@H](O)COCC(=O)O	149087336	KRHLXIXFBRDHLR-NAXOPYRSSA-N	296.228	-3.161	30	40	CAEB