smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1ncnc2c1ncn2[C@H]1C=C(CO)[C@@H](O)[C@@H]1O	5390390	XUGWUUDOWNZAGW-NBEYISGCSA-N	263.257	-1.396	0	40	CAAB	
COCCN1CNc2c(c(=O)n(C)c(=O)n2C)C1	55227771	DAWRSBSRETXTPS-UHFFFAOYSA-N	254.290	-1.085	0	40	CAAB	
CCN(CCO)C(=O)[C@@]1(C)CN(S(C)(=O)=O)CCO1	257286075	PKBUIZKCPPCMIS-LLVKDONJSA-N	294.373	-1.122	0	40	CAAB	
N=C(N)NCCC[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)O	2231606	COFDJMWKOKOPRO-HTQZYQBOSA-N	292.361	-1.520	0	40	CAAB	
NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2391099	LOJYQMFIIJVETK-WDSKDSINSA-N	274.277	-2.586	0	40	CAAB	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O	4787871	OWBWAAATLIDQLH-MQIGXGKASA-N	262.262	-2.934	0	40	CAAB	
COC(=O)CNC(=O)CSc1nc(N)cc(=O)[nH]1	8671294	JTAYZHXRQYAJSU-UHFFFAOYSA-N	272.286	-1.267	0	40	CAAB	
COc1nc(=O)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	95889601	PPWWXPAQEKDXSB-JXOAFFINSA-N	276.220	-1.998	0	40	CAAB	
O=C1CC[C@@H](C(=O)N[C@H](C[C@H]2C=NC=N2)C(=O)O)N1	101656154	DDQCRHMAPMBAFL-BIIVOSGPSA-N	266.257	-1.294	0	40	CAAB	
OC[C@H]1O[C@@H](N2CNc3c(Cl)ncnc32)[C@H](O)[C@H]1O	104529976	PSTAHNPUZMOMDV-GAWUUDPSSA-N	288.691	-1.242	0	40	CAAB	
COCC(=O)N1C[C@@H]2OCCS(=O)(=O)N(C)[C@@H]2C1	1534639786	CCUVRHHOWNVQPE-BDAKNGLRSA-N	278.330	-1.496	0	40	CAAB	
CC(=O)O[C@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	5711962	PRIOYEZNDKYFSU-YIZRAAEISA-N	288.231	-1.113	0	40	CAAB	
C[C@@]1(O)[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	28527728	PASOFFRBGIVJET-UGFAFLPCSA-N	281.272	-1.590	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)O)n2CC(=O)O	95946456	WCDBEDPPUMQKBC-UHFFFAOYSA-N	296.239	-1.475	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)CC2CC2)C[C@H]1O	257236172	HBBLTSPIRQKELO-RKDXNWHRSA-N	262.331	-1.093	0	40	CAAB	
CC(=O)N1C(=O)N(C(C)=O)[C@H]2[C@H]1N=C(O)N2[N+](=O)[O-]	3204386	RUBJYANMTBMPQQ-NTSWFWBYSA-N	271.189	-1.110	0	40	CAAB	
CCOc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)s1	5492788	QBABIYUFXXOHQF-VZFHVOOUSA-N	278.286	-1.685	0	40	CAAB	
CS(=O)(=O)N1CCN(CN2CCOC2=O)CC1	48275855	BCXKGMIACMQVGB-UHFFFAOYSA-N	263.319	-1.027	0	40	CAAB	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H]1C(=O)O	71789352	DSTOWWXYSXKTBV-SQXHDICFSA-N	276.241	-1.324	0	40	CAAB	
O=S1(=O)CC[C@@H](NCCN[C@@H]2CCS(=O)(=O)C2)C1	40166225	AVSBXOFXTKSIOY-NXEZZACHSA-N	296.414	-1.460	0	40	CAAB	
O=C1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CCN1	102997982	YWQWWNHVZUXCAW-UWVGGRQHSA-N	291.307	-1.104	0	40	CAAB	
COCC(=O)N[C@@H]1CN(Cc2cnccn2)C[C@H]1O	257204212	ATOFWVVFYGMKFM-GHMZBOCLSA-N	266.301	-1.216	0	40	CAAB	
O=C(NC[C@]1(O)COCCN(CCO)C1)c1cnccn1	257241735	HZKGKHJTDGYDGN-CYBMUJFWSA-N	296.327	-1.738	0	40	CAAB	
CNC(=O)C[C@]1(OC)COCCN(C(=O)CN(C)C)C1	585276994	FGNJUIKECOSCTL-CYBMUJFWSA-N	287.360	-1.072	0	40	CAAB	
O=C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1	1488007	MQEPWBMWFIVRPS-DQEQHMPFSA-N	264.230	-2.882	0	40	CAAB	endogenous,in-man
Nc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2389535	ZARKEMJKQOXOSQ-GPTQDWHKSA-N	285.252	-1.460	0	40	CAAB	
Cn1c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c21	4830737	ODRSPRQQKIUEIE-PERBPWGJSA-N	297.271	-2.676	0	40	CAAB	
CS(=O)(=O)N1CCN(C(=O)[C@@H]2CCC(=O)NC2)CC1	47793578	JUXXEBSFNOHDBM-SECBINFHSA-N	289.357	-1.384	0	40	CAAB	
NC(=O)c1cnn2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	5554432	ZICQDBREULUGSK-RFOGZPIASA-N	282.256	-2.154	0	40	CAAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1CCS(=O)(=O)C1	242614878	PKXUMEXGVIJIJG-XLPZGREQSA-N	294.354	-1.636	0	40	CAAB	
CC(=O)Oc1cnc2c(n1)c(=O)n(C)c(=O)n2C	1075510	TVRFVLANZCVTHZ-UHFFFAOYSA-N	250.214	-1.048	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1F	1486426	YHWGRVDTEORPPJ-FIJBBSBCSA-N	292.219	-3.352	0	40	CAAB	
CSc1cc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4878509	GURFOMRQWBRJDP-UKXFAHBVSA-N	290.297	-2.130	0	40	CAAB	
CCn1nnc2c(N3CCN(CC(N)=O)CC3)ncnc21	13534025	LLJFWGNPUJOEQT-UHFFFAOYSA-N	290.331	-1.152	0	40	CAAB	
CC(=O)N1CC2(CN(CCCO)C[C@H]3C[C@@H](O)CN32)C1	514288460	AKNDMRYCNNKFCX-CHWSQXEVSA-N	283.372	-1.280	0	40	CAAB	biogenic,in-vitro
COc1cc(S(N)(=O)=O)c(OC)c(S(N)(=O)=O)c1	4717669	WEPAYAPROHRLTF-UHFFFAOYSA-N	296.326	-1.001	0	40	CAAB	
O=C(Nc1n[nH]c(C(=O)O)n1)N[C@H]1CCS(=O)(=O)C1	16789849	KYNNOBQMMMDASL-BYPYZUCNSA-N	289.273	-1.189	0	40	CAAB	
O=c1[nH]c(O)ncc1S(=O)(=O)N1CCNCC1	19929684	LWSZXOWRPPAFFA-UHFFFAOYSA-N	260.275	-1.931	0	40	CAAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)CN1C(=O)CNC1=O	257328321	XFDKQMQTAVQMKW-SFYZADRCSA-N	297.315	-2.268	0	40	CAAB	
Nc1ncnc2c1[nH]c(=S)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4823533	QILZVYQRHGBEAR-PXMDKTAGSA-N	299.312	-1.317	0	40	CAAB	
O=c1cc([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]1	4934097	YZQDTZMONWBYON-PXBUCIJWSA-N	262.218	-3.828	0	40	CAAB	
CN(C)c1ncnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	4964027	FUTPTXOCFCFSME-IZCITBFLSA-N	296.287	-2.101	0	40	CAAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)CN)C(N)=O	4992605	KIBBSDIBHULULV-OOZYFLPDSA-N	258.322	-1.534	0	40	CAAB	
OC[C@@H]1O[C@H](n2ccc3c2ncn2nnnc32)[C@H](O)[C@@H]1O	5202866	PBWCBZIHVNYMFQ-RFOGZPIASA-N	292.255	-1.915	0	40	CAAB	
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCN1CCOCC1	22610344	GICVUYWOEGQCFG-UHFFFAOYSA-N	282.300	-1.946	0	40	CAAB	
CCc1c(O)c(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34460267	TWPCYGOMAMBJOR-HJQYOEGKSA-N	271.269	-1.272	0	40	CAAB	
CNC(=O)[C@H]1CN(CC(=O)N(C)C)CCN(C(C)=O)C1	257343724	ZUDOJSBCYOVXKQ-NSHDSACASA-N	284.360	-1.399	0	40	CAAB	
O=C1C=C[C@H]2NN=N[C@H]2N1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3852503	YZGLTMFCRMXBAC-SVCGEZOPSA-N	270.245	-2.511	0	40	CAAB	
NC(=O)c1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c2ncnc(N)c12	5389887	SSAXPGYDNCGRHY-CSMHCCOUSA-N	293.283	-1.247	0	40	CAAB	
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1	65748069	JLEBZPBDRKPWTD-PKIKSRDPSA-O	255.250	-2.316	0	40	CAAB	
CCC(=O)N(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1	217351437	OZQVWAWTBKZJKE-IUCAKERBSA-N	265.331	-1.235	0	40	CAAB	
OC[C@@H]1O[C@H](c2[nH]nc3c(O)ncnc23)[C@@H](O)[C@@H]1O	18067963	MTCJZZBQNCXKAP-PQZFFIDOSA-N	268.229	-1.788	0	40	CAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2	19323327	YHVMNTQNLJRCTI-DTAYRBJGSA-N	286.372	-1.565	0	40	CAAB	biogenic
OC[C@@H](O)[C@@H]1O[C@@H](OC2CCCCC2)[C@@H](O)[C@H](O)[C@@H]1O	104182625	OFBGAEXJCHDRTH-BSKUUZOQSA-N	292.328	-1.504	0	40	CAAB	
Cn1cnc2c([nH]c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=N	5082172	TTWCJHXENGCVEX-HGOUYRHRSA-N	297.271	-2.846	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Cl	5103284	LDCUBKKZHSYQTJ-SKHQTKALSA-N	278.648	-2.199	0	40	CAAB	
NC(=O)c1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c2ncnc(N)c12	5389888	SSAXPGYDNCGRHY-GJMOJQLCSA-N	293.283	-1.247	0	40	CAAB	
NC(=O)c1csc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	5430826	FVRDYQYEVDDKCR-BNHYGAARSA-N	260.271	-1.604	0	40	CAAB	
O=S1(=O)C[C@@H]2O[C@H]3CS(=O)(=O)C[C@@H]3O[C@H]2C1	12379020	GTZVEFNTTZDOIJ-XAMCCFCMSA-N	268.312	-1.636	0	40	CAAB	
Cc1nonc1CC(=O)N1C[C@H](O)C[C@@H](N)[C@H](O)C1	257239766	HQRUPCWJLJCKOW-NQMVMOMDSA-N	270.289	-1.798	0	40	CAAB	
N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	2242694	OWQDWQKWSLFFFR-WDSKDSINSA-N	276.245	-1.387	0	40	CAAB	endogenous,in-man
N=c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)c(N)n1	4366711	CPVKNROTCARBOD-UHFFFAOYSA-N	281.301	-1.441	0	40	CAAB	in-vitro
NNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4824487	XMRQUQWRGIIBTK-PXMDKTAGSA-N	297.275	-2.694	0	40	CAAB	
Nc1nc(N)nc(CCOCCc2nc(N)nc(N)n2)n1	16136357	LWDVUOCVNIKQBJ-UHFFFAOYSA-N	292.307	-1.813	0	40	CAAB	
COC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)NC(=O)NCCC(=O)O	253370994	ZFNNQABPCOZKJQ-IZJRFANQSA-N	296.276	-3.192	0	40	CAAB	biogenic,in-vitro
O=S(=O)(NCCN1CCOCC1)N1CCOCC1	27530828	XTMXZZYFBYXSBY-UHFFFAOYSA-N	279.362	-1.515	0	40	CAAB	
CCCNC(=O)CN1CCN(S(=O)(=O)N(C)C)CC1	95948721	SNRMXAFOAHWYHT-UHFFFAOYSA-N	292.405	-1.063	0	40	CAAB	
NC(=O)C(=O)NCC1(O)CSCCSC1	1888964213	VAEITZONKGUPMP-UHFFFAOYSA-N	250.345	-1.201	0	40	CAAB	
Nc1nc(N)nc(CCCCc2nc(N)nc(N)n2)n1	1674443	VVYBFJSLGGZKFD-UHFFFAOYSA-N	276.308	-1.049	0	40	CAAB	in-vitro
Nc1ncnc2c1ncn2CCN(CCO)CCO	1685883	CVCHEFPMZFLVEI-UHFFFAOYSA-N	266.305	-1.305	0	40	CAAB	
CCOC(=O)CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411580	XWQDRLPCHVWRHS-ZLNHGNLKSA-N	281.261	-3.898	0	40	CAAB	
NC[C@H](O)[C@@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1	12504766	RFLWNLAGEPXFTL-SDDRHHMPSA-N	264.285	-1.019	0	40	CAAB	in-vitro
CS(=O)(=O)CC[C@H](C(=O)O)N1C(=O)C=CC1=O	19413581	YYNDITMIOYYROY-ZCFIWIBFSA-N	261.255	-1.201	0	40	CAAB	
Nc1ncnc2c1nc(F)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	22009429	MKDZZAHOSKFCEJ-UUOKFMHZSA-N	285.235	-1.841	0	40	CAAB	
Cn1c(=O)c2cc(C(=O)NCCO)cnc2n(C)c1=O	97063089	ASGVNNRNYOVJGX-UHFFFAOYSA-N	278.268	-1.646	0	40	CAAB	
Cc1ccc(=O)n(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)n1	257273020	NEXLYZJQHXZJPM-CYBMUJFWSA-N	294.311	-1.345	0	40	CAAB	
CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	4159864	GFDUSNQQMOENLR-NEPJDUFXSA-N	284.268	-1.054	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@@H]3O)C[C@H]1O	8643194	FPVKHBSQESCIEP-XGEHTFHBSA-N	268.273	-1.180	0	40	CAAB	biogenic
Cn1c(=O)c2c(ncn2CC(=O)NCCCO)n(C)c1=O	12562866	PVDIIYQSTKLWLE-UHFFFAOYSA-N	295.299	-2.068	0	40	CAAB	
Nc1nc(F)nc2c1N=C[C@H]2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	43721103	XLHJVXUJXTWALD-YRGOSSLOSA-N	284.247	-1.521	0	40	CAAB	
CC(NCCCN1CCOCC1)=C1C(=O)NC(=O)NC1=O	85994241	BEUOHHAWGYHVAZ-UHFFFAOYSA-N	296.327	-1.062	0	40	CAAB	
O=C(O)[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O	4096292	AIQDYKMWENWVQJ-DTEWXJGMSA-N	274.118	-3.012	0	40	CAAB	in-vitro
O=C(NCCN1CCOCC1)C(=O)NC[C@H]1CCCO1	19831161	FCRSOTJGHJFOKO-LLVKDONJSA-N	285.344	-1.270	0	40	CAAB	
O=S1(=O)CC[C@@H](S(=O)(=O)N2CCNCC2)C1	21953458	OCYAOFVOHFQNOR-MRVPVSSYSA-N	268.360	-1.592	0	40	CAAB	in-vitro
CCOCCCNC(=O)C(=O)NCCN1CCOCC1	38717975	OIRVNEFIKSAJBO-UHFFFAOYSA-N	287.360	-1.022	0	40	CAAB	
Cn1c(=O)ccn(CC(=O)NC[C@@H]2CCCO2)c1=O	40513861	MMIGWQHIPSOABY-VIFPVBQESA-N	267.285	-1.158	0	40	CAAB	
CC(C)(COC[C@H](O)CN)COC[C@H](O)CN	72266092	IXCIYEMRZAJEAZ-NXEZZACHSA-N	250.339	-1.315	0	40	CAAB	
C[C](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	1560405358	MLKLFBPRQHRGRB-UHFFFAOYSA-N	267.265	-2.545	0	40	CAAB	
NC(=O)NC(=O)COC(=O)CN1CSCC1=O	22504534	ZAHPSGICQGMGHC-UHFFFAOYSA-N	261.259	-1.743	0	40	CAAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)CN1CSCC1=O	22504592	NFAMHTUAXZGZGR-LURJTMIESA-N	289.313	-1.093	0	40	CAAB	
Cn1c(=O)c2c(nc(N)n2CC(=O)O)n(C)c1=O	87646	RBFJYNFXYBVOLV-UHFFFAOYSA-N	253.218	-1.900	0	40	CAAB	
CSCC[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	4772825	RVYROZPGBCVYJK-FXQIFTODSA-N	283.371	-1.060	0	40	CAAB	
O=C(O)[C@@H]1COCCN1C(=O)CCn1ccnn1	88373487	RSSYAFJVIQNDML-QMMMGPOBSA-N	254.246	-1.020	0	40	CAAB	
O=S1(=O)C[C@H]2O[C@@H]3CS(=O)(=O)C[C@@H]3O[C@H]2C1	4012998	GTZVEFNTTZDOIJ-KVFPUHGPSA-N	268.312	-1.636	0	40	CAAB	
OC[C@@H]1O[C@H](c2[nH]nc3c(O)ncnc23)[C@H](O)[C@@H]1O	4771880	MTCJZZBQNCXKAP-DGRLJHMASA-N	268.229	-1.788	0	40	CAAB	
COCC(=O)NC[C@]1(O)CCN(c2cnccn2)C[C@H]1O	257305249	SPBVAXGUNCPLLL-ZWNOBZJWSA-N	296.327	-1.459	0	40	CAAB	
OCC(CO)N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O	3875281	FZNCGRZWXLXZSZ-BQHMLIOBSA-N	267.278	-4.492	0	40	CAAB	
Nc1nnnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4880091	JNGWKCBNKZBPLB-HAVMAKPUSA-N	268.233	-2.585	0	40	CAAB	
O=C1NC=N[C@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	33888078	REAFDQSBEQBZSJ-APDUKXCWSA-N	270.245	-3.378	0	40	CAAB	
COC(=O)[C@@H](OCC(=O)OCC(=O)O)C(=O)O	247808700	BFWKFLJTQXBESJ-LURJTMIESA-N	250.159	-1.743	0	40	CAAB	
CN[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	1630862	LDZKBUFNIZADPS-HRDYMLBCSA-N	255.274	-1.287	0	40	CAAB	
CC(C)C[C@H](N)C(=O)O[C@@H](N)C(=O)NCCN(C)C	1704452	XCGJJOPOEMVPSK-VHSXEESVSA-N	274.365	-1.134	0	40	CAAB	
NC[C@H]1O[C@@H]2C[C@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O	604381971	XDAZYDHALCYBDP-WXRNXJFHSA-N	256.302	-1.100	0	40	CAAB	biogenic,in-vitro
CNC(=S)N1CCN(CC(=O)N2CCOCC2)CC1	13727510	ZKHGVESOQRJWRA-UHFFFAOYSA-N	286.401	-1.033	0	40	CAAB	
CCC(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O	217351090	JOOSWTGGKWFSFT-HTQZYQBOSA-N	251.304	-1.625	0	40	CAAB	
Cn1c(=O)[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	4880247	IVZZSSUMQQZPMW-SLPGGIOYSA-N	275.217	-4.153	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	5200353	VGONTNSXDCQUGY-LYFYHCNISA-N	252.230	-1.240	0	40	CAAB	biogenic,in-vitro
O=c1[nH]c(=S)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	6591390	ZLOIGESWDJYCTF-VXUIKNBNSA-N	260.271	-1.483	0	40	CAAB	in-vitro
Cn1c(NC(=O)Cn2cnnn2)cc(=O)n(C)c1=O	27977768	SNVSINQUVSDFGG-UHFFFAOYSA-N	265.233	-2.291	0	40	CAAB	
NC(=O)C[C@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)C(=O)O	36870709	XPCBJRSETPYGNX-BQBZGAKWSA-N	292.313	-1.744	0	40	CAAB	
CCc1nccn1CC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	643584935	AEYPHJXOYQKEQA-LNLATYFQSA-N	269.301	-1.318	0	40	CAAB	
O=C1C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1	1488006	MQEPWBMWFIVRPS-CRKKMDMOSA-N	264.230	-2.882	0	40	CAAB	endogenous,in-man
Nc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nsc12	5594785	YGFGQYZYMXRMTP-UBUIYCMKSA-N	284.297	-1.178	0	40	CAAB	in-vitro
CN(C)[C@H]1CS(=O)(=O)[C@H]1C1CS(=O)(=O)C1	31716426	DXMIRQBFUJJVRM-YUMQZZPRSA-N	253.345	-1.242	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	34072832	KIDOTSCXAILVGR-APOSLCTFSA-N	281.272	-2.023	0	40	CAAB	
Cn1ncc2c(N3CCN(S(N)(=O)=O)CC3)ncnc21	42632898	PDWNCXXTXYEWLK-UHFFFAOYSA-N	297.344	-1.311	0	40	CAAB	
[O-][N+]1=C2CCc3c(no[n+]3[O-])[C@@]2(O)C[C@@H]1N1CCOCC1	100342161	QBRGVJVCSUYUOO-ZYHUDNBSSA-N	296.283	-1.545	0	40	CAAB	
Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	44608135	JVOJULURLCZUDE-JVZYCSMKSA-N	267.245	-1.980	0	40	CAAB	in-vitro
Nc1nc(=O)n([C@@H]2C[S@](=O)[C@H](CO)O2)cc1F	96024013	DMOMZPWPIDCLMB-WYDPKHCQSA-N	263.250	-1.440	0	40	CAAB	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2391054	RUFHOVYUYSNDNY-ACZMJKKPSA-N	289.288	-1.728	0	40	CAAB	
CCCCNC(=S)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5706919	DGDXQFRDCRNXJN-MBXMOIHESA-N	294.373	-1.950	0	40	CAAB	
CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c(=O)n1	33902378	BNXGRQLXOMSOMV-PEBGCTIMSA-N	271.273	-1.449	0	40	CAAB	in-vitro
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3830178	OIRDTQYFTABQOQ-WDHZHIADSA-N	267.245	-1.980	0	40	CAAB	
OC[C@@H]1O[C@@H](n2ccc3c(NO)ncnc32)[C@H](O)[C@@H]1O	5049020	AESDJLQYSFFKSC-PRKAOEEVSA-N	282.256	-1.156	0	40	CAAB	
Nc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	27332328	ZDTFMPXQUSBYRL-GIMIYPNGSA-N	282.260	-2.398	0	40	CAAB	
O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	257472445	LGQKSQQRKHFMLI-XASDHEGISA-N	282.245	-4.119	0	40	CAAB	
CO[C@]12NC(=O)N(C)[C@]1(OC)C(=O)N(C)C(=O)N2C	339597	NDOKUOMWPDJOAX-UWVGGRQHSA-N	272.261	-1.192	0	40	CAAB	
N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	4097102	XHMJOUIAFHJHBW-QZABAPFNSA-N	259.151	-3.138	0	40	CAAB	in-vitro
Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n2nnnc12	5885619	UWFUAEJIZCCNJO-GJMOJQLCSA-N	267.245	-1.765	0	40	CAAB	
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	12496173	NGFMICBWJRZIBI-SYLRKERUSA-N	286.280	-1.642	0	40	CAAB	in-vitro
O=C1CCN([C@H]2O[C@@H](CO)[C@@H](O)C2(F)F)C(=O)N1	98177448	VQSLORATCUBFCL-JHYUDYDFSA-N	266.200	-1.358	0	40	CAAB	
NNc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	584578738	RSSRMDMJEZIUJX-PSQAKQOGSA-N	258.234	-2.860	0	40	CAAB	
Cc1cc(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	1903870266	YTXIGTCAQNODGD-FHUSYTEZSA-N	286.280	-1.121	0	40	CAAB	
Nc1ncnc2c1ncn2[C@]1(CO)O[C@@H](CO)[C@@H](O)[C@H]1O	4522829	BNZYRKVSCLSXSJ-TXRROPDSSA-N	297.271	-2.834	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](OC(C)C)O[C@@H](CO)[C@@H](O)[C@H]1O	5381366	CSHJQINNMOQHDM-GEVSDDDWSA-N	263.290	-1.645	0	40	CAAB	
O=P(O)(O)N1CCCNCCNCCCNCC1	68606647	XUQAVWRYZLTVRE-UHFFFAOYSA-N	280.309	-1.056	0	40	CAAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CN2CCOCC2)C1	257323862	WMDPQIWMJVCINJ-GFCCVEGCSA-N	298.387	-1.545	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](CO)[C@H]1O	4823093	KQLDDLUWUFBQHP-VISXPRAWSA-N	251.246	-1.093	0	40	CAAB	biogenic,in-vitro
CNC(=S)N(C)N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	254415923	VQNZIAROMKEJLZ-BDVNFPICSA-N	251.308	-2.634	0	40	CAAB	
Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)ON=2	19289306	GXETZCPEKGYDMN-UHFFFAOYSA-N	264.285	-1.071	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1F	22010055	FHIDNBAQOFJWCA-FZGKIIIMSA-N	262.193	-2.713	0	40	CAAB	in-vitro
COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(C)=O	4533927	FKSWBCPVKXRWMC-PRJMDXOYSA-N	287.316	-1.307	0	40	CAAB	
O=C1C=C[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O1	5566505	TYWXNGXVSZRXNA-ZOYHKNMWSA-N	276.241	-2.716	0	40	CAAB	
OC[C@@H]1O[C@H](Nc2ccccc2O)[C@H](O)[C@H](O)[C@@H]1O	4830702	JPEVWBDWHQCJOR-KQSJRHEJSA-N	271.269	-1.396	0	40	CAAB	
Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12	5486613	KEHFJRVBOUROMM-OIBQRHFYSA-N	266.257	-1.306	0	40	CAAB	
O=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34016307	REAFDQSBEQBZSJ-VSKWAHJVSA-N	270.245	-3.378	0	40	CAAB	
Nc1ncnc2c1ncn2[C@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H]1O	4522831	BNZYRKVSCLSXSJ-IZCITBFLSA-N	297.271	-2.834	0	40	CAAB	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4758478	IXOXBSCIXZEQEQ-HGOUYRHRSA-N	297.271	-1.971	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1	5734768	VHHMUCUXNAQPMW-XQHKEYJVSA-N	295.295	-1.624	0	40	CAAB	
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1	65748073	JLEBZPBDRKPWTD-UYAYMFIHSA-O	255.250	-2.316	0	40	CAAB	
Cc1ccc(C(=O)NCCNS(C)(=O)=O)c(=O)[nH]1	75119267	KZESJCPRZKFUQS-UHFFFAOYSA-N	273.314	-1.038	0	40	CAAB	
N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21	106381023	PPLSURAOXNSSRH-GQTRHBFLSA-N	267.245	-2.303	0	40	CAAB	in-vitro
O=C1c2ccccc2[C@]2(O)Nc3[nH]c(=O)[nH]c(=O)c3[C@@]12O	351019	SHOWDRCJBCGVQW-CHWSQXEVSA-N	287.231	-1.282	0	40	CAAB	
C[C@@H](O)C(=O)OCCOCCOC(=O)[C@@H](C)O	1673350	SEUHMNHICRNNQS-HTQZYQBOSA-N	250.247	-1.149	0	40	CAAB	
NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1	4899768	BVQMQRWLLWQCLL-IUCAKERBSA-N	251.290	-1.244	0	40	CAAB	in-vitro
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(CO)(CO)CO	5201845	MIGINJSMMPIOMF-JQCXWYLXSA-N	285.293	-5.272	0	40	CAAB	
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	43764062	BJRNKVDFDLYUGJ-CSYMLDBXSA-N	272.253	-1.429	0	40	CAAB	biogenic
CN1CC[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	78757136	QRNPCENRTYACAA-ZETCQYMHSA-N	277.284	-1.163	0	40	CAAB	
O=C(O)CCC(=O)N[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257210279	BTYGAWWBKIHKNN-JRKPZEMJSA-N	299.327	-1.709	0	40	CAAB	
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	3869662	HXXFSFRBOHSIMQ-URLGYRAOSA-N	260.135	-3.104	0	40	CAAB	in-vitro
COCCn1c(=O)[nH]c(=O)c2c(C(=O)OC)cc(=O)[nH]c21	20635916	AFEMDZHCFVZODJ-UHFFFAOYSA-N	295.251	-1.189	0	40	CAAB	
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	26735509	HDZZVAMISRMYHH-OFHVYEONSA-N	266.257	-1.375	0	40	CAAB	biogenic
CCS(=O)(=O)N1CCN(C(=O)[C@H]2CCC(=O)N2)CC1	75031255	KURXPECVTMAMRQ-SECBINFHSA-N	289.357	-1.241	0	40	CAAB	
COC(=O)[C@@H]1N[C@@](C)(C(=O)OC)[C@@H]2C(=O)NC(=O)[C@H]12	104239344	BGJVXQABQJFUEO-JHBIGNOOSA-N	270.241	-2.048	0	40	CAAB	
OC[C@@H]1O[C@H](n2nnc3ccccc32)[C@H](O)[C@H](O)[C@H]1O	239296762	DGJIWQRFVGEAEV-HGCLJGPKSA-N	281.268	-1.596	0	40	CAAB	
O=c1cc2n(c(=O)[nH]1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)[C@@H]2CCO	1623742	PWMCYEQTMFUEHJ-WVHNWXHQSA-N	270.241	-2.365	0	40	CAAB	
N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=O	5886531	FFQIVMIMSJNARO-SDBNBOCMSA-N	291.235	-3.386	0	40	CAAB	
Nc1c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2nc[n+]1[O-]	22172324	VYSCKHGOLQAMAT-GAWUUDPSSA-N	283.244	-2.742	0	40	CAAB	biogenic,in-vitro
O=c1[nH]cc(S(=O)(=O)NCc2ccccn2)c(=O)[nH]1	32554067	IKSXGIHLAHYEBT-UHFFFAOYSA-N	282.281	-1.063	0	40	CAAB	
CC(=O)NC[C@H]1OC[C@@H](NC2CCN(C(C)=O)CC2)[C@@H]1O	77263781	AMCACDRFCHCLAR-MCIONIFRSA-N	299.371	-1.149	0	40	CAAB	biogenic,in-vitro
CCN1C(=O)[C@@H]2NN=C(C(=O)c3cnccn3)[C@@H]2C1=O	101360406	XXNIDHGVGQBYHK-IONNQARKSA-N	273.252	-1.008	0	40	CAAB	
CC(=O)NC[C@@]1(O)COCCN(C(=O)c2cc[nH]n2)C1	257331310	XSHVAFNAXCWSST-LBPRGKRZSA-N	282.300	-1.251	0	40	CAAB	
Nc1nc(O)c(N)c(NCCOCP(=O)(O)O)n1	8665825	OQZJUTCBVYTWKE-UHFFFAOYSA-N	279.193	-1.090	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccncc2)C[C@H]1O	257278252	OBMVXMDWFDCNTK-NXEZZACHSA-N	285.325	-1.184	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4023498	WVGPGNPCZPYCLK-YLJFRXORSA-N	295.299	-1.496	0	40	CAAB	
CO[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21	2522480	OVYNGSFVYRPRCG-DEGSGYPDSA-N	297.271	-2.033	0	40	CAAB	
CN(C)c1ncnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	4964020	FUTPTXOCFCFSME-POYYFJLXSA-N	296.287	-2.101	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)c1nnc2ccccc2n1	1663005	HINWAEBNHCQONO-BBBLOLIVSA-N	251.242	-1.228	0	40	CAAB	
Cc1nn([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4877107	ZOKMYTQGKAOIFK-HSNKUXOKSA-N	273.245	-2.758	0	40	CAAB	
O=C(NCCCO)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12408017	AGDLHWKBFYIMMU-UHFFFAOYSA-N	256.218	-2.500	0	40	CAAB	
O=C(NCc1ccccn1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	13723563	KZJLKPFSJJPZGX-UHFFFAOYSA-N	289.251	-1.287	0	40	CAAB	
COC(=O)[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2C(=O)OC	16891179	AEYYDCMADDBIJM-DKXJUACHSA-N	262.214	-1.185	0	40	CAAB	in-vitro
COC[C@H](O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	72404660	UJOUPGJPXUCKJT-VXGBXAGGSA-N	292.401	-1.202	0	40	CAAB	
O=C1O[C@@H]([C@H](O)CO)C(O)=C1OP(=O)(O)O	100194929	MIJPAVRNWPDMOR-FONMRSAGSA-N	256.103	-1.856	0	40	CAAB	in-vitro
O=C(O)CNC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21	4992698	CXCKOTGRTPLISC-RITPCOANSA-N	257.206	-2.823	0	40	CAAB	
OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)C[C@@H]1O	13546392	NQAZHXBSLFDVKM-KVQBGUIXSA-N	268.229	-1.122	0	40	CAAB	in-vitro
CC(=O)N[C@H]1CO[C@@H](CN2CCN(C(C)=O)CC2)[C@@H]1O	514288358	AXMNTZRHLYVVOB-RWMBFGLXSA-N	285.344	-1.585	0	40	CAAB	biogenic,in-vitro
OC[C@@H]1O[C@@H](Nc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	1477278	HQAGAMCTXDPMTR-MTVMDMGHSA-N	271.269	-1.396	0	40	CAAB	
c1nncn1N(CCc1nnn[nH]1)CCc1nnn[nH]1	4501953	XMFCSUPGZWAVHZ-UHFFFAOYSA-N	276.268	-2.272	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2cc(S(N)(=O)=O)cnc21	71372288	GXAJCJPVTSSFON-UHFFFAOYSA-N	256.243	-1.731	0	40	CAAB	in-vitro
O=C1CN(CN2CCOCC2)C(=O)N1CN1CCOCC1	21964196	QUTJYJMVXHINAG-UHFFFAOYSA-N	298.343	-1.170	0	40	CAAB	
C[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21	22047773	MUIRAGHHRGAJMO-LURJTMIESA-N	296.287	-1.434	0	40	CAAB	in-vitro
O=C(O)[C@@H]1CCN(S(=O)(=O)N2CCOCC2)C1	62119756	FDCAKBAJYDMIGR-MRVPVSSYSA-N	264.303	-1.030	0	40	CAAB	
CS(=O)(=O)[C@H]1CCN(C(=O)CN2C(=O)CCC2=O)C1	96098063	TXWUDXNWZSMTNE-QMMMGPOBSA-N	288.325	-1.219	0	40	CAAB	
CC(C)C[C@@H](N)C(=O)O[C@H](N)C(=O)NCCN(C)C	1704451	XCGJJOPOEMVPSK-ZJUUUORDSA-N	274.365	-1.134	0	40	CAAB	
O=CN1CCN(C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1	40166457	YYTPVRQRARKISD-SNVBAGLBSA-N	289.357	-1.095	0	40	CAAB	
C[C@@H](CN1CCOCC1)NC(=O)CN(C)S(C)(=O)=O	48311683	NVHFUDZKKXIKQT-JTQLQIEISA-N	293.389	-1.285	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@H]1O	5011204	DZKSMXWWERZQLU-POYYFJLXSA-N	295.255	-1.799	0	40	CAAB	
CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	9231864	VQAYFKKCNSOZKM-LEIICMHDSA-N	281.272	-1.521	0	40	CAAB	in-vitro
O=C1CN(N2CCOCC2)CC(=O)N2CCCCN12	19167076	KYMZXHCZOPXPEA-UHFFFAOYSA-N	268.317	-1.085	0	40	CAAB	
N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	33619130	ZLTAXQWRKKWROR-LBELIVKGSA-N	269.297	-1.031	0	40	CAAB	in-vitro
CN(C)C(=O)[C@]12COC[C@H]1CN(S(C)(=O)=O)C2	96206002	UCBGBVUOTXHJDY-PSASIEDQSA-N	262.331	-1.017	0	40	CAAB	
O=Cc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5037497	OLZAGZCCJJBKNZ-QWQWKMKNSA-N	284.264	-1.322	0	40	CAAB	
CN[C@H]1[C@H](CO)O[C@H](n2cnc3c(S)ncnc32)[C@@H]1O	5605323	VNMSTMPUQQDWSE-ZMKMIJOCSA-N	297.340	-1.046	0	40	CAAB	
CCC(=O)NCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	217349523	XDSCQMDDBGPCRO-QMMMGPOBSA-N	298.386	-1.381	0	40	CAAB	
Nc1c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	4018116	VYSCKHGOLQAMAT-WDHZHIADSA-N	283.244	-2.742	0	40	CAAB	
CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)C2)CC1	24217791	QITIIADPQWNUFO-UHFFFAOYSA-N	298.343	-1.281	0	40	CAAB	
CC(=O)N1CCO[C@@](C)(C(=O)N2CCNC(=O)C2)C1	257278196	OBGDLRDAGOFMOF-GFCCVEGCSA-N	269.301	-1.418	0	40	CAAB	
CC(=O)N1CCN(C(=O)c2ccn(C)n2)C[C@H](C(N)=O)C1	257331998	XVGODEQDAXVCRG-SNVBAGLBSA-N	293.327	-1.174	0	40	CAAB	
O=C(Cn1cc(CO)nn1)N1C[C@@H](O)[C@H](N2CCCC2)C1	1848356218	WUSGHGORUPYHNT-VXGBXAGGSA-N	295.343	-1.562	0	40	CAAB	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O	4899789	HMNSRTLZAJHSIK-YUMQZZPRSA-N	271.321	-1.429	0	40	CAAB	endogenous,in-man
O=C(O)CS(=O)(=O)CC(=O)N1CCC(O)CC1	96509667	FBJUQSZTGJGVPS-UHFFFAOYSA-N	265.287	-1.531	0	40	CAAB	
CCOC(=O)c1ncn2c(=O)c(C(N)=O)n[nH]c12	1414340	ZLJVMOVHVUYJAI-UHFFFAOYSA-N	251.202	-1.307	0	40	CAAB	
CN(C)c1ncnc2c1cnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1557263	PEMUVCPOKOKDKK-NHRVJRKFSA-N	295.299	-1.496	0	40	CAAB	
OC[C@@H]([C@@H](O)CO)N1CCNCCNCCNCC1	39002057	NXHUAYWRBFCZOA-RYUDHWBXSA-N	276.381	-3.215	0	40	CAAB	
CC(CO)(CO)N1CN=C(NS(C)(=O)=O)NC1	40387206	GZFQQAOUZBSVNI-UHFFFAOYSA-N	266.323	-2.545	0	40	CAAB	
O=C(O)CCC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1	257339020	YZWLHJVGJDBNLL-JGVFFNPUSA-N	256.258	-1.033	0	40	CAAB	
O=c1nc(NO)cnn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4880109	MFWQZOOSIZPUQD-HJEFZAFNSA-N	260.206	-2.949	0	40	CAAB	
CNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	5461123	LZCNWAXLJWBRJE-DHJWIAQBSA-N	257.246	-2.104	0	40	CAAB	
COC(=O)CCc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O	16189799	DFIWKTYJXIKSCN-UHFFFAOYSA-N	266.213	-1.595	0	40	CAAB	
CN(C)S(=O)(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	19203397	RLHZROBVUWIYJR-SSDOTTSWSA-N	262.291	-1.199	0	40	CAAB	
O=S1(=O)CC[C@H](NCCO[C@@H]2CCS(=O)(=O)C2)C1	40177504	CQXSSBSHSKLFAC-VHSXEESVSA-N	297.398	-1.033	0	40	CAAB	
C[C@H](O)C(=O)NCCCC[C@H](NC(=O)[C@@H](C)O)C(=O)O	247966305	XIJGQQSWFLAFEL-YIZRAAEISA-N	290.316	-1.396	0	40	CAAB	
CN1C[C@]2(COCCN(C(=O)C3CC(O)C3)C2)OCC1=O	1565555584	DOHONJFKNHTCDN-MGULZYLOSA-N	298.339	-1.157	0	40	CAAB	
CCN(CC)S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1O	3066151	PCMRGBBTUZYVRV-JGVFFNPUSA-N	271.360	-1.184	0	40	CAAB	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4758480	IXOXBSCIXZEQEQ-PERBPWGJSA-N	297.271	-1.971	0	40	CAAB	
N=C(N)NCCC[C@H](N)C(=O)NCC(=O)NCC(=O)O	1575998	CYXCAHZVPFREJD-LURJTMIESA-N	288.308	-3.106	0	40	CAAB	
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O	2572103	IJYZHIOOBGIINM-WDSKDSINSA-N	261.282	-2.861	0	40	CAAB	endogenous,in-man
O=c1n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc2[nH]cc[n+]12	5045479	DUCZQUFMCSTEHH-JZKKDOLYSA-O	268.249	-2.473	0	40	CAAB	
O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N1	5725721	JEPVUMTVFPQKQE-RIVGTQPSSA-N	283.302	-3.462	0	40	CAAB	
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N	11616872	RTRQQBHATOEIAF-ICKFSKTQSA-N	258.234	-2.824	0	40	CAAB	in-vitro
CC(=O)NC[C@H]1OC[C@@H](NC2CCN(C)CC2)[C@@H]1O	77265313	DNXUEWDXNSGFPU-UPJWGTAASA-N	271.361	-1.065	0	40	CAAB	biogenic,in-vitro
NC(=O)CN1CCOC[C@@](O)(CNC(=O)c2cnco2)C1	257272266	NBSAPWUPSJJBJZ-GFCCVEGCSA-N	298.299	-2.047	0	40	CAAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](COC(N)=O)O2)c(=O)[nH]c1=O	4918678	JRFMQYYYSBWMED-FXQIFTODSA-N	285.256	-1.411	0	40	CAAB	in-vitro
Cc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	5432896	SUSHDSMGFVANCQ-CKIKVBCHSA-N	286.280	-1.121	0	40	CAAB	
NC(=O)c1c(NC=O)ncn1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	5539065	CSJBIIRRBWXZMB-KQYNXXCUSA-N	286.244	-2.838	0	40	CAAB	
O=C(C[C@H]1NC(=O)NC1=O)NCc1nnc2ccccn12	42815034	YSOXDXXOHFGKLR-SSDOTTSWSA-N	288.267	-1.056	0	40	CAAB	
CS(=O)(=O)N1CCN(C(=O)[C@H]2CCC(=O)NC2)CC1	47793579	JUXXEBSFNOHDBM-VIFPVBQESA-N	289.357	-1.384	0	40	CAAB	
O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=S)[nH]1	78214045	TVCBDTCUOVDLNZ-OIADKPKDSA-N	261.259	-2.088	0	40	CAAB	
COCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2	585094425	MRSFTJADAZDYTF-JTQLQIEISA-N	285.344	-1.367	0	40	CAAB	
CN(C)Cc1nnnn1CCn1nnnc1CN(C)C	97819	LAUAPHLQHGHDRS-UHFFFAOYSA-N	280.340	-1.517	0	40	CAAB	
O=C(O)[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N1	4530258	JEPVUMTVFPQKQE-UFHHHNHISA-N	283.302	-3.462	0	40	CAAB	
O=C1NC(=O)[C@H]2NC(=O)N(C(=O)c3cccnc3)[C@H]2N1	6829165	KWEKYZOVFUJCGQ-NKWVEPMBSA-N	275.224	-1.219	0	40	CAAB	
COC(=O)c1cc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C	16983201	XYELLQRXGRPSIA-UHFFFAOYSA-N	265.225	-1.288	0	40	CAAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)O)C(=O)N2	18180428	COPXXGSWRBNVHM-SCSAIBSYSA-N	253.214	-1.406	0	40	CAAB	biogenic
Cn1c(=O)ccn(CC(=O)N2CCC[C@@H](C(=O)O)C2)c1=O	37436301	ZLYZUCMNUAJHOO-SECBINFHSA-N	295.295	-1.130	0	40	CAAB	
O=C(NC1CC1)C(=O)N1CCN(CC2OCCO2)CC1	71921543	YDZSWWBSBZLNLB-UHFFFAOYSA-N	283.328	-1.218	0	40	CAAB	
Cn1nc(C(=O)N2CC(N3C(=O)CNC3=O)C2)ccc1=O	390825792	CFWLBKZYMJYSQL-UHFFFAOYSA-N	291.267	-1.844	0	40	CAAB	
O=C(C(=O)N1CCC[C@@H]1CO)N1CCC[C@@H]1CO	2809864	ICDYKMVHQOLHGK-NXEZZACHSA-N	256.302	-1.047	0	40	CAAB	
Nc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4353413	ZDTFMPXQUSBYRL-PXMDKTAGSA-N	282.260	-2.398	0	40	CAAB	
C[n+]1cnc2c(ccn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	4775778	OVEKPSSFPWVLHS-HAYRHPOISA-O	281.292	-1.946	0	40	CAAB	
C[n+]1cnc2c(ccn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	4775782	OVEKPSSFPWVLHS-KIKITERTSA-O	281.292	-1.946	0	40	CAAB	
Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5421222	ZVFVTBSWJWONEI-GOVZDWNOSA-N	285.252	-1.460	0	40	CAAB	in-vitro
Nc1nc(NC(=S)N[C@H]2CCS(=O)(=O)C2)n[nH]1	6279552	REIRRBXQXGMGAI-BYPYZUCNSA-N	276.347	-1.140	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N	71250611	CQKMBZHLOYVGHW-CIXYTLPCSA-N	266.261	-2.014	0	40	CAAB	
COCC(=O)N[C@@H]1CN(c2cnccn2)C[C@H]1O	257296666	RDUYWYLVRSHHCB-RKDXNWHRSA-N	252.274	-1.211	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	4602228	RMXUFBPORJBBEZ-XWMFUOCPSA-N	288.256	-3.183	0	40	CAAB	
C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=O)nc[nH]c32)[C@@H](O)[C@H]1O	5503539	GNEUXCLUOVTONK-KIEKWIABSA-N	282.256	-1.880	0	40	CAAB	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl	13547790	LOFVQBRIYOQFDZ-UAKXSSHOSA-N	277.664	-1.910	0	40	CAAB	in-vitro
NC(=O)C(NC(=O)c1cnn(-c2ccccc2)c1)C(N)=O	23388409	GYLKFHXMVDEBFX-UHFFFAOYSA-N	287.279	-1.059	0	40	CAAB	
Cc1cc(O)cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	82048449	YTXIGTCAQNODGD-LBELIVKGSA-N	286.280	-1.121	0	40	CAAB	biogenic,in-vitro
CCOC(=O)N[C@H]1[C@@H](OC)O[C@@H](CO)[C@@H](O)[C@H]1O	4531017	CHTSPTDZDOVVKL-ABRLLLAPSA-N	265.262	-1.814	0	40	CAAB	
C[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@@H]1N(C)C	78895833	SLKUSZQKGGGMFM-BDAKNGLRSA-N	268.317	-1.053	0	40	CAAB	
C[C@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)CN)C(=O)O	2384861	IYMJGOPMNWSYKR-LYFYHCNISA-N	259.262	-2.504	0	40	CAAB	
Nc1ncnc2c1nc(S)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4823534	QILZVYQRHGBEAR-HAVMAKPUSA-N	299.312	-1.691	0	40	CAAB	
O=c1nc(NO)cnn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4880113	MFWQZOOSIZPUQD-HTPUFBNKSA-N	260.206	-2.949	0	40	CAAB	
NCc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	5010882	AFMKIRMZLLCSAV-YLJFRXORSA-N	295.299	-1.916	0	40	CAAB	
NC(=O)CNC(=O)c1coc(NC(=O)c2cnccn2)n1	75157985	AYQGXOGDUAPYHA-UHFFFAOYSA-N	290.239	-1.068	0	40	CAAB	
CC(C)(C)OC(=O)C(N)(N)COCCOCCN	79670578	NQCJOKCGXPUQHG-UHFFFAOYSA-N	263.338	-1.066	0	40	CAAB	
Cn1cnc(C(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)c1	257247590	IZPIKYOLYXAWTK-CBAPKCEASA-N	250.258	-1.241	0	40	CAAB	
CCOCC(=O)N1C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C1	257272697	NDLJSQRLRSVRNF-SCZZXKLOSA-N	296.345	-2.494	0	40	CAAB	
CN1C(=O)N(C)[C@@H](NNC(N)=S)[C@@H]1NNC(N)=S	1956637	AEINPRRQVGRUME-QWWZWVQMSA-N	292.394	-2.689	0	40	CAAB	
N=C1N[C@H]2[C@H](N1)N(C=O)[C@H]1NC(=N)N[C@@H]1N2C=O	4416158	OFGLNUOVGCXFOI-KVTDHHQDSA-N	252.238	-3.524	0	40	CAAB	
CCOC(=O)CNC(=O)C(=O)NCC(=O)OCC	4506238	KVCMNAQEOWIYTH-UHFFFAOYSA-N	260.246	-1.655	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N	4556983	ZAYHVCMSTBRABG-SZACMFPPSA-N	257.246	-2.255	0	40	CAAB	
O=c1n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc2[nH]cc[n+]12	5045478	DUCZQUFMCSTEHH-ZQNVIIHSSA-O	268.249	-2.473	0	40	CAAB	
C[C@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	5460747	QOKFNRGURIGRDL-LSJOCFKGSA-N	265.313	-1.093	0	40	CAAB	
C[C@@]1(O)[C@@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@H]1O	14590171	PASOFFRBGIVJET-OJMRCVABSA-N	281.272	-1.590	0	40	CAAB	
O=C1CN(NC(=O)COC[C@H]2CCCO2)C(=O)N1	49493061	YIESWAKGYDJMFL-SSDOTTSWSA-N	257.246	-1.235	0	40	CAAB	
COC(=O)c1c[nH]nc1S(=O)(=O)N1CC[C@@H](N)C1	96517046	RTUVVUFDYFLNBD-ZCFIWIBFSA-N	274.302	-1.082	0	40	CAAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1nccn1C	1848353626	TUSUIUTXFCQQPT-VIFPVBQESA-N	265.317	-1.078	0	40	CAAB	
C[C@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)O	37434500	NUPXKLJSVKIJET-YFKPBYRVSA-N	257.246	-1.094	0	40	CAAB	
OC[C@@H]1O[C@@H](Nc2ccccc2O)[C@H](O)[C@H](O)[C@@H]1O	4830703	JPEVWBDWHQCJOR-VSSNEEPJSA-N	271.269	-1.396	0	40	CAAB	
O=c1cc([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]1	4934095	YZQDTZMONWBYON-JBBNEOJLSA-N	262.218	-3.828	0	40	CAAB	
O=C1O[C@H]2[C@H](O[C@@H](CO)[C@H]2O)n2c1cc(=O)[nH]c2=O	5159200	NQLFWVHDDXGECI-IHBLQFBFSA-N	270.197	-2.674	0	40	CAAB	
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	8830749	FPGSEBKFEJEOSA-VCAJRUBLSA-N	299.243	-3.393	0	40	CAAB	in-vitro
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CNC(CO)(CO)CO	5201844	MIGINJSMMPIOMF-LURQLKTLSA-N	285.293	-5.272	0	40	CAAB	
O=S(=O)(O)CN1CCN(CS(=O)(=O)O)CC1	19366016	PZABXFNBEVFLEB-UHFFFAOYSA-N	274.320	-1.705	0	40	CAAB	
CC(=O)N1CCN(c2c(NC[C@H](C)O)c(=O)c2=O)CC1	101442312	BBFWZLXYUZGUQY-QMMMGPOBSA-N	281.312	-1.256	0	40	CAAB	
NCC(=O)N1CCC2(CC1)Cc1c(N)nc(N)nc1O2	257213741	CIWWVSGGHQFPLE-UHFFFAOYSA-N	278.316	-1.104	0	40	CAAB	
Cc1cn([C@@H]2CN(CC(N)=O)CC[C@@]2(C)O)c(O)nc1=O	257253655	JZSZCKQAWYJZGK-NOZJJQNGSA-N	296.327	-1.260	0	40	CAAB	
Cn1c(O)c(C(=O)CCC(=O)O)c(=O)n(C)c1=O	518918	MYAPBCWTOXIZCZ-UHFFFAOYSA-N	256.214	-1.163	0	40	CAAB	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	1683110	PLYRYAHDNXANEG-QMWPFBOUSA-N	294.271	-2.226	0	40	CAAB	
C[C@@H](O)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C	4318084	ZOQJUANUSGBSTE-ZCFIWIBFSA-N	267.289	-1.130	0	40	CAAB	
CN1C[C@](O)([C@@H](O)[C@H](O)[C@H](O)CO)SC1=S	5105951	PJYWOSZGVKJXLI-MNCSTQPFSA-N	269.344	-2.287	0	40	CAAB	
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	12360012	BJRNKVDFDLYUGJ-PZWNZHSQSA-N	272.253	-1.429	0	40	CAAB	
C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	28471004	ARKKGZQTGXJVKW-RWDUTDNCSA-N	260.221	-1.485	0	40	CAAB	
CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@H](O)[C@@H]2O	248172861	TWDKEWYUAIMHMA-DMSSDXNTSA-N	260.286	-1.700	0	40	CAAB	biogenic,in-vitro
N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1N1C=N[C@@H]2C(=O)NC(=O)N=C21	1569989256	CBLBFVUOGPBHNZ-ACMZXCNDSA-N	283.244	-3.247	0	40	CAAB	
CCOC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	40449	FPVZRTFTMXAZJO-UHFFFAOYSA-N	266.257	-1.003	0	40	CAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	3869604	BIRSGZKFKXLSJQ-MBMOQRBOSA-N	276.134	-3.376	0	40	CAAB	endogenous,in-vitro
Nc1nc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2c(=O)[nH]1	34374957	ZUTSIPKQKRZENB-FTWQFJAYSA-N	283.244	-2.687	0	40	CAAB	
O=C(NC[C@H](O)C(=O)O)NC[C@@H]1CN2CCC[C@@H]2CO1	91674953	WYDJNSVQUZLVEF-BBBLOLIVSA-N	287.316	-1.406	0	40	CAAB	
Cn1c(=O)c2[nH]c(N3CCNCC3)nc2n(C)c1=O	3716154	MRKDHWMFYIEUEY-UHFFFAOYSA-N	264.289	-1.630	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5127789	UGQMRVRMYYASKQ-CRKDRTNXSA-N	268.229	-2.269	0	40	CAAB	world
NC(=O)[C@@H]1CN(c2cc(=O)n3ccccc3n2)CCN1	12798939	FJUKCSROVOMFEM-VIFPVBQESA-N	273.296	-1.042	0	40	CAAB	
C[C@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CCO1	24061003	LHVLFZZMQUSWHB-QMMMGPOBSA-N	296.327	-1.430	0	40	CAAB	
O=c1[nH]cc(CSc2n[nH]c(=O)[nH]c2=O)c(=O)[nH]1	1782246	MIFWYOPTRUPKRR-UHFFFAOYSA-N	269.242	-1.873	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1F	5432467	YHWGRVDTEORPPJ-LYNCRYNASA-N	292.219	-3.352	0	40	CAAB	
C1CN2CCN3[C@H]4NCCN5CCN([C@H](N1)[C@H]23)[C@@H]45	19327266	IWIFKBSGMFDVQU-IWDIQUIJSA-N	250.350	-2.254	0	40	CAAB	
CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C	91488372	KNQLSUOMNGGBHQ-UHFFFAOYSA-N	287.341	-1.003	0	40	CAAB	
COC(=O)/C=C(/Nc1c[nH]c(=O)[nH]c1=O)C(=O)OC	100546226	VAOSHIBRYOHCAY-HWKANZROSA-N	269.213	-1.295	0	40	CAAB	
CC(C)(C)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	263615178	BAFIZMMXCFPDQQ-JGKVKWKGSA-N	263.290	-2.051	0	40	CAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)n1	3872673	SDUQYLNIPVEERB-JSKYLQRQSA-N	263.200	-1.289	0	40	CAAB	in-vitro
O=C1C=CC(=O)N1C[C@@H](O)[C@H](O)CN1C(=O)C=CC1=O	25722727	VNJBTKQBKFMEHH-HTQZYQBOSA-N	280.236	-2.442	0	40	CAAB	
CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	33358920	VDOSYEAOEHMJQD-LZQZFOIKSA-N	277.317	-1.253	0	40	CAAB	
C[C@]1(O)[C@H](O)[C@H](CO)O[C@H]1n1cnc2c(N)ncnc21	109325724	PASOFFRBGIVJET-LKYMCVAFSA-N	281.272	-1.590	0	40	CAAB	
NC(=O)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5462216	CZLXPRJWKRSIMZ-UYMRUIBKSA-N	295.255	-2.463	0	40	CAAB	
CC1(C)C[C@]2(CCO1)NNC(=O)[C@H]1C(=O)NNC(=O)[C@@H]12	13662104	UHHCYTWNOWQKGX-QHMRUWFYSA-N	282.300	-1.658	0	40	CAAB	
OC[C@@H]1O[C@@H](c2[nH]nc3c(S)ncnc23)[C@@H](O)[C@@H]1O	16923233	LQKUBPCOEHEOEC-ZQLUKILPSA-N	284.297	-1.204	0	40	CAAB	
CC(=O)N[C@@H](CSC[C@H](O)[C@H](O)CO)C(=O)O	22067328	QGRUOXFPDCTBCA-RNJXMRFFSA-N	267.303	-1.977	0	40	CAAB	in-vitro
COCCNC(=O)C(=O)NC[C@@H](O)c1cccn1C	75155134	WSLUHWIZKXOPSY-SNVBAGLBSA-N	269.301	-1.063	0	40	CAAB	
O=C(NC1CCCCC1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	104329794	VQCGPMVENPEPDO-CHWFTXMASA-N	277.317	-2.129	0	40	CAAB	
NNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4824488	XMRQUQWRGIIBTK-HAVMAKPUSA-N	297.275	-2.694	0	40	CAAB	
O=c1[nH]cc(F)c(=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5012329	CFYQMKPQRGCEPB-GCJQMDKQSA-N	262.193	-2.713	0	40	CAAB	
CCOC(=O)CNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411576	XWQDRLPCHVWRHS-BUJSFMDZSA-N	281.261	-3.898	0	40	CAAB	
CCCCOC(=S)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	254308517	LFHBDQBNOIQVEP-SOYHJAILSA-N	295.357	-1.523	0	40	CAAB	
CNC(=S)N(C)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4018042	CZAXWGAIRIMUOG-SHGPDSBTSA-N	281.334	-3.273	0	40	CAAB	
COC(=O)CNC(=O)Cn1cnc2c(cnn2C)c1=O	10123714	WGBNPSTYZKIPPJ-UHFFFAOYSA-N	279.256	-1.581	0	40	CAAB	
O=C1CN(C(=O)Cn2nnc3ccccc3c2=O)CCN1	40473754	PIUICIFDQQJOMS-UHFFFAOYSA-N	287.279	-1.250	0	40	CAAB	
O=C(NCCO)c1nc(CC(=O)N2CCOCC2)no1	44903024	NPRBVWPTUYPLMH-UHFFFAOYSA-N	284.272	-1.807	0	40	CAAB	
NS(=O)(=O)NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	104850980	QHZQZBUFBRMQIN-YTLHQDLWSA-N	260.271	-1.171	0	40	CAAB	
COC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H]1O	230149202	ZPSJPRVORZWSKK-YRCUVVFSSA-N	282.256	-1.615	0	40	CAAB	biogenic,in-vitro
OC[C@@H]1O[C@H](Nc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O	239309449	HQAGAMCTXDPMTR-NGDQXYMTSA-N	271.269	-1.396	0	40	CAAB	biogenic
CNC(=O)[C@@]1(C)CN(C(=O)CN2CCCC2=O)CCO1	257221283	DOHLDBXYXAIRCX-CYBMUJFWSA-N	283.328	-1.028	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1	3781393	GWFOVSGRNGAGDL-FSDSQADBSA-N	265.273	-1.136	0	40	CAAB	investigational
Nc1nccc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	28631187	DBZQFUNLCALWDY-GTQWGBSQSA-N	266.257	-1.375	0	40	CAAB	
CNC(=S)N(C)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4018041	CZAXWGAIRIMUOG-SLBCVNJHSA-N	281.334	-3.273	0	40	CAAB	
O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N1	5725714	JEPVUMTVFPQKQE-BZFXHQDJSA-N	283.302	-3.462	0	40	CAAB	
Nc1nc2c(nc(N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17376082	FNXPTCITVCRFRK-MITLYWJASA-N	298.259	-3.105	0	40	CAAB	
CN1CCO[C@@H](CNCCN2C(=O)CNC2=O)C1	72267861	VQDSEOOBIOCTKS-VIFPVBQESA-N	256.306	-1.542	0	40	CAAB	
COC[C@@H]1O[C@H](OC)[C@H](NC(C)=O)[C@H](OC)[C@H]1O	250757524	NPPARDFVQATQFG-SSRBZLIGSA-N	263.290	-1.115	0	40	CAAB	
CN1CCO[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21	1565549146	MHFRDOJKAYGSRW-BDAKNGLRSA-N	251.290	-1.030	0	40	CAAB	
COCC(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1O	2037846759	XWDMTHNXVWYMEA-GHMZBOCLSA-N	258.318	-1.027	0	40	CAAB	
CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	1914403	UGEPSJNLORCRBO-UHFFFAOYSA-N	263.123	-1.060	0	40	CAAB	in-man
C[C@H](C(=O)NC1CC1)N1CCN(CC(N)=O)CC1	25319510	HWOFBDJXYBCUBX-SECBINFHSA-N	254.334	-1.244	0	40	CAAB	
CN(C)S(=O)(=O)N1CCOC[C@@H](C(=O)O)C1	72344453	BTRCAYVGHYJXPR-ZETCQYMHSA-N	252.292	-1.174	0	40	CAAB	
Nc1ncnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	4964034	RDPTWPVOUPSVOZ-PXMDKTAGSA-N	268.233	-2.585	0	40	CAAB	in-vitro
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1F	5432469	YHWGRVDTEORPPJ-OEQWSMLSSA-N	292.219	-3.352	0	40	CAAB	
NC(=O)CC[C@@H](NC(=O)c1cnccn1)C(=O)O	19388662	NUDZXDWSUROAAB-ZCFIWIBFSA-N	252.230	-1.075	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nccnc12	36020270	UEXJVZRHJPPDOU-XJCFNFQFSA-N	296.239	-2.909	0	40	CAAB	biogenic,in-vitro
CN(CCO)CCOC(=S)N[C@H]1CCS(=O)(=O)C1	40168419	LCQDBBHEXYRWOI-VIFPVBQESA-N	296.414	-1.011	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)Cn2ccnc2)C[C@H]1O	257257064	KNYGBFUZKHFGMN-RKDXNWHRSA-N	288.329	-1.996	0	40	CAAB	
Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	14960913	JVOJULURLCZUDE-JAGXHNFQSA-N	267.245	-1.980	0	40	CAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[nH]1	17175020	FLIVCEAGGFBUGB-LPJZALPJSA-N	289.313	-1.657	0	40	CAAB	
CS(=O)(=O)NCCNC(=O)c1nccnc1N	29683707	CWAXTNAFQXBEIL-UHFFFAOYSA-N	259.291	-1.662	0	40	CAAB	
O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	3869812	GACTWZZMVMUKNG-KVTDHHQDSA-N	262.151	-3.468	0	40	CAAB	endogenous,in-man
O=c1cc([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]1	4934094	YZQDTZMONWBYON-APTPUMFKSA-N	262.218	-3.828	0	40	CAAB	
CCONS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	32848077	PQRPWGCSQCSIPL-UHFFFAOYSA-N	263.275	-1.686	0	40	CAAB	
COCCN1C(=O)CO[C@H]2CN(S(C)(=O)=O)C[C@H]21	67897620	GNASGDWBVKQWFA-BDAKNGLRSA-N	278.330	-1.496	0	40	CAAB	biogenic,in-vitro
N=C1N=C2[C@@H](N=CN2[C@H]2OC[C@@H](N)[C@H]2CO)C(=O)N1	1569989267	NLZNQOOQLJJNPU-JEMLMZEFSA-N	266.261	-2.546	0	40	CAAB	
NC(=O)NOC[C@@H]1NC(=O)[C@H](CONC(N)=O)NC1=O	1615044	LUVWSAWYMBXARG-IMJSIDKUSA-N	290.236	-3.831	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	1698205	NYHBQMYGNKIUIF-ICKFSKTQSA-N	283.244	-2.687	0	40	CAAB	
Nc1nc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1	4879131	ZUTSIPKQKRZENB-PXMDKTAGSA-N	283.244	-2.687	0	40	CAAB	
CN(C)c1ncnc2c1nnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4964043	JHZKUIUDOKIAQC-YRCUVVFSSA-N	296.287	-2.101	0	40	CAAB	
O=C1CCN([C@@H]2O[C@@H](CO)[C@@H](O)C2(F)F)C(=O)N1	98177449	VQSLORATCUBFCL-UBKIQSJTSA-N	266.200	-1.358	0	40	CAAB	
COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	13815023	AJACDNCVEGIBNA-KQYNXXCUSA-N	297.271	-1.971	0	40	CAAB	
O=C(O)CCNC(=O)N[C@@H]1CCS(=O)(=O)C1	19980307	QOXDKKYEDYITQK-ZCFIWIBFSA-N	250.276	-1.053	0	40	CAAB	
NC(=O)[C@H]1CN(S(=O)(=O)N2CCCCC2)CCO1	51164135	PVIGTSXMBHEWIX-SECBINFHSA-N	277.346	-1.097	0	40	CAAB	
CC(=O)N1CCN(CCC(N)=O)C[C@@H](C(=O)N(C)C)C1	257212052	CBSFKKXRONZCMZ-LLVKDONJSA-N	284.360	-1.270	0	40	CAAB	
O=C(O)[C@H]1CN[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]1O	3807810	UOPZEWVVILIZJY-NEEWWZBLSA-N	272.179	-1.983	0	40	CAAB	
O=C1NC(=S)NC(=O)C1[C@@H]1CCS(=O)(=O)C1	4218888	ZZEKATLNQBNWOE-SCSAIBSYSA-N	262.312	-1.432	0	40	CAAB	
Nc1nc(N)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4353416	ZDTFMPXQUSBYRL-FULWYAMNSA-N	282.260	-2.398	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@]1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O	4522731	ZBQAOPITTZCBNI-GIDNPQMSSA-N	297.271	-2.834	0	40	CAAB	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	5104167	PLYRYAHDNXANEG-WAYXCLAOSA-N	294.271	-2.226	0	40	CAAB	
CCOC(=O)/C(=C\[C@@H](C(N)=O)C(=O)OCC)C(N)=O	5459453	QQVWAYLCTFXHDG-ZHURGCMGSA-N	272.257	-1.374	0	40	CAAB	
NNc1ccncc1S(=O)(=O)N1CCNCC1	72210665	NRPYNKKPSKGKCW-UHFFFAOYSA-N	257.319	-1.039	0	40	CAAB	
Cc1n[nH]cc1C(=O)N1CCN(C)[C@@H](C(N)=O)C1	257218807	DEMHQVCRCIMRSA-SECBINFHSA-N	251.290	-1.040	0	40	CAAB	
Oc1ncnc2[nH]c(=N[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@H]3O)[nH]c12	408723344	RUBHLKTWRMUHMG-HPUCOKFQSA-N	299.243	-3.350	0	40	CAAB	
NC(=S)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	5012831	VZTADWPDAKDQRU-FULWYAMNSA-N	274.302	-2.289	0	40	CAAB	
O=[n+]1c([C@H](O)[C@@H](O)[C@@H](O)CO)cn(O)c2ccccc21	334157058	ZRLSDLNSFCPLAR-SRVKXCTJSA-N	283.260	-1.459	0	40	CAAB	
Oc1ncnc2[nH]c(=N[C@@H]3[C@H](O)O[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12	408723345	RUBHLKTWRMUHMG-VWWMSQHPSA-N	299.243	-3.350	0	40	CAAB	
O=C(O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4013878	VXMVXDITZWJXJN-VSSNEEPJSA-N	299.279	-1.403	0	40	CAAB	
COCCNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	13581982	CNBLFRJDWPJKFP-UHFFFAOYSA-N	263.275	-1.704	0	40	CAAB	
C[n+]1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	14591885	OGHAROSJZRTIOK-HUEBKHCJSA-O	298.279	-3.257	0	40	CAAB	
O=C(NC[C@H](O)C(=O)O)NC[C@@H]1CN2CCC[C@H]2CO1	91674956	WYDJNSVQUZLVEF-AEJSXWLSSA-N	287.316	-1.406	0	40	CAAB	
C[C@@H]1CCN(S(=O)(=O)N2CCO[C@H](C(N)=O)C2)C1	95465727	CKVYAUALAKCYTK-BDAKNGLRSA-N	277.346	-1.241	0	40	CAAB	
OC[C@@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	518973	NEZJDVYDSZTRFS-KNZXXDILSA-N	256.254	-1.135	0	40	CAAB	
Nc1nc(=O)c2c(ncn2C[C@H](O)[C@@H](O)CO)[nH]1	5117738	UMTFQVFOBKFZFN-WHFBIAKZSA-N	255.234	-2.584	0	40	CAAB	in-vitro
CCOC(=O)NC(S(=O)(=O)O)S(=O)(=O)O	5368837	JUQJAAHZJSDWAA-UHFFFAOYSA-N	263.249	-1.208	0	40	CAAB	
CN(C)c1ncnc2c1cnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5411777	PEMUVCPOKOKDKK-FNOROQBZSA-N	295.299	-1.496	0	40	CAAB	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1-n1cncn1	26653039	JPVLKWJVGSRGSQ-IVZWLZJFSA-N	293.283	-1.227	0	40	CAAB	
Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	29248721	OBCXRIVPFSZZSN-FTWQFJAYSA-N	283.244	-2.687	0	40	CAAB	in-vitro
C[C@]1(O)[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@H]1O	34173143	PPUDLEUZKVJXSZ-LHGNLISDSA-N	257.246	-2.173	0	40	CAAB	
NC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	55364338	RNOHOHHBGLHDBO-LURJTMIESA-N	255.234	-1.810	0	40	CAAB	
CN(C)S(=O)(=O)N(C)CC(=O)N1CCOCC1	225963005	QZXKWZIEOKGULW-UHFFFAOYSA-N	265.335	-1.417	0	40	CAAB	
CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	2638173	LHRTUWQRXHUMIP-UHFFFAOYSA-N	255.230	-1.588	0	40	CAAB	
COCCNC(=O)C(=O)NCCCN1CCOCC1	38719639	KGZGXXKLAFACQC-UHFFFAOYSA-N	273.333	-1.413	0	40	CAAB	
CN(C)C[C@@]1(O)CCN(C(=O)CNS(C)(=O)=O)C1	257267346	MGWWYLUFLRKWGV-JTQLQIEISA-N	279.362	-1.939	0	40	CAAB	
COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(C)=O	1576264	FKSWBCPVKXRWMC-BWZBUEFSSA-N	287.316	-1.307	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](F)[C@@H]1O	28636409	QCDAWXDDXYQEJJ-IBLRLFODSA-N	269.236	-1.003	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2C[C@@H](N)[C@H](CO)O2)c(=O)[nH]1	34285681	HOQBPAWPBCAUGA-SRQIZXRXSA-N	266.261	-1.691	0	40	CAAB	
CN(CCO)CCOC(=S)N[C@@H]1CCS(=O)(=O)C1	40168417	LCQDBBHEXYRWOI-SECBINFHSA-N	296.414	-1.011	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N	57675642	CQKMBZHLOYVGHW-IGMRMVRISA-N	266.261	-2.014	0	40	CAAB	in-vitro
CN1CCCN(C)CCNC(=O)CC(=O)NCC1	68604502	NUMPDSYCWOWIQW-UHFFFAOYSA-N	256.350	-1.124	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@@H](O)[C@@H]1O	3872481	LRPBXXZUPUBCAP-CIPNSKCISA-N	291.267	-1.310	0	40	CAAB	
OC[C@@H](O)[C@@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	4403679	UWYXADYVSWKWAX-NLMKBYRWSA-N	286.280	-1.774	0	40	CAAB	
Nc1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4783127	JVOJULURLCZUDE-VOQBNFLRSA-N	267.245	-1.980	0	40	CAAB	
CS(=O)(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	4964006	HFMOCLBMIQKLAD-BNHYGAARSA-N	279.274	-2.707	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1O	105181098	QXDXBKZJFLRLCM-FZGKIIIMSA-N	260.202	-3.146	0	40	CAAB	
CS(=O)(=O)NC[C@]1(O)CCN(c2ncccn2)C1	257317481	VJWZBWDUUYGFBC-SNVBAGLBSA-N	272.330	-1.033	0	40	CAAB	
O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O	585283518	BKVPAZAOCHOVQR-KKZNHRDASA-N	255.274	-1.490	0	40	CAAB	
C[C@]1(O)CN(C(=O)CCN)CC[C@@H]1n1ccc(O)nc1=O	2037792059	XNMNAOLDBFHMAC-ZANVPECISA-N	296.327	-1.178	0	40	CAAB	
C[C@H](O)[C@@H]1O[C@@H](n2cnc3c(=O)nc[nH]c32)[C@@H](O)[C@H]1O	5503431	GNEUXCLUOVTONK-FYSMDQAHSA-N	282.256	-1.880	0	40	CAAB	
Cc1nc(N)nc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	39079992	PHHKGVIFQLKTNV-DBRKOABJSA-N	258.234	-2.860	0	40	CAAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cnc(O)nc1O	575421347	PDODRBZLKLPLFA-NJGYIYPDSA-N	286.269	-1.417	0	40	CAAB	
CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)O	618254481	CTVQUZKHMIOYLB-UHFFFAOYSA-N	281.272	-1.050	0	40	CAAB	
NC(=O)c1c(NC=O)ncn1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	1646936	CSJBIIRRBWXZMB-CRKDRTNXSA-N	286.244	-2.838	0	40	CAAB	
CC(=O)CC(=O)NCC(=O)N[C@H](CCC(N)=O)C(=O)O	5631634	AUJZNTOLELIKCH-SSDOTTSWSA-N	287.272	-2.083	0	40	CAAB	
CS(=O)(=O)NCCC(=O)N[C@H]1CCCCNC1=O	42479242	APHDICPXVLDIQD-QMMMGPOBSA-N	277.346	-1.289	0	40	CAAB	
O=C(CN1CCNCC1)N[C@H]1CCS(=O)(=O)C1	19976636	OHCOMNFXDYYQGL-VIFPVBQESA-N	261.347	-1.805	0	40	CAAB	in-vitro
NC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	35361487	RNOHOHHBGLHDBO-ZCFIWIBFSA-N	255.234	-1.810	0	40	CAAB	biogenic
O=C(O)C1CNCCNCC(C(=O)O)CNCCNC1	117634728	VOYOFUQSYPNIRK-UHFFFAOYSA-N	288.348	-2.240	0	40	CAAB	
O=C1CO[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2N1	257302515	SDEPQKAUDLJARQ-UWVGGRQHSA-N	283.309	-1.031	0	40	CAAB	
Cc1cn([C@H]2C[C@@H](O)[C@H](COC(N)=O)O2)c(=O)[nH]c1=O	4918686	JRFMQYYYSBWMED-GJMOJQLCSA-N	285.256	-1.411	0	40	CAAB	in-vitro
CC(C)[C@@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	5231017	WMPHKXHNUNRGGX-GJMOJQLCSA-N	251.304	-1.157	0	40	CAAB	
Cn1nc(N2CCC[C@@H](C(N)=O)C2)c(=O)n(C)c1=O	8393386	VLHGUIFNMOIEDY-SSDOTTSWSA-N	267.289	-1.819	0	40	CAAB	
COCCNC(=O)CN1CCC[C@H](NS(C)(=O)=O)C1	65499068	CQVSZIIZQGOULH-JTQLQIEISA-N	293.389	-1.237	0	40	CAAB	
COCC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O	67896224	YIGPGCQMOLTTAO-LURJTMIESA-N	271.229	-2.248	0	40	CAAB	biogenic,in-vitro
Cc1cn([C@@H]2C[C@@H](O)[C@H](COC(N)=O)O2)c(=O)[nH]c1=O	1592320	JRFMQYYYSBWMED-CSMHCCOUSA-N	285.256	-1.411	0	40	CAAB	in-vitro
CC1(C)N=c2c(ncn2CCCO)=C(C(N)=O)N1	1855293	MCTNOTDUFNZQHG-UHFFFAOYSA-N	251.290	-2.182	0	40	CAAB	
CN(C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4775233	XMSCDECDRDOLBN-MBXMOIHESA-N	251.279	-2.636	0	40	CAAB	
N=C(N[N+](=O)[O-])N(CCN1CCN=C1N[N+](=O)[O-])N=O	4792154	HRHMZSRPODWWHG-UHFFFAOYSA-N	289.212	-1.861	0	40	CAAB	
CN(C)c1ncnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	4964022	FUTPTXOCFCFSME-TXRROPDSSA-N	296.287	-2.101	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)[nH]1	17422080	LFNMJKPHDLIOKQ-FJFJXFQQSA-N	299.312	-1.317	0	40	CAAB	
CO[C@H]1[C@@H](n2cc(C)c(N)nc2=O)O[C@@H](CO)[C@H]1O	83290840	CNVRVGAACYEOQI-WHQQTDPMSA-N	271.273	-1.600	0	40	CAAB	
O=C(O)CCC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257275512	NPRRMUICKOHGOA-NXEZZACHSA-N	272.301	-1.245	0	40	CAAB	
NCC(=O)N[C@H]1CCC[C@]2(COC[C@@H](O)[C@@H](O)C2)[C@@H]1O	1547139890	QBBQUSJDBSYWQL-TXDRYBTRSA-N	288.344	-1.897	0	40	CAAB	
O=c1[nH]cnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4879201	DPRSKJHWKNHBOW-PRKAOEEVSA-N	267.241	-1.664	0	40	CAAB	
O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O)C(F)(F)F	5085903	ZXNYUXIMAXVSFN-FQJSGBEDSA-N	275.179	-2.535	0	40	CAAB	
Cn1c(=O)c2[nH]c(-[n+]3cccc(CO)c3)nc2n(C)c1=O	17064359	HHILDCUOJBTCDR-UHFFFAOYSA-O	288.287	-1.271	0	40	CAAB	
CN(C)S(=O)(=O)N1CCN([C@@H]2CCOC2=O)CC1	32804191	COUPRZIRQHFBAA-SECBINFHSA-N	277.346	-1.274	0	40	CAAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1CCS(=O)(=O)C1	40166540	PKXUMEXGVIJIJG-GJMOJQLCSA-N	294.354	-1.636	0	40	CAAB	
O=C1CN([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)NC1=O	104395198	MOSMSZLADBRURI-GCJQMDKQSA-N	260.202	-3.454	0	40	CAAB	
CN1CCN(C(=O)Cn2cccnc2=O)C[C@H](C(N)=O)C1	257231043	GEZCQMIKDLIWFZ-SNVBAGLBSA-N	293.327	-1.881	0	40	CAAB	
C[C@@H](NC(=O)NCCNC(=O)N[C@H](C)C(=O)O)C(=O)O	4834855	RDVISZKVVPEWHR-PHDIDXHHSA-N	290.276	-1.469	0	40	CAAB	
COc1ncnc2c1cnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5411783	QZBKCOMGHOXFAF-MCHASIABSA-N	282.256	-1.554	0	40	CAAB	
OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	964	BJRNKVDFDLYUGJ-SVNGYHJRSA-N	272.253	-1.429	0	40	CAAB	endogenous,in-man
CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O	1576323	JMEWFDUAFKVAAT-WDSKDSINSA-N	263.319	-1.488	0	40	CAAB	endogenous,in-man
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccccc1	28253412	BTIIGIMBIARTEA-YVECIDJPSA-N	253.298	-1.054	0	40	CAAB	
CN(CCO)CCOC(=O)N[C@H]1CCS(=O)(=O)C1	40168403	IOSWZZSEXZWLTH-VIFPVBQESA-N	280.346	-1.176	0	40	CAAB	
CC(C)(COC[C@@H](O)CN)COC[C@@H](O)CN	72266094	IXCIYEMRZAJEAZ-UWVGGRQHSA-N	250.339	-1.315	0	40	CAAB	
O=CNC([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	217408267	BQMNNOUGNOODJO-IUCAKERBSA-N	295.382	-1.030	0	40	CAAB	
N[C@@H](CCC(=O)N[C@H](CS(=O)(=O)O)C(=O)O)C(=O)O	1611158	LILPRIBNBBOTDK-CRCLSJGQSA-N	298.273	-2.364	0	40	CAAB	
O=C(O)c1cnc2c(c1)c(=O)[nH]c(=O)n2CCO	12505415	RQLDHDKEQAQBQX-UHFFFAOYSA-N	251.198	-1.225	0	40	CAAB	
Nc1nc2c(nc(N)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17013444	FNXPTCITVCRFRK-UZJDFGQCSA-N	298.259	-3.105	0	40	CAAB	
OC[C@@H]1O[C@H](Nc2ccccn2)[C@H](O)[C@@H](O)[C@@H]1O	58984246	HWCQCFUPVMSAPA-QXFVGKKJSA-N	256.258	-1.707	0	40	CAAB	biogenic,in-vitro
CCN1CCOC[C@@H]1C(=O)O[C@H](C)C(=O)NC(N)=O	108153701	XJIFLYYFYRCEQH-HTQZYQBOSA-N	273.289	-1.166	0	40	CAAB	
CCC(=O)N1C(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@H]21	217350603	DXTALIMHYVXUCT-JGVFFNPUSA-N	276.314	-1.182	0	40	CAAB	
N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O	4899739	LQJAALCCPOTJGB-YUMQZZPRSA-N	271.321	-1.347	0	40	CAAB	endogenous,in-vitro
Cn1ncc2c(=O)n(CC(=O)OCC(N)=O)cnc21	11482808	JXMRSRBZZSBNET-UHFFFAOYSA-N	265.229	-1.842	0	40	CAAB	
CN(C(=O)C[C@@H]1NC(=O)NC1=O)[C@H]1CCS(=O)(=O)C1	42813287	FBGKWXFAIPLWGS-BQBZGAKWSA-N	289.313	-1.770	0	40	CAAB	
CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3871209	VQAYFKKCNSOZKM-IZCITBFLSA-N	281.272	-1.521	0	40	CAAB	
O=C(O)c1cccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	3999605	GARSXMSFICICCI-OOCWMUITSA-N	299.279	-1.403	0	40	CAAB	biogenic
Nc1c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-]	4018118	VYSCKHGOLQAMAT-HUEBKHCJSA-N	283.244	-2.742	0	40	CAAB	
O=C(O)CCNC(=O)N[C@H]1CCS(=O)(=O)C1	19980311	QOXDKKYEDYITQK-LURJTMIESA-N	250.276	-1.053	0	40	CAAB	
Cn1cnc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)n1	1565551659	IULARQFURLNGAY-BDAKNGLRSA-N	299.356	-1.079	0	40	CAAB	
O=C1NS(=O)(=O)c2cc3c(cc21)C(=O)NS3(=O)=O	1027879	ZYPHNTFDOHGNDQ-UHFFFAOYSA-N	288.262	-1.449	0	40	CAAB	
OCC(CO)N[C@@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	3875284	FZNCGRZWXLXZSZ-FHNUBNKASA-N	267.278	-4.492	0	40	CAAB	
CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc(N)nc3=O)[C@@H]2O1	5437873	JPOUCJFPOOJFME-OSMVPFSASA-N	284.272	-1.370	0	40	CAAB	
O=C(CCN1C(=O)CCC1=O)NCCN1CCOCC1	61476310	SPIFVEFTGOQWMP-UHFFFAOYSA-N	283.328	-1.026	0	40	CAAB	
CCc1c(O)c(=O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3847034	TWPCYGOMAMBJOR-ZDDJMSTPSA-N	271.269	-1.272	0	40	CAAB	
COCCN(CC(N)=O)S(=O)(=O)c1cnn(C)c1	58267474	CFVRBCNJDIAMBO-UHFFFAOYSA-N	276.318	-1.458	0	40	CAAB	
CN(CC(=O)NCCN1CCOCC1)S(C)(=O)=O	22606696	OXKDPBMXYHLPCJ-UHFFFAOYSA-N	279.362	-1.674	0	40	CAAB	
COC(=O)Cc1nc2c(=O)nc(N)nc-2[nH]c1O	17012990	IUILKCGIYBLIRQ-UHFFFAOYSA-N	251.202	-1.332	0	40	CAAB	
CCCNC(=O)CN1CCN(CC(=O)NC(=O)NC)CC1	23251576	JBJGOYZKKSXMQN-UHFFFAOYSA-N	299.375	-1.414	0	40	CAAB	
CCN1CCN(C(=O)N[C@@H](C(=O)O)[C@H](C)O)C(=O)C1=O	39329091	ZHSHILPNZJXHGF-NKWVEPMBSA-N	287.272	-1.779	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(CS(=O)C[C@@]516)[C@H]2[C@H]43	104284256	CTUIVMUDMWINMG-UQYMGZRHSA-N	291.332	-1.301	0	40	CAAB	
C[C@H](N)C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	199775419	FZMAYOQEOFYVTL-LRSZDJBLSA-N	251.235	-3.479	0	40	CAAB	
CC(=O)N1CCN(C(=O)c2ccn(C)n2)C[C@@H](C(N)=O)C1	257331997	XVGODEQDAXVCRG-JTQLQIEISA-N	293.327	-1.174	0	40	CAAB	
Nc1nnnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4880095	JNGWKCBNKZBPLB-FULWYAMNSA-N	268.233	-2.585	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(C)C	12771662	CSHJQINNMOQHDM-NZHYYXIDSA-N	263.290	-1.645	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O	21982895	HBUBKKRHXORPQB-KHLHZJAASA-N	285.235	-1.841	0	40	CAAB	
CNC(=S)NN[C@]1(CO)O[C@H](CO)[C@H](O)[C@H]1O	253568947	LVXFASFUAPXXSA-BYPJNBLXSA-N	267.307	-3.614	0	40	CAAB	
CC1(C)CNC(=O)[C@H]1NS(=O)(=O)N1CCOCC1	585094113	BUTRTCHLDPVGQD-MRVPVSSYSA-N	277.346	-1.322	0	40	CAAB	
NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	4899811	ILAITOFTZJRIFJ-WDSKDSINSA-N	257.246	-1.900	0	40	CAAB	endogenous,in-man
Cc1ccc(=O)n(CC(=O)N2CCO[C@](C)(C(N)=O)C2)n1	257273021	NEXLYZJQHXZJPM-ZDUSSCGKSA-N	294.311	-1.345	0	40	CAAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cn1cnnn1	643586293	VURZFSMXXDMMIK-KKZNHRDASA-N	285.304	-1.440	0	40	CAAB	
O=C(NCCO)OCCOCCOC(=O)NCCO	4802653	CESPSFZCPZOJFM-UHFFFAOYSA-N	280.277	-1.560	0	40	CAAB	
O=C(O)CNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	21953462	QEBJKTLEAKWULF-RXMQYKEDSA-N	257.289	-1.823	0	40	CAAB	
CC(=O)N1CCN(CC2(O)CCOCC2)C[C@@H](C(N)=O)C1	2037846142	QQGBURDZTGJIPV-GFCCVEGCSA-N	299.371	-1.207	0	40	CAAB	
OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	338040	BJRNKVDFDLYUGJ-KNZXXDILSA-N	272.253	-1.429	0	40	CAAB	biogenic,in-man
C[n+]1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21	4714975	SYPRQIWERSQQNL-WDHZHIADSA-O	299.263	-3.546	0	40	CAAB	in-vitro
O=C(Nc1ccncc1)C(=O)N(CCO)CCO	13692202	OZXAZSHRKOBNHD-UHFFFAOYSA-N	253.258	-1.167	0	40	CAAB	
C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)O	19978619	WXJOOYINFFPNME-NTSWFWBYSA-N	250.276	-1.054	0	40	CAAB	
O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	35976710	HXXFSFRBOHSIMQ-FDROIEKHSA-N	260.135	-3.104	0	40	CAAB	biogenic,in-vitro
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)CCC(=O)O)C1	257265588	LZHMQOXMGKSZJB-SNVBAGLBSA-N	299.327	-1.096	0	40	CAAB	
COc1nc(OC)nc(N2CC(N3CCNC(=O)C3)C2)n1	1149476954	YNPOKUNWCZDSGE-UHFFFAOYSA-N	294.315	-1.491	0	40	CAAB	
N=c1ccn(C[C@H]2OC[C@@H](N)[C@H](O)[C@@H]2O)c(O)n1	2037978052	QGNCJOIDASFAPQ-MTSNSDSCSA-N	256.262	-2.484	0	40	CAAB	
OCC(CO)N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	21986086	FZNCGRZWXLXZSZ-LOLPMWEVSA-N	267.278	-4.492	0	40	CAAB	in-vitro
COC[C@H](C)N(C)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	58210178	QPNUYFINRARAPK-QMMMGPOBSA-N	298.343	-1.184	0	40	CAAB	
O=C(NCCN1CCC(O)CC1)C(=O)NC1CC1	206609135	QOOJDHCKKBHWAC-UHFFFAOYSA-N	255.318	-1.162	0	40	CAAB	
CCC(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O	217350961	JOOSWTGGKWFSFT-SFYZADRCSA-N	251.304	-1.625	0	40	CAAB	
O=P(O)(O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	1532857	NBSCHQHZLSJFNQ-SXUWKVJYSA-N	260.135	-3.104	0	40	CAAB	
N=C(N)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O	2031846	MDZOVMQPWWHQBB-QMMMGPOBSA-N	286.313	-1.099	0	40	CAAB	
Nc1ncnc2c1nc1n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O1	4338327	MQMVTEZRMYGLFD-GFRUICAKSA-N	265.229	-1.580	0	40	CAAB	
CN1C(=O)[C@H]2NC(N3CCNCC3)=N[C@H]2N(C)C1=O	17043853	SMEIQGHUCPOYCH-YUMQZZPRSA-N	266.305	-1.931	0	40	CAAB	
NC[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@H](O)[C@H](O)[C@H]1O	585283607	AXEDXABWZGSXBP-OEZYJKACSA-N	276.289	-3.346	0	40	CAAB	
OC[C@@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	1081065	NEZJDVYDSZTRFS-MTVMDMGHSA-N	256.254	-1.135	0	40	CAAB	
O=c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1	4521967	TVCBDTCUOVDLNZ-CDGOZMSNSA-N	261.259	-2.088	0	40	CAAB	
O=C1O[C@@H]2[C@H](O[C@@H](CO)[C@H]2O)n2c1cc(=O)[nH]c2=O	5159202	NQLFWVHDDXGECI-UCVXFZOQSA-N	270.197	-2.674	0	40	CAAB	
C[C@]1(NC(=O)N(CCO)CCO)CCS(=O)(=O)C1	5677053	XIQKMUGOSGFXFN-JTQLQIEISA-N	280.346	-1.440	0	40	CAAB	
CCOc1ccnc2c1c(=O)n(CC(N)=O)c(=O)n2C	9571834	OCZNXLFNUUQPSV-UHFFFAOYSA-N	278.268	-1.021	0	40	CAAB	
CCS(=O)(=O)N1CCN(C(=O)[C@H]2COCCO2)CC1	52051247	LTPPBGIQKMCBFH-SNVBAGLBSA-N	292.357	-1.104	0	40	CAAB	
COC[C@H]1C[C@@H](NC(=O)c2cncnc2)[C@H](O)[C@@H]1O	225508172	ISOABEXLNVDJCU-WKJUBOCMSA-N	267.285	-1.037	0	40	CAAB	biogenic,in-vitro
CC(=O)N[C@@H]1CN(C(=O)Cn2cccn2)C[C@H]1O	257215217	CPEGEXQNCFHMJV-NXEZZACHSA-N	252.274	-1.409	0	40	CAAB	
Nc1nc(C=O)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5487106	BYSBRXNVNZVSLD-UYMRUIBKSA-N	295.255	-2.168	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	6119283	NYHBQMYGNKIUIF-FTWQFJAYSA-N	283.244	-2.687	0	40	CAAB	biogenic,in-vitro
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)C2(F)F)c(=O)n1	17175898	SDUQYLNIPVEERB-UBKIQSJTSA-N	263.200	-1.289	0	40	CAAB	in-vitro
Cn1[nH]c(=O)nc1SCc1cc(=O)n(C)c(=O)n1C	32809268	VXBOQWXJBQETNK-UHFFFAOYSA-N	283.313	-1.202	0	40	CAAB	
Nc1ncnc2ncn(C[C@H]3OC[C@@H](N)[C@H](O)[C@@H]3O)c12	2037978086	XUVRFLNTTPWHMR-MTSNSDSCSA-N	280.288	-2.144	0	40	CAAB	
Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)[N+]=2[O-]	57218102	OCLBXSLANCGXPP-UHFFFAOYSA-N	264.285	-1.634	0	40	CAAB	
O=C(O)/C=C/c1cn([C@@H]2OC[C@H](CO)[C@@H]2O)c(=O)[nH]c1=O	169802803	OKZXFIFRXLDNKI-KRZIGKIVSA-N	298.251	-1.867	0	40	CAAB	
O=c1c2c(ncn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)no[n+]2[O-]	226348957	JICWZYLSTGHGRC-GFRUICAKSA-N	286.200	-3.371	0	40	CAAB	
Cn1nnc2c1ccc(=O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	245240081	OBWBCADBEBHLQC-DYUFWOLASA-N	282.256	-2.259	0	40	CAAB	
COc1nc(CNC(=O)c2cn(C)nn2)nc(OC)n1	575604111	QUDMBSFEFZRSQL-UHFFFAOYSA-N	279.260	-1.053	0	40	CAAB	
NC(=O)c1ncn([C]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O	1560410127	VDVKDLQYVWFTCS-UYFOZJQFSA-N	258.210	-2.862	0	40	CAAB	
Nc1nonc1-n1nnc(C(=O)O)c1CN1CCOCC1	967416	DCJOKCMKVZQYQZ-UHFFFAOYSA-N	295.259	-1.237	0	40	CAAB	
OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	3869521	BJRNKVDFDLYUGJ-MTVMDMGHSA-N	272.253	-1.429	0	40	CAAB	biogenic,in-man
CCn1nnc2c(=O)n(CC(=O)NCCOC)cnc21	13531548	PYRPOACKOIILGU-UHFFFAOYSA-N	280.288	-1.230	0	40	CAAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)Cn2cc(C)nn2)[C@@H]1O	585286249	KAKHQLMBRQSMGY-FOGDFJRCSA-N	284.316	-1.180	0	40	CAAB	
CC1=CC(=O)N(CCNC(=O)[C@H]2CCCNC2=O)C1=O	77365	PEFDFIMRLJGMSV-VIFPVBQESA-N	279.296	-1.056	0	40	CAAB	
O=c1ccc2n[nH]nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3852531	NEJMHPHGOOTALN-MUNAIBHASA-N	268.229	-2.269	0	40	CAAB	
Cc1c(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	4990784	CUJCOVAXFZKIAJ-PYHGXSLLSA-N	272.257	-2.235	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCO	29408287	SORQWSCHVYGEPE-DJLDLDEBSA-N	272.257	-2.288	0	40	CAAB	in-vitro
CC[C@@H](O)CN1CCN(C(=O)[C@@H](C)NC(N)=O)CC1	71881151	FIBYTTAHEOWWNV-NXEZZACHSA-N	272.349	-1.042	0	40	CAAB	
C[C@]1(O)[C@H](O)[C@H](CO)O[C@H]1n1ccc(N)nc1=O	100984438	PPUDLEUZKVJXSZ-MUNAIBHASA-N	257.246	-2.173	0	40	CAAB	biogenic
CN(C)CCNc1c(NCCN2CCNCC2)c(=O)c1=O	101696206	HKSSHIQIACVJCW-UHFFFAOYSA-N	295.387	-1.427	0	40	CAAB	
Cc1nccn1CCC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585284307	HCJSVXGXPZNDAN-FOGDFJRCSA-N	269.301	-1.182	0	40	CAAB	
Nc1nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncccc12	3852650	OANMEFBTIUXIMC-PRKAOEEVSA-N	266.257	-1.375	0	40	CAAB	
NS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1	4218819	WYOUPZPPNNATEL-UHFFFAOYSA-N	294.310	-1.303	0	40	CAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4403709	VMAMIMWJAKTQSM-MREPKMFUSA-N	256.207	-4.771	0	40	CAAB	
Nc1nc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1	4879139	ZUTSIPKQKRZENB-HAVMAKPUSA-N	283.244	-2.687	0	40	CAAB	
CN[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	5833725	LDZKBUFNIZADPS-CIUDSAMLSA-N	255.274	-1.287	0	40	CAAB	
COC(=O)[C@H](CON)C(=O)NC(=O)[C@@H](N)CON	1708930	KZVNRGHRVQFOQV-UHNVWZDZSA-N	264.238	-3.474	0	40	CAAB	
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C]2O)c1N	1560411661	KXCALGDVECXCIS-IDGQQZLNSA-N	257.226	-2.281	0	40	CAAB	
Cn1nnc2c1ccc(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3852659	OBWBCADBEBHLQC-GTQWGBSQSA-N	282.256	-2.259	0	40	CAAB	
CCO[C@@H](SCC)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4692598	UQLBXEWMASGGTD-VFCFLDTKSA-N	270.347	-1.462	0	40	CAAB	
O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1CCN1CCOCC1	19626523	NYOJYEVWVZGKJK-QWRGUYRKSA-N	288.369	-1.036	0	40	CAAB	
OCC(CO)N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	21986090	FZNCGRZWXLXZSZ-GENCIFFESA-N	267.278	-4.492	0	40	CAAB	in-vitro
NCC(=O)N1CCOC[C@@]2(Cc3c(N)nc(N)nc3O2)C1	257291809	QIRSSANJIKLKKX-GFCCVEGCSA-N	294.315	-1.868	0	40	CAAB	
NCCCC[C@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)O	1589376	CZVQSYNVUHAILZ-ZJUUUORDSA-N	283.332	-1.022	0	40	CAAB	endogenous,in-man
Nc1ncnc2c1ncn2CCOC[C@H](O)CO	5594650	AZYCBVRONBHTGO-SSDOTTSWSA-N	253.262	-1.222	0	40	CAAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)N(C)C)CCO1	72379279	PXAKAUKKBSTNPC-VIFPVBQESA-N	265.335	-1.370	0	40	CAAB	
Cc1cc(O)cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	253598168	YTXIGTCAQNODGD-IEECTRCBSA-N	286.280	-1.121	0	40	CAAB	
CNc1cc(N2CCC[C@@](O)(CNC(=O)CN)C2)ncn1	257316110	VEDTUVBEUVKCLZ-CYBMUJFWSA-N	294.359	-1.076	0	40	CAAB	
CNc1cc(N2CCC[C@](O)(CNC(=O)CN)C2)ncn1	257316111	VEDTUVBEUVKCLZ-ZDUSSCGKSA-N	294.359	-1.076	0	40	CAAB	
CC(=O)N1CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C1	257332618	XYAUOCDYVCJAEM-SNVBAGLBSA-N	291.373	-1.186	0	40	CAAB	
O=S1(=O)CC=C(NC(=S)N(CCO)CCO)C1	3866170	LEOGOKGAUFLTOJ-UHFFFAOYSA-N	280.371	-1.540	0	40	CAAB	
CS(=O)(=O)N(CCO)CCN1CCOCC1	76656773	ZPRUURUMCONHCS-UHFFFAOYSA-N	252.336	-1.428	0	40	CAAB	
C[C@H](O)C(=O)NCCC[C@H](NC(=O)[C@H](C)O)C(=O)O	247903468	BNYPLFCTHFPFQZ-FXQIFTODSA-N	276.289	-1.786	0	40	CAAB	
COCCC(=O)N1C[C@@H](O)[C@H](N2CCN(C(C)=O)CC2)C1	257306835	SWEYVHFIALRNMD-CHWSQXEVSA-N	299.371	-1.241	0	40	CAAB	
NNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1621560	XMRQUQWRGIIBTK-HFXAWCPLSA-N	297.275	-2.694	0	40	CAAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OC(C)(C)C	4275834	PXQDIFJAITZUPX-UNQZSWDGSA-N	277.317	-1.255	0	40	CAAB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2N)c(=O)[nH]c1=O	4962988	CABJGXNRAVHXCN-XWIWCORWSA-N	287.272	-3.216	0	40	CAAB	
CC1(C)C[C@@]2(CCO1)NNC(=O)[C@@H]1C(=O)NNC(=O)[C@H]12	5024945	UHHCYTWNOWQKGX-DJOAAKCGSA-N	282.300	-1.658	0	40	CAAB	
Cn1ncc2c(=O)[nH]c(CN3CCO[C@@H](C(N)=O)C3)nc21	51131861	RHTVUKIPGZIDLX-MRVPVSSYSA-N	292.299	-1.657	0	40	CAAB	
CC(C)NC(=O)NC[C@H]1OC[C@@H](NC2COC2)[C@@H]1O	77265445	DEZYQZZUPCLADY-MXWKQRLJSA-N	273.333	-1.189	0	40	CAAB	biogenic,in-vitro
O=c1[nH]c(=O)n([C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc1F	103004833	IXJSKGVGPNZCGA-VUBPFVNUSA-N	262.193	-2.713	0	40	CAAB	
CCOc1nc(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC	1987974911	NZNRDRCBHUXJKX-QCNRFFRDSA-N	286.284	-1.092	0	40	CAAB	
COc1ncc(CN[C@@H](CC(N)=O)C(=O)O)cn1	218764912	PSGSGGPYJJCBTN-ZETCQYMHSA-N	254.246	-1.097	0	40	CAAB	
NC(=O)C(CCCCC(C(N)=O)C(N)=O)C(N)=O	1692819	OWYAYTPQSAOONA-UHFFFAOYSA-N	258.278	-2.280	0	40	CAAB	
O=C1N[C@H](N2CCNC2=O)[C@@H](N2CCNC2=O)N1	4593526	ADEWVZJNYQYJTL-PHDIDXHHSA-N	254.250	-1.998	0	40	CAAB	
CN1CCC(N[C@@H](Cn2ccc(=O)[nH]c2=O)C(=O)O)CC1	67896249	KWBJCKCMGCIRBF-JTQLQIEISA-N	296.327	-1.326	0	40	CAAB	biogenic,in-vitro
CC(C)(C)c1nnc(N[C@H](CC(=O)O)C(=O)O)n(N)c1=O	226822851	OQXYPXHNPKKRCB-RXMQYKEDSA-N	299.287	-1.011	0	40	CAAB	
COC(=O)C(OC)(OC)[C@H]1OC(=O)C(OC)(OC)[C@H]1O	340853	SDQXHKMSOMMCMB-BQBZGAKWSA-N	294.256	-1.576	0	40	CAAB	
Nc1nc(N)c2nc(C(=O)O)c(C(=O)O)nc2n1	1600855	WWGSSZBJZIWHAE-UHFFFAOYSA-N	250.174	-1.019	0	40	CAAB	
NS(=O)(=O)c1ccc(NC(=O)Cn2cnnn2)cc1	2738354	FCYSQZRUPZOKRI-UHFFFAOYSA-N	282.285	-1.041	0	40	CAAB	
NCCS(=O)(=O)N1CCN(c2ncccn2)CC1	11755728	LBPJWEFPLQGVDV-UHFFFAOYSA-N	271.346	-1.113	0	40	CAAB	
O=C(C[C@H]1NC(=O)NC1=O)NCCCn1cccn1	52518585	NWRQFVTZPAOGRV-MRVPVSSYSA-N	265.273	-1.013	0	40	CAAB	
NC(=O)[C@H]1COCCN1CC(=O)NCC(F)(F)F	92229520	ZIGXPYNJMLISCJ-ZCFIWIBFSA-N	269.223	-1.149	0	40	CAAB	
NS(=O)(=O)c1ccc(-n2nnc(CO)c2CO)cc1	1724145	ZZFUORJJZYQLOT-UHFFFAOYSA-N	284.297	-1.101	0	40	CAAB	
CC(=O)N1CCN(S(=O)(=O)N(C)C)C[C@@H](C(N)=O)C1	257303931	SJIJKTRCMSYXDW-VIFPVBQESA-N	292.361	-1.942	0	40	CAAB	
Cn1cnc2c1c(=O)n(C[C@@H](O)CO)c(=O)n2C	369431	RRBSZTYIWIHPST-ZCFIWIBFSA-N	254.246	-2.213	0	40	CAAB	in-vitro
CN1N=C(C2=NN(C)C(=O)N(C)N2)NN(C)C1=O	1580064	JONQIEJYGSWSCQ-UHFFFAOYSA-N	254.254	-1.383	0	40	CAAB	
NCCNc1nc(NCCN)nc(N(CCN)CCN)n1	1698695	IPRYMDXMUSSBKM-UHFFFAOYSA-N	298.399	-2.663	0	40	CAAB	
OC[C@@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@@H](O)[C@@H]1O	3872482	LRPBXXZUPUBCAP-UKHPNBTGSA-N	291.267	-1.310	0	40	CAAB	
Nc1ncnc2c1cnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4823616	BIGZBYVPTZEYRU-HEZDBXPZSA-N	267.245	-1.980	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	6069517	GBBJCSTXCAQSSJ-JXOAFFINSA-N	260.221	-1.566	0	40	CAAB	in-vitro
O=S1(=O)CC[C@H](S(=O)(=O)N2CCNCC2)C1	21953461	OCYAOFVOHFQNOR-QMMMGPOBSA-N	268.360	-1.592	0	40	CAAB	in-vitro
CNC(=O)NC(=O)[C@@H](C)OC(=O)CN1CSCC1=O	22504587	NFAMHTUAXZGZGR-ZCFIWIBFSA-N	289.313	-1.093	0	40	CAAB	
O=C(O)[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	34148647	SPTXZDAXCOTKFR-QUARPLMYSA-N	269.253	-1.009	0	40	CAAB	in-vitro
O=C(O)[C@@H]1C[C@H](O)CN1Cc1oc(CO)cc(=O)c1O	72324756	COAUTESHCSVLLT-XPUUQOCRSA-N	285.252	-1.143	0	40	CAAB	biogenic
O=S(=O)(O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O	1532837	PRDZVHCOEWJPOB-RUTHBDMASA-N	259.236	-3.821	0	40	CAAB	
NC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O	2522620	GSMPSRPMQQDRIB-WHFBIAKZSA-N	261.234	-2.377	0	40	CAAB	endogenous,in-man
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1O	4808156	QXDXBKZJFLRLCM-GCJQMDKQSA-N	260.202	-3.146	0	40	CAAB	
CNCCc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cn1	4963200	OEKQERNSGNPOQB-KQSJRHEJSA-N	287.316	-2.383	0	40	CAAB	
COC(=O)C[C@H](NCCN1CCOCC1)C(=O)O	19201992	WQOIRXWJUMJKLI-VIFPVBQESA-N	260.290	-1.076	0	40	CAAB	
COC[C@H]1C[C@@H](NC(=O)c2cnccn2)[C@H](O)[C@@H]1O	225507361	DZOVKUKJCLXZRF-OYBPUVFXSA-N	267.285	-1.037	0	40	CAAB	biogenic,in-vitro
CNC(=O)[C@H]1CN(C(=O)Cn2cccn2)CCN1	257225738	FHOJLDIDFHMNCJ-SECBINFHSA-N	251.290	-1.571	0	40	CAAB	
CNC(=O)[C@@]1(C)CN(C(=O)CNS(C)(=O)=O)CCO1	257226535	FLASWSGEQXJCLN-SNVBAGLBSA-N	293.345	-2.101	0	40	CAAB	
Nc1ncnc2[nH]c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	5011818	DUOYPXBTHOYYFD-UISOVIGQSA-N	267.245	-1.911	0	40	CAAB	
Cn1cnc2c([nH]c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=N	5082171	TTWCJHXENGCVEX-WDHZHIADSA-N	297.271	-2.846	0	40	CAAB	
CS(=O)(=O)N1CCC(NC(=O)[C@@H]2CCC(=O)N2)CC1	74887985	NRGCOZLCGQXORT-VIFPVBQESA-N	289.357	-1.195	0	40	CAAB	
CCOC(=O)NCCN[C@H]1CS(=O)(=O)C[C@H]1O	217364733	IZHBPYWCYZJECT-JGVFFNPUSA-N	266.319	-1.520	0	40	CAAB	
N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	1731773	FYYSIASRLDJUNP-UHNVWZDZSA-N	262.218	-1.777	0	40	CAAB	endogenous,in-man
N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	1731774	FYYSIASRLDJUNP-CRCLSJGQSA-N	262.218	-1.777	0	40	CAAB	endogenous,in-man
Nc1nc(=O)[nH]c2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4018122	MIKUYHXYGGJMLM-HFXAWCPLSA-N	283.244	-2.687	0	40	CAAB	in-vitro
CC(=O)NCC(=O)N1CCC[C@H](CNS(C)(=O)=O)C1	44955670	AYYSXEKHTFKDRD-SNVBAGLBSA-N	291.373	-1.090	0	40	CAAB	
NC[C@H]1OC[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	2037977001	ZVTTXJVOKJXVPF-MTSNSDSCSA-N	280.288	-1.971	0	40	CAAB	
Cn1c(N)c(C(=O)CSC2=NCCN2)c(=O)n(C)c1=O	3264545	JEOODQYDMQHYAL-UHFFFAOYSA-N	297.340	-1.459	0	40	CAAB	
Cn1cnnc1C1CN(S(=O)(=O)N2CCOCC2)C1	72368862	QRGPJRJYHNGVKF-UHFFFAOYSA-N	287.345	-1.209	0	40	CAAB	
COCC(=O)NC[C@@]1(O)COCCN(CCC(N)=O)C1	257281069	ONLYWRRZWGNYNS-LBPRGKRZSA-N	289.332	-2.312	0	40	CAAB	
CC(=O)N1CCN(C[C@@H]2OC[C@H](N(C)C)[C@H]2O)CC1	514289088	NSBDEJMZEHFHNK-RWMBFGLXSA-N	271.361	-1.160	0	40	CAAB	biogenic,in-vitro
CNc1ncc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cn1	585286014	HJKIVLAXFAAJOT-MXWKQRLJSA-N	296.327	-0.635	0	40	CAAB	
N[C@H]1[C@@H](N2C=N[C@@H]3C(=O)NC(=O)N=C32)O[C@@H](CO)[C@@H]1O	1569989258	CBLBFVUOGPBHNZ-QYCXHLODSA-N	283.244	-3.247	0	40	CAAB	
CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	19912235	RESRFQPNDIJCGH-SECBINFHSA-N	282.387	-1.249	0	40	CAAB	
N=C(N)NCCO[S@@](=O)(=S)CCNC(=N)N	1569986094	XMKHLFBWEQIFDC-MRXNPFEDSA-N	268.368	-2.370	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](N)[C@@H]1O	2041350	RYSMHWILUNYBFW-RTFUTRHMSA-N	294.315	-1.530	0	40	CAAB	
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	11616448	FZNCGRZWXLXZSZ-SVSWQMSJSA-N	267.278	-4.492	0	40	CAAB	in-vitro
CN(C)[C@H]1CS(=O)(=O)[C@@H]1C1CS(=O)(=O)C1	31716421	DXMIRQBFUJJVRM-JGVFFNPUSA-N	253.345	-1.242	0	40	CAAB	
CC(=O)NCC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257281442	OPEXWXIUOPYNDB-NQBHXWOUSA-N	285.344	-1.537	0	40	CAAB	
CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	408723536	YRMGTOSCGKTILH-BDVNFPICSA-N	251.308	-2.634	0	40	CAAB	
CNc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[nH]nc12	5502740	JRRNRCMIBCSOIH-FZFGYESDSA-N	281.272	-1.451	0	40	CAAB	
Nc1ncnc2c1ncn2C[C@H](O)CN(CCO)CCO	5594654	JYQIDAFPZZVSRL-SECBINFHSA-N	296.331	-1.944	0	40	CAAB	
CC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO	12232236	MGQNHPUSNPUVTK-ZETCQYMHSA-N	297.315	-1.403	0	40	CAAB	
Nc1nccc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	22055434	DBZQFUNLCALWDY-QSKNDCFUSA-N	266.257	-1.375	0	40	CAAB	
CCOC(=O)[C@]12CNC(=O)[C@](C(=O)OCC)(CNC1=O)C2	188125	HGDSPYPCTVZIRG-CHWSQXEVSA-N	298.295	-1.265	0	40	CAAB	
CCOC(=O)[C@H]1NC(=O)[C@@H](C(=O)OCC)NC1=O	1582198	PWTPLIFAJMWEDJ-WDSKDSINSA-N	258.230	-1.904	0	40	CAAB	
CN(CSCCO)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4792231	PQSCCQVRQMPQGW-QCLAVDOMSA-N	285.362	-2.963	0	40	CAAB	
NNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4824491	XMRQUQWRGIIBTK-FULWYAMNSA-N	297.275	-2.694	0	40	CAAB	
O=c1nc(NC2CC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5496498	UTWMGUDBBDLFSP-CDEVMZEPSA-N	283.284	-1.571	0	40	CAAB	
Nc1cc(O)nc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	8627909	IAWBRLLEDFEHGP-UBUIYCMKSA-N	275.286	-1.705	0	40	CAAB	
CN1C(=O)N(C)[C@H](NNC(=N)N)[C@@H]1NNC(=N)N	8817794	SCGQBRLKIMAQBJ-ZXZARUISSA-N	258.290	-3.389	0	40	CAAB	
CS(=O)(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514288421	DUXDBPQKKBZNJM-LPEHRKFASA-N	280.346	-2.004	0	40	CAAB	biogenic,in-vitro
O=S(=O)(O)[C@H](O)CC[C@@H](O)S(=O)(=O)O	4284463	SBHPIPPMYYFSHJ-IMJSIDKUSA-N	250.250	-1.821	0	40	CAAB	
COC(=O)C1=C(C)N(NC(N)=O)[C@](C)(O)[C@@]12CCOC2=O	5757523	LCRYSXFUVYHJIP-NEPJUHHUSA-N	299.283	-1.026	0	40	CAAB	
COCCNc1c(N2CCN(C=O)CC2)c(=O)c1=O	101690561	TWZOWUCBHUFYOZ-UHFFFAOYSA-N	267.285	-1.381	0	40	CAAB	
Nc1nc2c(ccn2[C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	169492689	PFCLMNDDPTZJHQ-PRJMDXOYSA-N	266.257	-1.053	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H]1O	4513750	IBYWUFHJUDTSOC-VODXULPGSA-N	281.228	-1.888	0	40	CAAB	in-vitro
C[C@H](O)CNC(=O)C(=O)NCCN1CCOCC1	38717969	NHVNPKOJJSUYKX-VIFPVBQESA-N	259.306	-2.068	0	40	CAAB	
NC(=O)c1cccc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	5811917	WIYQAQIDVXSPMY-ZDCRXTMVSA-N	253.254	-1.061	0	40	CAAB	
COC[C@@H](O)CN(C)S(=O)(=O)N(C)CCC(=O)OC	88771691	CTBCPADLYONRPN-VIFPVBQESA-N	298.361	-1.335	0	40	CAAB	
O=S1(=O)CC[C@H](NN[C@H]2CCS(=O)(=O)C2)C1	95620095	LABKHPMPKSIBMF-YUMQZZPRSA-N	268.360	-1.545	0	40	CAAB	
NC(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O	1726604	KQXDPAZRHNALFS-UHFFFAOYSA-N	261.237	-1.116	0	40	CAAB	
OC[C@H]1O[C@H](Nc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	4042354	HQAGAMCTXDPMTR-GCHJQGSQSA-N	271.269	-1.396	0	40	CAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]1O	4530895	VWNKBCLRMDAUFW-WRYZSIRCSA-N	297.307	-1.130	0	40	CAAB	
CO[C@@H]1[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@H]1O	4556823	RFCQJGFZUQFYRF-VHKYIWFCSA-N	257.246	-1.909	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O	17328339	QXDXBKZJFLRLCM-MNCSTQPFSA-N	260.202	-3.146	0	40	CAAB	
Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33830670	YGSIRXHFAUFUEJ-GPTQDWHKSA-N	288.252	-1.873	0	40	CAAB	biogenic,in-vitro
O=c1[nH]c(O)ncc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21	36265598	HYCRFOADOPONOI-NKWVEPMBSA-N	286.313	-1.542	0	40	CAAB	
NC(=O)CN1CCO[C@@H](C(=O)N2CCOCC2)C1	1889102327	RCYSNEIWYIOOEP-SECBINFHSA-N	257.290	-1.969	0	40	CAAB	
NC(=O)C1=NN2C(=NS(=O)(=O)c3ccccc32)N1	68589863	CAXSVUQQTIYNAM-UHFFFAOYSA-N	265.254	-1.047	0	40	CAAB	
O=C1CCN([C@H]2O[C@@H](CO)[C@H](O)C2(F)F)C(=O)N1	98177450	VQSLORATCUBFCL-QTSITTDLSA-N	266.200	-1.358	0	40	CAAB	
CC(=O)NC[C@]1(O)COCCN(C(=O)c2cc[nH]n2)C1	257331309	XSHVAFNAXCWSST-GFCCVEGCSA-N	282.300	-1.251	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N	604219894	YTSYZHOQAHCJCN-AYQXTPAHSA-N	284.251	-1.875	0	40	CAAB	in-vitro
O=C1c2ccccc2[C@]2(O)Nc3[nH]c(=O)[nH]c(=O)c3[C@]12O	351017	SHOWDRCJBCGVQW-QWHCGFSZSA-N	287.231	-1.282	0	40	CAAB	biogenic
CN(C)C1=c2c(=O)n(C)c(=O)n(C)c2=N[C@H]2C=CC=CN12	31771774	WNTMIDUCIYOJNT-SECBINFHSA-N	287.323	-1.944	0	40	CAAB	
CCOC(=O)NC(=O)c1cn(CC(=O)O)c(=O)[nH]c1=O	36644193	DMNXKYJHJHEPDS-UHFFFAOYSA-N	285.212	-1.493	0	40	CAAB	
CCOCC(=O)NCCN1CCN(S(C)(=O)=O)CC1	56907132	DJZATPMWKYFXMH-UHFFFAOYSA-N	293.389	-1.284	0	40	CAAB	
CNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]1O2	2055745690	UVYYHYJIORGSJF-DJLDLDEBSA-N	277.346	-1.372	0	40	CAAB	
COCCNC(=O)[C@@H]1C(=O)C(=O)N(CCOC)C1=O	1617440	FMAQPMNWWAHJRY-ZETCQYMHSA-N	272.257	-2.051	0	40	CAAB	
COC(=O)CCn1ccn(N2CCOCC2)c(=O)c1=O	1888921974	JRCTZIGBRNIPJL-UHFFFAOYSA-N	283.284	-1.459	0	40	CAAB	
Cn1c(N)c(S(=O)(=O)NC2CC2)c(=O)n(C)c1=O	85397278	MMTVOCSMIBQSDE-UHFFFAOYSA-N	274.302	-1.893	0	40	CAAB	
COCCC(=O)N1CCN(C(C)=O)C[C@@H]1C(N)=O	257333764	YCYGALDWVMVVCU-SECBINFHSA-N	257.290	-1.433	0	40	CAAB	
Cc1nc(N)c2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	4823954	GKGLSSGTVJAELC-YRCUVVFSSA-N	281.272	-1.672	0	40	CAAB	
CN(C)c1ncnc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	4963013	KRHLUPSOTIQTTH-YWZCALJYSA-N	295.299	-1.496	0	40	CAAB	
CN1C[C@@](O)([C@H](O)[C@H](O)[C@H](O)CO)SC1=S	5105949	PJYWOSZGVKJXLI-UNGCPHIMSA-N	269.344	-2.287	0	40	CAAB	
Nc1nc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1	26266343	ZUTSIPKQKRZENB-UUOKFMHZSA-N	283.244	-2.687	0	40	CAAB	
COCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)O	11693952	AFEQNUDYISNSOL-UHFFFAOYSA-N	297.271	-1.434	0	40	CAAB	
Cn1c(=O)ccn(CC(=O)NC[C@H]2CCCO2)c1=O	40513862	MMIGWQHIPSOABY-SECBINFHSA-N	267.285	-1.158	0	40	CAAB	
CC[C@H](C)NC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21	4270026	LUBLJNNKQRFOKK-GEVIPFJHSA-N	255.278	-1.109	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1S[C@@H](CO)[C@@H](O)[C@@H]1O	4822304	SIGIJBMOORTVPB-HUEBKHCJSA-N	283.313	-1.263	0	40	CAAB	
Cn1c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c21	4830734	ODRSPRQQKIUEIE-WDHZHIADSA-N	297.271	-2.676	0	40	CAAB	
O=C(Cn1[nH]c(=O)ccc1=O)NC[C@H]1CCCO1	89765122	KSDJLRRKGZLEQL-MRVPVSSYSA-N	253.258	-1.168	0	40	CAAB	
CCC(=O)N(CCO)CCN[C@H]1CCS(=O)(=O)C1	217346231	KVXUZJXNTRTLFA-JTQLQIEISA-N	278.374	-1.006	0	40	CAAB	
CNC(=O)[C@H]1CN(c2cncc(CN)n2)CCO1	257197873	LYSVHDMBBVTCDB-SECBINFHSA-N	251.290	-1.114	0	40	CAAB	
Oc1ncnc2[nH]c(=N[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@H]3O)[nH]c12	408723342	RUBHLKTWRMUHMG-BODNLALNSA-N	299.243	-3.350	0	40	CAAB	
Cc1csc(=O)n1CCC(=O)NC(C(N)=O)C(N)=O	32907445	KYTIMCSNTSZUNU-UHFFFAOYSA-N	286.313	-1.936	0	40	CAAB	
O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	106382985	OLZAGZCCJJBKNZ-NJMOYASZSA-N	284.264	-1.322	0	40	CAAB	
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O	4110714	KBOVRCICYVLPDN-RFZPGFLSSA-N	273.288	-2.286	0	40	CAAB	
NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	5104172	VHJIMUAZUXZDJV-IHBLQFBFSA-N	287.228	-2.749	0	40	CAAB	
CO[C@]1(C)CC[C@@]2(O)C(=O)O[C@H]3[C@@H](O)CO[C@]32O1	5664148	DTVTXEVTKOUGQT-PBYRXYTMSA-N	260.242	-1.097	0	40	CAAB	
C1CNCN2CNCCNCN(CN1)CNCCNC2	19324948	UUGRFRITTVBJHJ-UHFFFAOYSA-N	286.428	-3.100	0	40	CAAB	in-vitro
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2N)c(=O)[nH]1	71250605	ROPTVRLUGSPXNH-CQOARYKOSA-N	282.260	-2.720	0	40	CAAB	
CC(=O)N1CCN(CC[C@@H]2CC[C@H](O)[C@@H](C(N)=O)O2)CC1	72320662	VUYVCVQPGFZFKY-AVGNSLFASA-N	299.371	-1.066	0	40	CAAB	biogenic,in-vitro
CC(=O)NCC(=O)NC[C@@H]1COCc2c(C)nnn2C1	96199357	FFEUKKVAFYJVQW-JTQLQIEISA-N	281.316	-1.015	0	40	CAAB	
Cc1c(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cnn1C	643551256	SQKRSGXNCNYWAQ-WZRBSPASSA-N	283.328	-1.102	0	40	CAAB	
C[C@H](O)Cn1c(NC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	4318076	FEJFQZZMUZWKSO-RQJHMYQMSA-N	297.315	-1.403	0	40	CAAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O	5700880	GBIUCZZLPALXPP-UYXSQOIJSA-N	256.258	-1.126	0	40	CAAB	
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	2545091	BIRSGZKFKXLSJQ-KLVWXMOXSA-N	276.134	-3.376	0	40	CAAB	endogenous,in-vitro
CO[C@@H]1[C@H](CO)O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H]1O	83290873	ABXDBVMGRKZFRC-POYYFJLXSA-N	282.256	-1.615	0	40	CAAB	biogenic,in-vitro
CCc1c(O)c(=O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	245240809	TWPCYGOMAMBJOR-NUGNTBJXSA-N	271.269	-1.272	0	40	CAAB	
O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1cccnc1	247853409	IICUHEYBBXQUBK-JHMKVRFYSA-N	285.252	-2.575	0	40	CAAB	
NCCC(=O)N1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)C1	257304820	SNGGDQQPLHGTKJ-HTQZYQBOSA-N	291.315	-1.499	0	40	CAAB	
CO[C@@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	34283523	YHRRPHCORALGKQ-ODHVRURNSA-N	272.257	-1.889	0	40	CAAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc(=O)n(C)n2)CC1	85436800	VMVFIMIACQJEEM-SNVBAGLBSA-N	280.328	-1.081	0	40	CAAB	
O=C1C[C@@H](N2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)C(=O)N1	104185654	QVKZOVRBGVUMJV-HOGHBVSRSA-N	264.237	-1.436	0	40	CAAB	
O=S(=O)(O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	3869696	PRDZVHCOEWJPOB-FPRJBGLDSA-N	259.236	-3.821	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1Cl	4536409	NJCXGFKPQSFZIB-DSYKOEDSSA-N	262.649	-1.169	0	40	CAAB	
C[C@@H](OC(=O)CN1CSCC1=O)C(=O)NC(N)=O	22504597	MGVBRJNRFURSJE-RXMQYKEDSA-N	275.286	-1.354	0	40	CAAB	
O=C1CN(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CCN1	23418642	YWQWWNHVZUXCAW-NXEZZACHSA-N	291.307	-1.104	0	40	CAAB	
NC(=O)CN1c2ccccc2N(CC(N)=O)S1(=O)=O	58245960	JHPLCQYUWJZFEV-UHFFFAOYSA-N	284.297	-1.472	0	40	CAAB	
CS(=O)(=O)N1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1	75031090	SNEOZRJRHFPEHK-QMMMGPOBSA-N	275.330	-1.631	0	40	CAAB	
O=C1O[C@H]([C@@H](O)COP(=O)(O)O)C(O)=C1O	100085175	KIENGQUGHPTFGC-JLAZNSOCSA-N	256.103	-1.290	0	40	CAAB	in-vitro
O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	106404347	LGQKSQQRKHFMLI-MIMTVGKTSA-N	282.245	-4.119	0	40	CAAB	
CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1=O	256030665	RDAFFGGILMWUCR-DTWKUNHWSA-N	290.341	-1.775	0	40	CAAB	
CCS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N	2489306	FJFZGHKNZAAYRL-UHFFFAOYSA-N	289.317	-1.470	0	40	CAAB	
Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nsc12	5594787	YGFGQYZYMXRMTP-MGCRHUGZSA-N	284.297	-1.178	0	40	CAAB	in-vitro
CNC(=O)NC(=O)CN1CCN(C(=O)N(C)C)CC1	32923776	LLMHWIOGWSGDEA-UHFFFAOYSA-N	271.321	-1.259	0	40	CAAB	
O=C(Cn1ccc(=O)[nH]c1=O)N[C@H]1CCS(=O)(=O)C1	40476571	ZSFKGWIKPQAIKY-ZETCQYMHSA-N	287.297	-2.160	0	40	CAAB	
O=C(CN1C(=O)CNC1=O)N[C@@H]1CCc2nccn2C1	75572947	KMWRQOISDZOARL-MRVPVSSYSA-N	277.284	-1.134	0	40	CAAB	
COCC(=O)NC[C@H]1OC[C@@H](NCc2nccn2C)[C@@H]1O	77264155	AHAFPFQOPCUESA-BREBYQMCSA-N	298.343	-1.599	0	40	CAAB	biogenic,in-vitro
CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	85590372	JEQHVKBNRPNQDY-UTINFBMNSA-N	279.289	-2.671	0	40	CAAB	in-vitro
Cn1cccc(S(=O)(=O)N2CCNCC2)c1=O	96516508	FWZSXNBYHFDGOS-UHFFFAOYSA-N	257.315	-1.021	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(Cl)n2CC(N)=O	974762	AMKPGUXHHWYYRW-UHFFFAOYSA-N	257.637	-1.438	0	40	CAAB	biogenic
CO[C@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4822352	RYAFZRROCNNRFK-GIDNPQMSSA-N	281.272	-1.326	0	40	CAAB	
CN[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4830895	ZARAVIBCBGMNJG-MOQCAGKGSA-N	280.288	-1.753	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	2047403	OIRDTQYFTABQOQ-HUEBKHCJSA-N	267.245	-1.980	0	40	CAAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O	5291792	SSKIKIHFNHSINB-NBBQQVJHSA-N	286.244	-2.441	0	40	CAAB	
Cc1[nH]c(=O)[nH]c(=O)c1Cc1c(C)[nH]c(=O)[nH]c1=O	5697037	VRAHEFDBGWGXJE-UHFFFAOYSA-N	264.241	-1.353	0	40	CAAB	
CC(=O)NC[C@]1(O)CN(C(=O)c2ccnnc2)C[C@H]1O	257337214	YRXKTPKJOKUBLM-PWSUYJOCSA-N	280.284	-1.840	0	40	CAAB	
CN([C@H](CC(N)=O)C(=O)O)[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	1569992546	ICLQXQRDSXOTEM-KFIPIKSRSA-N	294.260	-3.994	0	40	CAAB	
Nn1c(S[C@H]2CCS(=O)(=O)C2)nncc1=O	217376871	DGSYOFFQTRRLNI-YFKPBYRVSA-N	262.316	-1.369	0	40	CAAB	
Cn1nnc2c1ccc(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3852656	OBWBCADBEBHLQC-YXYNTAJPSA-N	282.256	-2.259	0	40	CAAB	
NC(=O)C[C@@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)O	36870712	XPCBJRSETPYGNX-RNFRBKRXSA-N	292.313	-1.744	0	40	CAAB	
O=C(CC[C@H]1NC(=O)NC1=O)N[C@H]1CCS(=O)(=O)C1	53601281	UZYGEDLJBHSHFW-NKWVEPMBSA-N	289.313	-1.722	0	40	CAAB	
O=S(=O)(CCO)CC[C@H](O)S(=O)(=O)CCO	55167263	AWCMZLTVPIPWQK-SSDOTTSWSA-N	276.332	-2.491	0	40	CAAB	
Cc1nc(SCC(N)=O)c2c(=O)n(C)c(=O)n(C)c2n1	4138750	HLBIXGHXKCLTNW-UHFFFAOYSA-N	295.324	-1.087	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ccccc12	4990788	JUUDMKQEVVDVGD-MIZYBKAJSA-N	294.263	-1.699	0	40	CAAB	
O=C(C[C@H]1NC(=O)NC1=O)NCCNc1ncccn1	49094858	QBAVKNBVYDTPHD-SSDOTTSWSA-N	278.272	-1.397	0	40	CAAB	
CN1CCN(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	102206794	IJANTBBLMDERGZ-MMWGEVLESA-N	281.312	-1.081	0	40	CAAB	
COC(=O)/C=c1\sc2nc(=O)c(C)nn2c1=O	201453	NHMUHNAGUMWAQR-HYXAFXHYSA-N	253.239	-1.508	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@]1(CO)O[C@@H](CO)[C@H](O)[C@@H]1O	1530139	BNZYRKVSCLSXSJ-RYVZHVEOSA-N	297.271	-2.834	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	3869967	NYHBQMYGNKIUIF-PXMDKTAGSA-N	283.244	-2.687	0	40	CAAB	
O=C(Nc1ccc(O)cc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4692125	WRMWHTLOPXWIMR-ZNSHCXBVSA-N	287.268	-2.233	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4775803	PIYAXTGSPRHBFB-CRKDRTNXSA-N	267.245	-1.980	0	40	CAAB	
O[C@H]1[C@H](O)[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O	5494835	SOONKKMMJCQOLI-LSGFFFPISA-N	260.286	-1.112	0	40	CAAB	in-vitro
COCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	5997965	RSMISTTWWXJOOG-DJLDLDEBSA-N	272.257	-1.676	0	40	CAAB	
O=C(CN1CCNCC1)NCCN1CCOCC1	23292098	JDQREPAUYRHCSR-UHFFFAOYSA-N	256.350	-1.660	0	40	CAAB	
O=c1ccn([C@@H]2O[C@@]3(CO)CO[C@H]2[C@H]3O)c(=O)[nH]1	100410777	KNLNWXXWKDEEFW-WHQQTDPMSA-N	256.214	-2.444	0	40	CAAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)c3cocn3)C2)CN1C	248098724	ZIZIXULTFKELOM-JTQLQIEISA-N	294.311	-1.054	0	40	CAAB	
C[C@]1(C(=O)N2CCOCC2)CN(S(C)(=O)=O)CCO1	257207477	BHYHNIJQOWNCTF-LLVKDONJSA-N	292.357	-1.104	0	40	CAAB	
CC(=O)Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	4534019	NIDVTARKFBZMOT-JZKKDOLYSA-N	285.256	-2.187	0	40	CAAB	
Nc1c(-c2ncc[nH]2)ncn1C[C@H](O)[C@H](O)[C@H](O)CO	5386856	QEGRXSPYEWROGL-OOZYFLPDSA-N	283.288	-2.070	0	40	CAAB	
CNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)N(C)C	22014083	YNAWIKLBFPSCGO-MRVPVSSYSA-N	256.306	-1.005	0	40	CAAB	
Cc1noc(CNC(=O)CCn2ccc(=O)[nH]c2=O)n1	44226750	UQDUHFLFEWPGNU-UHFFFAOYSA-N	279.256	-1.065	0	40	CAAB	
CN1CCO[C@H](CNCc2cc(=O)n(C)c(=O)n2C)C1	72267882	JCKOCWKJPICKLI-LLVKDONJSA-N	282.344	-1.496	0	40	CAAB	
CCOC(=O)C(=CNS(N)(=O)=O)C(=O)OCC	100026260	MWFYTQSQUYDHQT-UHFFFAOYSA-N	266.275	-1.210	0	40	CAAB	
CN(C(=O)CCN1CCCC1=O)[C@@H]1COC[C@@H](O)[C@H]1O	585287054	RUKRLTCZTUBKOR-BREBYQMCSA-N	286.328	-1.422	0	40	CAAB	
N=C(N)NCCC[C@H](NC(=O)CNC(=O)CN)C(=O)O	1576188	HQRHFUYMGCHHJS-LURJTMIESA-N	288.308	-3.106	0	40	CAAB	
CN(C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4775248	XMSCDECDRDOLBN-LOLPMWEVSA-N	251.279	-2.636	0	40	CAAB	
OC[C@H]1O[C@@H](Nc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	5390832	HQAGAMCTXDPMTR-LDMBFOFVSA-N	271.269	-1.396	0	40	CAAB	
O=C(O)c1ncn2c(=O)c3c(C(=O)O)ncn3c(=O)c12	6161470	QLKMAJLWDKHCKY-UHFFFAOYSA-N	276.164	-1.463	0	40	CAAB	in-vitro
CCS(=O)(=O)N1CCN(C(=O)[C@@H]2COCCO2)CC1	52051246	LTPPBGIQKMCBFH-JTQLQIEISA-N	292.357	-1.104	0	40	CAAB	
C[C@H](NS(=O)(=O)N1CCOCC1)C(=O)N(C)C	58323379	AQCHKQFEINBTJS-QMMMGPOBSA-N	265.335	-1.370	0	40	CAAB	
C[C@@H](O)Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	4318072	FNTKPVCBAJZHEO-ZCFIWIBFSA-N	283.288	-1.792	0	40	CAAB	
N[C@H](C1SCCS1)[C@H](O)[C@H](O)[C@H](O)CO	5086087	PCIPSJRQDOUXBN-UCROKIRRSA-N	255.361	-1.805	0	40	CAAB	
NC(=O)NC(=O)Cn1nnn(-c2ccccc2)c1=O	15374057	MQEIGKPAHLFLRS-UHFFFAOYSA-N	262.229	-1.376	0	40	CAAB	
CCN1CCN(C(=O)N[C@@H](C(=O)O)[C@@H](C)O)C(=O)C1=O	39329087	ZHSHILPNZJXHGF-RNFRBKRXSA-N	287.272	-1.779	0	40	CAAB	
CCN1C(=O)[C@@H]2C(C(=O)c3cnccn3)=NN[C@H]2C1=O	101360407	XXNIDHGVGQBYHK-VXNVDRBHSA-N	273.252	-1.008	0	40	CAAB	
CC(=O)N[C@@H]1CN(C(=O)c2ccnn2C)C[C@H]1O	257230551	GCVLMKTWOFEWPG-PSASIEDQSA-N	252.274	-1.259	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1S[C@@H](CO)[C@@H](O)[C@@H]1O	4822305	SIGIJBMOORTVPB-PERBPWGJSA-N	283.313	-1.263	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	5082154	DKOBRNXETUUICC-NEEWWZBLSA-N	261.190	-4.164	0	40	CAAB	
C[C@H](O)[C@H]1O[C@@H](n2cnc3c(=O)nc[nH]c32)[C@@H](O)[C@H]1O	5503425	GNEUXCLUOVTONK-DMTJHGDPSA-N	282.256	-1.880	0	40	CAAB	
CNC(=S)N1CCN(CC(=O)N2CCN(C)CC2)CC1	9575929	DEDBMJLRRLISEO-UHFFFAOYSA-N	299.444	-1.118	0	40	CAAB	
CS(=O)(=O)NCCCNC(=O)c1nccnc1N	31219253	GPKPIDQMQJSJQP-UHFFFAOYSA-N	273.318	-1.272	0	40	CAAB	
Cn1c(=O)c2[nH]c(S(C)(=O)=O)nc2n(C)c1=O	100380182	MVBMDURPBSOFGX-UHFFFAOYSA-N	258.259	-1.636	0	40	CAAB	
COCCNC(=O)CN(C)S(=O)(=O)N(C)C	225961764	UYJJPFAZVIQZDP-UHFFFAOYSA-N	253.324	-1.513	0	40	CAAB	
CN(C)c1nnnn1-c1c(N)n(C)c(=O)n(C)c1=O	1628598	JHRJLDZOJRFSNS-UHFFFAOYSA-N	266.265	-2.292	0	40	CAAB	
O=C(O)[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)N1	4530262	AGZXTDUDXXPCMJ-CJZRUXIPSA-N	253.276	-2.823	0	40	CAAB	in-vitro
O=C1COCCOCCOCCOCC(=O)NCCN1	5027584	GGCDCUWXXWDQEP-UHFFFAOYSA-N	290.316	-1.701	0	40	CAAB	
CCOC(=O)CNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411573	XWQDRLPCHVWRHS-YYNOVJQHSA-N	281.261	-3.898	0	40	CAAB	
CCCCNC(=S)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5706920	DGDXQFRDCRNXJN-LOLPMWEVSA-N	294.373	-1.950	0	40	CAAB	
COCC(=O)N1CCC2(CC1)C(=O)N(CCO)CCN2C	96230103	TTXIWVYDKFLYHM-UHFFFAOYSA-N	299.371	-1.240	0	40	CAAB	
CC(=O)O[C@H]1NC(=C([N+](=O)[O-])[N+](=O)[O-])N[C@@H]1OC(C)=O	169464661	SFBCKKWFTXBVED-RNFRBKRXSA-N	290.188	-1.362	0	40	CAAB	
NNS(=O)(=O)c1cccc(S(=O)(=O)NN)c1	1563755	LDVAXRWOGUHMKM-UHFFFAOYSA-N	266.304	-2.009	0	40	CAAB	
Nc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3873956	HDZZVAMISRMYHH-PRKAOEEVSA-N	266.257	-1.375	0	40	CAAB	
CNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4718458	ISWTXTWJONWIEN-HGOUYRHRSA-N	296.287	-1.938	0	40	CAAB	
Cc1nc(N)c2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	4823952	GKGLSSGTVJAELC-POYYFJLXSA-N	281.272	-1.672	0	40	CAAB	
CC(=O)NC[C@]1(O)CN(C(=O)CCC(=O)O)C[C@H]1O	257312465	UOBIATNBTAPOKR-KCJUWKMLSA-N	274.273	-2.079	0	40	CAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@H](O)CO)C2	19323330	YHVMNTQNLJRCTI-IQWQCGPNSA-N	286.372	-1.565	0	40	CAAB	
OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	104841702	NEZJDVYDSZTRFS-CSYMLDBXSA-N	256.254	-1.135	0	40	CAAB	biogenic
COCC(=O)N1CCO[C@@]2(COCC(=O)N(C)C2)C1	2037983878	JSCNGXHFLMTEIS-GFCCVEGCSA-N	272.301	-1.281	0	40	CAAB	
CN[C@H]1[C@@H](CO)O[C@H](n2cnc3c(S)ncnc32)[C@@H]1O	5605324	VNMSTMPUQQDWSE-AGNDVQSCSA-N	297.340	-1.046	0	40	CAAB	
CC(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O	5665286	KOLJNQLIZYHEAI-PDEGPIFNSA-N	285.252	-1.264	0	40	CAAB	
N[C@@H]1C[C@@H](O)CN(C(=O)CCCn2cccn2)C[C@H]1O	257212158	CCDOCLFVYIEPTA-IJLUTSLNSA-N	282.344	-1.055	0	40	CAAB	
C[C@@]1(O)[C@H](O)[C](CO)O[C@H]1n1ccc(=N)nc1O	1560406119	VYQRAUXIPSMSPG-NQMVMOMDSA-N	256.238	-1.767	0	40	CAAB	
O=C(NC[C@H]1CCCO1)C(=O)NCC1(O)CCOCC1	70639039	DSZRAQMOJUTGCC-SNVBAGLBSA-N	286.328	-1.061	0	40	CAAB	
COCC(=O)NC[C@]1(O)COCCN(CCC(N)=O)C1	257281068	ONLYWRRZWGNYNS-GFCCVEGCSA-N	289.332	-2.312	0	40	CAAB	
O=C1C=CC(=O)N1C(=O)NCNC(=O)N1C(=O)C=CC1=O	1868517	VZRYBANKEUAUFR-UHFFFAOYSA-N	292.207	-1.787	0	40	CAAB	
NC(=S)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	5012828	VZTADWPDAKDQRU-HAVMAKPUSA-N	274.302	-2.289	0	40	CAAB	
CC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO	12232233	MGQNHPUSNPUVTK-SSDOTTSWSA-N	297.315	-1.403	0	40	CAAB	
NC(=O)[C@@H]1CN(S(=O)(=O)N2CCCCC2)CCO1	51164134	PVIGTSXMBHEWIX-VIFPVBQESA-N	277.346	-1.097	0	40	CAAB	
NC(=O)C1=C(C(N)=O)SC(C(N)=O)=C(C(N)=O)S1	1720125	SGZMDAOUBXBYAX-UHFFFAOYSA-N	288.310	-2.169	0	40	CAAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4804742	VVJYUAYZJAKGRQ-JBDRJPRFSA-N	272.257	-2.153	0	40	CAAB	
CC12CN(CC(N)=O)CC(C)(CN(CC(N)=O)C1)C2	12296712	MOLJIIHZJFHEJF-UHFFFAOYSA-N	268.361	-1.009	0	40	CAAB	biogenic
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	19939879	HBUBKKRHXORPQB-GFRUICAKSA-N	285.235	-1.841	0	40	CAAB	
COCCNC(=O)CNS(=O)(=O)N(C)C(C)C	40528035	SAZSNEZFIKYGKI-UHFFFAOYSA-N	267.351	-1.076	0	40	CAAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC1)c(=O)n2C	12541508	UYJRRVBJYKXLRD-UHFFFAOYSA-N	277.284	-1.334	0	40	CAAB	
COCCNC(=O)NC(=O)CN1CCC(O)CC1	16338347	KJENIHQQMLTGTH-UHFFFAOYSA-N	259.306	-1.085	0	40	CAAB	
Cn1c(N)c(NCCN2CCOCC2)c(=O)[nH]c1=O	37486398	YDMHEBSXFHEPJX-UHFFFAOYSA-N	269.305	-1.600	0	40	CAAB	
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1O	1542903	HZQDCMWJEBCWBR-GIMIYPNGSA-N	259.218	-2.701	0	40	CAAB	
O=C(Nc1ccc(O)cc1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4692122	WRMWHTLOPXWIMR-GWOFURMSSA-N	287.268	-2.233	0	40	CAAB	
O=S1(=O)C[C@@H](O)[C@H](NCCN2CCOCC2)C1	19791849	BLNBPZISRSGEQR-NXEZZACHSA-N	264.347	-1.934	0	40	CAAB	
Cc1nc2n(n1)C[C@H](NCC(=O)N1CCNC(=O)C1)CC2	72268060	ZMQXWXYKKWCEKL-SNVBAGLBSA-N	292.343	-1.551	0	40	CAAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O	147620802	SSKIKIHFNHSINB-DAGMQNCNSA-N	286.244	-2.441	0	40	CAAB	
NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O	1589375	CZVQSYNVUHAILZ-UWVGGRQHSA-N	283.332	-1.022	0	40	CAAB	endogenous,in-man
O=S1(=O)C[C@@H](S(=O)(=O)N2CCCC2)[C@H](O)C1	7995097	RRBIVPIDNAATEK-HTQZYQBOSA-N	269.344	-1.430	0	40	CAAB	
Cc1cc(C(=O)N2CC(C(=O)NCC(N)=O)C2)no1	70811570	PQJWOLOXKKKRJL-UHFFFAOYSA-N	266.257	-1.343	0	40	CAAB	
CNc1ncc(CN[C@H](CC(N)=O)C(=O)O)cn1	218763444	IEUCBCZCUCFSPM-SSDOTTSWSA-N	253.262	-1.064	0	40	CAAB	
NC(=O)c1[nH]nc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1O	5085278	XESARGFCSKSFID-YJANCCBWSA-N	259.218	-2.632	0	40	CAAB	
O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F	5085906	ZXNYUXIMAXVSFN-HGVZOGFYSA-N	275.179	-2.535	0	40	CAAB	in-vitro
Nc1nccc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	40698713	DBZQFUNLCALWDY-FGGBMERFSA-N	266.257	-1.375	0	40	CAAB	
COC(=O)CN1CCN(C(=O)C(=O)NC2CC2)CC1	48007494	PBOOGZNXXAUZFG-UHFFFAOYSA-N	269.301	-1.418	0	40	CAAB	
CN(CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)C1)S(C)(=O)=O	107287386	JTPCVWXHOCSPAR-VGMNWLOBSA-N	280.346	-1.874	0	40	CAAB	
C[C@H](NC(=O)[C@H]1NC(=O)CNC1=O)C(F)(F)F	254286851	IDIPGSXCCIYLJH-UCORVYFPSA-N	253.180	-1.332	0	40	CAAB	
Cc1nc(N)c2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	4823957	GKGLSSGTVJAELC-IZCITBFLSA-N	281.272	-1.672	0	40	CAAB	
O=c1[nH]c(=S)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	6591389	ZLOIGESWDJYCTF-MLQRGLMKSA-N	260.271	-1.483	0	40	CAAB	in-vitro
C[C@@]1(O)CCN(C(=O)CN)C[C@H]1n1ccc(O)nc1=O	257337204	YRWPPIFVTCEQCZ-PRHODGIISA-N	282.300	-1.568	0	40	CAAB	
CC(=O)N[C@H]1[C@H](OCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4026537	VDQAQYRNQLHKTP-LZQZFOIKSA-N	277.317	-1.397	0	40	CAAB	biogenic
Nc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4762502	WDFZMOBYISXVSY-KNZXXDILSA-N	271.269	-1.553	0	40	CAAB	
CS(=O)(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	4964004	HFMOCLBMIQKLAD-BDVNFPICSA-N	279.274	-2.707	0	40	CAAB	
O=C(NCc1ccco1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12409949	ZOPNYQODAWPBGI-UHFFFAOYSA-N	278.224	-1.089	0	40	CAAB	
CNC(=O)CN(C)S(=O)(=O)N1CCOCC1	65575354	RKCSSQLDIOLAFW-UHFFFAOYSA-N	251.308	-1.759	0	40	CAAB	
C[C@H]1CNC(C(O)(C2=NC[C@H](C)N2)C2=NC[C@H](C)N2)=N1	68604469	HFFISAHREMQLJE-CIUDSAMLSA-N	278.360	-1.112	0	40	CAAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CCC(=O)O)C1	257215180	CPBQMCFMQLRUSU-VIFPVBQESA-N	271.317	-1.013	0	40	CAAB	
Cc1cc(O)nc(=O)n1C[C@H]1OC[C@@H](N)[C@H](O)[C@@H]1O	2037976898	JRISJFOSHSCTLC-GTDKDYCYSA-N	271.273	-2.295	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1	13140223	OTDJAMXESTUWLO-FJFJXFQQSA-N	299.312	-1.317	0	40	CAAB	in-vitro
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13CS(=O)C[C@@]53[C@@H]42	104287787	FKFSERNWCZZUMJ-GIXGJCKFSA-N	291.332	-1.301	0	40	CAAB	
O=C(NC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	104329800	VQCGPMVENPEPDO-ZNSHCXBVSA-N	277.317	-2.129	0	40	CAAB	
O[C@@H]1[C@@H](n2ncc3c(S)ncnc32)O[C@@H](O)[C@@H]1O	245232232	RGWACYBBDSTWJK-CCCGMHFHSA-N	270.270	-1.316	0	40	CAAB	
CCCOC(=S)N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	254721469	NMCPBQUOPSPCMI-LXGUWJNJSA-N	251.304	-1.274	0	40	CAAB	
CO[C@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H]1O	4403149	BUWQUXASEJQVDH-JVENVTDCSA-N	254.235	-3.846	0	40	CAAB	
O=C1C[C@@H](N2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2=O)C(=O)N1	5368435	QVKZOVRBGVUMJV-GUSYXTINSA-N	264.237	-1.436	0	40	CAAB	
NCCOCCOCCOCCS(=O)(=O)O	396177158	KIPOASHUHFFELG-UHFFFAOYSA-N	257.308	-1.117	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O	2046807	DWRXFEITVBNRMK-AZRUVXNYSA-N	258.230	-2.543	0	40	CAAB	
CC[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	4043404	OULDILXOVFVVGR-QOYSUDFASA-N	277.317	-1.255	0	40	CAAB	biogenic
Nc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12	5486612	KEHFJRVBOUROMM-VCDKAQMESA-N	266.257	-1.306	0	40	CAAB	
O=c1nn[nH]c2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5647629	LSMBOEFDMAIXTM-PXMDKTAGSA-N	269.217	-2.874	0	40	CAAB	
O=c1ccn([C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5766767	JAENUIKAWXKZRR-RZUPFTPKSA-N	274.229	-3.491	0	40	CAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1SCCCS1	16041048	JDZPNIUYDWENDQ-RULNZFCNSA-N	270.372	-1.382	0	40	CAAB	
C[C@@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccccn1	29732465	TVJUZFFSUSFWSJ-ZCFIWIBFSA-N	265.273	-1.219	0	40	CAAB	
CN1CCN(NC(=O)c2ccc(-n3cncn3)nn2)CC1	96097844	BTPJALDGRGYCAQ-UHFFFAOYSA-N	288.315	-1.051	0	40	CAAB	
NC(=S)NNC1=c2cc(F)c(F)cc2=NC1=O	100477326	QKWSOYDVCKEAEC-UHFFFAOYSA-N	256.237	-1.429	0	40	CAAB	aggregator
NC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253578549	YMJWCYLPMHAALV-FDROIEKHSA-N	253.280	-3.876	0	40	CAAB	
O=C(O)CNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4530265	QEHGETHQXBNOTO-RRNYIBRJSA-N	253.207	-4.377	0	40	CAAB	
O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	22049218	RHLSRGWIGPHHJW-FTWQFJAYSA-N	286.219	-2.130	0	40	CAAB	in-vitro
Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)CC[C@@H](N)[C@H]1O	257289209	PXNYGCSGQZLEMH-HSLWUYEYSA-N	264.289	-1.208	0	40	CAAB	
NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1C(N)=O	4772261	NLRZTUDUQPHELG-FTCMTTLMSA-N	286.244	-3.308	0	40	CAAB	
C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	34164504	NBKORJKMMVZAOZ-UZRKRJFESA-N	258.230	-2.462	0	40	CAAB	in-vitro
CCN(CC)S(=O)(=O)N1CCN(C)C[C@H](C(N)=O)C1	257282194	OSUDORJCYBVLNT-JTQLQIEISA-N	292.405	-1.078	0	40	CAAB	
Nc1nc(N)c2ncn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	14418136	NOLHIMIFXOBLFF-PBXRRBTRSA-N	266.261	-1.369	0	40	CAAB	
Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=N	25756829	GFYLSDSUCHVORB-ICQCTTRCSA-N	281.272	-2.139	0	40	CAAB	
CCOC(=O)CN(C)C(=O)Cn1ccc(=O)n(C)c1=O	42693667	GZCWOHKHKFFVQS-UHFFFAOYSA-N	283.284	-1.432	0	40	CAAB	
CC(=O)O[C@@H]1NC(=C([N+](=O)[O-])[N+](=O)[O-])N[C@@H]1OC(C)=O	169464656	SFBCKKWFTXBVED-KNVOCYPGSA-N	290.188	-1.362	0	40	CAAB	
OCCNCCNCc1cnc(N2CCOCC2)nc1	62718484	RDMPFABNQOLPCV-UHFFFAOYSA-N	281.360	-1.015	0	40	CAAB	
CC(C)CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1549184520	XETBKJXXPREBBL-ZHVGPZTNSA-N	264.274	-1.624	0	40	CAAB	
Cn1c(=O)[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O	4880253	IVZZSSUMQQZPMW-BGPJRJDNSA-N	275.217	-4.153	0	40	CAAB	
O=C1NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	33888075	REAFDQSBEQBZSJ-YKJCMVHCSA-N	270.245	-3.378	0	40	CAAB	
OC[C@H](O)[C@@H](CO)N1CCNCCNCCNCC1	39002058	NXHUAYWRBFCZOA-NEPJUHHUSA-N	276.381	-3.215	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1F	3627843	FHIDNBAQOFJWCA-LENIQADQSA-N	262.193	-2.713	0	40	CAAB	
NC(=O)c1nc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cs1	5521348	OUMYBZQESQTRHV-VZFHVOOUSA-N	260.271	-1.604	0	40	CAAB	
CC(=O)O[C@@H]1NC(=C([N+](=O)[O-])[N+](=O)[O-])N[C@H]1OC(C)=O	169464665	SFBCKKWFTXBVED-BQBZGAKWSA-N	290.188	-1.362	0	40	CAAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC(C)=O)nn1	1549159170	GFSFPXSEWZTDGD-HBNTYKKESA-N	270.289	-1.311	0	40	CAAB	
O=C(O)CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O	2327805	VNIUUVNIJHKGOA-UHFFFAOYSA-N	277.236	-1.109	0	40	CAAB	
CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	5197113	NIDVTARKFBZMOT-SFKDOBOXSA-N	285.256	-2.187	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](F)[C@@H]1O	5337352	QCDAWXDDXYQEJJ-JZWIFLOVSA-N	269.236	-1.003	0	40	CAAB	
NC(=O)NC(=O)CN1CCN(CC(=O)NC2CC2)CC1	23253492	NRKFTLFJEJINPI-UHFFFAOYSA-N	283.332	-1.923	0	40	CAAB	
OC[C@@H]1O[C@H](Nc2ccccn2)[C@H](O)[C@H](O)[C@@H]1O	35935889	HWCQCFUPVMSAPA-ROVBVLQOSA-N	256.258	-1.707	0	40	CAAB	biogenic,in-vitro
CC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	48164385	OPDWOSXMHGHFAZ-UHFFFAOYSA-N	290.389	-1.357	0	40	CAAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)c3cc[nH]n3)C2)CN1C	585094405	BATBDTZNDGLDHQ-JTQLQIEISA-N	293.327	-1.319	0	40	CAAB	
CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	2047887	IBIDRSSEHFLGSD-YUMQZZPRSA-N	273.337	-1.198	0	40	CAAB	endogenous,in-man
CO[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cc(C)c(N)nc1=O	2541295	CNVRVGAACYEOQI-GHCJXIJMSA-N	271.273	-1.600	0	40	CAAB	
CS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N	2489305	JNMNSFSYFYFBCU-UHFFFAOYSA-N	275.290	-1.860	0	40	CAAB	
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	4095546	NBSCHQHZLSJFNQ-PHYPRBDBSA-N	260.135	-3.104	0	40	CAAB	in-vitro
Cc1ccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1	4530287	SUNPDEWXCKTZMA-WISYIIOYSA-N	285.296	-1.631	0	40	CAAB	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	5104170	PLYRYAHDNXANEG-UYQHSLLGSA-N	294.271	-2.226	0	40	CAAB	
Cn1nnc2c1ccc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13410861	OBWBCADBEBHLQC-GPUHXXMPSA-N	282.256	-2.259	0	40	CAAB	
Cn1nc(C(=O)N[C@@H]2CCC(=O)NC2=O)ccc1=O	89754654	WSWLTIWLGGBZHR-ZCFIWIBFSA-N	264.241	-1.685	0	40	CAAB	
O=C1CC[C@@H](C(=O)N[C@H](C[C@@H]2C=NC=N2)C(=O)O)N1	100498475	DDQCRHMAPMBAFL-GJMOJQLCSA-N	266.257	-1.294	0	40	CAAB	
CC(=O)N1CCN(Cc2nccn2C)C[C@@H]1C(N)=O	257213682	CIQJIGYNGVYZPA-SNVBAGLBSA-N	265.317	-1.062	0	40	CAAB	
CC(=O)N[C@@H]1CC[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O	257282249	OTADNMIJZXDURE-OYBPUVFXSA-N	283.284	-1.490	0	40	CAAB	
Nc1nc(N)c2ncn([C@H]3C[C@@H](O)[C@H](CO)O3)c2n1	4877173	NOLHIMIFXOBLFF-NGJCXOISSA-N	266.261	-1.369	0	40	CAAB	
C[C@@]1(C(=O)N2CCn3c(CO)nnc3C2)CNCCO1	257289062	PWUZXWQEDBNZFM-LBPRGKRZSA-N	281.316	-1.509	0	40	CAAB	
NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@]23NC(N)=N[C@@H]13	5273769	RPQXVSUAYFXFJA-PVJDKPRJSA-N	299.291	-3.852	0	40	CAAB	
Cn1c(=O)c2c([nH]c(SCC(=O)O)[n+]2C)n(C)c1=O	6320576	VERREKXUARXHSG-UHFFFAOYSA-O	285.305	-1.434	0	40	CAAB	
O=P(O)(O)CN1CCN(CP(=O)(O)O)CC1	19907310	FAXRDTPTCXSAGH-UHFFFAOYSA-N	274.150	-1.126	0	40	CAAB	
CNC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc(=O)[nH]c1=O	65449618	DOINZCUVQNKZRJ-VIFPVBQESA-N	296.327	-1.187	0	40	CAAB	
Cn1c(=O)c2nnc(N3CCOCC3)nc2n(C)c1=O	519454	PPCIMELETGXCIW-UHFFFAOYSA-N	278.272	-1.741	0	40	CAAB	biogenic
O=C(NCCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	1571142	XVYXITQHMRDBBG-LPWJVIDDSA-N	299.323	-2.219	0	40	CAAB	
CC(=O)c1c(C)[nH]c(C(=O)NC(C(N)=O)C(N)=O)c1C	24927732	WEDVFWGHWJEBIE-UHFFFAOYSA-N	280.284	-1.097	0	40	CAAB	
N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)nc[nH]c21	205079525	PPLSURAOXNSSRH-IGMRMVRISA-N	267.245	-2.303	0	40	CAAB	
CCOC(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O	217362762	TYYNCIXWJWPTOM-HTQZYQBOSA-N	267.303	-1.405	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1Cl	2020064	NJCXGFKPQSFZIB-VQVTYTSYSA-N	262.649	-1.169	0	40	CAAB	
OCC(CO)(CO)NCC(O)CNC(CO)(CO)CO	4672426	NXSOVGYODPFMLI-UHFFFAOYSA-N	298.336	-5.042	0	40	CAAB	
N=C1NC(=O)[C@]2(C(N)=O)[C@@H](c3ccccc3)[C@@]12C(N)=O	100252246	TZAXGFLIXIPRJC-WCDAPOTHSA-N	272.264	-1.166	0	40	CAAB	
COc1ncc(CN[C@H](CC(N)=O)C(=O)O)cn1	218764959	PSGSGGPYJJCBTN-SSDOTTSWSA-N	254.246	-1.097	0	40	CAAB	
Cn1c(=O)c2c(ncn2C[C@H](O)CN)n(C)c1=O	4576336	BIQUBQCENNNOQS-ZCFIWIBFSA-N	253.262	-2.247	0	40	CAAB	
CCOCCS(=O)(=O)NC[C@H](O)CN1CCOCC1	84802742	BQVWOSBFFHRSIY-NSHDSACASA-N	296.389	-1.365	0	40	CAAB	
COCCOC[C@@]1(CNC(=O)COC)C[C@H](O)[C@H](O)C1	107283943	NRBIEGWMWQQEQA-PTEHBNRSSA-N	291.344	-1.086	0	40	CAAB	biogenic,in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)cc1F	21951	ABSZGUKVQXZPRF-HSNKUXOKSA-N	276.220	-2.323	0	40	CAAB	
CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O	40813	UZBNBBBHSZNWCR-UHFFFAOYSA-N	294.315	-1.245	0	40	CAAB	
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1C(N)=O	4772260	NLRZTUDUQPHELG-UNNHYBLFSA-N	286.244	-3.308	0	40	CAAB	
O=C(O)CN(CC(=O)O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4825403	NNJYRENMDXLMEC-NAXOPYRSSA-N	297.260	-4.107	0	40	CAAB	
N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O	1530092	CCTIOCVIZPCTGO-BYPYZUCNSA-N	254.183	-1.615	0	40	CAAB	endogenous,in-man
O=C(O)C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	4887586	LTHDIZOWAIGONP-RPDRRWSUSA-N	260.135	-2.347	0	40	CAAB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NC2COC2)[C@@H]1O	77265404	JOQAFHHYDLXNRV-HLTSFMKQSA-N	266.319	-2.348	0	40	CAAB	biogenic,in-vitro
NC(=O)CCN1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	257207386	BHMXPTORICIVFC-WZRBSPASSA-N	287.360	-2.010	0	40	CAAB	
Cc1ocnc1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257264893	LWKKXTYLOADXJH-HTQZYQBOSA-N	289.313	-1.282	0	40	CAAB	
O=c1[nH]c(O)ncc1S(=O)(=O)N1CCOCC1	4480009	OUHIGFJRQFWEFP-UHFFFAOYSA-N	261.259	-1.504	0	40	CAAB	
CCO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	21299593	CEFQZBQMSJWPDF-AAQQEJRNSA-N	287.272	-2.199	0	40	CAAB	
CC(=O)N1CCOC[C@]2(C1)CN(S(C)(=O)=O)CCO2	96049924	OVGQUOYOYJCAGU-NSHDSACASA-N	292.357	-1.104	0	40	CAAB	
Cn1c(=O)n(-c2ccc(S(N)(=O)=O)cc2)c(=O)n1C	33762	XQIIPXARTCCNTQ-UHFFFAOYSA-N	284.297	-1.478	0	40	CAAB	
C[n+]1cnc2c(ccn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	4775779	OVEKPSSFPWVLHS-FNOROQBZSA-O	281.292	-1.946	0	40	CAAB	
CC(=O)NCC(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257236777	HDTIRBPXNBWSBC-YRGRVCCFSA-N	299.371	-1.195	0	40	CAAB	
COCC(=O)N[C@@H]1CN(Cc2cnn(C)c2)C[C@H]1O	1190588079	DGXLQCXCBCQUPH-GHMZBOCLSA-N	268.317	-1.272	0	40	CAAB	
CC(=O)N[C@@H](CSC[C@H](O)[C@@H](O)CO)C(=O)O	22067322	QGRUOXFPDCTBCA-FXQIFTODSA-N	267.303	-1.977	0	40	CAAB	in-vitro
COC(=O)CNC(=O)C1CCN(S(C)(=O)=O)CC1	30696163	ORURTYWZWUWXOQ-UHFFFAOYSA-N	278.330	-1.053	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3872576	HBUBKKRHXORPQB-HAVMAKPUSA-N	285.235	-1.841	0	40	CAAB	
O=c1[nH]nc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	3983804	IUVZPLVNVWUJRV-GTBMBKLPSA-N	277.258	-3.011	0	40	CAAB	biogenic
O=S1(=O)C[C@H](S(=O)(=O)O)[C@H](S(=O)(=O)O)C1	3865743	FKDJVHXYZFONOC-ZXZARUISSA-N	280.301	-2.072	0	40	CAAB	
CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	38599713	RFCQJGFZUQFYRF-RSWFSCQZSA-N	257.246	-1.909	0	40	CAAB	in-vitro
CSCC[C@H](NC(=O)CN)C(=O)NCC(=O)O	2575117	HHRODZSXDXMUHS-LURJTMIESA-N	263.319	-1.616	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4023497	WVGPGNPCZPYCLK-YWZCALJYSA-N	295.299	-1.496	0	40	CAAB	
Cc1cn([C@@H]2CC[C@@H](N)[C@@H](O)[C@@H]2O)c(O)nc1=O	257291859	QIXLSCWKWZIKNW-FNCVBFRFSA-N	255.274	-1.359	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2CCO	1876281	NVIKCFPMGSTSCP-UHFFFAOYSA-N	269.261	-2.180	0	40	CAAB	
CO[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)[nH]cnc21	2381519	HPHXOIULGYVAKW-RYVZHVEOSA-N	282.256	-1.615	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5082156	DKOBRNXETUUICC-SKNVOMKLSA-N	261.190	-4.164	0	40	CAAB	
CNC(=O)[C@@H]1CN(CCO)CCN(S(C)(=O)=O)C1	205680289	WVEUEVLNSXYEAK-SECBINFHSA-N	279.362	-2.082	0	40	CAAB	
O=C(c1ccc(=O)[nH]n1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257313720	UTUSBMAXJCEIOL-GHMZBOCLSA-N	294.311	-1.713	0	40	CAAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)COC)C2)CN1C	575402896	DJPBCJZPUYLARC-VIFPVBQESA-N	271.317	-1.710	0	40	CAAB	
OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	338043	BJRNKVDFDLYUGJ-KQSJRHEJSA-N	272.253	-1.429	0	40	CAAB	biogenic,in-man
C[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H](O)[C@H]1O	4876778	RSNBCGPCWSPXDC-DIBALBNMSA-N	282.256	-1.880	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F	6090974	FHIDNBAQOFJWCA-MNCSTQPFSA-N	262.193	-2.713	0	40	CAAB	in-vitro
COC(=O)[C@H](CSC[C@H](O)[C@H](O)CO)NC(C)=O	65748966	PVFUHIGCVXFCNR-YIZRAAEISA-N	281.330	-1.889	0	40	CAAB	in-vitro
Cn1cnc2c1c(=O)n(CCNCCCO)c(=O)n2C	1867630	FUSQYYGEIKTQFC-UHFFFAOYSA-N	281.316	-1.594	0	40	CAAB	
Cc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4824264	IQZWKGWOBPJWMX-POYYFJLXSA-N	281.272	-1.672	0	40	CAAB	
OC[C@@H]1O[C@@H](c2n[nH]c3c(NO)ncnc23)[C@H](O)[C@@H]1O	8638192	CPDRHPJWFLNFOO-JXZMSUHUSA-N	283.244	-1.692	0	40	CAAB	
CN(C)CCNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12407595	AEWNDNHSYVZWRX-UHFFFAOYSA-N	269.261	-2.321	0	40	CAAB	
O=S1(=O)C[C@@H](O)[C@@H](NCCN2CCOCC2)C1	19791847	BLNBPZISRSGEQR-VHSXEESVSA-N	264.347	-1.934	0	40	CAAB	
CC(C)S(=O)(=O)NC1=NCN(C[C@H](C)O)CN1	40387382	JAPSHZXFJRYZFM-QMMMGPOBSA-N	264.351	-1.129	0	40	CAAB	
O=C1NCCCC[C@@H]1NS(=O)(=O)N1CCOCC1	40527139	BLDKDIFPEIPZIM-VIFPVBQESA-N	277.346	-1.178	0	40	CAAB	
O=C([C@@H]1CCS(=O)(=O)[C@@H]2CNC[C@@H]21)N1CCOCC1	306129902	IPXADAWAFXDBFH-GMTAPVOTSA-N	288.369	-1.132	0	40	CAAB	
NNc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8649617	AURFZFSFOHBPNJ-RFOGZPIASA-N	281.272	-1.672	0	40	CAAB	
C[n+]1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	12371988	OGHAROSJZRTIOK-HGOUYRHRSA-O	298.279	-3.257	0	40	CAAB	
CN1CCO[C@H](CNCCN2C(=O)CNC2=O)C1	72267860	VQDSEOOBIOCTKS-SECBINFHSA-N	256.306	-1.542	0	40	CAAB	
CC(=O)NCC(=O)NC[C@H]1COCc2c(C)nnn2C1	96199358	FFEUKKVAFYJVQW-SNVBAGLBSA-N	281.316	-1.015	0	40	CAAB	
CC(=O)N[C@@H]1[C@@H](OC(C)(C)C)O[C@@H](CO)[C@@H](O)[C@@H]1O	4275837	PXQDIFJAITZUPX-FBDQPXRJSA-N	277.317	-1.255	0	40	CAAB	
CCOC(=O)CN(CCOC)CC(=O)NC(N)=O	64509028	SSKOMRAFXCEQOI-UHFFFAOYSA-N	261.278	-1.307	0	40	CAAB	
CC(=O)N1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1	257332617	XYAUOCDYVCJAEM-JTQLQIEISA-N	291.373	-1.186	0	40	CAAB	
O=c1[nH]cc(F)c(=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5012330	CFYQMKPQRGCEPB-SKHQTKALSA-N	262.193	-2.713	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]1	66155299	UXUZARPLRQRNNX-GJZVLKFRSA-N	285.235	-1.710	0	40	CAAB	
CCOC(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O	217362847	TYYNCIXWJWPTOM-JGVFFNPUSA-N	267.303	-1.405	0	40	CAAB	
CNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	5104168	PLYRYAHDNXANEG-KNAPAATOSA-N	294.271	-2.226	0	40	CAAB	
Nc1nc(C=O)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5487107	BYSBRXNVNZVSLD-FOYZEKKQSA-N	295.255	-2.168	0	40	CAAB	
CC(=O)Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1	34277665	RWYFZABPLDFELM-WEDXCCLWSA-N	269.257	-1.158	0	40	CAAB	
CCCS(=O)(=O)N1CCN(C(=O)CO)CC1	95459874	BDNXIJQCWLQCPV-UHFFFAOYSA-N	250.320	-1.137	0	40	CAAB	
CCN1CCOC[C@H]1C(=O)O[C@H](C)C(=O)NC(N)=O	108153697	XJIFLYYFYRCEQH-SFYZADRCSA-N	273.289	-1.166	0	40	CAAB	
CN1CCN(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1	225604492	IJANTBBLMDERGZ-ZDCRXTMVSA-N	281.312	-1.081	0	40	CAAB	
O=P(O)(O)OC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O	4578915	HXRNACQBNUPKDX-BXKVDMCESA-N	260.135	-3.103	0	40	CAAB	
O=C1O[C@@H]2[C@H](O)[C@H](CO)O[C@H]2n2c1cc(=O)[nH]c2=O	5159201	NQLFWVHDDXGECI-MLQRGLMKSA-N	270.197	-2.674	0	40	CAAB	
CN1C(=O)C(=CN(CCO)CCO)C(=O)N(C)C1=O	12139072	VKNWJWSSJCKHNO-UHFFFAOYSA-N	271.273	-1.793	0	40	CAAB	
O=C(O)CN[C@H]1CS(=O)(=O)C[C@H]1O[S@@](=O)O	33941180	NHPYJUAQIKZWFR-CRCLSJGQSA-N	273.288	-2.021	0	40	CAAB	
CS(=O)(=O)NC[C@]1(O)CCN(c2cnccn2)C1	257252263	JUDXMJDPYXOAFT-SNVBAGLBSA-N	272.330	-1.033	0	40	CAAB	
COCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	2272736	PVBSMYNGKNOSFD-UHFFFAOYSA-N	283.288	-1.526	0	40	CAAB	
Nc1nc2c(nc(N)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	4916518	FNXPTCITVCRFRK-REZRJACNSA-N	298.259	-3.105	0	40	CAAB	
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	8830750	FPGSEBKFEJEOSA-REZRJACNSA-N	299.243	-3.393	0	40	CAAB	
NCCCC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	34248040	IGRMTQMIDNDFAA-UWVGGRQHSA-N	283.332	-1.022	0	40	CAAB	endogenous,in-man
NCC(=O)N[C@H]1CCC[C@]2(COC[C@H](O)[C@H](O)C2)[C@@H]1O	1547139889	QBBQUSJDBSYWQL-HYZGHFONSA-N	288.344	-1.897	0	40	CAAB	
O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13140170	ZLOIGESWDJYCTF-CCXZUQQUSA-N	260.271	-1.483	0	40	CAAB	biogenic
COC(=O)c1c[nH]nc1S(=O)(=O)N1CCNCC1	96517043	CMKAYVMUWDTWDJ-UHFFFAOYSA-N	274.302	-1.210	0	40	CAAB	
O=CN1CCN([C@H]2CS(=O)(=O)C[C@H]2O)C(=O)C1	217397223	WIEQADVPQROJEN-JGVFFNPUSA-N	262.287	-2.555	0	40	CAAB	
C[C@H](O)C(=O)NCCCC[C@@H](NC(=O)[C@H](C)O)C(=O)O	247966301	XIJGQQSWFLAFEL-XHNCKOQMSA-N	290.316	-1.396	0	40	CAAB	
CN(CCO)C[C@H](O)Cn1cnc2c(N)ncnc21	1588041	MQMKRCUXCWETKH-QMMMGPOBSA-N	266.305	-1.307	0	40	CAAB	
COc1ccc([C@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	4962337	QUPNYQFCFRSKQP-RNJOBUHISA-N	270.281	-1.004	0	40	CAAB	
CN1CCN(S(=O)(=O)N2CCCNCC2)CC1	20218476	CUPOHRYPJFPCIJ-UHFFFAOYSA-N	262.379	-1.226	0	40	CAAB	
Cc1cc(N2CCN(CC(N)=O)CC2)nc(N)n1	45725092	GCWOJPRDKZWCCJ-UHFFFAOYSA-N	250.306	-1.025	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H]1O	4522830	BNZYRKVSCLSXSJ-YRCUVVFSSA-N	297.271	-2.834	0	40	CAAB	
CCOC(=O)N[C@@H]1[C@@H](OCC)O[C@@H](CO)[C@@H](O)[C@H]1O	4531049	NADOSNCNAZVVED-CIQUZCHMSA-N	279.289	-1.423	0	40	CAAB	
CC(=O)NC(NC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4722410	NLEYMEWIUAFBTA-LURQLKTLSA-N	280.277	-3.979	0	40	CAAB	
O=S(=O)(O)CCCCNC(CO)(CO)CO	5273895	VFTZCDVTMZWNBF-UHFFFAOYSA-N	257.308	-2.040	0	40	CAAB	
CN(CC(=O)N[C@H]1C[C@@H](CO)[C@H](O)C1)S(C)(=O)=O	247945885	JTPCVWXHOCSPAR-XHNCKOQMSA-N	280.346	-1.874	0	40	CAAB	
Cn1cnc2c1c(=O)n(CCNCCO)c(=O)n2C	1646905	GCBYEJFGRAZNDG-UHFFFAOYSA-N	267.289	-1.984	0	40	CAAB	biogenic
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1	3984173	LBMJXDRTHCOBGU-DBIOUOCHSA-N	268.269	-1.329	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O	5163034	IBYWUFHJUDTSOC-SOVPELCUSA-N	281.228	-1.888	0	40	CAAB	in-vitro
Nn1c(=S)[nH]nc([C@@H](O)[C@H](O)[C@H](O)CO)c1=O	16136389	BYVIHUNGTIPUGO-WITFEUSKSA-N	264.263	-3.238	0	40	CAAB	
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21	34149906	HPHXOIULGYVAKW-IOSLPCCCSA-N	282.256	-1.615	0	40	CAAB	in-vitro
N[C@H](CCC(=O)N[C@H](CS(=O)(=O)O)C(=O)O)C(=O)O	1611160	LILPRIBNBBOTDK-RFZPGFLSSA-N	298.273	-2.364	0	40	CAAB	
O=c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]1	5766331	ZXUIESNWDQZRFE-QTEJIDMNSA-N	289.244	-3.725	0	40	CAAB	
CCOC(=O)CNC(=O)Cn1cnc2c(nnn2C)c1=O	11694262	UMXWABYEFVHTKM-UHFFFAOYSA-N	294.271	-1.796	0	40	CAAB	
CC(=O)N[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1O	257289885	QAOPMRMAJPPOAA-RKDXNWHRSA-N	274.302	-1.720	0	40	CAAB	
COC(=O)C(OC)(OC)[C@@H]1OC(=O)C(OC)(OC)[C@H]1O	340851	SDQXHKMSOMMCMB-NKWVEPMBSA-N	294.256	-1.576	0	40	CAAB	
N=C(N)NCCC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O	2231605	COFDJMWKOKOPRO-JGVFFNPUSA-N	292.361	-1.520	0	40	CAAB	
CCn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C	2491957	PUTZKJOJVSUOBL-UHFFFAOYSA-N	267.289	-1.142	0	40	CAAB	
COCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	8617880	NYBZATNWTLVHLF-UHFFFAOYSA-N	254.250	-1.645	0	40	CAAB	
CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc(C(N)=O)n3)[C@@H]2O1	34175382	GFAYNBSWGHNOGJ-DHCFDGJBSA-N	284.272	-1.213	0	40	CAAB	
COC(=O)[C@H](CSC[C@@H](O)[C@@H](O)CO)NC(C)=O	65748971	PVFUHIGCVXFCNR-XHNCKOQMSA-N	281.330	-1.889	0	40	CAAB	in-vitro
CN1CCO[C@@H]2CN(C(=O)CS(C)(=O)=O)C[C@@H]2C1	96217243	UGVHEZORPUEFPR-VHSXEESVSA-N	276.358	-1.180	0	40	CAAB	
CCC(=O)NCCN[C@H]1CS(=O)(=O)C[C@@H]1O	217352766	XYCMMKIFOHYXKA-YUMQZZPRSA-N	250.320	-1.740	0	40	CAAB	
O=C(/C=C/CN1CCOCC1)N[C@@H]1CC[C@@H](O)[C@@H]1O	585290527	FEYJWVSPORXANE-WUCCPAOASA-N	270.329	-1.125	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	2524720	HBUBKKRHXORPQB-BZKDHIKHSA-N	285.235	-1.841	0	40	CAAB	in-vivo
O=c1ccc2n[nH]nc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	22066434	NEJMHPHGOOTALN-RKBOWSCOSA-N	268.229	-2.269	0	40	CAAB	in-vitro
CN1C(=O)CN(CCN2CC(=O)N(C)C(=O)C2)CC1=O	22443935	OPWGVQGWPKYWOA-UHFFFAOYSA-N	282.300	-2.412	0	40	CAAB	
O=CN(CCOCCO)[C@@H]1CCS(=O)(=O)C1	217393929	LUFVETLYVBJNNO-SECBINFHSA-N	251.304	-1.359	0	40	CAAB	
CN1CCN(C(=O)CN2C(=O)CNC2=O)C[C@@H](C(N)=O)C1	257333224	YARUCOJRBQGPTK-QMMMGPOBSA-N	297.315	-2.586	0	40	CAAB	
OC[C@@H](O)[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	4403677	UWYXADYVSWKWAX-QKFSQAGISA-N	286.280	-1.774	0	40	CAAB	
CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	21992144	SXUXMRMBWZCMEN-RSWFSCQZSA-N	258.230	-2.198	0	40	CAAB	
O=C(CO)NCCCC[C@@H](NC(=O)CO)C(=O)O	247391861	LJYZYSYXZUDTMF-SSDOTTSWSA-N	262.262	-2.173	0	40	CAAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1S(=O)(=O)c1cn[nH]c1	257235568	GYKHFDYNYVUSOG-SFYZADRCSA-N	287.345	-1.235	0	40	CAAB	
Nc1ncnc2c1nc1n2[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1	139190	MQMVTEZRMYGLFD-ZUAPJGPHSA-N	265.229	-1.580	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]1	6585361	UXUZARPLRQRNNX-AOTGGKNNSA-N	285.235	-1.710	0	40	CAAB	
O=CNCCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	217400582	SRDJCSZRJMDBIZ-MRVPVSSYSA-N	284.359	-1.771	0	40	CAAB	
CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253579696	ZYCQJYPTFJTULD-IECVIRLLSA-N	267.307	-3.615	0	40	CAAB	
O=c1ncnc2[nH]n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc1-2	6499776	ZHSGHNBMRIOXLR-MPXCPUAZSA-N	268.229	-2.317	0	40	CAAB	
NNc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	17424645	AURFZFSFOHBPNJ-MCHASIABSA-N	281.272	-1.672	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1O	257340323	ZFNCNCYTEINGFO-NXEZZACHSA-N	264.347	-1.240	0	40	CAAB	
O=Cc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	154997	BGOFCVIGEYGEOF-ZOLYEBIHSA-N	284.264	-1.322	0	40	CAAB	
C[C@@H](CO)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	517161	XJJHRAQDBMIYJX-QMMMGPOBSA-N	281.316	-1.596	0	40	CAAB	biogenic
OCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2149734	PUQSUZTXKPLAPR-WJTVCTBASA-N	286.280	-1.642	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)C[C@H]2O)c(=O)[nH]1	4543940	OROIAVZITJBGSM-OJFKHTATSA-N	267.245	-1.658	0	40	CAAB	
CN(N)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5202761	WQYBASCWOWWTKO-TXRROPDSSA-N	296.287	-2.252	0	40	CAAB	
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1NC=O	5539052	MWNOGKUSFKSGJC-WDHZHIADSA-N	286.244	-2.838	0	40	CAAB	
CCCCNC(=S)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5782077	DGDXQFRDCRNXJN-VAPHQMJDSA-N	294.373	-1.950	0	40	CAAB	
O=c1[nH]cnc2c1nc(NO)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877298	YOYBCGAPWORLGO-PXMDKTAGSA-N	299.243	-2.468	0	40	CAAB	
O=c1ccn([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]1	4918794	UPHZGRSLNIQXEG-ITFKJWCVSA-N	258.230	-2.462	0	40	CAAB	
CN1CCN(C(=O)Cn2cccn2)C[C@H](C(N)=O)C1	257213453	CHQWZPOTVLFLHW-SNVBAGLBSA-N	265.317	-1.241	0	40	CAAB	
CN(C)[C@@H]1CS(=O)(=O)[C@@H]1C1CS(=O)(=O)C1	31716418	DXMIRQBFUJJVRM-HTQZYQBOSA-N	253.345	-1.242	0	40	CAAB	
Cc1c2nnn(CC(=O)N(C)C)c(=O)c2nn1C	32648814	HZISODCMSUEFRA-UHFFFAOYSA-N	250.262	-1.078	0	40	CAAB	
O=C(O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	35176919	GHGJZFYCZXBKLR-SECBINFHSA-N	262.331	-1.124	0	40	CAAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCCCn1cncn1	42722259	DQMFQOXAQVFDMF-MRVPVSSYSA-N	280.288	-1.227	0	40	CAAB	
CO[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(O)ncnc32)[C@H]1O	253534169	ABXDBVMGRKZFRC-WOIOKPISSA-N	282.256	-1.203	0	40	CAAB	biogenic,in-vitro
CN(C)C(=O)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	54261	GYQBVTYVSSCCKC-UHFFFAOYSA-N	294.315	-1.295	0	40	CAAB	
COC(=O)[C@@H](CCCCN)NC(=O)CNC(C)=O	6562858	FIGKGJVUYAFLBI-SECBINFHSA-N	259.306	-1.091	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1O	4522545	JNSNEXAWGVQGPR-JKQYFTSZSA-N	297.271	-2.619	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1N	4822890	CUTRTWYHQBIEJI-UQGZHSKESA-N	296.287	-2.653	0	40	CAAB	
NC(=O)c1ccc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	4900213	NCAHRPOFSWUZKN-YXYNTAJPSA-N	270.241	-2.441	0	40	CAAB	
O=C(Cn1c[n+](N[N+](=O)[O-])cn1)Nc1nncs1	12360722	AICVLIOCAKULKE-UHFFFAOYSA-O	271.242	-1.604	0	40	CAAB	
CO[C@@H]1CCC[C@@H](N(C)C(=O)CNS(C)(=O)=O)[C@H]1O	257241705	HZFJGPXYKWBVEF-FXPVBKGRSA-N	294.373	-1.078	0	40	CAAB	
C[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@H]1O	1565916	WKCPETHKZWDBLE-PNKGULFTSA-N	259.218	-3.068	0	40	CAAB	
CS(=O)(=O)N1CN(S(C)(=O)=O)[C@H]2NC(=O)N[C@H]21	13452369	GEIVKZQWBYZXSX-SYDPRGILSA-N	284.319	-2.554	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1Cl	58486205	NJCXGFKPQSFZIB-QYNIQEEDSA-N	262.649	-1.169	0	40	CAAB	
O=C(O)CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4530267	QEHGETHQXBNOTO-CDGOZMSNSA-N	253.207	-4.377	0	40	CAAB	
Nc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4762505	WDFZMOBYISXVSY-MTVMDMGHSA-N	271.269	-1.553	0	40	CAAB	
CN[C@H]1[C@H](CO)O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H]1O	4963542	HFQKBHYQKIHLKT-ZMKMIJOCSA-N	281.272	-2.042	0	40	CAAB	
CS(=O)(=O)NCCCNC(=O)c1ccc(=O)[nH]n1	31215543	WSTHZRZMWCKQEV-UHFFFAOYSA-N	274.302	-1.561	0	40	CAAB	
CS(=O)(=O)NCC(=O)N1CCC[C@H](n2cncn2)C1	72234941	BYNCKBNMATXIMM-VIFPVBQESA-N	287.345	-1.009	0	40	CAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)CO)C2	19323322	YHVMNTQNLJRCTI-YRWQYRGPSA-N	286.372	-1.565	0	40	CAAB	biogenic
Nc1c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2nc[n+]1[O-]	22172319	VYSCKHGOLQAMAT-XJCFNFQFSA-N	283.244	-2.742	0	40	CAAB	biogenic,in-vitro
C=C(O[C@@H]1C=C(C(=O)OC)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC	253387441	VTWHFQDOQSSIID-KATARQTJSA-N	288.252	-1.746	0	40	CAAB	biogenic,in-vitro
Nc1nc(N)nc(CCCc2nc(N)nc(N)n2)n1	1674442	FKMPMGPMZGQACL-UHFFFAOYSA-N	262.281	-1.439	0	40	CAAB	in-vitro
NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O	2558961	QPTNELDXWKRIFX-YFKPBYRVSA-N	260.250	-3.104	0	40	CAAB	in-vitro
O=C(NCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4533063	DMWRWTMLTXLUSX-WYUUTHIRSA-N	285.296	-2.261	0	40	CAAB	
O=C(Nc1ccccc1O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411514	ZQFWGRQXHGOOEF-CHWFTXMASA-N	287.268	-2.233	0	40	CAAB	
COCCNC(=O)C[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H]1O	8624484	PBUBKXZEPAVKMZ-BSJXLVFVSA-N	290.316	-2.236	0	40	CAAB	biogenic,in-vitro
COC(=O)CCNC(=O)CCc1nnc(=O)[nH]c1O	95477979	AASRBZALOKMBRL-UHFFFAOYSA-N	270.245	-1.518	0	40	CAAB	
NCC(=O)NCC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)O	100497859	OCFPWXJLIKLFJA-BQBZGAKWSA-N	269.261	-2.498	0	40	CAAB	
OC[C@H]1O[C@@H](n2nnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	4025427	DGJIWQRFVGEAEV-RMPHRYRLSA-N	281.268	-1.596	0	40	CAAB	biogenic
O[C@@H]1[C@H](O)O[C@H](n2ncc3c(S)ncnc32)[C@@H]1O	5003143	RGWACYBBDSTWJK-HLORNFRZSA-N	270.270	-1.316	0	40	CAAB	
CNC(=O)Cn1c(NC)nc2c1c(=O)n(C)c(=O)n2C	16839409	VBEGRDLFPYNLJD-UHFFFAOYSA-N	280.288	-1.779	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=S)[nH]c1=O	101254273	SNNBPMAXGYBMHM-JVZYCSMKSA-N	274.298	-1.174	0	40	CAAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1cnc(O)nc1O	575421352	PDODRBZLKLPLFA-UJURSFKZSA-N	286.269	-1.417	0	40	CAAB	
O=C(O)[C@H](COP(=O)(O)O)OP(=O)(O)O	3869233	XOHUEYCVLUUEJJ-REOHCLBHSA-N	266.035	-1.342	0	40	CAAB	biogenic,in-vitro
C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(N)=O	5957711	RBDJKEOQHJJERX-HRDYMLBCSA-N	296.327	-1.754	0	40	CAAB	
CNC(=S)NNC(=O)C1CCN(S(C)(=O)=O)CC1	7058700	ITNCVIMKLVAILK-UHFFFAOYSA-N	294.402	-1.217	0	40	CAAB	
CCCN(C(=O)CN(C)C)[C@@H]1COC[C@@H](O)[C@H]1O	643585506	QUWKQVOUAFTAHK-FOGDFJRCSA-N	260.334	-1.093	0	40	CAAB	
CC(=O)N1CCN(CC2(O)CCOCC2)C[C@H](C(N)=O)C1	2037846143	QQGBURDZTGJIPV-LBPRGKRZSA-N	299.371	-1.207	0	40	CAAB	
CC(C)[C@@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	3156384	IBIDRSSEHFLGSD-HTQZYQBOSA-N	273.337	-1.198	0	40	CAAB	endogenous,in-vitro
CNCCc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cn1	4963204	OEKQERNSGNPOQB-KNZXXDILSA-N	287.316	-2.383	0	40	CAAB	
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	22048039	ZDTFMPXQUSBYRL-FTWQFJAYSA-N	282.260	-2.398	0	40	CAAB	biogenic,in-vitro
O=S1(=O)CC[C@H](CNC(=S)N(CCO)CCO)C1	40166964	OATJUPSRCNAQIP-SECBINFHSA-N	296.414	-1.418	0	40	CAAB	
CC(=O)NC[C@]1(O)CN(C(=O)c2cnn(C)c2)C[C@H]1O	257231775	GIDOULPZDIOWOX-PWSUYJOCSA-N	282.300	-1.896	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1	3984174	LBMJXDRTHCOBGU-ZNSHCXBVSA-N	268.269	-1.329	0	40	CAAB	
Nc1c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-]	4018119	VYSCKHGOLQAMAT-PERBPWGJSA-N	283.244	-2.742	0	40	CAAB	
C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H]1N(C)C	84714339	PJQZKCHYXCHDQM-WDEREUQCSA-N	294.355	-1.045	0	40	CAAB	
C[C@@H](O)CNC(=O)C(=O)NCCCN1CCOCC1	170369888	ILGJQBWCNPLDNS-SNVBAGLBSA-N	273.333	-1.678	0	40	CAAB	
CCC(=O)NCCN[C@H]1CS(=O)(=O)C[C@H]1O	217352906	XYCMMKIFOHYXKA-JGVFFNPUSA-N	250.320	-1.740	0	40	CAAB	
O=S1(=O)CC[C@@H](S(=O)(=O)N(CCO)CCO)C1	3066147	AKRBLPUFEQFNJY-MRVPVSSYSA-N	287.359	-2.210	0	40	CAAB	
NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1NC=O	5539063	MWNOGKUSFKSGJC-PERBPWGJSA-N	286.244	-2.838	0	40	CAAB	
COC[C@@H]1O[C@H](OC)[C@H](NC(C)=O)[C@@H](OC)[C@H]1O	250757521	NPPARDFVQATQFG-HWUMTFDVSA-N	263.290	-1.115	0	40	CAAB	
CC(=O)NCC(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257293664	QQPVBQKLLFSZLI-CYBMUJFWSA-N	285.344	-1.582	0	40	CAAB	
O=[n+]1c([C@H](O)[C@@H](O)[C@H](O)CO)cn(O)c2ccccc21	334157059	ZRLSDLNSFCPLAR-WOPDTQHZSA-N	283.260	-1.459	0	40	CAAB	
CN(C)c1ncnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4964045	JHZKUIUDOKIAQC-IZCITBFLSA-N	296.287	-2.101	0	40	CAAB	
NC(=O)[C@@H]1CN(c2nnnn2-c2ccccc2)CCN1	12808291	GBVQECKUWJSBTE-JTQLQIEISA-N	273.300	-1.074	0	40	CAAB	
CN1CCO[C@H](CNCC(=O)N2CCOCC2)C1	72267950	FVHVBXKUDABLLP-LLVKDONJSA-N	257.334	-1.235	0	40	CAAB	
CCOC(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O	217364665	IZHBPYWCYZJECT-HTQZYQBOSA-N	266.319	-1.520	0	40	CAAB	
OC[C@@H]1O[C@@H](n2ccc3c2ncn2nnnc32)[C@@H](O)[C@@H]1O	5202868	PBWCBZIHVNYMFQ-MCHASIABSA-N	292.255	-1.915	0	40	CAAB	
Nc1ncc(CNCCNC(=O)c2nonc2N)cn1	62717413	PMNOYRUGVJYHHH-UHFFFAOYSA-N	278.276	-1.456	0	40	CAAB	
O=C(O)[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	4946405	OHKLEIJCOJXRTB-HSUXUTPPSA-N	260.177	-1.591	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](F)[C@@H]2O)c(=O)[nH]1	28636634	VDOWHLFGBWKXJC-GJZVLKFRSA-N	285.235	-1.710	0	40	CAAB	
CS(=O)(=O)N1CCN(C(=O)Cn2cccn2)CC1	42382931	ARKBWDZNBUCTPP-UHFFFAOYSA-N	272.330	-1.013	0	40	CAAB	
C=CC(=O)OCC(COC(=O)C=C)OC(=O)[C@H](O)CO	2379651	QGKBQQSEWHTVGV-SECBINFHSA-N	288.252	-1.290	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	4775806	PIYAXTGSPRHBFB-UHTZMRCNSA-N	267.245	-1.980	0	40	CAAB	
OC[C@H]1O[C@H](C2SCCS2)[C@H](O)[C@@H](O)[C@@H]1O	39953618	DFHSDRXMVBNFJX-CBQIKETKSA-N	268.356	-1.365	0	40	CAAB	
CC(=O)N1CC(C(=O)N2CCNC[C@H]2C(N)=O)C1	257235228	GWYSDCQQNUSEJZ-VIFPVBQESA-N	254.290	-2.250	0	40	CAAB	
O=c1[nH]c(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@@H](O)[C@@H]1O	5385169	XAQVEZCAWHLGTR-AJFJRRQVSA-N	267.201	-3.086	0	40	CAAB	
CC(C)N[C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O	77264483	KETCWQQGXIYFBX-HLTSFMKQSA-N	252.336	-1.338	0	40	CAAB	biogenic,in-vitro
CC(=O)N1CCN(S(=O)(=O)N(C)C)C[C@H](C(N)=O)C1	257303930	SJIJKTRCMSYXDW-SECBINFHSA-N	292.361	-1.942	0	40	CAAB	
Cn1c(N)c(C(=O)COC(=O)C2CC2)c(=O)n(C)c1=O	3392958	UKAXOFBQGPETQX-UHFFFAOYSA-N	281.268	-1.198	0	40	CAAB	
O=C(O)CNC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4029448	CXCKOTGRTPLISC-NTSWFWBYSA-N	257.206	-2.823	0	40	CAAB	biogenic
CO[C@@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O	4403152	BUWQUXASEJQVDH-SLDVFWOTSA-N	254.235	-3.846	0	40	CAAB	
C[C@H](NC(=O)NCCNC(=O)N[C@@H](C)C(=O)O)C(=O)O	2292959	RDVISZKVVPEWHR-WDSKDSINSA-N	290.276	-1.469	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	3861769	MNLRQHMNZILYPY-MDMHTWEWSA-N	293.272	-2.580	0	40	CAAB	in-man,metabolite
OC[C@@H]1O[C@@H](Sc2ncc[nH]2)[C@H](O)[C@H](O)[C@@H]1O	5545209	QMEXPYMNZUSSLU-WCMLQCRESA-N	262.287	-1.698	0	40	CAAB	
C[C@]1(C(N)=O)CN(S(=O)(=O)N2CCOCC2)CCO1	72379542	JRVJDXWGXZUFJY-SNVBAGLBSA-N	293.345	-1.860	0	40	CAAB	
CCCCNS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O	85397277	YWEPLOSFQSOWSP-UHFFFAOYSA-N	290.345	-1.255	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13CS(=O)C[C@@]53[C@@H]42	104287778	FKFSERNWCZZUMJ-INGDWKLCSA-N	291.332	-1.301	0	40	CAAB	
Nc1nc(O)c2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1	105175993	ZUTSIPKQKRZENB-GFRUICAKSA-N	283.244	-2.274	0	40	CAAB	
CN(C)C[C@@]1(O)CCN(C(=O)Cn2cc(CO)nn2)C1	257306298	STSNBEIOSLLHTJ-LBPRGKRZSA-N	283.332	-1.705	0	40	CAAB	
O=c1ccc2n[nH]nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3852534	NEJMHPHGOOTALN-WXKLWKFWSA-N	268.229	-2.269	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C[C@H](O)CO	4094911	IIFKJMCZIUMZEM-BYPYZUCNSA-N	270.249	-2.938	0	40	CAAB	
CO[C@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	14825990	SXUXMRMBWZCMEN-YYNOVJQHSA-N	258.230	-2.198	0	40	CAAB	in-vitro
N=C1N[C@@H]2[C@H](N1)N(C=O)[C@@H]1N=C(N)N[C@H]1N2C=O	19805539	OFGLNUOVGCXFOI-OMMKOOBNSA-N	252.238	-3.733	0	40	CAAB	
CCOC(=O)CNC(=O)C(=O)NCC(OC)OC	33359469	BZVJOAISKWPBOF-UHFFFAOYSA-N	262.262	-1.599	0	40	CAAB	
CNc1ncnc2c1ncn2O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	166753445	QVJSCOXNRSGOQJ-IOSLPCCCSA-N	297.271	-2.264	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]1	5848	UXUZARPLRQRNNX-CQOARYKOSA-N	285.235	-1.710	0	40	CAAB	
NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O	2390911	OAMLVOVXNKILLQ-BQBZGAKWSA-N	261.278	-1.513	0	40	CAAB	endogenous,in-man
O=C(Cn1ccc(=O)[nH]c1=O)N[C@H]1CCCCNC1=O	40521589	JGHDOCDGTPXWHI-QMMMGPOBSA-N	280.284	-1.679	0	40	CAAB	
CN(Cc1cnn(C)c1)C(=O)CN1CCN(CCO)CC1	69951104	DSJGAWLHDYTFIE-UHFFFAOYSA-N	295.387	-1.012	0	40	CAAB	
Cn1c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c21	4830736	ODRSPRQQKIUEIE-HUEBKHCJSA-N	297.271	-2.676	0	40	CAAB	
CC(C)[C@@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	5231019	WMPHKXHNUNRGGX-BIIVOSGPSA-N	251.304	-1.157	0	40	CAAB	
COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	5387377	SEVAXQQXPYEWBN-UHFFFAOYSA-N	266.257	-1.003	0	40	CAAB	biogenic
C[C@@H](O)CN(CCO)CCN(CCO)C[C@@H](C)O	19361997	YSAUZMCRMDSPAA-VXGBXAGGSA-N	264.366	-1.663	0	40	CAAB	
O=S1(=O)CC[C@@H](S(=O)(=O)N2CCN[C@@H]2O)C1	217370732	NKZWMQHNCASUSV-RQJHMYQMSA-N	270.332	-2.316	0	40	CAAB	
O=C(NCc1nnc2c(O)nccn12)c1ccc(=O)[nH]n1	244909701	ASAZVWSEBVIXOX-UHFFFAOYSA-N	287.239	-1.157	0	40	CAAB	
CCCCCC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	4692126	HXYXZDBHBFMFTN-AJTCFPGGSA-N	277.317	-1.517	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)[nH]1	17422084	LFNMJKPHDLIOKQ-ICKFSKTQSA-N	299.312	-1.317	0	40	CAAB	
NC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	34254319	YMJWCYLPMHAALV-QBFJYBIGSA-N	253.280	-3.876	0	40	CAAB	
CCOC(=O)[C@H]1C(=O)N(CCOC(C)=O)C[C@H]1O	55167381	FGOYRZDJYJGTSP-RKDXNWHRSA-N	259.258	-1.068	0	40	CAAB	
CC(=O)N1CCN(CC(=O)N(C)C)C[C@H](C(N)=O)C1	257229638	FYWWFVGDHJOBRY-JTQLQIEISA-N	270.333	-1.660	0	40	CAAB	
CN(C)CCn1c(CO)nc2c1c(=O)n(C)c(=O)n2C	1668904	BJVVUXDBTGLBAP-UHFFFAOYSA-N	281.316	-1.512	0	40	CAAB	in-vitro
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	4602233	RMXUFBPORJBBEZ-PLAGJLMLSA-N	288.256	-3.183	0	40	CAAB	
O=S1(=O)CC[C@H](NCCO[C@H]2CCS(=O)(=O)C2)C1	40177506	CQXSSBSHSKLFAC-UWVGGRQHSA-N	297.398	-1.033	0	40	CAAB	
Cn1c(N)c(C(=O)CN(CCO)C2CC2)c(=O)n(C)c1=O	63957635	GOCDNVISTPSOSO-UHFFFAOYSA-N	296.327	-1.694	0	40	CAAB	
CNC(=O)[C@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn21	247951303	LZSFTPOQRYHLHD-SECBINFHSA-N	287.345	-1.208	0	40	CAAB	
NC(=O)[C@H]1CN(c2cc(=O)n3ccccc3n2)CCN1	12798942	FJUKCSROVOMFEM-SECBINFHSA-N	273.296	-1.042	0	40	CAAB	
COC(=O)CN1CCN(c2ccc3nnnn3n2)CC1	12892515	YBAQYDUQDMOIML-UHFFFAOYSA-N	277.288	-1.186	0	40	CAAB	
NC(=O)C(NC(=O)Cc1ccccc1F)C(N)=O	12923007	SZKIQMFXVPIYGI-UHFFFAOYSA-N	253.233	-1.176	0	40	CAAB	
C[C@@H](C(=O)NC(N)=O)N1CCC(NS(C)(=O)=O)CC1	54146171	ZLFDICNQBSDBME-ZETCQYMHSA-N	292.361	-1.417	0	40	CAAB	
O=CN1CCN(c2c(NCCNCCO)c(=O)c2=O)CC1	101709728	BZPVSWSHPHTVNY-UHFFFAOYSA-N	296.327	-2.445	0	40	CAAB	
CC(=O)N1CC(C(=O)N2CCN[C@@H](C(N)=O)C2)C1	257269686	MQYLGNHYAIDJJG-SECBINFHSA-N	254.290	-2.250	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(N3CCOCC3)nc21	369879	WISDVJJIZSKFEJ-UHFFFAOYSA-N	251.246	-1.214	0	40	CAAB	
CC(=O)Nc1no[n+]([O-])c1C(=O)N1CCOCC1	4576096	PKHMJHQMOFQEJW-UHFFFAOYSA-N	256.218	-1.261	0	40	CAAB	
C=C(O[C@H]1C=C(C(=O)OC)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)OC	13413418	VTWHFQDOQSSIID-QCLAVDOMSA-N	288.252	-1.746	0	40	CAAB	biogenic,in-vitro
Nc1nc2c(ncn2/C=C2/CC2(CO)CO)c(=O)[nH]1	27651900	KMUNHOKTIVSFRA-KXFIGUGUSA-N	263.257	-1.083	0	40	CAAB	investigational
CNC(=O)NC(=O)CN1CCC(NS(C)(=O)=O)CC1	65587043	ZHAGABZOIDYEEZ-UHFFFAOYSA-N	292.361	-1.544	0	40	CAAB	
COCC(=O)NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O	96296100	AUIDDRQRFUTWOH-FOGDFJRCSA-N	284.316	-1.610	0	40	CAAB	biogenic,in-vitro
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(COC[C@@]516)[C@H]2[C@@H]43	104188469	FWUYOYYYNCHIIG-RAEUIWAVSA-N	259.265	-1.034	0	40	CAAB	
O=C(O)CNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4530266	QEHGETHQXBNOTO-DAXDWZTDSA-N	253.207	-4.377	0	40	CAAB	
OC[C@@H]1O[C@@H](Sc2ncc[nH]2)[C@@H](O)[C@H](O)[C@@H]1O	5545211	QMEXPYMNZUSSLU-SHGPDSBTSA-N	262.287	-1.698	0	40	CAAB	
NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O	6092942	HQSKKSLNLSTONK-SNVBAGLBSA-N	295.295	-1.421	0	40	CAAB	
CN1C(=O)N(C)[C@H](NNC(N)=S)[C@@H]1NNC(N)=S	12416632	AEINPRRQVGRUME-ZXZARUISSA-N	292.394	-2.689	0	40	CAAB	
C[C@H](OC(=O)CN1CSCC1=O)C(=O)NC(N)=O	22504602	MGVBRJNRFURSJE-YFKPBYRVSA-N	275.286	-1.354	0	40	CAAB	
CCN(CC)S(=O)(=O)N1CCN(CC(N)=O)CC1	48251565	QQRODALUZHVUMB-UHFFFAOYSA-N	278.378	-1.324	0	40	CAAB	
O=C(Cn1cnnn1)Nc1cc(-n2cncn2)ncn1	96025258	KLONUUFMFITFRB-UHFFFAOYSA-N	272.232	-1.318	0	40	CAAB	
NC(=O)NOC[C@@H]1NC(=O)[C@@H](CONC(N)=O)NC1=O	18008907	LUVWSAWYMBXARG-ZXZARUISSA-N	290.236	-3.831	0	40	CAAB	
O=S1(=O)CC[C@@H](NCCO[C@@H]2CCS(=O)(=O)C2)C1	40177503	CQXSSBSHSKLFAC-NXEZZACHSA-N	297.398	-1.033	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=S)[nH]1	55376713	OTDJAMXESTUWLO-WUZBBMAGSA-N	299.312	-1.317	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2CCN1CCOCC1	72226873	ONLFEODDTLRUAH-UHFFFAOYSA-N	294.315	-1.662	0	40	CAAB	
CO[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1cnc2c(O)ncnc21	256673549	HPHXOIULGYVAKW-TXRROPDSSA-N	282.256	-1.203	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1N	4822888	CUTRTWYHQBIEJI-JYWDVDNRSA-N	296.287	-2.653	0	40	CAAB	
CC(C)CNS(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1O	7951916	OZFHOVZIPZKRGC-YUMQZZPRSA-N	271.360	-1.280	0	40	CAAB	in-vitro
O=C(NCO)N(CO)[C@@]1(CO)C(=O)NC(=O)N1CO	209933603	CHUZDWOCSGISNS-MRVPVSSYSA-N	278.221	-3.912	0	40	CAAB	
O=Cc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	1462568	OLZAGZCCJJBKNZ-WJTVCTBASA-N	284.264	-1.322	0	40	CAAB	biogenic
CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@@H]1O	5291797	SSKIKIHFNHSINB-QGOVLLJGSA-N	286.244	-2.441	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2C[C@H](N)[C@H](CO)O2)c(=O)[nH]1	34285679	HOQBPAWPBCAUGA-ZLUOBGJFSA-N	266.261	-1.691	0	40	CAAB	
CS(=O)(=O)N1C[C@@H](O)[C@H](NC(=O)c2ccccn2)C1	1848354302	VQFKIMBFVLGANS-NXEZZACHSA-N	285.325	-1.184	0	40	CAAB	
CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO	93095	JHRBFCTUZYXXKX-RXMQYKEDSA-N	269.261	-2.182	0	40	CAAB	
O=C(O)COCC(=O)NCCCN1CCOCC1	12469754	VYTSLLIERGFFJI-UHFFFAOYSA-N	260.290	-1.074	0	40	CAAB	
Cc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c(=O)[nH]c1=O	38393337	TYYUAZVXLRMUMN-SZVQBCOZSA-N	270.241	-2.135	0	40	CAAB	
CC(=O)N[C@H]1CCN(CC(=O)N2CCOCC2)CC[C@@H]1O	257338564	YXYYEWDSQGRDEQ-STQMWFEESA-N	299.371	-1.193	0	40	CAAB	
CC(=O)c1cn(N2CCN(C)CC2)c(=O)[nH]c1=O	1397127	OWJOUBFGQOWSDS-UHFFFAOYSA-N	252.274	-1.377	0	40	CAAB	
NCC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)NCC(=O)O	100497895	HUBDAQAXLBPWSP-BQBZGAKWSA-N	269.261	-2.498	0	40	CAAB	
O=c1[nH]c(NO)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4963332	FIVISIYENNPLER-PXMDKTAGSA-N	299.243	-2.468	0	40	CAAB	
O=C(Cn1nc(-n2cncn2)ccc1=O)N1CCNC1=O	40119269	AFFYIDKXUBJQSH-UHFFFAOYSA-N	289.255	-1.624	0	40	CAAB	
O=C(NCCNCCO)C(=O)Nc1n[nH]c2ncccc12	44891883	NKHCBINRYAZELS-UHFFFAOYSA-N	292.299	-1.406	0	40	CAAB	
COCCNC(=O)c1nc(CC(=O)N2CCOCC2)no1	44917014	WDFNLMQJKLWJJI-UHFFFAOYSA-N	298.299	-1.153	0	40	CAAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CCC(=O)O)C1	257265587	LZHMQOXMGKSZJB-JTQLQIEISA-N	299.327	-1.096	0	40	CAAB	
NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	4773850	GVSGUDGNTHCZHI-HUEBKHCJSA-N	266.261	-2.014	0	40	CAAB	in-vitro,metabolite
Nc1ncnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	4964037	RDPTWPVOUPSVOZ-HAVMAKPUSA-N	268.233	-2.585	0	40	CAAB	in-vitro
Nc1nc(=O)c2c(ncn2C[C@H](O)[C@H](O)CO)[nH]1	5117736	UMTFQVFOBKFZFN-CRCLSJGQSA-N	255.234	-2.584	0	40	CAAB	in-vitro
CS(=O)(=O)N1CCN(S(C)(=O)=O)C(=O)C1	5515265	XWVHKEYUNUEPGA-UHFFFAOYSA-N	256.305	-1.950	0	40	CAAB	
NC(=O)CN1CC[C@H](NC(=O)[C@H]2CCCN2)C1=O	26577978	QXHVGEXNEZRSGG-SFYZADRCSA-N	254.290	-2.059	0	40	CAAB	
C[C@]1(O)[C@@H](n2cnc3c(N)ncnc32)O[C@@H](CO)[C@H]1O	28527730	PASOFFRBGIVJET-IBESJACDSA-N	281.272	-1.590	0	40	CAAB	
CN(CCO)CCOC(=O)N[C@H]1C=CS(=O)(=O)C1	40168409	SNBUUEIAFLESTJ-VIFPVBQESA-N	278.330	-1.053	0	40	CAAB	
CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21	44699728	OVYNGSFVYRPRCG-XJCFNFQFSA-N	297.271	-2.033	0	40	CAAB	in-vitro
O=CN1CCN(c2c(NCCOCCO)c(=O)c2=O)CC1	101709390	QKCCUYYNYHACAP-UHFFFAOYSA-N	297.311	-2.018	0	40	CAAB	
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc12	4990793	QJRMOKUTZGNUQR-XNDJQWLSSA-N	293.279	-1.410	0	40	CAAB	
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1	20465001	KISRRQIUHJTJEN-RSLMWUCJSA-N	288.344	-1.666	0	40	CAAB	biogenic,in-vitro
CC(C)N(C)S(=O)(=O)NCCNS(C)(=O)=O	58313152	XRWRAIXTELTRRV-UHFFFAOYSA-N	273.380	-1.290	0	40	CAAB	
N=C1NC(=O)[C@]2(C(N)=O)[C@H](c3ccccc3)[C@@]12C(N)=O	100252241	TZAXGFLIXIPRJC-HYJLZEBJSA-N	272.264	-1.166	0	40	CAAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NCCO)c2ccccc21	101449194	FMJXJQYFBLXUPT-JTQLQIEISA-N	277.280	-1.071	0	40	CAAB	
CC1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O	102968039	GFDUSNQQMOENLR-QRYDPKPESA-N	284.268	-1.054	0	40	CAAB	
O=C(O)[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O	4095578	AIQDYKMWENWVQJ-QIUUJYRFSA-N	274.118	-3.012	0	40	CAAB	endogenous,in-man
Nc1nc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2c(=O)[nH]1	17428495	ZUTSIPKQKRZENB-FJFJXFQQSA-N	283.244	-2.687	0	40	CAAB	
NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1	2561056	BVQMQRWLLWQCLL-DTWKUNHWSA-N	251.290	-1.244	0	40	CAAB	
C[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	5385822	WKCPETHKZWDBLE-NDBSEGGWSA-N	259.218	-3.068	0	40	CAAB	
COC(=O)[C@@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N=C(O)[C@@H]21	31772023	BGJVXQABQJFUEO-XUSYNCDOSA-N	270.241	-1.208	0	40	CAAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NCC(=O)O	4361921	CYEHGPOFDLEWQG-BQBZGAKWSA-N	280.302	-1.428	0	40	CAAB	
O=c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]1	5766334	ZXUIESNWDQZRFE-YDKLNOGMSA-N	289.244	-3.725	0	40	CAAB	
O=C1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CCN1	102997979	YWQWWNHVZUXCAW-AOOOYVTPSA-N	291.307	-1.104	0	40	CAAB	
C[C@H](O)CNC(=O)C(=O)NCCCN1CCOCC1	170369890	ILGJQBWCNPLDNS-JTQLQIEISA-N	273.333	-1.678	0	40	CAAB	
CC(=O)N[C@H](Cn1cc(C(N)=O)ccc1=N)C(=O)O	2041735	BHMBTWKVPOPALB-MRVPVSSYSA-N	266.257	-1.344	0	40	CAAB	
Nc1ncnc2[nH]c(S[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	4830970	FYZLVKSABGZYQZ-HFXAWCPLSA-N	299.312	-1.534	0	40	CAAB	
CC(C)CCNC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	585294324	XXHOYOYRTZMNQL-VSSNEEPJSA-N	263.334	-1.536	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C[C@@H](O)CO	4094912	IIFKJMCZIUMZEM-SCSAIBSYSA-N	270.249	-2.938	0	40	CAAB	
O=C(O)/C=C/c1cn([C@@H]2OC[C@@H](CO)[C@H]2O)c(=O)[nH]c1=O	4277215	OKZXFIFRXLDNKI-GVYPOAJOSA-N	298.251	-1.867	0	40	CAAB	
CN(C)S(=O)(=O)NCCNS(=O)(=O)N(C)C	27957308	KXZSFZNXYWIMGU-UHFFFAOYSA-N	274.368	-2.222	0	40	CAAB	
CNC(=S)NN[C@]1(CO)O[C@H](CO)[C@H](O)[C@@H]1O	253568948	LVXFASFUAPXXSA-FZGKIIIMSA-N	267.307	-3.614	0	40	CAAB	
CC(=O)N[C@H]1[C@H](OC(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4042594	PXQDIFJAITZUPX-ILAIQSSSSA-N	277.317	-1.255	0	40	CAAB	biogenic
NC(=O)c1[nH]nc([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1O	5085275	XESARGFCSKSFID-ZAQBXJJCSA-N	259.218	-2.632	0	40	CAAB	
CCOC(=O)/C(=C\[C@H](C(N)=O)C(=O)OCC)C(N)=O	5459941	QQVWAYLCTFXHDG-XOQWBGJWSA-N	272.257	-1.374	0	40	CAAB	
OC[C@@H]1O[C@@H](n2cnc3c(O)nc(F)nc32)[C@H](O)[C@@H]1O	8653355	RHLSRGWIGPHHJW-HAVMAKPUSA-N	286.219	-1.718	0	40	CAAB	
N[C@@H]1C[C@@H](O)CN(C(=O)Cn2ccnc2)C[C@H]1O	257331253	XRZTVSJFUULKKB-OPRDCNLKSA-N	254.290	-1.836	0	40	CAAB	
O[C@@H]1[C@H](O)CCN(C2COC2)C[C@H]1N1CCOCC1	1615155763	QCUAYFNHEONAHP-UPJWGTAASA-N	272.345	-1.487	0	40	CAAB	
CCOC(=O)[C@@H]1NC(=O)[C@H](C(=O)OCC)NC1=O	1582195	PWTPLIFAJMWEDJ-PHDIDXHHSA-N	258.230	-1.904	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4188103	PAECLWKKOWTEJJ-JKHDZATESA-N	297.271	-2.619	0	40	CAAB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2N)c(=O)[nH]c1=O	4962985	CABJGXNRAVHXCN-IWYOCHMKSA-N	287.272	-3.216	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=S)[nH]1	12958495	OTDJAMXESTUWLO-GFRUICAKSA-N	299.312	-1.317	0	40	CAAB	in-vitro
NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	38580950	JUWYSPSHBRXOGR-UUOKFMHZSA-N	282.260	-2.720	0	40	CAAB	
Cc1nc2n(n1)C[C@@H](NCC(=O)N1CCNC(=O)C1)CC2	72268061	ZMQXWXYKKWCEKL-JTQLQIEISA-N	292.343	-1.551	0	40	CAAB	
CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)C(=O)C1	217347580	SKEYKAXNIDURAK-BDAKNGLRSA-N	290.341	-1.775	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1C[C@@H](N)[C@@H](O)[C@H]1O	257324368	WOKQQQHPTQJHRF-ROHCDXGRSA-N	250.262	-1.598	0	40	CAAB	
COCCN1CCO[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21	1565547250	HEWOZAZNGNKOHL-MNOVXSKESA-N	295.343	-1.013	0	40	CAAB	
CC(=O)N1C(=O)N(C(C)=O)[C@H]2[C@@H]1N=C(O)N2[N+](=O)[O-]	3204383	RUBJYANMTBMPQQ-PHDIDXHHSA-N	271.189	-1.110	0	40	CAAB	
CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N1CCNC(=O)C1	48314580	UOBAQBXOBYLRIC-SECBINFHSA-N	291.373	-1.091	0	40	CAAB	
O=S(=O)(CCO)CC[C@@H](O)S(=O)(=O)CCO	55167260	AWCMZLTVPIPWQK-ZETCQYMHSA-N	276.332	-2.491	0	40	CAAB	
CN1CCO[C@@H](CNCC(=O)N2CCCC[C@@H]2C(N)=O)C1	69895667	ZXYVJMPBMPXOOS-NWDGAFQWSA-N	298.387	-1.227	0	40	CAAB	
NC[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21	257275012	NNPFKPYWLBRSLD-SQEXRHODSA-N	264.289	-1.350	0	40	CAAB	
CS(=O)(=O)NCC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257309900	UCWBEEQDPKQUAH-NXEZZACHSA-N	291.373	-1.797	0	40	CAAB	
C=CC(=O)N[C@@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2314759	WPCNEQNPBYEKHY-XPUUQOCRSA-N	283.327	-1.268	0	40	CAAB	
COC(=O)[C@@H]1N[C@](C)(C(=O)OC)[C@@H]2C(=O)NC(=O)[C@H]12	5567277	BGJVXQABQJFUEO-FWZWIHGASA-N	270.241	-2.048	0	40	CAAB	
CCOC(=O)N1CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21	217359129	WEUSVEKWDUJVGH-RQJHMYQMSA-N	262.287	-1.260	0	40	CAAB	
CCCCOC(=S)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	222352744	LFHBDQBNOIQVEP-MQIGXGKASA-N	295.357	-1.523	0	40	CAAB	
O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=S)[nH]1	1996086	TVCBDTCUOVDLNZ-RRNYIBRJSA-N	261.259	-2.088	0	40	CAAB	
COC[C@H]1CN(C(=O)CO)CCN(S(C)(=O)=O)C1	72374469	QJXFHYIQRDMJFO-VIFPVBQESA-N	280.346	-1.655	0	40	CAAB	
CN(C)C[C@@]1(O)CCN(C(=O)Cn2cccnc2=O)C1	257304331	SLBURQKDMANNAA-ZDUSSCGKSA-N	280.328	-1.232	0	40	CAAB	
Cn1cnc(C(=O)N[C@]23C[C@H]2CN(S(C)(=O)=O)C3)n1	1565555664	MNCDBIZPFVLZCN-XVKPBYJWSA-N	285.329	-1.421	0	40	CAAB	
O=C(O)C[C@@H](NC(=O)CP(=O)(O)O)C(=O)O	1756826	ZZKNRXZVGOYGJT-GSVOUGTGSA-N	255.119	-1.792	0	40	CAAB	in-man
CCNC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	23115374	FJIJNDRSBDVHKE-UHFFFAOYSA-N	251.246	-1.441	0	40	CAAB	
CC(C)OCCCNC(=O)NC(C(N)=O)C(N)=O	29723758	XJGFLPABCIYNLY-UHFFFAOYSA-N	260.294	-1.560	0	40	CAAB	
CC(=O)N1CCN(CC(N)=O)C[C@@H](C(=O)N(C)C)C1	257309498	UBEIWMYQRITECM-SNVBAGLBSA-N	270.333	-1.660	0	40	CAAB	
CNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4718459	ISWTXTWJONWIEN-HUEBKHCJSA-N	296.287	-1.938	0	40	CAAB	
COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	14512634	ZXIATBNUWJBBGT-JAGXHNFQSA-N	274.229	-2.843	0	40	CAAB	
O=C(c1[nH]nc2c1CNCC2)N1CCN(CCO)CC1	42783811	QONPKWMJQWINJF-UHFFFAOYSA-N	279.344	-1.195	0	40	CAAB	
CNC(=O)CN1CCC(NS(N)(=O)=O)CC1	65447783	WDBAXZZXYOZUFN-UHFFFAOYSA-N	250.324	-2.010	0	40	CAAB	
CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	217359891	STHNJBDPWLMRJU-VHSXEESVSA-N	292.357	-1.082	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)Cc2cccnc2)C[C@H]1O	257206300	BCTKZHODRLVOMG-GHMZBOCLSA-N	299.352	-1.255	0	40	CAAB	
CNC(=O)[C@@H]1CN(C(=O)CO)CCN(C2CCOCC2)C1	257213182	CGMAUWZRFVLHRW-NSHDSACASA-N	299.371	-1.336	0	40	CAAB	
CC(=O)N[C@@H]1[C@H](OC(C)(C)C)O[C@H](CO)[C@@H](O)[C@H]1O	1074254	PXQDIFJAITZUPX-XXFSISAASA-N	277.317	-1.255	0	40	CAAB	
CC(C)C[C@H](NC(=O)[C@H]1CCCN1)C(=O)NCC(N)=O	2384937	NOOJLZTTWSNHOX-ZJUUUORDSA-N	284.360	-1.129	0	40	CAAB	
C[C@@]1(C(N)=O)CN(C(=O)Cn2cccn2)CCO1	72378252	VVSVDIVIPDZVBP-NSHDSACASA-N	252.274	-1.014	0	40	CAAB	
C[C@@H](O)CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	136674110	TUWUCUHEEAQPQK-ZZLGJBLRSA-N	280.317	-1.646	0	40	CAAB	biogenic,in-vitro
CN1CCO[C@](C)(C(=O)NCCN2CCNC2=O)C1	257249746	JJPMTVZUBOOHGU-LBPRGKRZSA-N	270.333	-1.152	0	40	CAAB	
CC(=O)N[C@H]1C[C@@](O)(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O	3838741	XJOOJHSJFMCBDD-QJSROADHSA-N	289.288	-3.661	0	40	CAAB	biogenic,in-vitro
Nc1nc(=O)n2ccn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5462236	ZQUTYCUKRGSIGL-BDVNFPICSA-N	283.244	-2.915	0	40	CAAB	
Nc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	22048999	YBTWWWIJBCCYNR-BYPJNBLXSA-N	259.218	-3.270	0	40	CAAB	in-vitro
O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H]1CCS(=O)(=O)C1	40476569	ZSFKGWIKPQAIKY-SSDOTTSWSA-N	287.297	-2.160	0	40	CAAB	
Cn1c(=O)c2c(nc(N)n2CC(N)=O)n(C)c1=O	72226894	ARWODILNORSVGP-UHFFFAOYSA-N	252.234	-2.499	0	40	CAAB	
O=c1cc2n(c(=O)[nH]1)[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)[C@@H]2CCO	102918205	PWMCYEQTMFUEHJ-NMINTSQNSA-N	270.241	-2.365	0	40	CAAB	
COCC(=O)N1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1	257216093	CTBJEFAAZWYMCO-MRVPVSSYSA-N	293.345	-2.162	0	40	CAAB	
OC[C@@H]1O[C@@H](c2ccco2)O[C@@H]([C@H](O)CO)[C@H]1O	4743020	YZNXOCVTNIERFC-VQFQEQAESA-N	260.242	-1.231	0	40	CAAB	
Cc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5158668	SOTIPZUHKSPAMN-POYYFJLXSA-N	282.256	-1.960	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	5200349	VGONTNSXDCQUGY-ACZMJKKPSA-N	252.230	-1.240	0	40	CAAB	biogenic,in-vitro
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2c1CCCC2	5566998	JOQQLBHFZDFOSZ-XNDJQWLSSA-N	298.295	-1.973	0	40	CAAB	
Cn1c(=O)c2cc(C(=O)O)c(=O)n(C)c2n(C)c1=O	26423221	HIWOWRIAAQWIGX-UHFFFAOYSA-N	265.225	-1.366	0	40	CAAB	
CCN(CC(=O)NC)S(=O)(=O)N1CCOCC1	48252660	HDHQRNJQBWTYKO-UHFFFAOYSA-N	265.335	-1.369	0	40	CAAB	
NCC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)NCC(=O)O	100497892	HUBDAQAXLBPWSP-RQJHMYQMSA-N	269.261	-2.498	0	40	CAAB	
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2[nH]1	4715027	LBMJXDRTHCOBGU-LMLFDSFASA-N	268.269	-1.329	0	40	CAAB	
NC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	5104173	VHJIMUAZUXZDJV-MLQRGLMKSA-N	287.228	-2.749	0	40	CAAB	
NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O	225512564	QPAWLPVQHASPTC-ZDHGETPDSA-N	286.328	-1.520	0	40	CAAB	biogenic,in-vitro
Cc1nn(C)cc1CCC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585284568	JXBNXHQYZCOUSM-WZRBSPASSA-N	283.328	-1.102	0	40	CAAB	
Cn1c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c21	4830735	ODRSPRQQKIUEIE-HGOUYRHRSA-N	297.271	-2.676	0	40	CAAB	
COC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	225456440	ZPSJPRVORZWSKK-POYYFJLXSA-N	282.256	-1.615	0	40	CAAB	biogenic,in-vitro
COCCNC(=O)CN(C)CC(=O)N1CCOCC1	7779228	QNZYZGJPBBSIGU-UHFFFAOYSA-N	273.333	-1.460	0	40	CAAB	
Nc1ccn(C[C@H](CO)OCP(=O)(O)O)c(=O)n1	28762983	VWFCHDSQECPREK-ZCFIWIBFSA-N	279.189	-1.662	0	40	CAAB	in-man
CNc1ncnc2c1ncn2[C@H]1C[C@@H](N)[C@H](O)[C@@H]1O	257240649	HUNHJRNLLROPJD-CRYJXSNHSA-N	264.289	-1.138	0	40	CAAB	
NCC(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O	2556605	SFCOXCGPYJRFKD-UHFFFAOYSA-N	286.244	-3.215	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CNC(CO)(CO)CO	5201842	MIGINJSMMPIOMF-UYXSQOIJSA-N	285.293	-5.272	0	40	CAAB	
O=P(O)(O)OC[C@H]1S[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	39044667	NEOSARGPNYBRLE-VFUOTHLCSA-N	276.203	-2.388	0	40	CAAB	
C[C@H]1CCN(S(=O)(=O)N2CCO[C@H](C(N)=O)C2)C1	95465728	CKVYAUALAKCYTK-IUCAKERBSA-N	277.346	-1.241	0	40	CAAB	
CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	217348200	OPFVTNVACFXDHY-ZJUUUORDSA-N	276.358	-1.302	0	40	CAAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@H]3N[C@H]2C1	217416057	NXTOLUUGNGIAKO-SOSBWXJGSA-N	266.344	-2.490	0	40	CAAB	
COc1nc(OC)nc(N2CCO[C@@](C)(C(N)=O)C2)n1	257336382	YOEDQXOQJNOXRE-LLVKDONJSA-N	283.288	-1.031	0	40	CAAB	
OCc1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2053	NGFMICBWJRZIBI-WJTVCTBASA-N	286.280	-1.642	0	40	CAAB	biogenic,in-vitro
COc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1C	4958288	QQHJIFDQYYTTCF-ODHVRURNSA-N	272.257	-1.828	0	40	CAAB	
CC(=O)NCCNC(=O)CN1CCCN(C(C)=O)CC1	11419769	ZKVBUTXCWSHMRO-UHFFFAOYSA-N	284.360	-1.207	0	40	CAAB	
Nc1nc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F	16698385	STRZQWQNZQMHQR-UNGCPHIMSA-N	261.209	-2.424	0	40	CAAB	
O=C(c1cnccn1)N1CC(N2C(=O)CNC2=O)C1	245015184	LPLZLQGCDUOBMC-UHFFFAOYSA-N	261.241	-1.147	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1Cl	402823	NJCXGFKPQSFZIB-LYFYHCNISA-N	262.649	-1.169	0	40	CAAB	
Cn1c(=O)c2c(ncn2CCC(=O)O)n(C)c1=O	489340	ZYUPLDFSBVJNIH-UHFFFAOYSA-N	252.230	-1.092	0	40	CAAB	biogenic
O=c1nc(NO)cnn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4880111	MFWQZOOSIZPUQD-CDGOZMSNSA-N	260.206	-2.949	0	40	CAAB	
O=c1cc([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]1	4934098	YZQDTZMONWBYON-XVFCMESISA-N	262.218	-3.828	0	40	CAAB	
O=C(Nc1cccc(O)c1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411520	AMELDRCRBINBCA-ZNSHCXBVSA-N	287.268	-2.233	0	40	CAAB	
Cc1cn([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4804743	VVJYUAYZJAKGRQ-MAUMQABQSA-N	272.257	-2.153	0	40	CAAB	
NC(=O)c1csc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	5430821	FVRDYQYEVDDKCR-BDVNFPICSA-N	260.271	-1.604	0	40	CAAB	
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O	56874962	BGWGXPAPYGQALX-KVTDHHQDSA-N	260.135	-3.103	0	40	CAAB	in-vitro
O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	525876	VGONTNSXDCQUGY-VQVTYTSYSA-N	252.230	-1.240	0	40	CAAB	biogenic,in-vitro
Cn1c(O)c(C(=O)Cn2ccnc2)c(=O)n(C)c1=O	1394916	QZUGUASUGDADBP-UHFFFAOYSA-N	264.241	-1.131	0	40	CAAB	
CCC1(NC(=O)CNC(C)=O)C(=O)NC(=O)NC1=O	1752367	RYSOOOVEOWZWAB-UHFFFAOYSA-N	270.245	-2.247	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)NCCO	23115380	XUMMJIDWBCTLDC-UHFFFAOYSA-N	267.245	-2.468	0	40	CAAB	
CO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21	34283520	OVYNGSFVYRPRCG-GAWUUDPSSA-N	297.271	-2.033	0	40	CAAB	in-vitro
CNc1ncnc2ncn([C@H]3C[C@@H](N)[C@@H](O)[C@H]3O)c12	257321458	WBTNMOPUQDEDKQ-BUVSBJAHSA-N	264.289	-1.138	0	40	CAAB	
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCOCCO	2712787	PRBMERLKESVZBF-UHFFFAOYSA-N	257.246	-2.269	0	40	CAAB	
O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1	4521968	TVCBDTCUOVDLNZ-HTPUFBNKSA-N	261.259	-2.088	0	40	CAAB	
Nc1ncnc2c1cnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4823614	BIGZBYVPTZEYRU-MPXCPUAZSA-N	267.245	-1.980	0	40	CAAB	
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4823727	DVGWFQILDUEEGX-HAVMAKPUSA-N	282.260	-2.398	0	40	CAAB	
NC(=S)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	5012830	VZTADWPDAKDQRU-HFXAWCPLSA-N	274.302	-2.289	0	40	CAAB	
CN(N)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5202760	WQYBASCWOWWTKO-POYYFJLXSA-N	296.287	-2.252	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2c1CCCC2	5567001	JOQQLBHFZDFOSZ-MIZYBKAJSA-N	298.295	-1.973	0	40	CAAB	
CC(=O)NOC[C@H]1NC(=O)[C@@H](CONC(C)=O)NC1=O	1585389	SGCNGWXSUANSAJ-HTQZYQBOSA-N	288.260	-2.895	0	40	CAAB	
OCCN(CCO)CCCN(CCO)CCO	1615341	GQWZUTDDXCABHT-UHFFFAOYSA-N	250.339	-2.050	0	40	CAAB	
CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3871207	VQAYFKKCNSOZKM-POYYFJLXSA-N	281.272	-1.521	0	40	CAAB	
C=C(O[C@H]1C=C(C(=O)OC)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	13413424	VTWHFQDOQSSIID-SGIHWFKDSA-N	288.252	-1.746	0	40	CAAB	biogenic,in-vitro
Nc1nc(N)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2n1	14418138	NOLHIMIFXOBLFF-JKUQZMGJSA-N	266.261	-1.369	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCc1ccccc1	34363821	GXNAHMSFQNFFSO-UMSGYPCISA-N	271.313	-1.788	0	40	CAAB	
NC(=O)CN1CCC(NC(=O)c2ccc(O)nn2)CC1	44907070	ORHNIELHRYHMAI-UHFFFAOYSA-N	279.300	-1.138	0	40	CAAB	
O=C(OCc1nc[nH]n1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	95889596	HOYRAVSFLFXBCY-JBBNEOJLSA-N	275.217	-2.103	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](F)[C@@H]1O	12618466	QCDAWXDDXYQEJJ-OHTRTQPWSA-N	269.236	-1.003	0	40	CAAB	
CCOC[C@H](O)CNCCNC[C@@H](O)COCC	22584246	XLBFUPPGAMEJMM-VXGBXAGGSA-N	264.366	-1.040	0	40	CAAB	
O=C(O)[C@H]1COCCN1C(=O)CN1CSCC1=O	88373662	IPBAVFFUOQHGGV-SSDOTTSWSA-N	274.298	-1.169	0	40	CAAB	
NC(=O)C[C@@](O)(C(=O)O)[C@H](C(N)=O)C(=O)C(=O)O	1726378	HAUQKDLROJGDIF-SUZIUWRMSA-N	262.174	-3.567	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1	4557081	OTDJAMXESTUWLO-PXMDKTAGSA-N	299.312	-1.317	0	40	CAAB	
Nc1nc(=S)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	4557083	OTDJAMXESTUWLO-HFXAWCPLSA-N	299.312	-1.317	0	40	CAAB	
O=Cc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5019874	BGOFCVIGEYGEOF-CKIKVBCHSA-N	284.264	-1.322	0	40	CAAB	
C[C@H](N)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	5439360	HKCPYXFUQPLJOF-UMDIDJOMSA-N	250.251	-3.750	0	40	CAAB	
O=S1(=O)CCN([C@H]2CCS(=O)(=O)C2)CC1	31740754	GFGLIBVENUUBPL-QMMMGPOBSA-N	253.345	-1.096	0	40	CAAB	
NC(=O)C[C@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)O	36870710	XPCBJRSETPYGNX-RQJHMYQMSA-N	292.313	-1.744	0	40	CAAB	
Cn1nc2c(cc1=O)CN(CC(=O)N1CCNC1=O)CC2	76064789	IJMKIEJRNNOEPZ-UHFFFAOYSA-N	291.311	-1.310	0	40	CAAB	
O=S1(=O)CC[C@@H](NN[C@@H]2CCS(=O)(=O)C2)C1	95620093	LABKHPMPKSIBMF-HTQZYQBOSA-N	268.360	-1.545	0	40	CAAB	
C[C@H](O[C@H]1[C@H](N)[C@@H](O)O[C@@H](CO)[C@@H]1O)C(=O)O	2061000429	MSFSPUZXLOGKHJ-YXGHPGITSA-N	251.235	-2.758	0	40	CAAB	
O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H](O)[C@H](O)[C@@H]1O	4100790	SOONKKMMJCQOLI-XRZDUACRSA-N	260.286	-1.112	0	40	CAAB	
Nc1nc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n[nH]1	5472789	UBIGEYRFBPMMQC-RXMQYKEDSA-N	291.358	-1.218	0	40	CAAB	
O=c1[nH]c(F)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8653356	RHLSRGWIGPHHJW-HFXAWCPLSA-N	286.219	-2.130	0	40	CAAB	
O=C1CN(C(=O)Cn2ccc(=O)[nH]c2=O)CCN1	21708128	PXVXGNUREAQMFQ-UHFFFAOYSA-N	252.230	-2.505	0	40	CAAB	
CC[C@@H](N)C(=O)N1CCN(S(N)(=O)=O)CC1	38101535	JKYWNZAUQVJHOD-SSDOTTSWSA-N	250.324	-1.929	0	40	CAAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCc1nnc2ccccn12	42815039	YSOXDXXOHFGKLR-ZETCQYMHSA-N	288.267	-1.056	0	40	CAAB	
O=C1C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1	299817649	MQEPWBMWFIVRPS-PXAVDGNNSA-N	264.230	-2.882	0	40	CAAB	biogenic,in-vitro
O=c1[nH]c(=O)n([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1F	1486430	IXJSKGVGPNZCGA-NRFSWKIWSA-N	262.193	-2.713	0	40	CAAB	
O=c1ccn([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]1	4918798	UPHZGRSLNIQXEG-OVLTXKMTSA-N	258.230	-2.462	0	40	CAAB	
CC(=O)N1C[C@H](NC(=O)CN2CCOCC2)[C@H](C(N)=O)C1	257326270	WWOFNVVOKYRIKQ-MNOVXSKESA-N	298.343	-2.233	0	40	CAAB	
Cn1c(=O)c2c(nc(N(CCO)CCO)n2C)n(C)c1=O	1694256	MDBADRPVSIUQBL-UHFFFAOYSA-N	297.315	-2.238	0	40	CAAB	
NNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4159266	DGKZTAGCCXJUAT-HUEBKHCJSA-N	282.260	-2.277	0	40	CAAB	
Cc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16980248	SOTIPZUHKSPAMN-IZCITBFLSA-N	282.256	-1.960	0	40	CAAB	
O=C(O)C(=O)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2562359	FQHUAUMYHAJTDH-GRCPKETISA-N	268.218	-4.173	0	40	CAAB	
Nc1nc(N)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4353414	ZDTFMPXQUSBYRL-HAVMAKPUSA-N	282.260	-2.398	0	40	CAAB	
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	5132038	JDTUMPKOJBQPKX-GBNDHIKLSA-N	290.161	-3.899	0	40	CAAB	endogenous,in-vitro
OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	6524447	WXTPOHDTGNYFSB-RMPHRYRLSA-N	288.252	-1.724	0	40	CAAB	biogenic,in-vitro
CN(C)[C@@H]1CS(=O)(=O)[C@H]1C1CS(=O)(=O)C1	31716423	DXMIRQBFUJJVRM-SFYZADRCSA-N	253.345	-1.242	0	40	CAAB	
NCC(=O)NCC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)O	100497857	OCFPWXJLIKLFJA-RQJHMYQMSA-N	269.261	-2.498	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=S)[nH]1	1699852	LFNMJKPHDLIOKQ-UUOKFMHZSA-N	299.312	-1.317	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N	1868288	CQKMBZHLOYVGHW-GQTRHBFLSA-N	266.261	-2.014	0	40	CAAB	
CSc1cc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4878515	GURFOMRQWBRJDP-JMNMSDNXSA-N	290.297	-2.130	0	40	CAAB	
N=C(N)NCCC[C@@H](N)C(=O)NCC(=O)NCC(=O)O	5502000	CYXCAHZVPFREJD-ZCFIWIBFSA-N	288.308	-3.106	0	40	CAAB	
O[C@H]1CO[C@@H](N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	12362889	WDQLRJPDYLYTMJ-AUKQGGJJSA-N	281.261	-4.546	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N)c(=O)[nH]1	78175056	ROPTVRLUGSPXNH-AYQXTPAHSA-N	282.260	-2.720	0	40	CAAB	
[N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	146563393	MRUKYOQQKHNMFI-YDKYIBAVSA-N	269.217	-1.534	0	40	CAAB	
C[C@]1(O)C[C@@H](O)CNC[C@@H]1n1cnc2c(N)nc(N)nc21	257225225	FFIYYHCBVABRRF-LTMDPNIMSA-N	293.331	-1.363	0	40	CAAB	
COc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O	25722560	ZXIATBNUWJBBGT-UTSKPXGSSA-N	274.229	-2.843	0	40	CAAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@@H]2C(=O)O)c1=O	37435394	IZDQSHLGECCWJT-MRVPVSSYSA-N	281.268	-1.377	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(COC[C@@]516)[C@H]2[C@H]43	104188464	FWUYOYYYNCHIIG-HGBWIGOGSA-N	259.265	-1.034	0	40	CAAB	
O=c1c2c([nH]c3nc(N4CCOCC4)nn13)CCNC2	110756237	HSUKWPBRJRYFPS-UHFFFAOYSA-N	276.300	-1.100	0	40	CAAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)C(=O)N1	5134566	HEGYGRPHQUGLAX-NWQNCHOTSA-N	278.264	-1.046	0	40	CAAB	
CCn1c(N)c(C(=O)CN2CCC(O)CC2)c(=O)[nH]c1=O	40463508	OMLJABOTCLYCFJ-UHFFFAOYSA-N	296.327	-1.222	0	40	CAAB	
C[C@@H](C(=O)O)N(C)C(=O)CN1C(=O)CN(C)C1=O	54052602	MLRKKGMOOVXAHV-LURJTMIESA-N	257.246	-1.188	0	40	CAAB	
C#CCCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	167603333	KFJNGXGIGJWRMC-BEWSIZLOSA-N	259.258	-2.684	0	40	CAAB	
COCC(=O)N[C@@H]1CN(c2ncnc3[nH]cnc23)C[C@H]1O	1090366053	ZRQVNIIOEQMZBU-HTQZYQBOSA-N	292.299	-1.335	0	40	CAAB	
COc1ncnc2c1cnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1557264	QZBKCOMGHOXFAF-PJFCORBGSA-N	282.256	-1.554	0	40	CAAB	
O=C(O)CN(CC(=O)O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4825406	NNJYRENMDXLMEC-SXILTZBTSA-N	297.260	-4.107	0	40	CAAB	
CC(C)N1C(=O)C[C@@H](NC(=O)C(=O)NC2CC2)C1=O	75109522	KHUNXIJGUVAZDT-MRVPVSSYSA-N	267.285	-1.083	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	1532637	NYHBQMYGNKIUIF-GIMIYPNGSA-N	283.244	-2.687	0	40	CAAB	
CNC(=O)[C@@]1(C)CN(S(=O)(=O)N(C)C)CCO1	72379278	PXAKAUKKBSTNPC-SECBINFHSA-N	265.335	-1.370	0	40	CAAB	
Cn1cc(Cc2cn(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	12505565	PWNPYFFECLSIFM-UHFFFAOYSA-N	292.295	-1.928	0	40	CAAB	
CO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	13546402	RFCQJGFZUQFYRF-VCGXYPBASA-N	257.246	-1.909	0	40	CAAB	in-vitro
CO[C@@H]1[C@H](CO)O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H]1O	83290875	ABXDBVMGRKZFRC-OZBAJCLESA-N	282.256	-1.615	0	40	CAAB	biogenic,in-vitro
O=C(O)CC[C@H](C(=O)O)N(CC(=O)O)CC(=O)O	5112940	VCVKIIDXVWEWSZ-RXMQYKEDSA-N	263.202	-1.224	0	40	CAAB	
O=c1nc(N2CCCC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5496461	ZFIUCFWZYKWSQR-GMNPVEAJSA-N	297.311	-1.545	0	40	CAAB	
Nc1nc2c(nc(N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17376080	FNXPTCITVCRFRK-WCHFOYDZSA-N	298.259	-3.105	0	40	CAAB	
CNC(=O)CN1CCO[C@H]2CN(CC(C)(C)O)C[C@H]21	96081703	NYDYOYAJWLFGEO-MNOVXSKESA-N	271.361	-1.112	0	40	CAAB	
O=[N+]([O-])N1[C@H]2OC3O[C@@H]2N([N+](=O)[O-])[C@H]2OC3O[C@@H]21	100672247	XXEQEMFCUFXLME-WAPXTVQFSA-N	262.134	-1.949	0	40	CAAB	
NC(=O)C1=CC=CN([C]2O[C@H](CO)[C@@H](O)[C@H]2O)C1	1560411671	NLCLXWPWDOUJAZ-IWSPIJDZSA-N	255.250	-2.170	0	40	CAAB	
Nc1cc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1N	5462250	UTVYRLCIIIIABF-PPZZJSARSA-N	297.271	-2.895	0	40	CAAB	
NC(=O)c1cnn2ccn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	5554434	ZICQDBREULUGSK-PRKAOEEVSA-N	282.256	-2.154	0	40	CAAB	
N=C(N)NCCC[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O	5612972	COFDJMWKOKOPRO-YUMQZZPRSA-N	292.361	-1.520	0	40	CAAB	
O=C(NC[C@H](O)Cn1ccccc1=O)c1ccc(=O)[nH]n1	96124324	ITSDQSRMUKWIGE-VIFPVBQESA-N	290.279	-1.278	0	40	CAAB	
O=P(O)(O)OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O	101132890	HXRNACQBNUPKDX-KCDKBNATSA-N	260.135	-3.103	0	40	CAAB	
O=C1CO[C@@H]2CCN(CC(=O)N3CCOCC3)C[C@@H]2N1	257225252	FFLIPEVONBJKGE-WDEREUQCSA-N	283.328	-1.566	0	40	CAAB	
CC(C)[C@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	5230949	WMPHKXHNUNRGGX-CSMHCCOUSA-N	251.304	-1.157	0	40	CAAB	
Nc1nc(=S)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	14589020	LTESOZAUMTUKQX-FJFJXFQQSA-N	299.312	-1.317	0	40	CAAB	
CN1C(=O)[C@H]2NC(N3CCNCC3)=N[C@@H]2N(C)C1=O	17043856	SMEIQGHUCPOYCH-JGVFFNPUSA-N	266.305	-1.931	0	40	CAAB	
CN(CC(=O)N1CCC(C(N)=O)CC1)S(C)(=O)=O	22606596	RFVVOEKCFCUKRU-UHFFFAOYSA-N	277.346	-1.398	0	40	CAAB	
COC(=O)CN(C)C(=O)CC[C@H]1NC(=O)NC1=O	61532389	LIFMXHQDQDILJD-ZCFIWIBFSA-N	257.246	-1.394	0	40	CAAB	
C[C@]1(C(=O)NCc2noc(C(N)=O)n2)CNCCO1	257225218	FFIJFBRTXJPGID-SNVBAGLBSA-N	269.261	-1.837	0	40	CAAB	
CC(C)(C)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	263615179	BAFIZMMXCFPDQQ-OKNNCHMLSA-N	263.290	-2.051	0	40	CAAB	
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@@H]12	4100786	SOONKKMMJCQOLI-MBVBQEHMSA-N	260.286	-1.112	0	40	CAAB	
CS(=O)(=O)N1CCC(NC(=O)[C@H]2CCC(=O)N2)CC1	74887987	NRGCOZLCGQXORT-SECBINFHSA-N	289.357	-1.195	0	40	CAAB	
CN(C)C[C@@]1(O)CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	257222610	DTZRDOMEOITUPV-PWSUYJOCSA-N	290.385	-1.054	0	40	CAAB	
COCCC(=O)N1CCN(C(C)=O)C[C@@H](C(N)=O)C1	257227174	FOADONBFCYDTKW-SNVBAGLBSA-N	271.317	-1.185	0	40	CAAB	
COC(=O)[C@H](CON)C(=O)NC(=O)[C@H](N)CON	1708928	KZVNRGHRVQFOQV-RFZPGFLSSA-N	264.238	-3.474	0	40	CAAB	
O=C(NC1CCCCC1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	8613196	VQCGPMVENPEPDO-DBIOUOCHSA-N	277.317	-2.129	0	40	CAAB	
COc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1693850	IXOXBSCIXZEQEQ-KMPDEGCQSA-N	297.271	-1.971	0	40	CAAB	in-man
O=P(O)(O)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	4095539	RHKKZBWRNHGJEZ-ARQDHWQXSA-N	260.135	-3.103	0	40	CAAB	endogenous,in-man
CN(C)c1ccc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cn1	585286282	WGJCTZRGKHBPJN-FOGDFJRCSA-N	281.312	-1.002	0	40	CAAB	
CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	488374	FTFOPGZFHHNAAR-UHFFFAOYSA-N	251.246	-1.820	0	40	CAAB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2C[C@@H](O)CN)n(C)c1=O	4576337	BIQUBQCENNNOQS-LURJTMIESA-N	253.262	-2.247	0	40	CAAB	
CC(=O)N1CCN(C(=O)Cn2ccnc2)C[C@H](C(N)=O)C1	257306300	STSUMKJNZHONHY-LLVKDONJSA-N	293.327	-1.325	0	40	CAAB	
CS(=O)(=O)N1CCCN(S(C)(=O)=O)COC1	1611172	ZOENQAIDSOCVIW-UHFFFAOYSA-N	272.348	-1.155	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1	4557084	OTDJAMXESTUWLO-FULWYAMNSA-N	299.312	-1.317	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	8613161	UGQMRVRMYYASKQ-GAWUUDPSSA-N	268.229	-2.269	0	40	CAAB	
O=c1cc(CO)oc(CN2CCN(CCO)CC2)c1O	19361288	GGVORFBCCDEZHC-UHFFFAOYSA-N	284.312	-1.052	0	40	CAAB	
O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H]1CCCCNC1=O	40521587	JGHDOCDGTPXWHI-MRVPVSSYSA-N	280.284	-1.679	0	40	CAAB	
Nc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncccc12	103219490	OANMEFBTIUXIMC-KCGFPETGSA-N	266.257	-1.375	0	40	CAAB	
O=S(=O)(O)C[C@H](O)CNCC(O)(CO)CO	216646101	VSYHCKXVRCHDRG-ZCFIWIBFSA-N	259.280	-3.460	0	40	CAAB	
CN1CCO[C@@](C)(C(=O)N2CCn3c(CO)nnc3C2)C1	257316463	VFSGGJGFJSXZKH-CYBMUJFWSA-N	295.343	-1.167	0	40	CAAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(N)=O)cc1	3112530	PXAVQAYSFKRXGM-UHFFFAOYSA-N	285.325	-1.125	0	40	CAAB	
O=C(Nc1n[nH]c(C(=O)O)n1)N[C@@H]1CCS(=O)(=O)C1	3157131	KYNNOBQMMMDASL-SCSAIBSYSA-N	289.273	-1.189	0	40	CAAB	
CN1C(=O)C[C@@H](N2CCN(CC(N)=O)CC2)C1=O	100143426	UJKPYGJVRUTPBK-MRVPVSSYSA-N	254.290	-2.153	0	40	CAAB	
O=S(=O)(O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	141333481	PRDZVHCOEWJPOB-QBFJYBIGSA-N	259.236	-3.821	0	40	CAAB	
O=C1NC(=O)c2cc(S(=O)(=O)NCCO)ccc21	226860455	PBQSTVPUYIJQRO-UHFFFAOYSA-N	270.266	-1.159	0	40	CAAB	
CC1(C)C[C@@]2(CCO1)NNC(=O)[C@@H]1C(=O)NNC(=O)[C@@H]12	5024943	UHHCYTWNOWQKGX-QRPMWFLTSA-N	282.300	-1.658	0	40	CAAB	
O=C(NCC(=O)N1CCOCC1)c1ccc(=O)[nH]c1	44458757	SYYOKBPBPDQAHT-UHFFFAOYSA-N	265.269	-1.037	0	40	CAAB	
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1	36416696	LBMJXDRTHCOBGU-VLEAKVRGSA-N	268.269	-1.329	0	40	CAAB	
CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	61389538	ZQTHOIGMSJMBLM-BUJSFMDZSA-N	281.261	-3.381	0	40	CAAB	in-vitro
CN1CCO[C@@H](CNCC(=O)N2CCOCC2)C1	72267951	FVHVBXKUDABLLP-NSHDSACASA-N	257.334	-1.235	0	40	CAAB	
COCC(=O)NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O	77264107	WVDRWWSPRCWBOS-WZRBSPASSA-N	288.344	-1.354	0	40	CAAB	biogenic,in-vitro
CN(C)C[C@]1(O)CCN(C(=O)Cn2cccnc2=O)C1	257304330	SLBURQKDMANNAA-CYBMUJFWSA-N	280.328	-1.232	0	40	CAAB	
COC(=O)C(OC)(OC)[C@@H]1OC(=O)C(OC)(OC)[C@@H]1O	340849	SDQXHKMSOMMCMB-RNFRBKRXSA-N	294.256	-1.576	0	40	CAAB	
Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4878211	OBCXRIVPFSZZSN-HAVMAKPUSA-N	283.244	-2.687	0	40	CAAB	
C[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	5385823	WKCPETHKZWDBLE-OZIYMAILSA-N	259.218	-3.068	0	40	CAAB	
Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c[nH]c12	5486611	KEHFJRVBOUROMM-MPSSQSJQSA-N	266.257	-1.306	0	40	CAAB	
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	14613564	JLEBZPBDRKPWTD-SDNRWEOFSA-O	255.250	-2.316	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(N3CCN(CCO)CC3)nc21	19973831	URCSBFWIIIDCLW-UHFFFAOYSA-N	294.315	-1.936	0	40	CAAB	
COCCNC(=O)Cn1nc(N2CCOCC2)ccc1=O	72402425	YZJFHNYVFVZMKC-UHFFFAOYSA-N	296.327	-1.158	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(CS(=O)C[C@@]516)[C@@H]2[C@H]43	104284260	CTUIVMUDMWINMG-BHXVTZGMSA-N	291.332	-1.301	0	40	CAAB	
OCCOc1nc(OCCO)nc(OCCO)n1	2187132	SQCQIDASMGZZPQ-UHFFFAOYSA-N	261.234	-2.015	0	40	CAAB	
O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	2522537	WVHAUDNUGBNUDZ-GPTQDWHKSA-N	270.237	-1.042	0	40	CAAB	
O=C(O)C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	4887589	LTHDIZOWAIGONP-ZMIZWQJLSA-N	260.135	-2.347	0	40	CAAB	
COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)n1C	5759784	RGWIFRMOUNPLHO-UUOKUNOPSA-N	287.272	-2.360	0	40	CAAB	
Cn1c(CN2CCNC(=O)C2)cc(=O)n(C)c1=O	57452423	DVRKVWSCCDACOJ-UHFFFAOYSA-N	252.274	-1.984	0	40	CAAB	
Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	3799018	VYSCKHGOLQAMAT-KQYNXXCUSA-N	283.244	-2.742	0	40	CAAB	biogenic,in-vitro
COc1c(C)cnc2c1c(=O)n(CC(N)=O)c(=O)n2C	9648869	XBFRKQOKNPNOPL-UHFFFAOYSA-N	278.268	-1.102	0	40	CAAB	
C[C@H](O)C(=O)NCCOCCOCCNC(=O)[C@@H](C)O	12438318	DMHQAQIDRHQQRB-AOOOYVTPSA-N	292.332	-1.986	0	40	CAAB	
NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O	13507691	SZEOBSAZWJLOGY-CIUDSAMLSA-N	285.300	-2.018	0	40	CAAB	
COC(=O)C[C@H]1CN=C(N2CCN(C)CC2)NC1=O	22126977	UMWRQYHNNDMSHY-VIFPVBQESA-N	268.317	-1.101	0	40	CAAB	
O=C(O)CN(CC(=O)O)Cc1cc(=O)[nH]c(O)n1	31759911	RZFIXXHNWVCOFL-UHFFFAOYSA-N	257.202	-1.553	0	40	CAAB	
Nc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4762497	WDFZMOBYISXVSY-KQSJRHEJSA-N	271.269	-1.553	0	40	CAAB	
CC1(C)C[C@]2(CCO1)NNC(=O)[C@@H]1C(=O)NNC(=O)[C@@H]12	5024942	UHHCYTWNOWQKGX-KJNMHVQDSA-N	282.300	-1.658	0	40	CAAB	
CO[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	34283521	YHRRPHCORALGKQ-WHQQTDPMSA-N	272.257	-1.889	0	40	CAAB	
CCOC(=O)/C(=C/[C@H](C(N)=O)C(=O)OCC)C(N)=O	35395046	QQVWAYLCTFXHDG-LUFONEFESA-N	272.257	-1.374	0	40	CAAB	
CCOC(=O)[C@@H]1C(=O)N(CCOC(C)=O)C[C@@H]1O	55167392	FGOYRZDJYJGTSP-IUCAKERBSA-N	259.258	-1.068	0	40	CAAB	
Cn1c(=O)c2c(nc(N)n2CCC(=O)O)n(C)c1=O	72226896	BXQVVDJZCDTBBB-UHFFFAOYSA-N	267.245	-1.509	0	40	CAAB	biogenic
COC(=O)c1cc(=O)[nH]c2c1c(=O)[nH]c(=O)n2C	17064677	HSDHSEVUKRCSTM-UHFFFAOYSA-N	251.198	-1.298	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2cnccn2)C[C@H]1O	257242326	IBXYNKDFLDUBRL-RKDXNWHRSA-N	286.313	-1.789	0	40	CAAB	
OC[C@@H](O)[C@H]1OCCCCCCNC[C@@H](O)[C@H]1O	2037958354	TZRDZQLSFXSFSF-DDHJBXDOSA-N	263.334	-1.390	0	40	CAAB	
O=C(NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4533061	DMWRWTMLTXLUSX-KKOKHZNYSA-N	285.296	-2.261	0	40	CAAB	
CCCOC(=S)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	15220842	NMCPBQUOPSPCMI-FKSUSPILSA-N	251.304	-1.274	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1F	83323919	ZGYYPTJWJBEXBC-CIXYTLPCSA-N	269.236	-1.003	0	40	CAAB	
N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)C(=O)O	1611157	LILPRIBNBBOTDK-WHFBIAKZSA-N	298.273	-2.364	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	3978047	OIRDTQYFTABQOQ-FCIPNVEPSA-N	267.245	-1.980	0	40	CAAB	in-vivo
O=C(NCCc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4533065	XVYXITQHMRDBBG-FVCCEPFGSA-N	299.323	-2.219	0	40	CAAB	
NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1cnc[nH]1	39651855	BVQMQRWLLWQCLL-RKDXNWHRSA-N	251.290	-1.244	0	40	CAAB	
OC[C@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	43465512	NEZJDVYDSZTRFS-LVEVGFFFSA-N	256.254	-1.135	0	40	CAAB	biogenic
COC[C@@H]1O[C@H](n2cnc3c(O)ncnc32)[C@@H](O)[C@H]1O	253534459	ZPSJPRVORZWSKK-RYVZHVEOSA-N	282.256	-1.203	0	40	CAAB	biogenic,in-vitro
Cc1n[nH]cc1C(=O)N1CCN(C)[C@H](C(N)=O)C1	257218808	DEMHQVCRCIMRSA-VIFPVBQESA-N	251.290	-1.040	0	40	CAAB	
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C]1O	1560410240	WNBPURWZKDQUQV-NORCUCSASA-N	266.270	-3.949	0	40	CAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)n1	6532	SDUQYLNIPVEERB-QTSITTDLSA-N	263.200	-1.289	0	40	CAAB	
Nc1ncnc2c1cnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4823615	BIGZBYVPTZEYRU-XIVUIJJLSA-N	267.245	-1.980	0	40	CAAB	
COC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2nc1C(=O)OC	6493600	GXHSPMKMYIKAIA-UHFFFAOYSA-N	280.196	-1.420	0	40	CAAB	
O=[N+]([O-])Nc1nc(-c2nnc(N[N+](=O)[O-])[nH]2)n[nH]1	16382824	JNKCFWLCWKCPCU-UHFFFAOYSA-N	256.142	-1.203	0	40	CAAB	
NC(=S)Cn1ccc(=O)n(CC(N)=S)c1=O	80344458	HIMVLPJDRVBWSX-UHFFFAOYSA-N	258.328	-1.418	0	40	CAAB	
CN[C@H]1CC[C@](O)(Cn2ccc(O)nc2=O)[C@@H](O)C1	585260836	SNZBBLYYEPVZAY-AUTRQRHGSA-N	269.301	-1.187	0	40	CAAB	
Nc1nc(C=O)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5487108	BYSBRXNVNZVSLD-AJRXIIKVSA-N	295.255	-2.168	0	40	CAAB	
CN1C(=O)C(=O)N(CN2CCNC(=O)CC2)C1=O	32771158	MIZPKTOPMUZXJH-UHFFFAOYSA-N	254.246	-1.814	0	40	CAAB	
O=Cc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	265133	OLZAGZCCJJBKNZ-CLPYTZEMSA-N	284.264	-1.322	0	40	CAAB	
O=C(NCc1ccncc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12324177	CDKBLISJJDHOHX-UHFFFAOYSA-N	289.251	-1.287	0	40	CAAB	
NC(C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O	101175280	OWTGOKVRGJRWCJ-UHFFFAOYSA-N	289.288	-1.724	0	40	CAAB	in-vitro
OC[C@@H](O)[C@@H]1O[C@@H](OC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O	104182619	OFBGAEXJCHDRTH-HTXLXMOSSA-N	292.328	-1.504	0	40	CAAB	
CC(=O)NC[C@]1(O)CCN(C(=O)/C=C/CN(C)C)C[C@H]1O	585290030	QBECDMNILGKYDW-BSWNYTGASA-N	299.371	-1.435	0	40	CAAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)n2nnnc12	1620003	UWFUAEJIZCCNJO-FXQIFTODSA-N	267.245	-1.765	0	40	CAAB	
Nc1nc(=O)c2c(ncn2C[C@@H](O)[C@@H](O)CO)[nH]1	5117740	UMTFQVFOBKFZFN-UHNVWZDZSA-N	255.234	-2.584	0	40	CAAB	in-vitro
NC(=O)[C@@H]1COCCN1CC(=O)NCC(F)(F)F	92229521	ZIGXPYNJMLISCJ-LURJTMIESA-N	269.223	-1.149	0	40	CAAB	
NC(=O)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5462220	CZLXPRJWKRSIMZ-AJRXIIKVSA-N	295.255	-2.463	0	40	CAAB	
Cn1c(=O)c2[nH]c(N(CCO)N=O)nc2n(C)c1=O	8581299	LQJVQNNKSPEQNA-UHFFFAOYSA-N	268.233	-1.560	0	40	CAAB	
Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1	37627894	HZNRPQQEHRIXJB-UHFFFAOYSA-N	289.299	-1.110	0	40	CAAB	
C[C@@H]1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O	117655333	BTFXIEGOSDSOGN-DMKSXPFUSA-N	260.246	-2.387	0	40	CAAB	in-vitro
CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	2564012	VQAYFKKCNSOZKM-RYVZHVEOSA-N	281.272	-1.521	0	40	CAAB	
NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	231393132	VHJIMUAZUXZDJV-JPCMASIJSA-N	287.228	-2.749	0	40	CAAB	
CNC(=O)[C@H]1COC2(CN(C(=O)c3cocn3)C2)CN1C	248098728	ZIZIXULTFKELOM-SNVBAGLBSA-N	294.311	-1.054	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	4808154	QXDXBKZJFLRLCM-FJDLHZNMSA-N	260.202	-3.146	0	40	CAAB	
CCOC(=O)CN1C[C@H](O)[C@H](C(=O)OCC)C1=O	26893914	YHVCMAOCJVOQEI-CBAPKCEASA-N	259.258	-1.068	0	40	CAAB	
COC(=O)CNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	35164486	SAYJDUCNKVQDSF-UHFFFAOYSA-N	291.285	-2.465	0	40	CAAB	
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CCCNC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	23115376	XZUBEHXQNRQUCE-UHFFFAOYSA-N	265.273	-1.051	0	40	CAAB	
COC(=O)c1cc(=O)n(C)c2c1c(=O)n(C)c(=O)n2C	26423225	ZOQBJNSEPBHZEE-UHFFFAOYSA-N	279.252	-1.278	0	40	CAAB	
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COC(=O)c1ccccc1NC[C@@H](O)[C@@H](O)[C@H](O)CO	4824074	PHYDBSLSWTYYTE-IJLUTSLNSA-N	285.296	-1.040	0	40	CAAB	
NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O	39816955	BPMRXBZYPGYPJN-WHFBIAKZSA-N	276.249	-4.133	0	40	CAAB	
CN(C)C[C@]1(O)CCN(C(=O)CNS(C)(=O)=O)C1	257267347	MGWWYLUFLRKWGV-SNVBAGLBSA-N	279.362	-1.939	0	40	CAAB	
NC(=O)CNS(=O)(=O)CC[C@@H]1NC(=O)NC1=O	2046247	PZCXAWQSVLGQDY-BYPYZUCNSA-N	264.263	-3.011	0	40	CAAB	
CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)OCC	4692181	VYFOOXBIRRKSIH-YWIQKCBGSA-N	266.246	-2.444	0	40	CAAB	
CN1C[C@@](O)([C@@H](O)[C@H](O)[C@H](O)CO)SC1=S	5105952	PJYWOSZGVKJXLI-NRFSWKIWSA-N	269.344	-2.287	0	40	CAAB	
O=C1O[C@H]2[C@H](O)[C@H](CO)O[C@H]2n2c1cc(=O)[nH]c2=O	5159203	NQLFWVHDDXGECI-VXUIKNBNSA-N	270.197	-2.674	0	40	CAAB	
Nc1nc2c(ncn2COC[C@H](O)CO)c(=O)[nH]1	6119301	YMJRISBBXAOKCD-RXMQYKEDSA-N	255.234	-1.971	0	40	CAAB	in-vitro
CN(C)[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O	77264954	MATANJJGRBRCST-MXWKQRLJSA-N	273.333	-1.282	0	40	CAAB	biogenic,in-vitro
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Cn1c(=O)c2c(nc3n2CCN3CCO)n(C)c1=O	86809	SQIYIDQXNLBVHX-UHFFFAOYSA-N	265.273	-1.754	0	40	CAAB	biogenic
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Cn1cnc2c1c(=O)n(CC(=O)NC1CC1)c(=O)n2C	6082801	JSYHPQZOOOJQSI-UHFFFAOYSA-N	277.284	-1.288	0	40	CAAB	
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Nc1ncnc2[nH]c(S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	4830968	FYZLVKSABGZYQZ-PXMDKTAGSA-N	299.312	-1.534	0	40	CAAB	
Nc1nc(=S)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	82130778	LTESOZAUMTUKQX-GFRUICAKSA-N	299.312	-1.317	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C	114600343	IFICKLYIWLCSTA-ILAIQSSSSA-N	263.290	-1.645	0	40	CAAB	
O=C(OCCO)N1CCN(C(=O)OCCO)CC1	1669429	HZZUEGCSOFFDFJ-UHFFFAOYSA-N	262.262	-1.138	0	40	CAAB	
Cn1c(N)c(C(=O)CN2CCCC2)c(=O)n(C)c1=O	16445384	UYZJVUOMWPJPIJ-UHFFFAOYSA-N	266.301	-1.055	0	40	CAAB	
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OCC(CO)N(CO)CCCN(CO)C(CO)CO	5224391	SQQNFYSQWFSTJT-UHFFFAOYSA-N	282.337	-3.414	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](N)[C@@H]1O	13521847	RYSMHWILUNYBFW-PAXXAINBSA-N	294.315	-1.530	0	40	CAAB	in-vitro
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COC(=O)[C@H](OCCOCC(=O)OCC(=O)O)C(=O)O	247839270	NIUKTUBWMWJRPC-MRVPVSSYSA-N	294.212	-1.726	0	40	CAAB	
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CS(=O)(=O)N[C@@H]1CN(C(=O)c2cscn2)C[C@H]1O	257283241	OXKXIFIYLSFENL-HTRCEHHLSA-N	291.354	-1.122	0	40	CAAB	
NCCNCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	40166377	SLLCTRPLQAQEGL-MRVPVSSYSA-N	285.391	-2.359	0	40	CAAB	
CN1N=C(C(=O)NCCCNS(C)(=O)=O)CCC1=O	44706704	OSSMWBAKVJPNBA-UHFFFAOYSA-N	290.345	-1.350	0	40	CAAB	
CNc1ncnc2c1ncn2[C@H]1C[C@@H](N)[C@@H](O)[C@H]1O	257240648	HUNHJRNLLROPJD-BUVSBJAHSA-N	264.289	-1.138	0	40	CAAB	
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OCC(CO)(CO)COCOCC(CO)(CO)CO	39257436	VQRQSFLPGGRPFF-UHFFFAOYSA-N	284.305	-3.096	0	40	CAAB	in-vitro
C=CC(=O)N[C@@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)O	4713872	WPCNEQNPBYEKHY-SVRRBLITSA-N	283.327	-1.268	0	40	CAAB	
COc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1F	4962590	QCWNERCOUADAAT-XQXXSGGOSA-N	276.220	-1.998	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	4991149	PXEYMGXNOGDFOH-QRKAXHLRSA-N	295.299	-1.496	0	40	CAAB	
CN(C)c1nc(N(C)C)nc(N2CC(=O)N=C2N)n1	20841122	RSQQPLQLYIMQTG-UHFFFAOYSA-N	264.293	-1.335	0	40	CAAB	
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Cn1nnc(-c2ccc(NC(=O)C(=O)NCCO)cc2)n1	44901289	BOGWFJQNSCLSLH-UHFFFAOYSA-N	290.283	-1.076	0	40	CAAB	
OCCN1CCN(c2ncnc3c2cnn3CCO)CC1	97200198	UHBNLJCGEQUTBB-UHFFFAOYSA-N	292.343	-1.067	0	40	CAAB	
Cn1c(=O)c2c(nc(NCCO)n2CCO)n(C)c1=O	618257563	ZUBIBHWMQILNEO-UHFFFAOYSA-N	283.288	-2.170	0	40	CAAB	
Cc1n[nH]c(=O)nc1NCCNc1nc(=O)[nH]nc1C	1810731	LBKAKIKAJVINJA-UHFFFAOYSA-N	278.276	-1.216	0	40	CAAB	
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(C)=O	4533925	FKSWBCPVKXRWMC-CSMHCCOUSA-N	287.316	-1.307	0	40	CAAB	
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CS(=O)(=O)N1CCC[C@H](C(=O)NCCO)C1	16248499	OXZHVUOUVKYKLA-QMMMGPOBSA-N	250.320	-1.234	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1F	1434684	IXJSKGVGPNZCGA-LZCNBPATSA-N	262.193	-2.713	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1	6119309	UXUZARPLRQRNNX-AQZRFWRFSA-N	285.235	-1.710	0	40	CAAB	in-vitro
C[C@H]1CN(S(=O)(=O)N(C)CC(N)=O)C[C@H](C)O1	45744611	UJQVMXIMRFSBFO-YUMQZZPRSA-N	265.335	-1.243	0	40	CAAB	
OCc1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	71872982	NGFMICBWJRZIBI-IEECTRCBSA-N	286.280	-1.642	0	40	CAAB	in-vitro
CNC(=O)[C@]1(C)CN(C(=O)c2ccc(=O)[nH]n2)CCO1	257209750	BRSPFGGPGIWKPK-LBPRGKRZSA-N	280.284	-1.253	0	40	CAAB	
O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2482062	KBOVRCICYVLPDN-WHFBIAKZSA-N	273.288	-2.286	0	40	CAAB	
NCCCOCCOCCOCCOC[C@@H](O)CO	43163774	NMDYUHXIQMXZMK-LBPRGKRZSA-N	281.349	-1.245	0	40	CAAB	
O=C(CCCN1C[C@H]1C(=O)NCCO)NCCO	3079647	HBUJUSPHWAMCKC-CUVJYRNJSA-N	259.306	-2.332	0	40	CAAB	
Nc1nc(=O)c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	5425329	JRYMOPZHXMVHTA-DAGMQNCNSA-N	282.256	-2.082	0	40	CAAB	in-vitro
O=C1NC(=O)[C@@H]2NC(=O)N(C(=O)c3cccnc3)[C@H]2N1	6829166	KWEKYZOVFUJCGQ-RNFRBKRXSA-N	275.224	-1.219	0	40	CAAB	
Cn1cccc1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257328109	XEERBCKDIBPLAJ-PSASIEDQSA-N	287.341	-1.240	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCO	192102	ALYVUZKKKKTGJF-UHFFFAOYSA-N	295.299	-1.748	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3830179	OIRDTQYFTABQOQ-HGOUYRHRSA-N	267.245	-1.980	0	40	CAAB	
O[C@@H]1[C@H](O)O[C@@H](n2ncc3c(S)ncnc32)[C@@H]1O	5003144	RGWACYBBDSTWJK-NFNBNWGISA-N	270.270	-1.316	0	40	CAAB	
COCCNC(=O)[C@H]1C(=O)C(=O)N(CCOC)C1=O	5812415	FMAQPMNWWAHJRY-SSDOTTSWSA-N	272.257	-2.051	0	40	CAAB	
COCCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	14099347	OTJHEESTZRCWPY-UHFFFAOYSA-N	277.302	-1.991	0	40	CAAB	
Cn1c(=O)c2cc(C(=O)O)c(=O)[nH]c2n(C)c1=O	26423228	BMBUFEAMGHKODN-UHFFFAOYSA-N	251.198	-1.376	0	40	CAAB	
C[C@@H](O)CNC(=O)C(=O)NCCN1CCOCC1	38717970	NHVNPKOJJSUYKX-SECBINFHSA-N	259.306	-2.068	0	40	CAAB	
CNC(=O)[C@]1(C)CN(C(=O)CN2C(=O)CNC2=O)CCO1	257309679	UBXITZPFRUUGIY-LBPRGKRZSA-N	298.299	-2.098	0	40	CAAB	
Cn1ccc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1	257312338	UNMBOWMFUICXTL-RKDXNWHRSA-N	288.329	-1.845	0	40	CAAB	
NC(=S)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	1503316106	GEPNULVTUPQXMC-TURQNECASA-O	271.318	-1.780	0	40	CAAB	
C[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O	4318074	FEJFQZZMUZWKSO-RNFRBKRXSA-N	297.315	-1.403	0	40	CAAB	
CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)OCC	14416718	VYFOOXBIRRKSIH-KVFPUHGPSA-N	266.246	-2.444	0	40	CAAB	
C[C@@]1(C(N)=O)CN(C(=O)CN2CCOCC2)CCO1	72379638	GMPBFIWSPUJLOX-LBPRGKRZSA-N	271.317	-1.579	0	40	CAAB	
CN1CCN([C@@H]2CN(C(=O)c3nccn3C)C[C@H]2O)CC1	257336842	YQGFTBYNOXCRQY-VXGBXAGGSA-N	293.371	-1.147	0	40	CAAB	
CC1(C)NC(=O)N(C[C@@H](O)CN2C(=O)CCC2=O)C1=O	2289355	FJWUUYSNFMKTMG-ZETCQYMHSA-N	283.284	-1.173	0	40	CAAB	
COc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4758479	IXOXBSCIXZEQEQ-HUEBKHCJSA-N	297.271	-1.971	0	40	CAAB	
CN(C)c1ncnc2c1nnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4964041	JHZKUIUDOKIAQC-POYYFJLXSA-N	296.287	-2.101	0	40	CAAB	
N[C@@H](CCCCNC[C@@H](O)CC[C@H](N)C(=O)O)C(=O)O	5113220	SWTKBYSXMULFHZ-GUBZILKMSA-N	291.348	-1.289	0	40	CAAB	in-vitro
CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	542846	BVFAZNMYCUCIHI-UHFFFAOYSA-N	253.262	-1.153	0	40	CAAB	
CCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4533081	CRYAIAMXDBHCTJ-HXFLIBJXSA-N	251.279	-2.661	0	40	CAAB	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1F	22059426	STRZQWQNZQMHQR-BYPJNBLXSA-N	261.209	-2.424	0	40	CAAB	in-vitro
Nc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O	22048994	YBTWWWIJBCCYNR-FZGKIIIMSA-N	259.218	-3.270	0	40	CAAB	in-vitro
CCNC(=O)NC(=O)Cn1nc(-n2cncn2)ccc1=O	40119271	DFNARNSSJRLAEO-UHFFFAOYSA-N	291.271	-1.330	0	40	CAAB	
CC(=O)NCCNC(=O)CN(CCO)CC1CC1	58203142	HBFYJMMLFWAHJQ-UHFFFAOYSA-N	257.334	-1.057	0	40	CAAB	
C[C@]1(C(N)=O)CN(C(=O)CN2CCOCC2)CCO1	72379637	GMPBFIWSPUJLOX-GFCCVEGCSA-N	271.317	-1.579	0	40	CAAB	
N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O	2391076	KABYBYFUSGXITA-BQBZGAKWSA-N	270.245	-1.676	0	40	CAAB	endogenous,in-vitro
Nc1ncnc2c1ncn2[C@@]1(CO)OC[C@@H](O)[C@@H](O)[C@H]1O	4522729	ZBQAOPITTZCBNI-FCKMSMMTSA-N	297.271	-2.834	0	40	CAAB	
CCN(CC)CCNC(=O)c1nn(C)c(=O)nc1O	31638089	LRNUXEHQFWDFOM-UHFFFAOYSA-N	269.305	-1.048	0	40	CAAB	
CN(C)c1ncnc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	4963017	KRHLUPSOTIQTTH-CIPNSKCISA-N	295.299	-1.496	0	40	CAAB	
O=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1	4866352	HOIDOFIZVWXXMG-ZPUQHVIOSA-N	282.252	-1.061	0	40	CAAB	
CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)CN)C(N)=O	4992607	KIBBSDIBHULULV-LKEWCRSYSA-N	258.322	-1.534	0	40	CAAB	
O=C1N[C@H]([C@@H]2CC[C@H]3CN32)C(=O)N[C@@H]1[C@@H]1CC[C@H]2CN21	5191499	XTYLMIUJPHXUPQ-BTIWLYBESA-N	276.340	-1.337	0	40	CAAB	
COC(=O)[C@H]1O[C@@H](SCCN)[C@@H](O)[C@@H](O)[C@@H]1O	5648683	RFHOUCJSGFDVLE-OUHXRIGLSA-N	267.303	-2.341	0	40	CAAB	in-vitro
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)Cn1cccnc1=O	257231050	GEZKVMWLNMSVRH-ZJUUUORDSA-N	293.327	-1.563	0	40	CAAB	
Cn1c(=O)c2c(nc(CCC(=O)O)n2C)n(C)c1=O	1592162	MNVIFUHRCHMDJY-UHFFFAOYSA-N	266.257	-1.012	0	40	CAAB	
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	8830751	FPGSEBKFEJEOSA-AJFJRRQVSA-N	299.243	-3.393	0	40	CAAB	in-vitro
CN1C[C@@H](N)C[C@H]1C(=O)NCCCN1CCOCC1	67725098	GCGTVLFQKRRTCS-RYUDHWBXSA-N	270.377	-1.144	0	40	CAAB	
C[C@H](O)CN1CCN(C(=O)[C@@H]2COCCO2)CC1	75602904	FSPLLIILIXRBDZ-QWRGUYRKSA-N	258.318	-1.073	0	40	CAAB	
Cn1cnc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)c1	257208310	BLPFCPBRLNPRHT-VXNVDRBHSA-N	288.329	-1.845	0	40	CAAB	
Cn1c(=O)c2nc(NCCO)cnc2n(C)c1=O	1634922	VZTKOMDHUMKXIF-UHFFFAOYSA-N	251.246	-1.569	0	40	CAAB	
OCc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	3874929	NGFMICBWJRZIBI-CKIKVBCHSA-N	286.280	-1.642	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Cl	5103281	LDCUBKKZHSYQTJ-LENIQADQSA-N	278.648	-2.199	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N	17141129	ZAYHVCMSTBRABG-XQXXSGGOSA-N	257.246	-2.255	0	40	CAAB	
Cc1ccnc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)n1	585285974	GNRLJIPGCBMCJZ-BBBLOLIVSA-N	267.285	-1.022	0	40	CAAB	
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1532880	HXXFSFRBOHSIMQ-RDQKPOQOSA-N	260.135	-3.104	0	40	CAAB	biogenic
O=c1[nH]c2nc(S(=O)(=O)O)nc(S(=O)(=O)O)c2[nH]1	4748411	YMCWSPASXJSWPF-UHFFFAOYSA-N	296.242	-1.860	0	40	CAAB	
Cn1c(=O)c2c(ncn2CCN2CCOCC2)n(C)c1=O	19834003	VGOADUWOBFERKB-UHFFFAOYSA-N	293.327	-1.234	0	40	CAAB	biogenic
O=c1[nH]c(=O)n2c3c1nnn3C[C@@H]1O[C@@H]2[C@@H](O)[C@@H]1O	104194272	XAQVEZCAWHLGTR-WCHFOYDZSA-N	267.201	-3.086	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(CS(=O)C[C@@]516)[C@H]2[C@@H]43	104284266	CTUIVMUDMWINMG-NGHNPGHDSA-N	291.332	-1.301	0	40	CAAB	
CNC(=O)CN(C)C(=O)c1nnn2cc(C)[nH]c(=O)c12	206634569	YESSHUCOSQPWJY-UHFFFAOYSA-N	278.272	-1.456	0	40	CAAB	
CCOC(=O)NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	217364508	IZHBPYWCYZJECT-SFYZADRCSA-N	266.319	-1.520	0	40	CAAB	
CN[C@H]1C[C@H](O)[C@@](O)(CN2CCN(C)CC2)[C@H](O)C1	257243066	IFIVGKZJYPMYAC-CZWJUEIWSA-N	273.377	-1.932	0	40	CAAB	
NC(=O)c1ccc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	4900215	NCAHRPOFSWUZKN-GTQWGBSQSA-N	270.241	-2.441	0	40	CAAB	
CC[C@@H](CO)NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411566	YLRDNGARHNZZAQ-CBHQDSPSSA-N	267.278	-3.691	0	40	CAAB	
COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)n1C	5759785	RGWIFRMOUNPLHO-QDLMAJBCSA-N	287.272	-2.360	0	40	CAAB	
OC[C@H]1O[C@@H](Nc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	16450480	JPEVWBDWHQCJOR-RMPHRYRLSA-N	271.269	-1.396	0	40	CAAB	
NC(C(=O)NCCC(=O)O)C(=O)NCCC(=O)O	101175288	GMISHAPSSTYEAN-UHFFFAOYSA-N	261.234	-2.505	0	40	CAAB	in-vitro
NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	4024123	DGKZTAGCCXJUAT-KQYNXXCUSA-N	282.260	-2.277	0	40	CAAB	biogenic
Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	4949930	IZOLASKAALAMBS-UHFFFAOYSA-N	264.289	-1.630	0	40	CAAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCCO)C1	16248498	OXZHVUOUVKYKLA-MRVPVSSYSA-N	250.320	-1.234	0	40	CAAB	
O=C(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1cccnc1	247853422	IICUHEYBBXQUBK-YKMBLJCZSA-N	285.252	-2.575	0	40	CAAB	
CC(=O)Nc1[nH]c(=O)[nH]c(=O)c1N(C(C)=O)C(C)=O	1629757	AJMQCASXYFTULT-UHFFFAOYSA-N	268.229	-1.079	0	40	CAAB	
O=C(O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4013883	VXMVXDITZWJXJN-MTVMDMGHSA-N	299.279	-1.403	0	40	CAAB	
Cn1nnnc1SC(Sc1nnnn1C)C(N)=O	35655296	OFLPJBNKBKWOEV-UHFFFAOYSA-N	287.334	-1.571	0	40	CAAB	
C[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@H]1N(C)C	78895841	SLKUSZQKGGGMFM-RKDXNWHRSA-N	268.317	-1.053	0	40	CAAB	
CCNS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O	85397275	YFGMBCXZBUFYSQ-UHFFFAOYSA-N	262.291	-2.036	0	40	CAAB	
Cn1c(=O)c2c(ncn2[C@H]2C=C[C@H](O)CO2)n(C)c1=O	4878284	VQKBHWNGQDRLQQ-JGVFFNPUSA-N	278.268	-1.120	0	40	CAAB	
N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	5116907	SGCGMORCWLEJNZ-NXEZZACHSA-N	292.299	-1.185	0	40	CAAB	endogenous,in-man
O=C1CC(=O)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	5439333	ORKMJGCPXNATJL-UBUIYCMKSA-N	260.202	-3.106	0	40	CAAB	
CN[C@@H]1[C@H](CO)O[C@H](n2cnc3c(S)ncnc32)[C@@H]1O	5605319	VNMSTMPUQQDWSE-NAEKMDOESA-N	297.340	-1.046	0	40	CAAB	
O=c1[nH]cnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	8655268	MXWQXBHNBVOJRP-HFXAWCPLSA-N	269.217	-2.874	0	40	CAAB	
O=C(NCCO)c1ccnc(C(=O)NCCO)c1	34466970	NCSNKLYQUVNTRG-UHFFFAOYSA-N	253.258	-1.474	0	40	CAAB	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H]1C(=O)O	71789353	DSTOWWXYSXKTBV-VAPHQMJDSA-N	276.241	-1.324	0	40	CAAB	
Cn1cnc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)c1	257267889	MJGXINYELUSFTN-NXEZZACHSA-N	274.346	-1.486	0	40	CAAB	
CNc1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	4963028	PKHOOEXUYPKBDG-IZCITBFLSA-N	281.272	-1.521	0	40	CAAB	
O=CNCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	217401529	XAEHXSMZOYVOBW-ZETCQYMHSA-N	270.332	-2.161	0	40	CAAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1nccn1C	1848353625	TUSUIUTXFCQQPT-SECBINFHSA-N	265.317	-1.078	0	40	CAAB	
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	32296561	NGFMICBWJRZIBI-NJMOYASZSA-N	286.280	-1.642	0	40	CAAB	in-vitro
O=C([C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)N1CCOCC1	34064730	MQDTXDVZHGTKQS-ODXREFDESA-N	265.262	-3.719	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=S)[nH]c1=O	101254276	SNNBPMAXGYBMHM-UTSKPXGSSA-N	274.298	-1.174	0	40	CAAB	
CCOC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	254743099	MSTPJGNXIVKVPO-DWOUCZDBSA-N	251.235	-2.468	0	40	CAAB	
CC(=O)NCC(=O)N1CC[C@](O)(CN2CCOCC2)C1	257293665	QQPVBQKLLFSZLI-ZDUSSCGKSA-N	285.344	-1.582	0	40	CAAB	
NC(=O)CN1CCO[C@@H](C(=O)N2CCSCC2)C1	1888834810	YTQBCZDHEYFSHV-SECBINFHSA-N	273.358	-1.252	0	40	CAAB	
Cn1c(=O)c2c(ncn2C(C(N)=O)C(N)=O)n(C)c1=O	13207543	KMAQZXKQBOAOGC-UHFFFAOYSA-N	280.244	-3.055	0	40	CAAB	
Cn1c(N)c(C(=O)CSc2ncn[nH]2)c(=O)n(C)c1=O	13685373	WBJANTAVILIYJN-UHFFFAOYSA-N	296.312	-1.241	0	40	CAAB	
CNC(=O)c1nc(CC(=O)N2CCOCC2)no1	40288285	LIXYWHIOHOYQAZ-UHFFFAOYSA-N	254.246	-1.170	0	40	CAAB	
NC(=O)Cn1c(=O)n(CCO)c(=O)c2ccccc21	71283781	FYTPWKIWCMEXHX-UHFFFAOYSA-N	263.253	-1.359	0	40	CAAB	
CCN(CC)S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1O	3066149	PCMRGBBTUZYVRV-HTQZYQBOSA-N	271.360	-1.184	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	4245657	MNLRQHMNZILYPY-RXPPVQSPSA-N	293.272	-2.580	0	40	CAAB	
O=c1c2c(ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)no[n+]2[O-]	4293820	JICWZYLSTGHGRC-PXMDKTAGSA-N	286.200	-3.371	0	40	CAAB	
CC[C@H](CO)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411562	YLRDNGARHNZZAQ-JGKVKWKGSA-N	267.278	-3.691	0	40	CAAB	
Cn1c(=O)c2c(ncn2Cc2nn[nH]n2)n(C)c1=O	6025445	DXBIWYHUFMRFBF-UHFFFAOYSA-N	262.233	-2.005	0	40	CAAB	
COC[C@H](C)NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	33327163	WYVAGUDRWQDLNQ-YFKPBYRVSA-N	277.302	-1.315	0	40	CAAB	
CCN[C@@H]1N[C@H](N)N[C@H](Oc2ccc(=O)[nH]n2)N1	35047116	IIVBLGWDQZZADP-YIZRAAEISA-N	255.282	-2.650	0	40	CAAB	
NC1=NC(=O)[C@@H]2N=CN([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3F)C2=N1	211643462	HPEZIHWMGSYKTN-SWHIICLGSA-N	285.235	-2.632	0	40	CAAB	
O=C(CSc1n[nH]c(=O)[nH]c1=O)N1CCOCC1	138172	JLGFOCZSVZBJDU-UHFFFAOYSA-N	272.286	-1.591	0	40	CAAB	
C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H](O)[C@H]1O	4821676	METOOOPOWVLDNT-DIBALBNMSA-N	281.272	-1.592	0	40	CAAB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O	5665287	KOLJNQLIZYHEAI-KXGXSXBTSA-N	285.252	-1.264	0	40	CAAB	
CC1(C)O[C@@H]2[C@H](O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@@H]2CO	12359934	GFDUSNQQMOENLR-DOWZNPNQSA-N	284.268	-1.054	0	40	CAAB	in-vitro
CN1CCN(C[C@H](O)CN2CCCNCC2)CC1	64875906	JAMSSPURYNGIKO-CYBMUJFWSA-N	256.394	-1.110	0	40	CAAB	
C[C@H](O)[C@@H](NC(=O)c1c[nH]c(=O)nc1N)C(=O)O	1727447	AMGXTZHMKHVLFM-WVZVXSGGSA-N	256.218	-2.084	0	40	CAAB	
CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3871208	VQAYFKKCNSOZKM-TXRROPDSSA-N	281.272	-1.521	0	40	CAAB	
CS(=O)(=O)NCC(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O	257220841	DMJZGFQMPFEWQD-SFYZADRCSA-N	292.361	-2.271	0	40	CAAB	
O=C(O)CN1C[C@@H](O)[C@H](NC(=O)c2c[nH]cn2)C1	257261104	LFTBZDQLBVNTJD-HTQZYQBOSA-N	254.246	-1.731	0	40	CAAB	
CN([C@H](CC(N)=O)C(=O)O)[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	1569992549	ICLQXQRDSXOTEM-KUBFFGITSA-N	294.260	-3.994	0	40	CAAB	
Nc1nc(N)c2ncn([C@@H]3C[C@H](O)[C@H](CO)O3)c2n1	4877169	NOLHIMIFXOBLFF-ZLUOBGJFSA-N	266.261	-1.369	0	40	CAAB	
O=c1[nH]cnc2c1nc(NO)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877302	YOYBCGAPWORLGO-HAVMAKPUSA-N	299.243	-2.468	0	40	CAAB	
CN(C(=O)c1ncn[nH]1)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5674936	OGNNRVOFOWNKFX-BLICNDNGSA-N	288.260	-3.323	0	40	CAAB	
CNC(=S)N(C)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	5914090	VQNZIAROMKEJLZ-JWXFUTCRSA-N	251.308	-2.634	0	40	CAAB	
C[n+]1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	12371989	OGHAROSJZRTIOK-PERBPWGJSA-O	298.279	-3.257	0	40	CAAB	
O=CN1CCN(c2c(NCCCO)c(=O)c2=O)CC1	101700303	BZSGIKSMGJMGIO-UHFFFAOYSA-N	267.285	-1.645	0	40	CAAB	
CN1C=NC(N)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]21	113151253	XNCNRYHOFVYWAQ-XPAXEJLXSA-N	283.288	-2.803	0	40	CAAB	in-vitro
CCOC(=O)N1CC(=O)N[C@H]2CS(=O)(=O)C[C@H]21	217359039	WEUSVEKWDUJVGH-NKWVEPMBSA-N	262.287	-1.260	0	40	CAAB	
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CC(=O)N1CCN(CCC(N)=O)C[C@H](C(=O)N(C)C)C1	257212053	CBSFKKXRONZCMZ-NSHDSACASA-N	284.360	-1.270	0	40	CAAB	
CNC(=O)[C@]1(C)CN(C(=O)CNS(C)(=O)=O)CCO1	257226534	FLASWSGEQXJCLN-JTQLQIEISA-N	293.345	-2.101	0	40	CAAB	
C[C@H](O)C(=O)N[C@H](CC(N)=O)C(=O)O[C@@H](C)C(=O)O	2060999864	GRUDHBLAGPVOJV-HCWXCVPCSA-N	276.245	-2.256	0	40	CAAB	
COC(=O)[C@@H]([C@H](C(=O)OC)n1cncn1)n1cncn1	3051796	GZEDSIUHGRRAHL-HTQZYQBOSA-N	280.244	-1.002	0	40	CAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccccc1	4530818	SZLLZMJNLVPHTC-HNRZYHPDSA-N	297.307	-1.130	0	40	CAAB	
CCOCC(=O)N1C[C@@H](O)[C@H](N2CCN(C(C)=O)CC2)C1	257284944	PEYUSWXXNWCZCL-CHWSQXEVSA-N	299.371	-1.241	0	40	CAAB	
CCOC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4530888	DHPQQSJQCFYLFI-WCMLQCRESA-N	251.235	-2.468	0	40	CAAB	
N=C(N)N[C@H]1C(O)[C@@H](NC(=N)N)[C@@H](O)C(O)[C@H]1O	4684211	MSXMXWJPFIDEMT-SLSKQPFCSA-N	262.270	-4.853	0	40	CAAB	in-vitro
CCO[C@@H](SCC)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4692597	UQLBXEWMASGGTD-IGORNWKESA-N	270.347	-1.462	0	40	CAAB	
NC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C(N)=O	12788784	SYNRLAPNMRPWTQ-UHFFFAOYSA-N	265.225	-1.516	0	40	CAAB	
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1O)[C@@]31CO1	27641890	ZAXZBJSXSOISTF-RTPKPRAFSA-N	298.335	-1.046	0	40	CAAB	biogenic,in-vitro
CNC(=O)NC(=O)Cn1cc(C(=O)NC)ccc1=O	48989746	IGORAJULXCULHD-UHFFFAOYSA-N	266.257	-1.337	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@](N)(O)[C@H]1O	95936304	YOEANKNAXAJQFC-JUBFSOONSA-N	282.260	-2.694	0	40	CAAB	
CC[C@@H](CO)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411559	YLRDNGARHNZZAQ-XDQCBXAXSA-N	267.278	-3.691	0	40	CAAB	
O=S1(=O)CC[C@H](NCCN[C@H]2CCS(=O)(=O)C2)C1	40166227	AVSBXOFXTKSIOY-UWVGGRQHSA-N	296.414	-1.460	0	40	CAAB	
C[C@]1(F)[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	40538240	ARKKGZQTGXJVKW-BNJNZJEJSA-N	260.221	-1.485	0	40	CAAB	
CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O	248172866	TWDKEWYUAIMHMA-TUXOUHNJSA-N	260.286	-1.700	0	40	CAAB	biogenic,in-vitro
Cn1c(=O)c2c(nc(NN)n2C[C@H](O)CO)n(C)c1=O	1252079	ZPNRZPBLEXPCIL-YFKPBYRVSA-N	284.276	-2.928	0	40	CAAB	
NC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	5104175	VHJIMUAZUXZDJV-VXUIKNBNSA-N	287.228	-2.749	0	40	CAAB	
COc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5954941	SIXFVXJMCGPTRB-QWQWKMKNSA-N	286.280	-1.126	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N	57675649	CQKMBZHLOYVGHW-NVDYINRQSA-N	266.261	-2.014	0	40	CAAB	in-vitro
CN1CCC(N2C[C@@H]3OCC(=O)N(CC(N)=O)[C@@H]3C2)CC1	67897691	CJFQFHGYJZERNY-NEPJUHHUSA-N	296.371	-1.523	0	40	CAAB	biogenic,in-vitro
CS(=O)(=O)N[C@@H]1CN(C(=O)Cn2cccn2)C[C@H]1O	257230441	GCIKRLVEPVSUSO-RKDXNWHRSA-N	288.329	-1.996	0	40	CAAB	
CN1CCC(N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)CC1	257331786	XUGKTZSKULSAGU-GHMZBOCLSA-N	277.390	-1.325	0	40	CAAB	
CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	4159861	GFDUSNQQMOENLR-ZQNVIIHSSA-N	284.268	-1.054	0	40	CAAB	
CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	5996558	VQAYFKKCNSOZKM-ICQCTTRCSA-N	281.272	-1.521	0	40	CAAB	in-vitro
O=c1[nH]c2ccccc2nc1[C@@H](O)[C@@H](O)[C@H](O)CO	35193505	PYXAXZHIDRQANX-DVVUODLYSA-N	266.253	-1.329	0	40	CAAB	
Nc1ncnc2c1ncn2CCOC[C@@H](O)CO	1591592	AZYCBVRONBHTGO-ZETCQYMHSA-N	253.262	-1.222	0	40	CAAB	
O=c1n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc2[nH]cc[n+]12	5045481	DUCZQUFMCSTEHH-QRYDPKPESA-O	268.249	-2.473	0	40	CAAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n2nnnc12	5885615	UWFUAEJIZCCNJO-CSMHCCOUSA-N	267.245	-1.765	0	40	CAAB	
OC[C@@H]1O[C@@H](n2cnc3c(O)nnnc32)[C@@H](O)[C@@H]1O	16980940	LSMBOEFDMAIXTM-FULWYAMNSA-N	269.217	-2.462	0	40	CAAB	
O=C(NCCN1CCOCC1)N[C@@H]1CCS(=O)(=O)C1	74753290	NKJZLWZMNCXTPU-SNVBAGLBSA-N	291.373	-1.195	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	4991148	PXEYMGXNOGDFOH-WJOUQXRDSA-N	295.299	-1.496	0	40	CAAB	
OC[C@@H]1O[C@H](Sc2ncc[nH]2)[C@H](O)[C@H](O)[C@@H]1O	5545208	QMEXPYMNZUSSLU-SLBCVNJHSA-N	262.287	-1.698	0	40	CAAB	
O=C1C[C@H]2CS(=O)(=O)C[C@H]2N1CCN1CCOCC1	19626533	NYOJYEVWVZGKJK-WDEREUQCSA-N	288.369	-1.036	0	40	CAAB	
COC(=O)[C@@H](CCCCNC(=O)CO)NC(=O)CO	145236399	IREMDRVFMWTVBR-MRVPVSSYSA-N	276.289	-2.085	0	40	CAAB	
OC[C@@H](O)[C@H]1OCCCCCCNC[C@H](O)[C@H]1O	2037963999	TZRDZQLSFXSFSF-IRCOFANPSA-N	263.334	-1.390	0	40	CAAB	
CC(=O)NOC[C@@H]1NC(=O)[C@H](CONC(C)=O)NC1=O	1585386	SGCNGWXSUANSAJ-YUMQZZPRSA-N	288.260	-2.895	0	40	CAAB	
O=S1(=O)C[C@H](O)[C@@H](NCCCN2CCOCC2)C1	1771822	MRUSFGXEQJNQMH-QWRGUYRKSA-N	278.374	-1.544	0	40	CAAB	
O=P(O)(O)OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	3869912	RHKKZBWRNHGJEZ-ZXXMMSQZSA-N	260.135	-3.103	0	40	CAAB	biogenic,in-vitro
OC[C@@H]1O[C@H](Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	3878464	LKZGXPMJCWRGTC-KNZXXDILSA-N	255.270	-1.102	0	40	CAAB	
Cn1c(=O)c2c(ncn2C[C@@H](O)CNC=O)n(C)c1=O	12427904	NJDZLBUBZLKKDA-ZETCQYMHSA-N	281.272	-2.459	0	40	CAAB	
O=C(O)[C@@H](O)CNS(=O)(=O)c1cncc(F)c1	90262958	ZBIWVTFOMUQODN-ZETCQYMHSA-N	264.234	-1.056	0	40	CAAB	
Nc1nc2ncn(COC(CO)CO)c2c(=O)[nH]1	13212409	NSYYAKAGSCRHJK-UHFFFAOYSA-N	255.234	-1.971	0	40	CAAB	in-vitro
NC(=O)COC(=O)Cn1c(=O)[nH]c2ccccc2c1=O	46280125	PYKGCQUFHXJYTB-UHFFFAOYSA-N	277.236	-1.282	0	40	CAAB	
CC(=O)N1C[C@H](NC(=O)c2ccnn2C)[C@H](C(N)=O)C1	257280545	OLIJVCUIGDGYND-BDAKNGLRSA-N	279.300	-1.518	0	40	CAAB	
O=C(CNC[C@H]1CCOC1)N[C@@H]1CCS(=O)(=O)C1	2458626	OKCJISXUYAOVGU-NXEZZACHSA-N	276.358	-1.084	0	40	CAAB	
[O-][n+]1cc([C@@H](O)[C@H](O)[C@H](O)CO)[n+]([O-])c2ccccc21	5685450	KJDFQBKCNDSZGC-IJLUTSLNSA-N	282.252	-2.146	0	40	CAAB	
O=C(O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	13541614	YRUFRJRFQFBNQR-WDSKDSINSA-N	258.230	-1.301	0	40	CAAB	in-vitro
CCCN(CCO)S(=O)(=O)c1cnc(O)[nH]c1=O	42453376	POGAJCADVHOMLN-UHFFFAOYSA-N	277.302	-1.132	0	40	CAAB	
CN(C)S(=O)(=O)N1CCO[C@](C)(C(N)=O)C1	72379269	SUPBSPIZFULUFN-QMMMGPOBSA-N	251.308	-1.631	0	40	CAAB	
Cn1c(=O)c2c(ncn2[C@@H]2CCNC[C@@]2(C)O)n(C)c1=O	257329451	XKBFSAPEAJNRQH-AMIZOPFISA-N	293.327	-1.281	0	40	CAAB	
COC(=O)C(C(=O)OC)C(C(=O)OC)C(=O)OC	1733609	YFBFTGJJUOXWIC-UHFFFAOYSA-N	262.214	-1.089	0	40	CAAB	in-vitro
OCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	3874927	NGFMICBWJRZIBI-CLPYTZEMSA-N	286.280	-1.642	0	40	CAAB	
N[C@@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O	5829963	MTDHILKWIRSIHB-AIECOIEWSA-N	259.236	-3.428	0	40	CAAB	
C[C@H](Cn1cccn1)NC(=O)Cn1ccc(=O)n(C)c1=O	31402832	SWLZNYBKTWPKEO-SNVBAGLBSA-N	291.311	-1.052	0	40	CAAB	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1F	33816218	OCMREAUZQAIMOT-UAKXSSHOSA-N	263.200	-1.447	0	40	CAAB	
O=C(CCn1cncn1)N[C@@H]1CCS(=O)(=O)C1	55542308	QBOVGUNTPRMVKM-MRVPVSSYSA-N	258.303	-1.029	0	40	CAAB	
NC1=c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3=O)c2=NCN1	103652711	GQTOOIGVIHIXFE-FAWMWEEZSA-N	267.245	-4.093	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2N)c(=O)[nH]c1=O	4962984	CABJGXNRAVHXCN-PLAGJLMLSA-N	287.272	-3.216	0	40	CAAB	
CC(C)S(=O)(=O)NC1=NCN(C[C@@H](C)O)CN1	40387380	JAPSHZXFJRYZFM-MRVPVSSYSA-N	264.351	-1.129	0	40	CAAB	
CN(CC(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1)S(C)(=O)=O	85469407	JTPCVWXHOCSPAR-HRDYMLBCSA-N	280.346	-1.874	0	40	CAAB	
C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	91364296	ARKKGZQTGXJVKW-UZRKRJFESA-N	260.221	-1.485	0	40	CAAB	
C[C@H](NC(=O)[C@@H]1NC(=O)CNC1=O)C(F)(F)F	254286852	IDIPGSXCCIYLJH-WVZVXSGGSA-N	253.180	-1.332	0	40	CAAB	
Nc1ncnc2c1nc1n2[C@H]2O[C@H](CO)[C@H](O)[C@@H]2O1	4338320	MQMVTEZRMYGLFD-KHLHZJAASA-N	265.229	-1.580	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ccccc12	4990786	JUUDMKQEVVDVGD-WYFGTUCQSA-N	294.263	-1.699	0	40	CAAB	
COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)n1C	5759786	RGWIFRMOUNPLHO-STRWAFKBSA-N	287.272	-2.360	0	40	CAAB	
COC(=O)[C@H](CCCCN)NC(=O)CNC(C)=O	2390931	FIGKGJVUYAFLBI-VIFPVBQESA-N	259.306	-1.091	0	40	CAAB	
NC(=O)CSc1nnc(Cn2ccc(=O)[nH]c2=O)o1	21704371	IOQQWLIAMPORGI-UHFFFAOYSA-N	283.269	-1.455	0	40	CAAB	
O=C(CO)N1CCN(S(=O)(=O)CCCF)CC1	95461835	WOULBSNLHWQKEV-UHFFFAOYSA-N	268.310	-1.188	0	40	CAAB	
CC(C)[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	5230950	WMPHKXHNUNRGGX-FXQIFTODSA-N	251.304	-1.157	0	40	CAAB	
NC(=O)c1cccc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	5811919	WIYQAQIDVXSPMY-ZRUFSTJUSA-N	253.254	-1.061	0	40	CAAB	
NC(=O)CN1C(=O)CO[C@H]2CN(Cc3cccnc3)C[C@H]21	67897695	VWGWEDZZOOTDGU-NEPJUHHUSA-N	290.323	-1.022	0	40	CAAB	biogenic,in-vitro
CNC(=O)CN1C[C@@H](O)[C@H](NC(=O)c2cc[nH]n2)C1	257292008	QJPNQRVVETXHLK-RKDXNWHRSA-N	267.289	-2.069	0	40	CAAB	
NS(=O)(=O)c1ccc2nc(O)c3n[nH]c(=O)n3c2c1	2150471	XVGZETIXBPBKPO-UHFFFAOYSA-N	281.253	-1.076	0	40	CAAB	
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O)C(F)(F)F	2527939	ZXNYUXIMAXVSFN-RUTHBDMASA-N	275.179	-2.535	0	40	CAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	3869603	BIRSGZKFKXLSJQ-STGXQOJASA-N	276.134	-3.376	0	40	CAAB	endogenous,in-vitro
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@H]1O[S@@](=O)O	33941181	NHPYJUAQIKZWFR-RFZPGFLSSA-N	273.288	-2.021	0	40	CAAB	
O=C(Cn1[nH]c(=O)ccc1=O)NC[C@@H]1CCCO1	89765119	KSDJLRRKGZLEQL-QMMMGPOBSA-N	253.258	-1.168	0	40	CAAB	
CC1(C)O[C@@H]2[C@@H](n3cnc(N)nc3=O)O[C@@H](CO)[C@H]2O1	102070612	JPOUCJFPOOJFME-YWIQKCBGSA-N	284.272	-1.370	0	40	CAAB	
CO[C@H]1[C@@H](CO)O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1O	4963104	UYARPHAXAJAZLU-KMPDEGCQSA-N	297.271	-2.033	0	40	CAAB	
Nc1nc(C=O)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5487109	BYSBRXNVNZVSLD-HPUXTKQPSA-N	295.255	-2.168	0	40	CAAB	
O=S(=O)(NCCN1CCNCC1)N1CCOCC1	36269642	REJAICGFOXQQCO-UHFFFAOYSA-N	278.378	-1.942	0	40	CAAB	in-vitro
CS(=O)(=O)N1CN(S(C)(=O)=O)[C@H]2NC(=O)N[C@@H]21	36280225	GEIVKZQWBYZXSX-RFZPGFLSSA-N	284.319	-2.554	0	40	CAAB	
CN(C)CC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	256016402	ZQTHOIGMSJMBLM-IZJRFANQSA-N	281.261	-3.381	0	40	CAAB	in-vitro
O=C(O)CNC(=O)CN/C=C1\SC(=O)NC1=O	618255203	RKPZIBRMJBXYJZ-RJRFIUFISA-N	259.243	-1.399	0	40	CAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4403706	VMAMIMWJAKTQSM-CLYCCYFHSA-N	256.207	-4.771	0	40	CAAB	
NC(=O)c1nc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cs1	5521342	OUMYBZQESQTRHV-WNJXEPBRSA-N	260.271	-1.604	0	40	CAAB	
CO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	21992141	SXUXMRMBWZCMEN-VCGXYPBASA-N	258.230	-2.198	0	40	CAAB	
C[C@@H](Cn1cccn1)NCC(=O)N1CCNC(=O)C1	72267750	JBJMWOOZVPSVGA-JTQLQIEISA-N	265.317	-1.180	0	40	CAAB	
Cn1c(=O)[nH]cc(C(=O)NN2CCOCC2)c1=O	75172482	VSHXUYVAQXRFFZ-UHFFFAOYSA-N	254.246	-1.949	0	40	CAAB	
N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(=O)nc[nH]c21	198233811	PPLSURAOXNSSRH-FWRUNUBUSA-N	267.245	-2.303	0	40	CAAB	
CC(C)(C)NC(=O)CN1CCN(S(N)(=O)=O)CC1	44906739	WTKQGEUCZINEMJ-UHFFFAOYSA-N	278.378	-1.278	0	40	CAAB	
CN(C)c1ncc(CN[C@H](CC(N)=O)C(=O)O)cn1	218763363	SCGKQWJEAKBCOL-MRVPVSSYSA-N	267.289	-1.039	0	40	CAAB	
C[C@@]1(C(=O)NCc2noc(C(N)=O)n2)CNCCO1	257225217	FFIJFBRTXJPGID-JTQLQIEISA-N	269.261	-1.837	0	40	CAAB	
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N)C(=O)O	3861271	MSFSPUZXLOGKHJ-GLPGPYIRSA-N	251.235	-2.758	0	40	CAAB	in-vitro
COC[C@H](C)NC(=O)Cn1ccc(=O)n(C)c1=O	40513882	HEDXUMPFBZSULC-QMMMGPOBSA-N	255.274	-1.302	0	40	CAAB	
N/N=c1\[nH]/c(=N/[N+](=O)[O-])[nH]c2nnc(N[N+](=O)[O-])n12	227149422	AGTSXAWCYROBQC-UHFFFAOYSA-N	271.157	-3.144	0	40	CAAB	
Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	1698590	YBTWWWIJBCCYNR-UAKXSSHOSA-N	259.218	-3.270	0	40	CAAB	in-vitro
OC[C@@H]1O[C@H](n2ccc3c(NO)ncnc32)[C@@H](O)[C@@H]1O	1712154	AESDJLQYSFFKSC-PJFCORBGSA-N	282.256	-1.156	0	40	CAAB	
C[C@@H](O)C(=O)NCCOCCOCCNC(=O)[C@@H](C)O	4101912	DMHQAQIDRHQQRB-NXEZZACHSA-N	292.332	-1.986	0	40	CAAB	
CC(=O)c1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4771421	NXVNRWIFHDPANC-HRDYMLBCSA-N	270.241	-1.620	0	40	CAAB	
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	5116882	SGCGMORCWLEJNZ-VHSXEESVSA-N	292.299	-1.185	0	40	CAAB	endogenous,in-man
N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)O	5274037	HIINQLBHPIQYHN-SNVBAGLBSA-N	295.295	-1.421	0	40	CAAB	in-vitro
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	3869970	NYHBQMYGNKIUIF-FULWYAMNSA-N	283.244	-2.687	0	40	CAAB	
CCCCCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	4692127	HXYXZDBHBFMFTN-KDQWQRHNSA-N	277.317	-1.517	0	40	CAAB	
NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	4773849	GVSGUDGNTHCZHI-HGOUYRHRSA-N	266.261	-2.014	0	40	CAAB	in-vitro,metabolite
[O-][N+]1=C2CCc3c(no[n+]3[O-])[C@@]2(O)C[C@H]1N1CCOCC1	19288266	QBRGVJVCSUYUOO-CMPLNLGQSA-N	296.283	-1.545	0	40	CAAB	
O=C(O)c1ccc(N[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	3999777	VXMVXDITZWJXJN-ROHXPCBUSA-N	299.279	-1.403	0	40	CAAB	biogenic
OCCN(CCO)CCCCN(CCO)CCO	4536196	FRNMYBRCUAHXOK-UHFFFAOYSA-N	264.366	-1.660	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13CS(=O)C[C@@]53[C@H]42	104287790	FKFSERNWCZZUMJ-HRKLODJYSA-N	291.332	-1.301	0	40	CAAB	
CN(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C	1670642	UPBAKFPSOFSREO-UHFFFAOYSA-N	280.332	-1.056	0	40	CAAB	in-vitro
C#CCN/C=C1/C(=O)NC(=S)N(CCOC)C1=O	6908262	VHELFNLRWYBJOW-FPLPWBNLSA-N	267.310	-1.017	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@@H](O)[C@H]1O	901113	MRWXACSTFXYYMV-GHCJXIJMSA-N	252.230	-1.562	0	40	CAAB	endogenous,in-man
O=P(O)(O)OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	4096594	HXRNACQBNUPKDX-ZXXMMSQZSA-N	260.135	-3.103	0	40	CAAB	in-vitro
NC(=O)C(NC(=O)c1ccc2c(c1)OCCCO2)C(N)=O	24839327	WETZHPQMJCMFQJ-UHFFFAOYSA-N	293.279	-1.083	0	40	CAAB	
O=c1c2c(ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)no[n+]2[O-]	103219470	JICWZYLSTGHGRC-UUOKFMHZSA-N	286.200	-3.371	0	40	CAAB	
CCOC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	40124	LPIAFGUWHTTZPO-UHFFFAOYSA-N	252.230	-1.014	0	40	CAAB	
Cn1c(=O)c2c(nc(NCCO)n2CC(N)=O)n(C)c1=O	4623792	GUBUXUDBKOWRKW-UHFFFAOYSA-N	296.287	-2.677	0	40	CAAB	
O=c1[nH]cnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	8655270	MXWQXBHNBVOJRP-FULWYAMNSA-N	269.217	-2.874	0	40	CAAB	
COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	106383637	SIXFVXJMCGPTRB-RXGFPQBGSA-N	286.280	-1.126	0	40	CAAB	biogenic
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)O	4096938	MNLRQHMNZILYPY-ZSDRWIAPSA-N	293.272	-2.580	0	40	CAAB	in-vitro
O=Cc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5019871	BGOFCVIGEYGEOF-QWQWKMKNSA-N	284.264	-1.322	0	40	CAAB	
NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1c[nH]cn1	5387427	BVQMQRWLLWQCLL-BDAKNGLRSA-N	251.290	-1.244	0	40	CAAB	biogenic
NC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](N)[C@H]3CO[C@@H]2O3)CC1	20463910	RNZCSDIMLVSXJD-APWOSFEXSA-N	271.317	-2.004	0	40	CAAB	biogenic,in-vitro
C[C@@H]1CN(S(=O)(=O)N(C)CC(N)=O)C[C@@H](C)O1	45744612	UJQVMXIMRFSBFO-HTQZYQBOSA-N	265.335	-1.243	0	40	CAAB	
CC[C@H](O)CN1CCN(C(=O)[C@@H](C)NC(N)=O)CC1	71881150	FIBYTTAHEOWWNV-ZJUUUORDSA-N	272.349	-1.042	0	40	CAAB	
CNC(=O)CN1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1	257316353	VFERYFWGEOUVLH-NOZJJQNGSA-N	296.327	-1.307	0	40	CAAB	
Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	2575503	JVOJULURLCZUDE-AZRUVXNYSA-N	267.245	-1.980	0	40	CAAB	
CCOC(=O)N[C@@H]1O[C@@H](C(N)=O)[C@@H](O)[C@@H](O)[C@H]1O	4916723	FPYAXCWXWKUKSA-KYRVAOBLSA-N	264.234	-2.975	0	40	CAAB	
CN[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	5833731	LDZKBUFNIZADPS-VGMNWLOBSA-N	255.274	-1.287	0	40	CAAB	
CS(=O)(=O)N1CCN(c2ccc3nnnn3n2)CC1	49320762	HMXPDVHLXABSER-UHFFFAOYSA-N	283.317	-1.399	0	40	CAAB	
CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	65562827	BWWSZEOHVBQJHT-UHFFFAOYSA-N	297.292	-1.324	0	40	CAAB	
NCCCCC(=O)N1C[C@@H](O)[C@H](n2ccc(O)nc2=O)C1	257321699	WCUNAAQMRIBRNK-NXEZZACHSA-N	296.327	-1.178	0	40	CAAB	
Cc1nn([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4877115	ZOKMYTQGKAOIFK-CWKFCGSDSA-N	273.245	-2.758	0	40	CAAB	
COCC(=O)N1C[C@@H]2COC[C@]2(CNS(C)(=O)=O)C1	96208879	DMHNAGYGRKQTCH-KOLCDFICSA-N	292.357	-1.343	0	40	CAAB	
CCOCC(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1	257242795	IEDXZTITCKSPJC-VXGBXAGGSA-N	271.361	-1.158	0	40	CAAB	
COC(=O)c1cc(=O)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O2	134100	GHWRPIWERNQUAK-HKVUECMASA-N	284.224	-1.959	0	40	CAAB	
Cn1c(=O)c2c3no[n+]([O-])c3c(=O)n(C)c2n(C)c1=O	163912	RBAMQDJSOLCGPA-UHFFFAOYSA-N	279.212	-2.290	0	40	CAAB	
NC(=O)CN1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1	257322222	WFCIMDJMAKBUAI-QWRGUYRKSA-N	283.328	-1.438	0	40	CAAB	
O=c1ncnc2[nH]n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc1-2	6499772	ZHSGHNBMRIOXLR-DHCFDGJBSA-N	268.229	-2.317	0	40	CAAB	
CN(CCO)CCOC(=O)N[C@@H]1CCS(=O)(=O)C1	40168401	IOSWZZSEXZWLTH-SECBINFHSA-N	280.346	-1.176	0	40	CAAB	
NS(=O)(=O)NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	247746701	QHZQZBUFBRMQIN-VWDOSNQTSA-N	260.271	-1.171	0	40	CAAB	
C[C@](N)(CCS(=O)(=O)CP(=O)(O)O)C(=O)O	6482071	OFAHKLFJNFAKGO-LURJTMIESA-N	275.219	-1.272	0	40	CAAB	
O=S1(=O)C[C@H](N2CCOCC2)[C@@H](N2CCOCC2)C1	19805343	PHVGMXDFUJRPRB-RYUDHWBXSA-N	290.385	-1.184	0	40	CAAB	
CN1CCN(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	102206797	IJANTBBLMDERGZ-NAKRPEOUSA-N	281.312	-1.081	0	40	CAAB	
CC(=O)N[C@@H]1[C@@H](OC(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	195528664	CSHJQINNMOQHDM-KJPMQGKISA-N	263.290	-1.645	0	40	CAAB	
Nc1nn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2ncccc12	245240066	OANMEFBTIUXIMC-FBSDJGSXSA-N	266.257	-1.375	0	40	CAAB	
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H](O)[C@H]1O	1702626	METOOOPOWVLDNT-NEIIFZKFSA-N	281.272	-1.592	0	40	CAAB	
C[C@]1(O)[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	2583382	NBKORJKMMVZAOZ-BNJNZJEJSA-N	258.230	-2.462	0	40	CAAB	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)N([N+](=O)[O-])CCN1[N+](=O)[O-]	3156948	CLFNWIBDLOPWHS-HTQZYQBOSA-N	292.204	-1.234	0	40	CAAB	
O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1O[S@@](=O)O	33941182	NHPYJUAQIKZWFR-WHFBIAKZSA-N	273.288	-2.021	0	40	CAAB	
CN1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1	257202066	AKHZYYIVVZWGQT-ZYHUDNBSSA-N	266.301	-1.366	0	40	CAAB	
CC(=O)N1CCO[C@]2(COCCN(S(C)(=O)=O)C2)C1	1252671578	ZEVWDFUHBQCBFN-LLVKDONJSA-N	292.357	-1.104	0	40	CAAB	
Cn1c(=O)c2cnc(N3CCOCC3)nc2n(C)c1=O	519672	BBISNMXAZAFIJV-UHFFFAOYSA-N	277.284	-1.136	0	40	CAAB	biogenic
OCC(CO)N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	3875283	FZNCGRZWXLXZSZ-CVPUBMOQSA-N	267.278	-4.492	0	40	CAAB	in-vitro
Nc1ncnc2c1nc(N)n2[C@H]1C[C@H](O)[C@@H](CO)O1	5163023	KHQCCEUMCUSZKM-KVQBGUIXSA-N	266.261	-1.369	0	40	CAAB	
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO	18140538	ZKLLSNQJRLJIGT-UYFOZJQFSA-N	260.135	-3.260	0	40	CAAB	endogenous,in-man
Nc1nc(=O)c2nnn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH]1	16931781	QLBHLFDZMJYBOX-WDCZJNDASA-N	268.233	-2.263	0	40	CAAB	
CO[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	35024887	SXUXMRMBWZCMEN-VHKYIWFCSA-N	258.230	-2.198	0	40	CAAB	
Cn1nnc(NC(=O)CSc2nnnn2C)n1	1441751	DMXPTYGGMCGSPI-UHFFFAOYSA-N	255.267	-1.536	0	40	CAAB	
CCN[C@@H]1N[C@H](N)N[C@@H](Oc2ccc(=O)[nH]n2)N1	26895554	IIVBLGWDQZZADP-DJLDLDEBSA-N	255.282	-2.650	0	40	CAAB	
C[C@@H](NS(=O)(=O)c1cccc(-n2cnnn2)c1)C(N)=O	58283176	QDHJHLQRFBUGDH-SSDOTTSWSA-N	296.312	-1.186	0	40	CAAB	
O=C(NC[C@@H]1CCCO1)C(=O)NCC1(O)CCOCC1	70639041	DSZRAQMOJUTGCC-JTQLQIEISA-N	286.328	-1.061	0	40	CAAB	
Cc1cn([C@@H]2C[C@@H](CN)[C@@H](O)[C@@H]2O)c(=O)nc1O	1848354931	DCNSVOCUYGRSQU-JQCXWYLXSA-N	255.274	-1.501	0	40	CAAB	
CC(=O)N[C@@H]1[C@@H](OC(C)C)O[C@H](CO)[C@H](O)[C@H]1O	195528666	CSHJQINNMOQHDM-NMUGVGKYSA-N	263.290	-1.645	0	40	CAAB	
C[C@H](O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)O)C(=O)O	247966296	XIJGQQSWFLAFEL-CIUDSAMLSA-N	290.316	-1.396	0	40	CAAB	
CO[C@]12C(=O)N(C)C(=O)N(C)[C@]1(OC)NC(=O)N2C	339601	NDOKUOMWPDJOAX-NXEZZACHSA-N	272.261	-1.192	0	40	CAAB	
NCc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	5010884	AFMKIRMZLLCSAV-CIPNSKCISA-N	295.299	-1.916	0	40	CAAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCCNc1ncccn1	49094860	QBAVKNBVYDTPHD-ZETCQYMHSA-N	278.272	-1.397	0	40	CAAB	
CO[C@H]1[C@@H](n2cnc3c(=O)[nH]cnc32)O[C@@H](CO)[C@H]1O	83290849	HPHXOIULGYVAKW-POYYFJLXSA-N	282.256	-1.615	0	40	CAAB	
NC1=NC(=O)[C@@H]2N=CN([C@H]3O[C@@H](CO)[C@H](O)[C@H]3F)C2=N1	230470460	HPEZIHWMGSYKTN-AVSSIOMCSA-N	285.235	-2.632	0	40	CAAB	
O=C(Cn1ncccc1=O)N1CC(N2C(=O)COC2=O)C1	252492174	MFEBBJNCCBMYPH-UHFFFAOYSA-N	292.251	-1.567	0	40	CAAB	
O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O	1718508	JCUMQTAAEUDUPK-UHFFFAOYSA-N	273.201	-2.352	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)cc1F	4804388	ABSZGUKVQXZPRF-KVPKETBZSA-N	276.220	-2.323	0	40	CAAB	
Cn1nc(C(=O)N[C@H]2CCC(=O)NC2=O)ccc1=O	89754655	WSWLTIWLGGBZHR-LURJTMIESA-N	264.241	-1.685	0	40	CAAB	
O=C(NCc1nnc2c(O)nccn12)c1cnn[nH]1	238821162	CRKHOHRTWIZODG-UHFFFAOYSA-N	260.217	-1.122	0	40	CAAB	
CC(=O)N1CCN(/C=c2\sc3ncnn3c2=O)CC1	618254950	KROSUJUCBBANCS-TWGQIWQCSA-N	279.325	-1.228	0	40	CAAB	
NC(=O)c1ccc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	4900214	NCAHRPOFSWUZKN-HLFIEIIFSA-N	270.241	-2.441	0	40	CAAB	
Nc1nc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2c(=O)[nH]1	17428499	ZUTSIPKQKRZENB-ICKFSKTQSA-N	283.244	-2.687	0	40	CAAB	
O=C(CN1CCNCC1)N[C@@H]1CCS(=O)(=O)C1	19976633	OHCOMNFXDYYQGL-SECBINFHSA-N	261.347	-1.805	0	40	CAAB	in-vitro
COCCN1C(=O)/C(=C\NCC(N)=O)C(=O)NC1=S	25561797	DWPPJIBCRHXKSQ-XQRVVYSFSA-N	286.313	-2.165	0	40	CAAB	
COc1coc(Cn2c(=O)n(C)c(=O)n(C)c2=O)cc1=O	96191838	YHJKSWZNFLROFX-UHFFFAOYSA-N	295.251	-1.744	0	40	CAAB	
COC(C)(C)C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257335528	YKOHZBVAMWPICQ-HTQZYQBOSA-N	280.346	-1.468	0	40	CAAB	
OC[C@@H](O)[C@H]1OCCCCOCCCNC[C@@H](O)[C@H]1O	2037958356	XASOOLVJWQXJMP-FDYHWXHSSA-N	293.360	-1.763	0	40	CAAB	
O=P(O)(O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	1529564	NBSCHQHZLSJFNQ-YDMGZANHSA-N	260.135	-3.104	0	40	CAAB	
CCOC(=O)N[C@H]1O[C@@H](C(N)=O)[C@@H](O)[C@@H](O)[C@@H]1O	4916725	FPYAXCWXWKUKSA-GTEJVURCSA-N	264.234	-2.975	0	40	CAAB	
CN(CCO)C[C@@H](O)Cn1cnc2ncnc(N)c21	5549706	LOJDKMCKVZLEBI-MRVPVSSYSA-N	266.305	-1.307	0	40	CAAB	
C[C@H]1CN=C(C(O)(C2=N[C@H](C)CN2)C2=NC[C@@H](C)N2)N1	68604475	HFFISAHREMQLJE-HLTSFMKQSA-N	278.360	-1.112	0	40	CAAB	
C#CCCC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	167603439	KFJNGXGIGJWRMC-OFPNECHXSA-N	259.258	-2.684	0	40	CAAB	
COCCN1[C@@H]2CN(C)C[C@@H]2OCCS1(=O)=O	1534645844	KKHCDJGJZGWSOK-ZJUUUORDSA-N	264.347	-1.023	0	40	CAAB	
O=C(O)/C=C/c1cn([C@H]2OC[C@H](CO)[C@@H]2O)c(=O)[nH]c1=O	158458	OKZXFIFRXLDNKI-IIWKREKESA-N	298.251	-1.867	0	40	CAAB	
Cn1c(=O)c2c(ncn2Cc2nnc(N)s2)n(C)c1=O	269992	KRDKNDZQGGQOLJ-UHFFFAOYSA-N	293.312	-1.084	0	40	CAAB	
Cc1cn([C@@H]2CC[C@@H](N)[C@@H](O)[C@H]2O)c(O)nc1=O	257291858	QIXLSCWKWZIKNW-BGZDPUMWSA-N	255.274	-1.359	0	40	CAAB	
COC(CNC(=O)C(=O)NN1CCOCC1)OC	1775969064	VXWCCNUSFQGYNF-UHFFFAOYSA-N	261.278	-1.915	0	40	CAAB	
CS(=O)(=O)CC[C@@H](C(=O)O)N1C(=O)C=CC1=O	6019440	YYNDITMIOYYROY-LURJTMIESA-N	261.255	-1.201	0	40	CAAB	
Cc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	5432894	SUSHDSMGFVANCQ-ZOLYEBIHSA-N	286.280	-1.121	0	40	CAAB	
NC(=O)C(=CN1C(=O)CC(=O)N=C1S)C(N)=O	5566549	JWQBZKADKHYCKH-UHFFFAOYSA-N	256.243	-2.114	0	40	CAAB	
O=C(CN1CCCC1=O)N1CCN(CCO)CC1	33883763	AIOWJHHZXDSGKI-UHFFFAOYSA-N	255.318	-1.255	0	40	CAAB	
COCC(=O)NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O	96296098	NWLZQNQXQCZWNS-WZRBSPASSA-N	287.360	-1.781	0	40	CAAB	biogenic,in-vitro
CCOC(=O)N(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1	217363172	LFJVZMLLSSVDLH-IUCAKERBSA-N	281.330	-1.015	0	40	CAAB	
CC1=CC(=O)N(CCNC(=O)[C@@H]2CCCNC2=O)C1=O	77367	PEFDFIMRLJGMSV-SECBINFHSA-N	279.296	-1.056	0	40	CAAB	
NS(=O)(=O)c1nc(S(=O)(=O)O)c2nc[nH]c2n1	3954095	VAIYYFVTPIUDBS-UHFFFAOYSA-N	279.259	-1.753	0	40	CAAB	in-vitro
OC[C@@H]1O[C@@H](c2[nH]nc3c(S)ncnc23)[C@H](O)[C@@H]1O	4879868	LQKUBPCOEHEOEC-JXZMSUHUSA-N	284.297	-1.204	0	40	CAAB	
CCOC(=O)CN1C[C@H](O)[C@@H](C(=O)OCC)C1=O	26893909	YHVCMAOCJVOQEI-IONNQARKSA-N	259.258	-1.068	0	40	CAAB	
CS(=O)(=O)NC(=O)Cn1nnc2ccccc2c1=O	40543839	OGGMVRLMJBNKEO-UHFFFAOYSA-N	282.281	-1.133	0	40	CAAB	
O=C(O)CN[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O	2482064	KBOVRCICYVLPDN-CRCLSJGQSA-N	273.288	-2.286	0	40	CAAB	
CNC(=O)NC(=O)COC(=O)C1=NNC(=O)CC1	6637324	INLFWIGKEDTDIB-UHFFFAOYSA-N	256.218	-1.749	0	40	CAAB	
CN(C)CCN1C[C@@H](C(=O)N2CCC[C@@H]2C(N)=O)CC1=O	73356420	UJIGHDHJLWERBQ-WDEREUQCSA-N	296.371	-1.127	0	40	CAAB	
CO[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	2510812	YHRRPHCORALGKQ-GHCJXIJMSA-N	272.257	-1.889	0	40	CAAB	
Nc1cc(=O)[nH]c(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	8627910	IAWBRLLEDFEHGP-MRNHWOGBSA-N	275.286	-2.117	0	40	CAAB	
COC(=O)NCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	55142921	PGWBCYJJTVYQLE-ZETCQYMHSA-N	264.303	-1.012	0	40	CAAB	
C[C@]1(C(N)=O)CN(C(=O)Cn2cccn2)CCO1	72378251	VVSVDIVIPDZVBP-LLVKDONJSA-N	252.274	-1.014	0	40	CAAB	
N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1N1C=N[C@H]2C(=O)NC(=O)N=C21	1569989259	CBLBFVUOGPBHNZ-SWHIICLGSA-N	283.244	-3.247	0	40	CAAB	
O=C1N[C@@H](N2CCNC2=O)[C@@H](N2CCNC2=O)N1	12363376	ADEWVZJNYQYJTL-OLQVQODUSA-N	254.250	-1.998	0	40	CAAB	
CS(=O)(=O)NCCCNC(=O)[C@H]1CNC(=O)N1	89486756	AROHVRYAGNMOHB-ZCFIWIBFSA-N	264.307	-2.277	0	40	CAAB	
O=c1[nH]nc(S[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	3983963	ZFFWXRUJXNIWHI-GTBMBKLPSA-N	277.258	-3.011	0	40	CAAB	biogenic
CC(=O)CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O	5631629	AUJZNTOLELIKCH-ZETCQYMHSA-N	287.272	-2.083	0	40	CAAB	
COC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(C)=O	6491445	FKSWBCPVKXRWMC-GJMOJQLCSA-N	287.316	-1.307	0	40	CAAB	
O=c1[nH]c(=S)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	6591380	ZLOIGESWDJYCTF-IHBLQFBFSA-N	260.271	-1.483	0	40	CAAB	in-vitro
O=C(NCCOCCO)C(=O)Nc1c[nH]ccc1=O	44901628	DDVQEZBSDFBDOU-UHFFFAOYSA-N	269.257	-1.562	0	40	CAAB	
Cc1nc(N)c2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	1703265	GKGLSSGTVJAELC-TXRROPDSSA-N	281.272	-1.672	0	40	CAAB	
COC(=O)[C@@H]1O[C@@H](SCCN)[C@@H](O)[C@@H](O)[C@@H]1O	5648685	RFHOUCJSGFDVLE-ODFJCRMZSA-N	267.303	-2.341	0	40	CAAB	in-vitro
COCCn1c(NN)nc2c1c(=O)n(C)c(=O)n2C	12580845	WPSZJLMOJZCUQQ-UHFFFAOYSA-N	268.277	-1.634	0	40	CAAB	
O=S1(=O)C[C@@H](N2CCOCC2)[C@H](N2CCOCC2)C1	19805345	PHVGMXDFUJRPRB-VXGBXAGGSA-N	290.385	-1.184	0	40	CAAB	
CS(=O)(=O)N1CC[C@@](O)(CN2CCOCC2)C1	205685881	YFCDXQFQFXAACC-SNVBAGLBSA-N	264.347	-1.285	0	40	CAAB	
CCC(=O)NCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	217349447	XDSCQMDDBGPCRO-MRVPVSSYSA-N	298.386	-1.381	0	40	CAAB	
CC(=O)N1CCO[C@](C)(C(=O)NCCN2CCNC2=O)C1	257320460	VWXNWLBPGLWPJC-ZDUSSCGKSA-N	298.343	-1.235	0	40	CAAB	
CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C	415713	LKUOXYYVMOEDGT-UHFFFAOYSA-N	297.340	-1.191	0	40	CAAB	
O=c1[nH]c(=O)c2nnc(N3CCOCC3)nc2[nH]1	5789254	NUWHKWFUYSANPY-UHFFFAOYSA-N	250.218	-1.762	0	40	CAAB	biogenic
O=C1C[C@@H]2CS(=O)(=O)C[C@H]2N1CCN1CCOCC1	19626529	NYOJYEVWVZGKJK-GHMZBOCLSA-N	288.369	-1.036	0	40	CAAB	
CCC[C@H](O)[C@@H]1OCC2=C1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O	49181955	TWDKEWYUAIMHMA-YWDKUUMZSA-N	260.286	-1.700	0	40	CAAB	biogenic,in-vitro
C[C@H]1CN=C(C(O)(C2=N[C@H](C)CN2)C2=NC[C@H](C)N2)N1	68604464	HFFISAHREMQLJE-XHNCKOQMSA-N	278.360	-1.112	0	40	CAAB	
NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2516165	BBBXWRGITSUJPB-YUMQZZPRSA-N	275.305	-1.123	0	40	CAAB	endogenous,in-man
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1F	3880163	STRZQWQNZQMHQR-FJDLHZNMSA-N	261.209	-2.424	0	40	CAAB	
O=S1(=O)CC[C@H](S(=O)(=O)N2CCN[C@@H]2O)C1	225706838	NKZWMQHNCASUSV-BQBZGAKWSA-N	270.332	-2.316	0	40	CAAB	
Cn1c(=O)c2ncn([C@H]3CNC[C@@H]3O)c2n(C)c1=O	257272489	NCOZNISBLSTWCG-BQBZGAKWSA-N	265.273	-2.061	0	40	CAAB	
CSc1cc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	4878504	GURFOMRQWBRJDP-QIJVNODQSA-N	290.297	-2.130	0	40	CAAB	
N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	5116906	SGCGMORCWLEJNZ-ZJUUUORDSA-N	292.299	-1.185	0	40	CAAB	endogenous,in-man
CN1CCN(C(=O)CNC(=O)c2ccn(C)n2)CC1	96192344	SIKZTHXNYNDJRR-UHFFFAOYSA-N	265.317	-1.076	0	40	CAAB	
OC[C@@H]1O[C@H](n2nnc3ccccc32)[C@H](O)[C@H](O)[C@@H]1O	4306187	DGJIWQRFVGEAEV-KQSJRHEJSA-N	281.268	-1.596	0	40	CAAB	
COC(=O)[C@@H]1OCO[C@@H]2[C@@H]1OCO[C@H]2C(=O)OC	4353288	AEYYDCMADDBIJM-ULAWRXDQSA-N	262.214	-1.185	0	40	CAAB	in-vitro
O=C(O)CCN1CCN(C(=O)CN2CCOCC2)CC1	71793322	SSEDOEWPAUUTEL-UHFFFAOYSA-N	285.344	-1.063	0	40	CAAB	
CCOC(=O)NC(=O)c1cn(OC)c(=O)[nH]c1=O	1397132	USLJOOJADKSHIM-UHFFFAOYSA-N	257.202	-1.519	0	40	CAAB	
C#CCCC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	167603086	KFJNGXGIGJWRMC-RTCAKPBESA-N	259.258	-2.684	0	40	CAAB	
CCC(=O)N(C[C@H](O)CO)[C@@H]1CCS(=O)(=O)C1	217351308	OZQVWAWTBKZJKE-BDAKNGLRSA-N	265.331	-1.235	0	40	CAAB	
O=S(=O)(O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	3869698	PRDZVHCOEWJPOB-AIECOIEWSA-N	259.236	-3.821	0	40	CAAB	
OCCNCCNC(=S)NCCNCCO	5410711	LHWGBJSRSPRLDD-UHFFFAOYSA-N	250.368	-2.386	0	40	CAAB	
Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	28090442	MIKUYHXYGGJMLM-GFRUICAKSA-N	283.244	-2.687	0	40	CAAB	biogenic,in-vitro
Cc1n[nH]cc1CN1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1	585292057	WOIHJIORSKKNLJ-MCIONIFRSA-N	296.371	-1.044	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	8613125	NYHBQMYGNKIUIF-GFRUICAKSA-N	283.244	-2.687	0	40	CAAB	biogenic,in-vitro
CC1(C)O[C@H]2O[C@H](CN(CCO)CCO)[C@H](O)[C@H]2O1	22115785	NLRSBKVKLXHVKF-LMLFDSFASA-N	277.317	-1.490	0	40	CAAB	
CN(C)[C@@H]1CN(C(=O)CNS(C)(=O)=O)C[C@H]1O	205682808	WZPOUTIIDVNBSE-HTQZYQBOSA-N	265.335	-2.331	0	40	CAAB	
O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	4887587	LTHDIZOWAIGONP-KODRXGBYSA-N	260.135	-2.347	0	40	CAAB	
NC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	4990800	JUWYSPSHBRXOGR-HAVMAKPUSA-N	282.260	-2.720	0	40	CAAB	in-vitro
CCOc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)s1	5492787	QBABIYUFXXOHQF-BDVNFPICSA-N	278.286	-1.685	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC(C)C	16029797	VDQAQYRNQLHKTP-CSYMLDBXSA-N	277.317	-1.397	0	40	CAAB	
O=C1[C@@H]2C=C[C@@H]([C@@H]3C=C[C@@H]2N(CCO)C3=O)N1CCO	101035957	KEJQBFRNHSQKLV-USZNOCQGSA-N	278.308	-1.249	0	40	CAAB	
O=P(O)(O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	2522704	GACTWZZMVMUKNG-BXKVDMCESA-N	262.151	-3.468	0	40	CAAB	endogenous,in-man
Cc1cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	5432895	SUSHDSMGFVANCQ-QWQWKMKNSA-N	286.280	-1.121	0	40	CAAB	
CS(=O)(=O)NCCC(=O)N[C@@H]1CCCCNC1=O	42479240	APHDICPXVLDIQD-MRVPVSSYSA-N	277.346	-1.289	0	40	CAAB	
CC(=O)N[C@@H]1[C@H](OC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	239807484	CSHJQINNMOQHDM-RCZSTQMZSA-N	263.290	-1.645	0	40	CAAB	
O=C(NC[C@@]1(O)CCOC1)C(=O)Nc1ccon1	390832237	YEMORNSHPUEEIJ-JTQLQIEISA-N	255.230	-1.119	0	40	CAAB	
CO[C@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@H]1O	2516303	RYAFZRROCNNRFK-RYVZHVEOSA-N	281.272	-1.326	0	40	CAAB	
O=c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1	4521965	TVCBDTCUOVDLNZ-HJEFZAFNSA-N	261.259	-2.088	0	40	CAAB	
O=c1[nH]cc(F)c(=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5012327	CFYQMKPQRGCEPB-FJDLHZNMSA-N	262.193	-2.713	0	40	CAAB	
OC[C@@H]1O[C@@H](n2c(NO)nc3c(O)ncnc32)[C@@H](O)[C@@H]1O	17419757	YOYBCGAPWORLGO-FULWYAMNSA-N	299.243	-2.056	0	40	CAAB	
O=C(Cn1cnnn1)Nc1cc(N2CCOCC2)ncn1	75166264	YTEXFDICFBNPDI-UHFFFAOYSA-N	290.287	-1.062	0	40	CAAB	
O=c1[nH]cnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	17721396	DPRSKJHWKNHBOW-MCHASIABSA-N	267.241	-1.664	0	40	CAAB	
O=C1CN(CCn2nc3ccccn3c2=O)CCN1	26900297	PWYQSWMRPKECJT-UHFFFAOYSA-N	261.285	-1.072	0	40	CAAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1CCS(=O)(=O)C1	40166542	PKXUMEXGVIJIJG-CSMHCCOUSA-N	294.354	-1.636	0	40	CAAB	
CN1CCN(C[C@@H](O)CN2CCCNCC2)CC1	64875908	JAMSSPURYNGIKO-ZDUSSCGKSA-N	256.394	-1.110	0	40	CAAB	
CS(=O)(=O)N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1cncnc1	72321626	TZAKTNGPVQZGOG-ZYUZMQFOSA-N	273.314	-1.397	0	40	CAAB	biogenic,in-vitro
CC(=O)N1C(=C([N+](=O)[O-])[N+](=O)[O-])N(C(C)=O)[C@H](O)[C@@H]1O	101421434	BPPZRLKCSSXJRN-OCAPTIKFSA-N	290.188	-1.986	0	40	CAAB	
O=C(O)/C=C\c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	114046788	YWQZUENVQOQEHJ-IWMFZOCNSA-N	298.251	-1.725	0	40	CAAB	
NC1=NC(=O)[C@H]2N=CN([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3F)C2=N1	211643538	HPEZIHWMGSYKTN-ACMZXCNDSA-N	285.235	-2.632	0	40	CAAB	
CCOC(=O)NC(=O)c1cn(CCO)c(=O)[nH]c1=O	1400757	JHSOFNUZHZYCMY-UHFFFAOYSA-N	271.229	-1.585	0	40	CAAB	
O=C1C=CC(=O)N1C[C@H](O)[C@H](O)CN1C(=O)C=CC1=O	2581749	VNJBTKQBKFMEHH-OCAPTIKFSA-N	280.236	-2.442	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c2=NCN2C=CNC=32)C[C@H]1O	215748585	MNHQQGZAPSGZFS-VGMNWLOBSA-N	277.284	-2.443	0	40	CAAB	
O=C(Nc1c[nH]c(=O)[nH]c1=O)C(=O)N1CCOCC1	12391597	PQTGHMSRZOPVBT-UHFFFAOYSA-N	268.229	-2.140	0	40	CAAB	
CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	217348439	OPFVTNVACFXDHY-VHSXEESVSA-N	276.358	-1.302	0	40	CAAB	
Cn1c(=O)c2c(ncn2C[C@H](O)CNC=O)n(C)c1=O	12427903	NJDZLBUBZLKKDA-SSDOTTSWSA-N	281.272	-2.459	0	40	CAAB	
CCn1nnc2c(=O)n(CC(=O)N3CCOCC3)cnc21	13531327	VWFGQMBXEDAHHP-UHFFFAOYSA-N	292.299	-1.133	0	40	CAAB	
O=C(CN1CCNCC1)NCCCN1CCOCC1	37393657	WPDIOTPBAYLQHN-UHFFFAOYSA-N	270.377	-1.270	0	40	CAAB	
OC[C@H]1O[C@@H](n2ccc(=S)nc2O)[C@H](O)[C@H]1O	77319489	ZLOIGESWDJYCTF-PXBUCIJWSA-N	260.271	-1.070	0	40	CAAB	biogenic,in-vitro
CN(C)/C=C1\C(=O)Nc2c1c(=O)n(C)c(=O)n2C	104187684	WNIZHQRNRGSVQD-WAYWQWQTSA-N	250.258	-1.061	0	40	CAAB	
CNC(=O)[C@@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn21	247951304	LZSFTPOQRYHLHD-VIFPVBQESA-N	287.345	-1.208	0	40	CAAB	
N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	5273846	MALNXHYEPCSPPU-NXEZZACHSA-N	268.269	-1.176	0	40	CAAB	endogenous,in-man
O=c1ccn([C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5766765	JAENUIKAWXKZRR-GDUBFJJUSA-N	274.229	-3.491	0	40	CAAB	
CCc1c(O)c(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13407173	TWPCYGOMAMBJOR-KXGXSXBTSA-N	271.269	-1.272	0	40	CAAB	
CCOC(=O)CN1C[C@@H](O)[C@@H](C(=O)OCC)C1=O	26893907	YHVCMAOCJVOQEI-VXNVDRBHSA-N	259.258	-1.068	0	40	CAAB	
C[C@@]1(O)[C@@H](n2ccc(N)nc2=O)O[C@H](CO)[C@H]1O	28477488	PPUDLEUZKVJXSZ-RWDUTDNCSA-N	257.246	-2.173	0	40	CAAB	biogenic
CN(C(=O)c1ncn[nH]1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	248055395	OGNNRVOFOWNKFX-QCOGTNEFSA-N	288.260	-3.323	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c(NO)ncnc32)[C@H](O)[C@@H]1O	4104777	QROZCFCNYCVEDO-WDHZHIADSA-N	283.244	-1.761	0	40	CAAB	
COc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	6508	IXOXBSCIXZEQEQ-CMEPRQAFSA-N	297.271	-1.971	0	40	CAAB	
O=P(O)(O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	3869663	HXXFSFRBOHSIMQ-RUTHBDMASA-N	260.135	-3.104	0	40	CAAB	in-vitro
Nc1ncnc2c1ncn2[C@H]1OC[C@@H](CO)[C@@H]1O	4823094	KQLDDLUWUFBQHP-GRQVRMODSA-N	251.246	-1.093	0	40	CAAB	biogenic,in-vitro
N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O	12503055	YMJBYRVFGYXULK-VFUOTHLCSA-N	259.151	-3.138	0	40	CAAB	in-vitro
CN1CN=c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=C1N	13545929	QQBGTSSELNKRID-IOSLPCCCSA-N	283.288	-3.959	0	40	CAAB	in-vitro,metabolite
NCCCOCCOCCOCCOC[C@H](O)CO	43163772	NMDYUHXIQMXZMK-GFCCVEGCSA-N	281.349	-1.245	0	40	CAAB	
CC(=O)NCC(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1	44955673	AYYSXEKHTFKDRD-JTQLQIEISA-N	291.373	-1.090	0	40	CAAB	
Nc1nnnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1714686	JNGWKCBNKZBPLB-PXMDKTAGSA-N	268.233	-2.585	0	40	CAAB	
Cn1c(=O)c2c(ncn2CN2CCOCC2)n(C)c1=O	31308253	HGLLQAPXHCAZBP-UHFFFAOYSA-N	279.300	-1.277	0	40	CAAB	
O=S(=O)(O)C[C@@H](O)CN(CO)C(CO)CO	87491353	VTQNJICAQCLYFD-ZETCQYMHSA-N	259.280	-3.160	0	40	CAAB	
C/C=C/C(=O)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1	585287925	IEBICWZMJVNPMH-SHDFMIEBSA-N	270.329	-1.173	0	40	CAAB	
OC[C@@H]1O[C@@H](c2[nH]nc3c(O)ncnc23)[C@H](O)[C@@H]1O	4771881	MTCJZZBQNCXKAP-JXZMSUHUSA-N	268.229	-1.788	0	40	CAAB	
Nc1ncnc2ncn(C[C@H](O)CN(CCO)CCO)c12	5594780	HFYCYCHDAXGQEH-SECBINFHSA-N	296.331	-1.944	0	40	CAAB	
Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-]	13306074	VYSCKHGOLQAMAT-UHTZMRCNSA-N	283.244	-2.742	0	40	CAAB	biogenic,in-vitro
CS(=O)(=O)N1CC(C(=O)NCCN2CCOCC2)C1	70817225	CXRZQFLXSKFPIP-UHFFFAOYSA-N	291.373	-1.674	0	40	CAAB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O	77264566	PYZOOLFZYUPBKZ-MRTMQBJTSA-N	290.345	-1.823	0	40	CAAB	biogenic,in-vitro
CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	408723537	YRMGTOSCGKTILH-BNHYGAARSA-N	251.308	-2.634	0	40	CAAB	
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc12	4990795	QJRMOKUTZGNUQR-BTQIBKBOSA-N	293.279	-1.410	0	40	CAAB	
N[C@H](CCCCNC[C@@H](O)CC[C@@H](N)C(=O)O)C(=O)O	14418070	SWTKBYSXMULFHZ-IVZWLZJFSA-N	291.348	-1.289	0	40	CAAB	
O=S1(=O)C[C@@H](N2CCOCC2)[C@@H](N2CCOCC2)C1	22932482	PHVGMXDFUJRPRB-TXEJJXNPSA-N	290.385	-1.184	0	40	CAAB	
CN(CC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1)S(C)(=O)=O	85469404	JTPCVWXHOCSPAR-IWSPIJDZSA-N	280.346	-1.874	0	40	CAAB	
COCC(=O)N[C@@H]1CN(CC2(O)CCOCC2)C[C@H]1O	257212854	CFFMTXULBQMKKW-GHMZBOCLSA-N	288.344	-1.664	0	40	CAAB	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)O	8585110	MNLRQHMNZILYPY-KEMCNNPQSA-N	293.272	-2.580	0	40	CAAB	
NCC(=O)NCC(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)O	100497861	OCFPWXJLIKLFJA-RNFRBKRXSA-N	269.261	-2.498	0	40	CAAB	
C[C@H](O)C(=O)NCCCC[C@@H](NC(=O)[C@@H](C)O)C(=O)O	247966298	XIJGQQSWFLAFEL-DJLDLDEBSA-N	290.316	-1.396	0	40	CAAB	
CS(=O)(=O)N1CCC[C@@]12CCN(CC(N)=O)C[C@@H]2O	257294390	QTWVWBGFOKYWKG-ONGXEEELSA-N	291.373	-1.668	0	40	CAAB	
N=C(N)NCCC[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)O	1575285	LQJAALCCPOTJGB-HTQZYQBOSA-N	271.321	-1.347	0	40	CAAB	endogenous,in-man
CC[C@@H](C)NC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21	4270024	LUBLJNNKQRFOKK-DTLFHODZSA-N	255.278	-1.109	0	40	CAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)[nH]1	6524728	FIRDBEQIJQERSE-JSKYLQRQSA-N	264.184	-1.578	0	40	CAAB	
CN(CC(=O)NCCCN1CCOCC1)S(C)(=O)=O	22606698	MVHMFXFFWYQCMN-UHFFFAOYSA-N	293.389	-1.284	0	40	CAAB	
Cn1cnn(CCC(=O)N2C[C@H](F)C[C@H]2CO)c1=O	329035651	YNUQLZWKHCUITQ-BDAKNGLRSA-N	272.280	-1.097	0	40	CAAB	
Cn1cc(S(=O)(=O)N2CCCC2)c(=O)n(C)c1=O	5109026	OXJSPZBHVJUCEL-UHFFFAOYSA-N	273.314	-1.132	0	40	CAAB	
CS(=O)(=O)N1CCCN(S(C)(=O)=O)CC1	6249172	RJITXAUHRAFGDJ-UHFFFAOYSA-N	256.349	-1.087	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1Cl	13515193	NJCXGFKPQSFZIB-FSDSQADBSA-N	262.649	-1.169	0	40	CAAB	in-vitro
CC[C@@H](O)CN1CCN(C(=O)[C@H](C)NC(N)=O)CC1	71881154	FIBYTTAHEOWWNV-VHSXEESVSA-N	272.349	-1.042	0	40	CAAB	
CC(C)NC(=O)CN1CCN([C@@H]2CC(=O)NC2=O)CC1	100180466	UFSQCZWKGPANDX-SNVBAGLBSA-N	282.344	-1.456	0	40	CAAB	
Nc1nc(O)c2ncn([C@@H]3C[C@@H](N)[C@@H](CO)O3)c2n1	256673484	HOQBPAWPBCAUGA-PBXRRBTRSA-N	266.261	-1.279	0	40	CAAB	
CN1[C@@H]2CN(C3COC3)C[C@@H]2OCCS1(=O)=O	1534639825	IPUVJTHVDGLBCR-ZJUUUORDSA-N	262.331	-1.270	0	40	CAAB	
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	8830752	FPGSEBKFEJEOSA-WCHFOYDZSA-N	299.243	-3.393	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1	286970	LBMJXDRTHCOBGU-CHWFTXMASA-N	268.269	-1.329	0	40	CAAB	
C[C@H](CO)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	517162	XJJHRAQDBMIYJX-MRVPVSSYSA-N	281.316	-1.596	0	40	CAAB	biogenic
CS(=O)(=O)c1nc(S(C)(=O)=O)c2[nH]c(=O)[nH]c2n1	1621847	BRZAPDLZVLXGDF-UHFFFAOYSA-N	292.298	-1.547	0	40	CAAB	
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O)c1ccccc1	2545170	VSGKVJPCJOJUBP-XGZQDADWSA-N	283.280	-1.784	0	40	CAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4403708	VMAMIMWJAKTQSM-OUIVRQFQSA-N	256.207	-4.771	0	40	CAAB	
Cc1c(O)c(=O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5496526	RYWYYPYGPHEYCG-CDEVMZEPSA-N	257.242	-1.526	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1	5734770	VHHMUCUXNAQPMW-YVECIDJPSA-N	295.295	-1.624	0	40	CAAB	
CNC(=O)CN1CCN(C(C)=O)C[C@H](C(=O)N(C)C)C1	257296939	RFCNHCYQUJPLHD-LLVKDONJSA-N	284.360	-1.399	0	40	CAAB	
Nc1nc(=O)n([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)cc1F	4900060	XFQSDALDOVQOKO-HSNKUXOKSA-N	275.236	-2.034	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](F)[C@H]1O	5337351	QCDAWXDDXYQEJJ-IGMRMVRISA-N	269.236	-1.003	0	40	CAAB	
CCOC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	5385636	CIOFMTDTBDVWFN-MUNAIBHASA-N	287.272	-1.747	0	40	CAAB	
Cn1c(N2CCOCC2)c(C=O)c(=O)n(C)c1=O	34528900	DBRRBDVVUMXCLQ-UHFFFAOYSA-N	253.258	-1.267	0	40	CAAB	
O=C1C=C[C@@H]2NN=N[C@@H]2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	245241220	YZGLTMFCRMXBAC-MBOSOLAWSA-N	270.245	-2.511	0	40	CAAB	
C[C@@H](O)[C@H](NC(=O)c1c[nH]c(=O)nc1N)C(=O)O	1727446	AMGXTZHMKHVLFM-WUJLRWPWSA-N	256.218	-2.084	0	40	CAAB	
COc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4758477	IXOXBSCIXZEQEQ-WDHZHIADSA-N	297.271	-1.971	0	40	CAAB	
CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	5711915	PRIOYEZNDKYFSU-DJLDLDEBSA-N	288.231	-1.113	0	40	CAAB	
CN(C(=O)C[C@H]1NC(=O)NC1=O)[C@@H]1CCS(=O)(=O)C1	42813273	FBGKWXFAIPLWGS-RNFRBKRXSA-N	289.313	-1.770	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2N)c(=O)[nH]1	78175059	ROPTVRLUGSPXNH-AOTGGKNNSA-N	282.260	-2.720	0	40	CAAB	
COC(=O)CNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	1070734	PXXHELHJPQSULV-UHFFFAOYSA-N	277.258	-2.177	0	40	CAAB	
O=c1ccc2n[nH]nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3852535	NEJMHPHGOOTALN-LHGNLISDSA-N	268.229	-2.269	0	40	CAAB	
O=C(O)/C=C/c1cn([C@H]2OC[C@@H](CO)[C@H]2O)c(=O)[nH]c1=O	4277214	OKZXFIFRXLDNKI-UCRWCEMOSA-N	298.251	-1.867	0	40	CAAB	
Nc1nc2c(nnn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	4705853	QOVIBFFZCVPCEI-VCAJRUBLSA-N	284.232	-3.292	0	40	CAAB	
COC(=O)c1ccccc1NC[C@H](O)[C@H](O)[C@H](O)CO	4824070	PHYDBSLSWTYYTE-TUAOUCFPSA-N	285.296	-1.040	0	40	CAAB	
CC(C)NC(=O)CNC(=O)CSc1nc(N)nc(N)n1	9836449	QSGWNCGBUYWVMT-UHFFFAOYSA-N	299.360	-1.231	0	40	CAAB	
C#CCCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	167603216	KFJNGXGIGJWRMC-RMJBVJBCSA-N	259.258	-2.684	0	40	CAAB	
CNCC(=O)NC[C@]1(O)CCN(c2ncccn2)C1	257288570	PUSWFAHGGDYERX-GFCCVEGCSA-N	265.317	-1.247	0	40	CAAB	
O=C(NC1CS(=O)(=O)C1)[C@@H]1CNCC12CCOCC2	2056226213	NAVVVVHLEZOSIV-JTQLQIEISA-N	288.369	-1.084	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	3832327	UGRNVLGKAGREKS-GCXDCGAKSA-N	265.273	-1.316	0	40	CAAB	in-vivo
CC[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	4275832	OULDILXOVFVVGR-PSECUOHOSA-N	277.317	-1.255	0	40	CAAB	
CNS(=O)(=O)CCNC(=O)[C@@]12CNC[C@@H]1CN(C)C2	65399021	AHANPPROMKAISC-MWLCHTKSSA-N	290.389	-2.197	0	40	CAAB	
Cn1c(=O)c2c(nc(Cl)n2CC(N)=O)n(C)c1=O	6637101	AEIZITPRYKNOHI-UHFFFAOYSA-N	271.664	-1.428	0	40	CAAB	
NC(=O)CN(CCN(CC(N)=O)CC(N)=O)CC(N)=O	19202376	KGBURRFUTVSDKX-UHFFFAOYSA-N	288.308	-4.468	0	40	CAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@H](O)[C@@H](O)CO)C2	19331417	YHVMNTQNLJRCTI-WUODLYOHSA-N	286.372	-1.565	0	40	CAAB	
O=C(NCCNC(=O)[C@H]1CCCN1)[C@H]1CCCN1	5600257	ZLULQGQKUNFCBL-NXEZZACHSA-N	254.334	-1.277	0	40	CAAB	
O=C(O)[C@@H]1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1	43710732	AGZXTDUDXXPCMJ-FHKSGDNWSA-N	253.276	-2.823	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(COC[C@@]516)[C@@H]2[C@H]43	104188467	FWUYOYYYNCHIIG-JXVBCUAGSA-N	259.265	-1.034	0	40	CAAB	
CN1C[C@@H]2OCCS(=O)(=O)N(CC(=O)N(C)C)[C@@H]2C1	1534645850	LBESJAKSRFNGSY-ZJUUUORDSA-N	291.373	-1.581	0	40	CAAB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	4602235	RMXUFBPORJBBEZ-IWYOCHMKSA-N	288.256	-3.183	0	40	CAAB	
Nc1ccn([C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1	5811562	FRPKULGZVITZAI-GDUBFJJUSA-N	273.245	-3.202	0	40	CAAB	
O=C1CN(C(=O)C2CN(S(=O)(=O)C3CC3)C2)CCN1	70839318	UTWRYWNMQVTQGA-UHFFFAOYSA-N	287.341	-1.631	0	40	CAAB	
NS(=O)(=O)NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	247746703	QHZQZBUFBRMQIN-ZTYPAOSTSA-N	260.271	-1.171	0	40	CAAB	
CNC(=O)[C@@H]1CN(CC(=O)N(C)C)CCN(C(C)=O)C1	257343723	ZUDOJSBCYOVXKQ-LLVKDONJSA-N	284.360	-1.399	0	40	CAAB	
CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCN(C)C	20464914	RLAOGUQKBPITPK-MROQNXINSA-N	289.376	-1.895	0	40	CAAB	biogenic,in-vitro
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cnc(O)nc1O	575421346	PDODRBZLKLPLFA-INEUFUBQSA-N	286.269	-1.417	0	40	CAAB	
COCCCNC(=O)C(=O)NCCN1CCOCC1	19831286	LPPRKASUBOMGEJ-UHFFFAOYSA-N	273.333	-1.413	0	40	CAAB	
CC(=O)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	40477861	ACLWSQRTPYCBTG-UHFFFAOYSA-N	280.328	-1.252	0	40	CAAB	
CCS(=O)(=O)N1CCN(Cc2nnnn2C)CC1	95393604	ISLXSIDWTYDNQM-UHFFFAOYSA-N	274.350	-1.323	0	40	CAAB	
O=C(CCNc1nnc(O)nc1O)N1CCOCC1	8772689	VJGWULCSZFVBSK-UHFFFAOYSA-N	269.261	-1.056	0	40	CAAB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N	17141127	ZAYHVCMSTBRABG-VOQBNFLRSA-N	257.246	-2.255	0	40	CAAB	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1F	22059422	STRZQWQNZQMHQR-FZGKIIIMSA-N	261.209	-2.424	0	40	CAAB	in-vitro
CNC(=O)C(=O)NCC1CCN(S(C)(=O)=O)CC1	43941600	CDBYEVPPEALCMB-UHFFFAOYSA-N	277.346	-1.480	0	40	CAAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)CCC(=O)O	1444282	HSAMQBUHDPJVRI-UHFFFAOYSA-N	262.243	-1.380	0	40	CAAB	
C[C@H](O)Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	4318071	FNTKPVCBAJZHEO-LURJTMIESA-N	283.288	-1.792	0	40	CAAB	
CCOC(=O)C(C(=O)OCC)c1nc(=O)[nH]c(=O)[nH]1	8616985	CZVURWKLVXYGOW-UHFFFAOYSA-N	271.229	-1.332	0	40	CAAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1nonc1N	8892435	VSCLYEVLJJZSFS-UHFFFAOYSA-N	288.245	-1.862	0	40	CAAB	
CS(=O)(=O)N1CC(C(=O)N2CCNC(=O)C2)C1	70817977	CTEUWWVFDZPVDJ-UHFFFAOYSA-N	261.303	-2.164	0	40	CAAB	
O=CN1CCN(c2c(NCCO)c(=O)c2=O)CC1	101694758	HNHWCFAOXITIDQ-UHFFFAOYSA-N	253.258	-2.035	0	40	CAAB	
CCC(=O)N1C(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]21	217350751	DXTALIMHYVXUCT-HTQZYQBOSA-N	276.314	-1.182	0	40	CAAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC[C@@H]1CCCO1	62617	QNAAPEBSPDMFGA-ZETCQYMHSA-N	289.313	-1.171	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1O	4522546	JNSNEXAWGVQGPR-NEIIFZKFSA-N	297.271	-2.619	0	40	CAAB	
OC[C@@H]1O[C@H](c2n[nH]c3c(NO)ncnc23)[C@H](O)[C@@H]1O	8638190	CPDRHPJWFLNFOO-DGRLJHMASA-N	283.244	-1.692	0	40	CAAB	
CO[C@H]1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H](CO)[C@H]1O	8830753	OVYNGSFVYRPRCG-WDHZHIADSA-N	297.271	-2.033	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)O	79670001	MNLRQHMNZILYPY-GMMOYWAKSA-N	293.272	-2.580	0	40	CAAB	
COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1	225514988	SBEKEORBVOCPDS-AGACJPFCSA-N	274.317	-1.616	0	40	CAAB	biogenic,in-vitro
CC(=O)NC[C@]1(O)CN(c2ccncn2)C[C@H]1O	257251461	JQVOBUWVBLMNBV-KOLCDFICSA-N	252.274	-1.475	0	40	CAAB	
O=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	5037495	OLZAGZCCJJBKNZ-ZOLYEBIHSA-N	284.264	-1.322	0	40	CAAB	
NC(=O)c1cnn2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	5554437	ZICQDBREULUGSK-PJFCORBGSA-N	282.256	-2.154	0	40	CAAB	
O=C1CCC(C(=O)OCC(=O)N2CCOCC2)=NN1	6293085	BBGJLQQRNAZSLP-UHFFFAOYSA-N	269.257	-1.346	0	40	CAAB	
CN1CCN(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1	4395666	IJANTBBLMDERGZ-VLEAKVRGSA-N	281.312	-1.081	0	40	CAAB	
NC(=O)Cn1ncc(N2CCNC(=O)C2)c(Cl)c1=O	63965002	LARQWSRUIUIGAJ-UHFFFAOYSA-N	285.691	-1.682	0	40	CAAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCNC(=O)C2)C1	42379097	AMAANSCEFXAWNB-SECBINFHSA-N	289.357	-1.384	0	40	CAAB	
COC[C@H](O)CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	72404662	UJOUPGJPXUCKJT-NWDGAFQWSA-N	292.401	-1.202	0	40	CAAB	
OC[C@@H]1O[C@H](n2nnc3ccccc32)[C@H](O)[C@@H](O)[C@H]1O	239296764	DGJIWQRFVGEAEV-NGDQXYMTSA-N	281.268	-1.596	0	40	CAAB	
Nc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4353415	ZDTFMPXQUSBYRL-HFXAWCPLSA-N	282.260	-2.398	0	40	CAAB	
CCN(CC)S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1O	5247162	PCMRGBBTUZYVRV-SFYZADRCSA-N	271.360	-1.184	0	40	CAAB	
COC(=O)C1=C(C)N(NC(N)=O)[C@](C)(O)[C@]12CCOC2=O	5757495	LCRYSXFUVYHJIP-VXGBXAGGSA-N	299.283	-1.026	0	40	CAAB	
COc1nc2c(c(=O)n1C)N[C@@H]([C@@H](O)[C@H](O)CO)C=N2	5941296	CAQVDIDTLSKKGR-ATRFCDNQSA-N	284.272	-2.001	0	40	CAAB	
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1	11616075	SDUQYLNIPVEERB-QXRNQMCJSA-N	263.200	-1.289	0	40	CAAB	in-vitro
CN(C)/C=C1/C(=O)Nc2c1c(=O)n(C)c(=O)n2C	17060338	WNIZHQRNRGSVQD-AATRIKPKSA-N	250.258	-1.061	0	40	CAAB	
Cc1nnn(CC2=C(C(=O)O)N3C(=O)[C@H](N)[C@@H]3SC2)n1	39385063	KTSKNAZWQDHVKV-RCOVLWMOSA-N	296.312	-1.437	0	40	CAAB	
O=Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	103133265	OLZAGZCCJJBKNZ-VEGXAWMVSA-N	284.264	-1.322	0	40	CAAB	
CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)C(=O)C1	217347652	SKEYKAXNIDURAK-IUCAKERBSA-N	290.341	-1.775	0	40	CAAB	
CNC(=O)[C@H]1COC2(CN(C(=O)N(C)C)C2)CN1C	306128875	HNKDYYZRRGTRJC-SECBINFHSA-N	270.333	-1.201	0	40	CAAB	
C[C@@H](O[C@H]1[C@H](N)[C@H](O)O[C@H](CO)[C@@H]1O)C(=O)O	5706551	MSFSPUZXLOGKHJ-IDKXIYKKSA-N	251.235	-2.758	0	40	CAAB	in-vitro
Nc1ncnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34441457	KRRZKBNCONNKPI-IOSLPCCCSA-N	284.247	-1.236	0	40	CAAB	
CC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1	85484743	RWYFZABPLDFELM-NQMVMOMDSA-N	269.257	-1.158	0	40	CAAB	
NC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253578548	YMJWCYLPMHAALV-AIECOIEWSA-N	253.280	-3.876	0	40	CAAB	
CC(C)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CO)nn1	1549160105	AQQZMSXQEGMCPN-HBNTYKKESA-N	256.306	-1.103	0	40	CAAB	
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1F	1607318	STRZQWQNZQMHQR-LENIQADQSA-N	261.209	-2.424	0	40	CAAB	
C[C@@]1(C(N)=O)CN(S(=O)(=O)N2CCOCC2)CCO1	72379543	JRVJDXWGXZUFJY-JTQLQIEISA-N	293.345	-1.860	0	40	CAAB	
COCCCNC(=O)C(=O)NCCCN1CCOCC1	170338610	ADQKVFSTXZKJHV-UHFFFAOYSA-N	287.360	-1.022	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13COC[C@@]53[C@H]42	104188437	ADCNXQWYHVWORN-PYPNNAPFSA-N	259.265	-1.034	0	40	CAAB	
O=C(NCO)N(CO)[C@]1(CO)C(=O)NC(=O)N1CO	209933570	CHUZDWOCSGISNS-QMMMGPOBSA-N	278.221	-3.912	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccnc12	4104684	UEXJVZRHJPPDOU-KQYNXXCUSA-N	296.239	-2.909	0	40	CAAB	biogenic,in-vitro
CCCCCC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4692128	HXYXZDBHBFMFTN-ZOUWBMGKSA-N	277.317	-1.517	0	40	CAAB	
COc1ccc([C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4962332	QUPNYQFCFRSKQP-UMSGYPCISA-N	270.281	-1.004	0	40	CAAB	
Nc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nsc12	5594786	YGFGQYZYMXRMTP-MRNHWOGBSA-N	284.297	-1.178	0	40	CAAB	in-vitro
Cn1c(NC(=O)CN2CCOCC2)cc(=O)n(C)c1=O	5753447	IBMGDFHDHDBHKS-UHFFFAOYSA-N	282.300	-1.645	0	40	CAAB	
NC1=NNC(=O)c2nnc3c(C(=O)O)cnn3c2S1	16958136	IHLZTSZCXUKLJF-UHFFFAOYSA-N	279.241	-1.112	0	40	CAAB	
O=C(NCCCO)C(=O)NCCCN1CCOCC1	170369932	QHDVUKXFKKACLV-UHFFFAOYSA-N	273.333	-1.677	0	40	CAAB	
C[n+]1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21	4714976	SYPRQIWERSQQNL-HGOUYRHRSA-O	299.263	-3.546	0	40	CAAB	in-vitro
CC(C)NC(=O)CN1CCN(S(=O)(=O)N(C)C)CC1	95948723	UIQBLGDAMBELJM-UHFFFAOYSA-N	292.405	-1.065	0	40	CAAB	
O=C1[C@@H]2C=C[C@@H]([C@H]3C=C[C@H]2N(CCO)C3=O)N1CCO	104275980	KEJQBFRNHSQKLV-KKOKHZNYSA-N	278.308	-1.249	0	40	CAAB	
O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O)C(F)(F)F	10128341	ZXNYUXIMAXVSFN-GKFJPSPNSA-N	275.179	-2.535	0	40	CAAB	
Cn1c(=O)c2c(ncn2CCC(=O)NC(N)=O)n(C)c1=O	12538610	QZWSTNWLPFXMGJ-UHFFFAOYSA-N	294.271	-1.981	0	40	CAAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@H](C(=O)O)C2)c1=O	37436299	ZLYZUCMNUAJHOO-VIFPVBQESA-N	295.295	-1.130	0	40	CAAB	
CN(C(=O)c1ncn[nH]1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	248055394	OGNNRVOFOWNKFX-NCDMCVCMSA-N	288.260	-3.323	0	40	CAAB	
Cc1cc(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	253598169	YTXIGTCAQNODGD-WJTVCTBASA-N	286.280	-1.121	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4188112	PAECLWKKOWTEJJ-LFRLGQHFSA-N	297.271	-2.619	0	40	CAAB	
CCOC(=O)N[C@H]1[C@@H](OC)O[C@@H](CO)[C@@H](O)[C@@H]1O	4531019	CHTSPTDZDOVVKL-CBHQDSPSSA-N	265.262	-1.814	0	40	CAAB	
CCOC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OCC	4531048	NADOSNCNAZVVED-LOLPMWEVSA-N	279.289	-1.423	0	40	CAAB	
O=C(NCc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4533062	DMWRWTMLTXLUSX-WISYIIOYSA-N	285.296	-2.261	0	40	CAAB	
O=C(O)CCCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	22054059	KTNVTDIFZTZBJY-DMWPJOQESA-N	277.317	-1.609	0	40	CAAB	
CN(CCO)CCOC(=O)N[C@@H]1C=CS(=O)(=O)C1	40168411	SNBUUEIAFLESTJ-SECBINFHSA-N	278.330	-1.053	0	40	CAAB	
CC(=O)N[C@H]1CCCN(C(=O)Cn2cnnn2)C1	95950666	ODDHLVHXOLLQEO-VIFPVBQESA-N	252.278	-1.200	0	40	CAAB	
COCCNC(=O)C[C@H]1SC[C@@H](C(=O)OC)NC1=O	5031808	ZIIJRELDLUTOLZ-JGVFFNPUSA-N	290.341	-1.088	0	40	CAAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@@H]1O	16321740	SSKIKIHFNHSINB-XIVUIJJLSA-N	286.244	-2.441	0	40	CAAB	
O=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCOCC1	67896254	MWTLRMGDQIVECJ-VIFPVBQESA-N	283.284	-1.242	0	40	CAAB	biogenic,in-vitro
C[C@]1(C(N)=O)CN(S(=O)(=O)c2cn[nH]c2)CCO1	72379913	NTYSSBCOTZDXSO-SECBINFHSA-N	274.302	-1.325	0	40	CAAB	
CONC(=O)C1CN(c2ncnc3c2nnn3C)C1	96096773	DAGIVSXCBSWLJP-UHFFFAOYSA-N	263.261	-1.128	0	40	CAAB	
N[C@@H](CC[C@@H](O)CNCCCC[C@@H](N)C(=O)O)C(=O)O	257547123	SWTKBYSXMULFHZ-BBBLOLIVSA-N	291.348	-1.289	0	40	CAAB	
Cn1cnn(CCC(=O)N2C[C@@H](F)C[C@H]2CO)c1=O	329035653	YNUQLZWKHCUITQ-IUCAKERBSA-N	272.280	-1.097	0	40	CAAB	
CO[C@@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@@H](CO)[C@H]1O	4517834	FPUGCISOLXNPPC-YRCUVVFSSA-N	281.272	-1.326	0	40	CAAB	in-man
O=c1ccc2n[nH]nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	44028834	NEJMHPHGOOTALN-VPCXQMTMSA-N	268.229	-2.269	0	40	CAAB	in-vitro
NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	4773851	GVSGUDGNTHCZHI-PERBPWGJSA-N	266.261	-2.014	0	40	CAAB	in-vitro,metabolite
CS(=O)(=O)CC1=NC(=N)N=C1CS(C)(=O)=O	5567378	ONVNDMHYVXQCHE-UHFFFAOYSA-N	265.316	-1.094	0	40	CAAB	
CN(C(=O)c1ncn[nH]1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5674957	OGNNRVOFOWNKFX-JZISLWQYSA-N	288.260	-3.323	0	40	CAAB	
Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O	3869414	XKQZIXVJVUPORE-RPDRRWSUSA-N	276.249	-3.868	0	40	CAAB	endogenous,in-man
Nc1nc2c(c(=O)[nH]1)N=C([C@@H](O)[C@H](O)CO)CN2	3869856	YQIFAMYNGGOTFB-INEUFUBQSA-N	255.234	-2.436	0	40	CAAB	endogenous,in-man
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1F	3871128	FHIDNBAQOFJWCA-SKHQTKALSA-N	262.193	-2.713	0	40	CAAB	
O=c1[nH]cnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4879197	DPRSKJHWKNHBOW-RFOGZPIASA-N	267.241	-1.664	0	40	CAAB	
CNCC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	257288571	PUSWFAHGGDYERX-LBPRGKRZSA-N	265.317	-1.247	0	40	CAAB	
OC[C@@H]1O[C@@H](Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	1105255	LKZGXPMJCWRGTC-MTVMDMGHSA-N	255.270	-1.102	0	40	CAAB	
COC(=O)[C@H](CSC[C@@H](O)[C@H](O)CO)NC(C)=O	65748968	PVFUHIGCVXFCNR-DJLDLDEBSA-N	281.330	-1.889	0	40	CAAB	in-vitro
O=c1c2c(ncn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)no[n+]2[O-]	245239472	JICWZYLSTGHGRC-FTWQFJAYSA-N	286.200	-3.371	0	40	CAAB	
Cc1c(O)c(=O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5496523	RYWYYPYGPHEYCG-IANFPDNMSA-N	257.242	-1.526	0	40	CAAB	
COC(=O)[C@@H](OCCOCC(=O)OCC(=O)O)C(=O)O	247839313	NIUKTUBWMWJRPC-QMMMGPOBSA-N	294.212	-1.726	0	40	CAAB	
CNC(=O)CN1CCN(C(C)=O)C[C@@H](C(=O)N(C)C)C1	257296940	RFCNHCYQUJPLHD-NSHDSACASA-N	284.360	-1.399	0	40	CAAB	
CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(C)CC1	20465197	IGIZZNSAOVCTHJ-MROQNXINSA-N	273.377	-1.715	0	40	CAAB	biogenic,in-vitro
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1	34573039	OMVQZDUAKZZNEF-APDUKXCWSA-N	281.261	-3.395	0	40	CAAB	in-vitro
CC(C)S(=O)(=O)NC1=NCN(CCCO)CN1	40387294	MIAATNKGCYSGLE-UHFFFAOYSA-N	264.351	-1.127	0	40	CAAB	
O=C(O)CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4530268	QEHGETHQXBNOTO-UMWONPOSSA-N	253.207	-4.377	0	40	CAAB	
O=C(O)/C=C\C(=O)NCCNC(=O)/C=C\C(=O)O	100473925	OYNNHEMQCZQNEW-CCAGOZQPSA-N	256.214	-1.500	0	40	CAAB	
CN1NC(C2NN(C)C(=O)N(C)N2)NN(C)C1=O	1580104	LIHUMEUDJCOHRH-UHFFFAOYSA-N	258.286	-2.349	0	40	CAAB	
OC[C@@H]1O[C@H](n2nnc3ccccc32)[C@@H](O)[C@H](O)[C@@H]1O	4306193	DGJIWQRFVGEAEV-KNZXXDILSA-N	281.268	-1.596	0	40	CAAB	
Nc1nnnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4880093	JNGWKCBNKZBPLB-HFXAWCPLSA-N	268.233	-2.585	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H]1O	5590521	IBYWUFHJUDTSOC-NDDNGWRZSA-N	281.228	-1.888	0	40	CAAB	
C[C@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@H]1N(C)C	78895844	SLKUSZQKGGGMFM-DTWKUNHWSA-N	268.317	-1.053	0	40	CAAB	
O=C(O)COCCOC(=O)CCNC(=O)COCCO	725398941	LUJCVWMSPJDGMZ-UHFFFAOYSA-N	293.272	-1.854	0	40	CAAB	
Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4783126	JVOJULURLCZUDE-XQXXSGGOSA-N	267.245	-1.980	0	40	CAAB	
CCN1C(=O)[C@H]2NN=C(C(=O)c3cnccn3)[C@@H]2C1=O	101360404	XXNIDHGVGQBYHK-CBAPKCEASA-N	273.252	-1.008	0	40	CAAB	
CNc1ncnc2c1ncn2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	166753323	QVJSCOXNRSGOQJ-FCKMSMMTSA-N	297.271	-2.264	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1	4533421	CYKWATZSCQBYBA-PZWNZHSQSA-N	298.295	-1.968	0	40	CAAB	
Nc1nc2c(nnn2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	4705854	QOVIBFFZCVPCEI-REZRJACNSA-N	284.232	-3.292	0	40	CAAB	
Cc1cn2c(nc3c2c(=O)n(CC(N)=O)c(=O)n3C)o1	6660766	CJJPZEMNRCQRAP-UHFFFAOYSA-N	277.240	-1.265	0	40	CAAB	
NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O	2561014	BYYNJRSNDARRBX-YFKPBYRVSA-N	260.250	-3.104	0	40	CAAB	
C[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)N(C)C	58323382	AQCHKQFEINBTJS-MRVPVSSYSA-N	265.335	-1.370	0	40	CAAB	
CNC(=O)CN(C)c1cnn(CC(N)=O)c(=O)c1Cl	65607271	LBQZNGPMFGJDGS-UHFFFAOYSA-N	287.707	-1.436	0	40	CAAB	
CN1CCO[C@@H](CNCC(=O)N2CCNC(=O)C2)C1	78783631	XWCNTPQWRZHSOE-JTQLQIEISA-N	270.333	-2.135	0	40	CAAB	
CC(=O)[C@]1(O)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	114074531	VNOPDYRWCWFIBS-KBVBSXBZSA-N	284.268	-1.555	0	40	CAAB	
N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1cnc2c(=O)nc[nH]c21	205079547	PPLSURAOXNSSRH-ZODYKUIJSA-N	267.245	-2.303	0	40	CAAB	
O=C(O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4013877	VXMVXDITZWJXJN-KQSJRHEJSA-N	299.279	-1.403	0	40	CAAB	
O=S1(=O)C[C@@H](O)[C@H](NCCCN2CCOCC2)C1	4340000	MRUSFGXEQJNQMH-GHMZBOCLSA-N	278.374	-1.544	0	40	CAAB	
O=C(NCc1cccnc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	13726054	KYKXVKTXPTXSPE-UHFFFAOYSA-N	289.251	-1.287	0	40	CAAB	
COc1cc(OC)c(S(N)(=O)=O)cc1S(N)(=O)=O	96305701	WPTORNSMLBYTKH-UHFFFAOYSA-N	296.326	-1.001	0	40	CAAB	
O=C1NC(=O)C(O)(Nc2ccccc2C(=O)O)C(=O)N1	4863232	SVXDJYOKGUOPEY-UHFFFAOYSA-N	279.208	-1.149	0	40	CAAB	
CN[C@@H]1[C@H](CO)O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H]1O	4963541	HFQKBHYQKIHLKT-NAEKMDOESA-N	281.272	-2.042	0	40	CAAB	
O=C(NC1CCCCC1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	8613195	VQCGPMVENPEPDO-GWOFURMSSA-N	277.317	-2.129	0	40	CAAB	
COc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	248141694	SIXFVXJMCGPTRB-WJTVCTBASA-N	286.280	-1.126	0	40	CAAB	
CNc1ncnc2c1ncn2[C@@H]1C[C@H](N)[C@H](O)[C@@H]1O	257240650	HUNHJRNLLROPJD-JWIUVKOKSA-N	264.289	-1.138	0	40	CAAB	
CC(=O)NC(NC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4722413	NLEYMEWIUAFBTA-HXFLIBJXSA-N	280.277	-3.979	0	40	CAAB	
CN(C)CCNc1c(N2CCN(C=O)CC2)c(=O)c1=O	101706018	UHFDHOIUQXIRTI-UHFFFAOYSA-N	280.328	-1.466	0	40	CAAB	
CS(=O)(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257289208	PXNJGLVFBDIFNE-RKDXNWHRSA-N	250.320	-1.677	0	40	CAAB	
C[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H](O)[C@H]1O	4876777	RSNBCGPCWSPXDC-NEIIFZKFSA-N	282.256	-1.880	0	40	CAAB	
O=c1nc(N2CCCC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5496464	ZFIUCFWZYKWSQR-ZDDJMSTPSA-N	297.311	-1.545	0	40	CAAB	
OC[C@@H]1O[C@H](n2ccc3c2ncn2nnnc32)[C@@H](O)[C@@H]1O	1731267	PBWCBZIHVNYMFQ-PJFCORBGSA-N	292.255	-1.915	0	40	CAAB	
N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	5273845	MALNXHYEPCSPPU-ZJUUUORDSA-N	268.269	-1.176	0	40	CAAB	endogenous,in-man
O=C(Nc1cccc(O)c1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411517	AMELDRCRBINBCA-DBIOUOCHSA-N	287.268	-2.233	0	40	CAAB	
COC(=O)C1=C(C)N(NC(N)=O)[C@@](C)(O)[C@@]12CCOC2=O	5757526	LCRYSXFUVYHJIP-RYUDHWBXSA-N	299.283	-1.026	0	40	CAAB	
O=CN([C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	217409162	MRXVSZZHOFYUFD-DTORHVGOSA-N	281.355	-1.181	0	40	CAAB	
O=C(CCCn1cccn1)N[C@@H]1COC[C@@H](O)[C@H]1O	585285217	NFMGHPHLPVNVAS-FOGDFJRCSA-N	269.301	-1.100	0	40	CAAB	
O=P(O)(O)O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	1560403778	YLYKAEKEKWAWLH-WNJXEPBRSA-N	256.147	-2.521	0	40	CAAB	
COC(=O)C1=C(C)N(NC(N)=O)[C@@](C)(O)[C@]12CCOC2=O	1620908	LCRYSXFUVYHJIP-NWDGAFQWSA-N	299.283	-1.026	0	40	CAAB	
OC[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	4304314	NEZJDVYDSZTRFS-KQSJRHEJSA-N	256.254	-1.135	0	40	CAAB	
O=S1(=O)CC[C@@H](S(=O)(=O)N2CCN[C@H]2O)C1	217370667	NKZWMQHNCASUSV-RNFRBKRXSA-N	270.332	-2.316	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	6228	GBBJCSTXCAQSSJ-JVZYCSMKSA-N	260.221	-1.566	0	40	CAAB	biogenic,in-vitro
CS(=O)(=O)c1nc(N)c(S(N)(=O)=O)c(N)n1	4821833	FWSOOFXSPYJIQS-UHFFFAOYSA-N	267.292	-2.308	0	40	CAAB	
C[C@@H](O)Cn1c(NCCCO)nc2c1c(=O)[nH]c(=O)n2C	4911647	UEFBONORXDLOLJ-SSDOTTSWSA-N	297.315	-1.402	0	40	CAAB	
C[C@@H]1O[C@H](O)[C@@H](NC(=O)CCCCCN)[C@H](O)[C@@H]1O	95889660	RCKZVLYLBBHWCN-KDQWQRHNSA-N	276.333	-1.551	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3872577	HBUBKKRHXORPQB-HFXAWCPLSA-N	285.235	-1.841	0	40	CAAB	
O=C(NCCO)C(=O)NC[C@H]1COC2(CCCC2)O1	5352391	WZKYCQYVVWDSLE-VIFPVBQESA-N	272.301	-1.103	0	40	CAAB	
CO[C@H]1O[C@@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	5883037	UZKGZRGNYURGOF-XUVCUMPTSA-N	258.248	-2.672	0	40	CAAB	
CCOCCCNC(=O)C(=O)NCC(=O)NC1CC1	9578914	NPDWPYIMNAJHOL-UHFFFAOYSA-N	271.317	-1.076	0	40	CAAB	
C[C@H](CN1CCOCC1)NC(=O)CN(C)S(C)(=O)=O	48311685	NVHFUDZKKXIKQT-SNVBAGLBSA-N	293.389	-1.285	0	40	CAAB	
O=CN([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	217409241	MRXVSZZHOFYUFD-IUCAKERBSA-N	281.355	-1.181	0	40	CAAB	
CN1CCO[C@](C)(C(=O)N2CCn3c(CO)nnc3C2)C1	257316464	VFSGGJGFJSXZKH-ZDUSSCGKSA-N	295.343	-1.167	0	40	CAAB	
O=c1c2cc3c(=O)n(CO)c(=O)c3cc2c(=O)n1CO	1586853	WYIYWJZGIKXMHD-UHFFFAOYSA-N	276.204	-2.188	0	40	CAAB	
NNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4159267	DGKZTAGCCXJUAT-PERBPWGJSA-N	282.260	-2.277	0	40	CAAB	
CC[C@H](CO)NC(=O)C(=O)NCCN1CCOCC1	38717972	DCRPZRYDIJBNJM-SNVBAGLBSA-N	273.333	-1.678	0	40	CAAB	
COCC(=O)N[C@@H]1CN(Cc2cn(C)cn2)C[C@H]1O	257230026	GALPOAFMANXKJG-GHMZBOCLSA-N	268.317	-1.272	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)O)[C@@H](O)[C@@H](CO)O[C@H]1O	8602542	MNLRQHMNZILYPY-CZPSBDGJSA-N	293.272	-2.580	0	40	CAAB	
CC(=O)N1CCOC[C@@]2(C1)CN(S(C)(=O)=O)CCO2	96049923	OVGQUOYOYJCAGU-LLVKDONJSA-N	292.357	-1.104	0	40	CAAB	
CC(C)(CO)[C@H](O)C(=O)NCCS(=O)(=O)O	1666581	IZRUXXTXKZAGQQ-ZCFIWIBFSA-N	255.292	-1.630	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2c1CCCC2	5567000	JOQQLBHFZDFOSZ-BTQIBKBOSA-N	298.295	-1.973	0	40	CAAB	
CN(CCCNC(=O)[C@H]1CCC(=O)N1)S(C)(=O)=O	89340343	NMJDTAFFGRRKNC-MRVPVSSYSA-N	277.346	-1.337	0	40	CAAB	
CC(=O)N[C@@H]1CCCN(C(=O)Cn2cnnn2)C1	95950665	ODDHLVHXOLLQEO-SECBINFHSA-N	252.278	-1.200	0	40	CAAB	
O=CN[C@@H]([C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	252514262	BQMNNOUGNOODJO-MYJAWHEDSA-N	295.382	-1.030	0	40	CAAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)N1CCCC1	257315829	VCXVMGZORZXSLN-ZJUUUORDSA-N	290.389	-1.407	0	40	CAAB	
CN(CC(=O)NCc1ccccn1)[C@@H]1COC[C@@H](O)[C@H]1O	585288003	LZBBTSYLRVNHGC-BZPMIXESSA-N	295.339	-1.250	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)cc1F	4804389	ABSZGUKVQXZPRF-CWKFCGSDSA-N	276.220	-2.323	0	40	CAAB	
OC[C@@H]1O[C@H](c2[nH]nc3c(S)ncnc23)[C@H](O)[C@@H]1O	4879866	LQKUBPCOEHEOEC-DGRLJHMASA-N	284.297	-1.204	0	40	CAAB	
OC[C@@H]1O[C@H](n2c(NO)nc3c(O)ncnc32)[C@@H](O)[C@@H]1O	17419762	YOYBCGAPWORLGO-HFXAWCPLSA-N	299.243	-2.056	0	40	CAAB	
O=C(O)CN1CCNCCN(CC(=O)O)CCNCC1	19367589	SPSJFVXUOKRIGT-UHFFFAOYSA-N	288.348	-2.048	0	40	CAAB	
Cc1nc2c(N)ncnc2n([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	44019169	MHIOPDSMXLCBHH-XLPZGREQSA-N	293.283	-1.282	0	40	CAAB	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F	66155300	ZGYYPTJWJBEXBC-XEVJOGTHSA-N	269.236	-1.003	0	40	CAAB	
CC[C@H](O)CN1CCN(C(=O)[C@H](C)NC(N)=O)CC1	71881153	FIBYTTAHEOWWNV-UWVGGRQHSA-N	272.349	-1.042	0	40	CAAB	
CNC(=O)[C@@H]1CN(C(=O)Cn2cccn2)CCN1	257225739	FHOJLDIDFHMNCJ-VIFPVBQESA-N	251.290	-1.571	0	40	CAAB	
NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1	1865839	FVRDYQYEVDDKCR-MVIOUDGNSA-N	260.271	-1.604	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc12	4990785	JUUDMKQEVVDVGD-XNDJQWLSSA-N	294.263	-1.699	0	40	CAAB	
O=c1ccc2n[nH]nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13410751	NEJMHPHGOOTALN-PJGXCUNHSA-N	268.229	-2.269	0	40	CAAB	in-vitro
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	22048035	ZDTFMPXQUSBYRL-GFRUICAKSA-N	282.260	-2.398	0	40	CAAB	biogenic,in-vitro
COC(=O)c1nnn2c1C(=O)N[C@@H](C(=O)OC)C2	91690496	NSAGZALIDQSCGR-SCSAIBSYSA-N	254.202	-1.650	0	40	CAAB	
CC(=O)N1C(=O)N(C(C)=O)[C@@H]2[C@H]1N=C(O)N2[N+](=O)[O-]	3204384	RUBJYANMTBMPQQ-WDSKDSINSA-N	271.189	-1.110	0	40	CAAB	
CC[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	4275831	OULDILXOVFVVGR-BZLVFPJFSA-N	277.317	-1.255	0	40	CAAB	
CCOC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4530889	DHPQQSJQCFYLFI-TXXZRHAASA-N	251.235	-2.468	0	40	CAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[nH]1	17175021	FLIVCEAGGFBUGB-DIXYWQQQSA-N	289.313	-1.657	0	40	CAAB	
Cn1ncc2c(=O)n(CC(=O)N3CCNC3=O)cnc21	17180446	MWPRBWRNSUXBTP-UHFFFAOYSA-N	276.256	-1.318	0	40	CAAB	
COc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1C	4958286	QQHJIFDQYYTTCF-WHQQTDPMSA-N	272.257	-1.828	0	40	CAAB	
NC(=O)C1=NO[C@@H](C(N)=O)[C@H]1[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	5495942	FNKVTBLSYXYAJX-WUCYLHORSA-N	289.244	-4.191	0	40	CAAB	
COCCNC(=O)C(=O)NC[C@](C)(O)CSC	75157320	DUMQVYWUZOOWGS-JTQLQIEISA-N	264.347	-1.021	0	40	CAAB	
CS(=O)(=O)N[C@H]1CN(C(N)=O)[C@@H]2CCCO[C@H]12	96186861	OARJNTABSQWCSZ-XLPZGREQSA-N	263.319	-1.154	0	40	CAAB	
CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1=O	256030667	RDAFFGGILMWUCR-RKDXNWHRSA-N	290.341	-1.775	0	40	CAAB	
CNCC(=O)N1CC[C@H](O)[C@@H](n2ccc(O)nc2=O)CC1	257220744	DLYUUVMBTTVVHR-UWVGGRQHSA-N	296.327	-1.307	0	40	CAAB	
Cn1c(=O)c2c(nc(NN)n2C[C@@H](O)CO)n(C)c1=O	1252080	ZPNRZPBLEXPCIL-RXMQYKEDSA-N	284.276	-2.928	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nccnc12	1642232	UEXJVZRHJPPDOU-UHTZMRCNSA-N	296.239	-2.909	0	40	CAAB	biogenic,in-vitro
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	3869969	NYHBQMYGNKIUIF-HFXAWCPLSA-N	283.244	-2.687	0	40	CAAB	
O=C1NC(=O)[C@H]2NC(=O)N(C(=O)c3cccnc3)[C@@H]2N1	6829167	KWEKYZOVFUJCGQ-BQBZGAKWSA-N	275.224	-1.219	0	40	CAAB	
C[C@@]1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	22062804	PPUDLEUZKVJXSZ-AMCGLFBUSA-N	257.246	-2.173	0	40	CAAB	in-vitro
CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O	248172865	TWDKEWYUAIMHMA-RNQIMNENSA-N	260.286	-1.700	0	40	CAAB	biogenic,in-vitro
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O	1532218	FKSWBCPVKXRWMC-FXQIFTODSA-N	287.316	-1.307	0	40	CAAB	in-vitro
Nc1ncnc2c1nc1n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O1	4338329	MQMVTEZRMYGLFD-FTWQFJAYSA-N	265.229	-1.580	0	40	CAAB	
COc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1F	4962588	QCWNERCOUADAAT-YYWONIAYSA-N	276.220	-1.998	0	40	CAAB	
CN(CC(N)=O)C(=O)Cn1nc2ccccn2c1=O	46979275	UJAIAXKNHKPYSL-UHFFFAOYSA-N	263.257	-1.560	0	40	CAAB	
O=[N+]([O-])N1[C@H]2OC3O[C@@H]2N([N+](=O)[O-])[C@@H]2OC3O[C@H]21	100672245	XXEQEMFCUFXLME-FYRFQUNGSA-N	262.134	-1.949	0	40	CAAB	
CN(C)[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1O	205682526	NHSLQPSQKKSIPN-RKDXNWHRSA-N	260.319	-1.295	0	40	CAAB	
CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	408723538	YRMGTOSCGKTILH-VWDOSNQTSA-N	251.308	-2.634	0	40	CAAB	
C[C@@H](N)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	5439366	HKCPYXFUQPLJOF-DUTNRDNDSA-N	250.251	-3.750	0	40	CAAB	
O=c1[nH]cc(S(=O)(=O)N2CCC[C@H](CO)C2)c(=O)[nH]1	36203608	YXBXNSSXQXORCL-ZETCQYMHSA-N	289.313	-1.544	0	40	CAAB	
CN(CC(=O)N1CCC[C@H](C(N)=O)C1)S(C)(=O)=O	46041482	VGVUYXQUULERMP-QMMMGPOBSA-N	277.346	-1.398	0	40	CAAB	
CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	139014816	GLDKHCZSFYJVMF-VVULQXIFSA-N	265.331	-1.317	0	40	CAAB	
O=c1cc2n(c(=O)[nH]1)[C@@H]1O[C@@H]([C@@H](O)[C@@H]1O)[C@@H]2CCO	5721694	PWMCYEQTMFUEHJ-GSSDFFMRSA-N	270.241	-2.365	0	40	CAAB	
CCOC(=O)CN1C[C@@H](O)[C@H](C(=O)OCC)C1=O	26893912	YHVCMAOCJVOQEI-APPZFPTMSA-N	259.258	-1.068	0	40	CAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=S)[nH]1	82058668	GJTBSTBJLVYKAU-JPCMASIJSA-N	260.271	-1.483	0	40	CAAB	
CN(C)S(=O)(=O)N1CC[C@H]2C(=O)NCCO[C@H]2C1	96206835	JBMVAFKNJRUXCD-BDAKNGLRSA-N	277.346	-1.370	0	40	CAAB	
COCCC(=O)N1CCN(C(C)=O)C[C@H]1C(N)=O	257333765	YCYGALDWVMVVCU-VIFPVBQESA-N	257.290	-1.433	0	40	CAAB	
C[C@]1(O)[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	2583374	PASOFFRBGIVJET-HLHCMLLWSA-N	281.272	-1.590	0	40	CAAB	
Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(N)nc(=O)c21	14591886	OGHAROSJZRTIOK-UHTZMRCNSA-O	298.279	-3.257	0	40	CAAB	
COCC(=O)N[C@@H]1CN(C2CCN(C(C)=O)CC2)C[C@H]1O	2037846388	OZIHVOOQNCJOEZ-CHWSQXEVSA-N	299.371	-1.195	0	40	CAAB	
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S	1887418	IBVJFULICYLKCE-BDVNFPICSA-N	271.360	-2.431	0	40	CAAB	in-vitro
OC[C@@H]1O[C@@H](n2cnc3c(NO)ncnc32)[C@@H](O)[C@@H]1O	4104779	QROZCFCNYCVEDO-PERBPWGJSA-N	283.244	-1.761	0	40	CAAB	
CNc1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	4963024	PKHOOEXUYPKBDG-TXRROPDSSA-N	281.272	-1.521	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=S)[nH]1	12360717	OTDJAMXESTUWLO-BZKDHIKHSA-N	299.312	-1.317	0	40	CAAB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)O)CC(=O)N2	19702666	UIOIPHFQPYILSZ-YFKPBYRVSA-N	283.240	-1.307	0	40	CAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1	34187836	FIRDBEQIJQERSE-UBKIQSJTSA-N	264.184	-1.578	0	40	CAAB	
O=S(=O)(O)[C@H]1CCN(N2CCN(CCO)CC2)C1	71404932	CLEGMJPMKOGVGS-JTQLQIEISA-N	279.362	-1.527	0	40	CAAB	
O=C(CN1CCCS1(=O)=O)N1CCN(CCO)CC1	78517843	ZYRGRDRIOORJAW-UHFFFAOYSA-N	291.373	-1.842	0	40	CAAB	
CNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	5461118	LZCNWAXLJWBRJE-VHKYIWFCSA-N	257.246	-2.104	0	40	CAAB	
CN(C)S(=O)(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257253570	JZKJXVJMKNTMFH-RNFRBKRXSA-N	287.363	-2.613	0	40	CAAB	
COCC(=O)N[C@@H]1CN(Cc2cncn2C)C[C@H]1O	1190588518	YYFVISFGKBQVNJ-GHMZBOCLSA-N	268.317	-1.272	0	40	CAAB	
NC(=O)CC[C@H](NC(=O)c1cnccn1)C(=O)O	19388664	NUDZXDWSUROAAB-LURJTMIESA-N	252.230	-1.075	0	40	CAAB	
CN(C(=O)c1ncn[nH]1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	248055390	OGNNRVOFOWNKFX-DJBGLHMESA-N	288.260	-3.323	0	40	CAAB	
Cc1ccn(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)n1	585285056	LRJIKRYCBJTUJX-FOGDFJRCSA-N	269.301	-1.182	0	40	CAAB	
Nc1ncnc2[nH]c(S[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	4830969	FYZLVKSABGZYQZ-FULWYAMNSA-N	299.312	-1.534	0	40	CAAB	
O=c1nc(N2CCCC2)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	105410716	ZFIUCFWZYKWSQR-NUGNTBJXSA-N	297.311	-1.545	0	40	CAAB	
CC(=O)NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O	77263827	MRFZBXUOTHZQNR-MXWKQRLJSA-N	254.290	-1.236	0	40	CAAB	biogenic,in-vitro
Cc1cncc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)n1	585285412	BZJOLQQYXKMYKJ-MXWKQRLJSA-N	267.285	-1.022	0	40	CAAB	
Cn1cnc(C(=O)N[C@]23C[C@@H]2CN(S(C)(=O)=O)C3)n1	1565555660	MNCDBIZPFVLZCN-XCBNKYQSSA-N	285.329	-1.421	0	40	CAAB	
CCc1c(O)c(=O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3847032	TWPCYGOMAMBJOR-JTLRNRKASA-N	271.269	-1.272	0	40	CAAB	
Nc1ncnc2[nH]c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	5011817	DUOYPXBTHOYYFD-HJEFZAFNSA-N	267.245	-1.911	0	40	CAAB	
Nc1nc2c(=O)[nH]c(=O)[nH]c2n1[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	5015036	SLRMTDKYCNGPIF-REZRJACNSA-N	299.243	-3.393	0	40	CAAB	
O=C(CN1CCCC1=O)OCC(=O)N1CCNC1=O	25069799	XGLRCCQUQDBPFP-UHFFFAOYSA-N	269.257	-1.296	0	40	CAAB	
CCN1CCN([C@@H](C)CNC(=O)Cn2cnnn2)CC1	44941497	IAQFLODILMRJBH-NSHDSACASA-N	281.364	-1.185	0	40	CAAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H](O)[C@H]1O	222034121	SSKIKIHFNHSINB-DOACCVQLSA-N	286.244	-2.441	0	40	CAAB	
OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	3869520	BJRNKVDFDLYUGJ-VSSNEEPJSA-N	272.253	-1.429	0	40	CAAB	biogenic,in-man
O=C(Nc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4530283	UKVPDYNUTQILLT-CHWFTXMASA-N	271.269	-1.939	0	40	CAAB	
CS(=O)(=O)c1cnc(N2CCNCC2)nc1O	96516164	YVRTWUPFQSORMY-UHFFFAOYSA-N	258.303	-1.005	0	40	CAAB	
CS(=O)(=O)N1CCC(N2C(=O)CNC2=O)CC1	253471866	GGQYQQKHPRJACC-UHFFFAOYSA-N	261.303	-1.038	0	40	CAAB	
Cc1cn([C@H]2CNC[C@H](O)C[C@]2(C)O)c(O)nc1=O	257255100	KGCPXJCZRBJPOY-PTRXPTGYSA-N	269.301	-1.096	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1OC[C@@H](N)[C@H]1CO	1569989264	LWJNHKRHRBZWPZ-DGAHNEANSA-N	250.262	-1.127	0	40	CAAB	
C[C@H](O)C(=O)OCCOCCOC(=O)[C@H](C)O	1673351	SEUHMNHICRNNQS-YUMQZZPRSA-N	250.247	-1.149	0	40	CAAB	
CNC(=O)N[C@H]1[C@H](NC(=O)NC)N(C)C(=O)N1C	4186712	HLKYJMOSTKRMEO-PHDIDXHHSA-N	258.282	-1.506	0	40	CAAB	
C[C@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccccn1	29732466	TVJUZFFSUSFWSJ-LURJTMIESA-N	265.273	-1.219	0	40	CAAB	
CC(=O)N1CCN(c2c(NC[C@@H](C)O)c(=O)c2=O)CC1	101442314	BBFWZLXYUZGUQY-MRVPVSSYSA-N	281.312	-1.256	0	40	CAAB	
COCC(=O)N[C@@H]1CN(Cc2ccnn2C)C[C@H]1O	257300276	RTSBHZWLVSDOPR-GHMZBOCLSA-N	268.317	-1.272	0	40	CAAB	
Cc1cn([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4804745	VVJYUAYZJAKGRQ-XAVMHZPKSA-N	272.257	-2.153	0	40	CAAB	
C[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@@H](O)[C@H]1O	5390010	HXTSROMHHXTVDO-NDAFATAYSA-N	293.283	-1.249	0	40	CAAB	
O=C1C=C[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O1	5566504	TYWXNGXVSZRXNA-QAKXXWBTSA-N	276.241	-2.716	0	40	CAAB	
CC(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34522850	PPOCTRFLRHRTTR-KAMPLNKDSA-N	250.291	-1.151	0	40	CAAB	biogenic,in-vitro
CCCOC(=S)N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	227028204	NMCPBQUOPSPCMI-RULNZFCNSA-N	251.304	-1.274	0	40	CAAB	
O=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	247871887	REAFDQSBEQBZSJ-VGNVYZASSA-N	270.245	-3.378	0	40	CAAB	
COC(=O)c1cc(=O)nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O2	134103	GHWRPIWERNQUAK-KDBVAPGDSA-N	284.224	-1.959	0	40	CAAB	
O=C1C[C@@H](N2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)C(=O)N1	1763886	QVKZOVRBGVUMJV-ITALHOGKSA-N	264.237	-1.436	0	40	CAAB	
O=C(O)[C@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)N1	4530263	AGZXTDUDXXPCMJ-NYMZXIIRSA-N	253.276	-2.823	0	40	CAAB	
O=C(Nc1ccccc1O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411510	ZQFWGRQXHGOOEF-DBIOUOCHSA-N	287.268	-2.233	0	40	CAAB	
Nc1ccn([C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1	5811561	FRPKULGZVITZAI-WTZHZCGUSA-N	273.245	-3.202	0	40	CAAB	
Cn1c(CN2CCC(C(N)=O)CC2)cc(=O)n(C)c1=O	12818911	LLCZTPCDYNYVRC-UHFFFAOYSA-N	280.328	-1.219	0	40	CAAB	
O=C1NC(=O)C2=Nn3c(nc4ccccc4c3=O)C[C@@]2(O)N1	13633805	PBIODQPTSSMAJW-ZDUSSCGKSA-N	299.246	-1.315	0	40	CAAB	
O=[N+]([O-])N1[C@H]2OC3O[C@@H]2N([N+](=O)[O-])[C@@H]2OC3O[C@@H]21	100672243	XXEQEMFCUFXLME-OHMVJDTGSA-N	262.134	-1.949	0	40	CAAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1CCS(=O)(=O)C1	216181948	PKXUMEXGVIJIJG-BWZBUEFSSA-N	294.354	-1.636	0	40	CAAB	
CCOC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	222353144	MSTPJGNXIVKVPO-IMFYSGRJSA-N	251.235	-2.468	0	40	CAAB	
N[C@H](CO)C(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2060993432	PLMHVPVZNKSRPP-OWTNSLFHSA-N	266.250	-4.778	0	40	CAAB	
O=c1nc(N2CCCC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5496463	ZFIUCFWZYKWSQR-IELRGYKMSA-N	297.311	-1.545	0	40	CAAB	
CNC(=O)CS(=O)(=O)Cc1cc(=O)n(C)c(=O)n1C	40498833	UTQDVPHWJSCDQX-UHFFFAOYSA-N	289.313	-2.255	0	40	CAAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCn1cccn1	47663675	SLCRXDONYKYUTN-UHFFFAOYSA-N	277.284	-1.060	0	40	CAAB	
COC(=O)c1nnn(-c2nonc2N)c1C(=O)OC	972752	OVXOWBAOTKXWFX-UHFFFAOYSA-N	268.189	-1.194	0	40	CAAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NCC(=O)O	4361922	CYEHGPOFDLEWQG-RNFRBKRXSA-N	280.302	-1.428	0	40	CAAB	
NS(=O)(=O)NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O	104850987	QHZQZBUFBRMQIN-GBNDHIKLSA-N	260.271	-1.171	0	40	CAAB	
CN1CCN(S(=O)(=O)N(C)C)C[C@H](C(N)=O)C1	205694343	PWEAZQGOPYTJEQ-MRVPVSSYSA-N	264.351	-1.858	0	40	CAAB	
CNc1ncnc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	4963025	PKHOOEXUYPKBDG-YRCUVVFSSA-N	281.272	-1.521	0	40	CAAB	
CNC(=S)N(C)N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	5914086	VQNZIAROMKEJLZ-GBNDHIKLSA-N	251.308	-2.634	0	40	CAAB	
CN(CC(=O)O)C(=O)[C@@H]1CCCN1S(C)(=O)=O	36975181	ZJIGMXNHQLMTMH-ZETCQYMHSA-N	264.303	-1.047	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4188096	PAECLWKKOWTEJJ-DCPHZCSOSA-N	297.271	-2.619	0	40	CAAB	
CO[C@@]1(C)CC[C@]2(O)C(=O)O[C@H]3[C@@H](O)CO[C@]32O1	5664142	DTVTXEVTKOUGQT-NLGAJARLSA-N	260.242	-1.097	0	40	CAAB	
O=C(N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(F)(F)F	10128345	ZXNYUXIMAXVSFN-FDROIEKHSA-N	275.179	-2.535	0	40	CAAB	in-vitro
CC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O	3838746	MYJBZOJCPZWMNN-NQMVMOMDSA-N	271.273	-2.856	0	40	CAAB	biogenic,in-vitro
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]1O	4530894	VWNKBCLRMDAUFW-KSFQGOMNSA-N	297.307	-1.130	0	40	CAAB	
O=S1(=O)CC[C@@H](NC(=S)N(CCO)CCO)C1	5612912	AHZZGCOWDRPINU-MRVPVSSYSA-N	282.387	-1.665	0	40	CAAB	
O=C(NC[C@@]1(O)CNCCOC1)c1cnccn1	257221983	DRJXMVMCGICJDE-NSHDSACASA-N	252.274	-1.443	0	40	CAAB	
O=C1CO[C@H]2CCN(CC(=O)N3CCOCC3)C[C@@H]2N1	257225251	FFLIPEVONBJKGE-QWRGUYRKSA-N	283.328	-1.566	0	40	CAAB	
O=C1C=C[C@@H]2NN=N[C@H]2N1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3852506	YZGLTMFCRMXBAC-AUUOOGDGSA-N	270.245	-2.511	0	40	CAAB	
COC(=O)[C@H]1CN(C(C)=O)CCN1S(C)(=O)=O	4270817	WFYLYZAGDZRRLY-MRVPVSSYSA-N	264.303	-1.348	0	40	CAAB	biogenic,in-vitro
O=C(CO)NCCCC[C@H](NC(=O)CO)C(=O)O	247391867	LJYZYSYXZUDTMF-ZETCQYMHSA-N	262.262	-2.173	0	40	CAAB	
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CN1CCN(c2c(NCCCO)c(=O)c2=O)CC1	101686190	BHGAJLNOKNWFME-UHFFFAOYSA-N	253.302	-1.171	0	40	CAAB	
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C[C@H](O)CN(CCO)CCN(C[C@@H](C)O)C[C@@H](C)O	19365150	VUTCGUXQNADIRX-YNEHKIRRSA-N	278.393	-1.275	0	40	CAAB	
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O=C(CO/N=c1/ncnc2[nH]onc1-2)N1CCOCC1	36808	SKZHWXXJMHKOGN-UHFFFAOYSA-N	280.244	-1.411	0	40	CAAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N(CCO)CCO	5612902	OTWOJXMNKJNFJH-MRVPVSSYSA-N	266.319	-1.830	0	40	CAAB	
CNc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[nH]nc12	12501542	JRRNRCMIBCSOIH-PIBYNTJDSA-N	281.272	-1.451	0	40	CAAB	
C[C@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@@H]1N(C)C	78895836	SLKUSZQKGGGMFM-IUCAKERBSA-N	268.317	-1.053	0	40	CAAB	
CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)C(=O)C1	217347834	SKEYKAXNIDURAK-DTWKUNHWSA-N	290.341	-1.775	0	40	CAAB	
C[C@H](O)C(=O)NCCC[C@@H](NC(=O)[C@H](C)O)C(=O)O	247903466	BNYPLFCTHFPFQZ-BIIVOSGPSA-N	276.289	-1.786	0	40	CAAB	
NCc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	5010881	AFMKIRMZLLCSAV-YWZCALJYSA-N	295.299	-1.916	0	40	CAAB	
OC[C@@H]1O[C@@H](c2n[nH]c3c(NO)ncnc23)[C@@H](O)[C@@H]1O	8638195	CPDRHPJWFLNFOO-ZQLUKILPSA-N	283.244	-1.692	0	40	CAAB	
CS(=O)(=O)N1CCC[C@H](C(=O)N2CCNC(=O)C2)C1	42379094	AMAANSCEFXAWNB-VIFPVBQESA-N	289.357	-1.384	0	40	CAAB	
O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	17046062	VSGKVJPCJOJUBP-TUTUZKQUSA-N	283.280	-1.784	0	40	CAAB	
Cc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	253480774	YTXIGTCAQNODGD-RXGFPQBGSA-N	286.280	-1.121	0	40	CAAB	biogenic
CS(=O)(=O)N1C[C@@H]2COCCN2C2(CNC2)C1	1534640229	WQMQYQLOBIMULY-SECBINFHSA-N	261.347	-1.696	0	40	CAAB	
C[n+]1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2nc(N)nc(O)c21	12371991	OGHAROSJZRTIOK-SXVXDFOESA-O	298.279	-2.845	0	40	CAAB	
CS(=O)(=O)N1CCN(C[C@@H](O)Cn2cccn2)CC1	44974278	YHRMKVOKZOVRAA-LLVKDONJSA-N	288.373	-1.179	0	40	CAAB	
O=C1CN(CC(=O)N[C@@H]2CCc3nccn3C2)C(=O)N1	75610482	GKGJQKWUCPDNHB-MRVPVSSYSA-N	277.284	-1.134	0	40	CAAB	
Nc1nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncccc12	245240067	OANMEFBTIUXIMC-OFHVYEONSA-N	266.257	-1.375	0	40	CAAB	
CS(=O)(=O)NC[C@@]1(O)CCN(c2cnccn2)C1	257252262	JUDXMJDPYXOAFT-JTQLQIEISA-N	272.330	-1.033	0	40	CAAB	
NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1	19798198	KCKGUFIDGVVLOO-UHFFFAOYSA-N	294.275	-1.836	0	40	CAAB	
O=c1[nH]cc(S(=O)(=O)N2CCC[C@@H](CO)C2)c(=O)[nH]1	36203612	YXBXNSSXQXORCL-SSDOTTSWSA-N	289.313	-1.544	0	40	CAAB	
CS(=O)(=O)NCC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1	257255443	KHMGUWCQMDJHLD-ONGXEEELSA-N	292.357	-1.322	0	40	CAAB	
Nc1nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncccc12	3852652	OANMEFBTIUXIMC-MCHASIABSA-N	266.257	-1.375	0	40	CAAB	
Cc1ccc(NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1	4530289	SUNPDEWXCKTZMA-WYUUTHIRSA-N	285.296	-1.631	0	40	CAAB	
CC[C@H](CO)NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411568	YLRDNGARHNZZAQ-OKNNCHMLSA-N	267.278	-3.691	0	40	CAAB	
C[C@@H](O)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	5460753	QOKFNRGURIGRDL-DVVUODLYSA-N	265.313	-1.093	0	40	CAAB	
O=C(O)[C@H]1CS[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)N1	4530261	AGZXTDUDXXPCMJ-GKHCUFPYSA-N	253.276	-2.823	0	40	CAAB	
O=S1(=O)CC[C@H](NC(=S)N(CCO)CCO)C1	5612958	AHZZGCOWDRPINU-QMMMGPOBSA-N	282.387	-1.665	0	40	CAAB	
COCCNC(=O)[C@@]1(C)CN(S(C)(=O)=O)CCO1	205686580	RKZXPJSZKIFRFX-SNVBAGLBSA-N	280.346	-1.201	0	40	CAAB	
O=S(=O)(O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	221554217	PRDZVHCOEWJPOB-FDROIEKHSA-N	259.236	-3.821	0	40	CAAB	
CCOC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	5385638	CIOFMTDTBDVWFN-LJHRJBCISA-N	287.272	-1.747	0	40	CAAB	
NC(=O)c1nc([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cs1	5521338	OUMYBZQESQTRHV-BDVNFPICSA-N	260.271	-1.604	0	40	CAAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(CC(=O)NC2CC2)CC1	25318690	OPRCXWVAUVYXST-VIFPVBQESA-N	297.359	-1.534	0	40	CAAB	
Cc1ccc(C(=O)NCCS(N)(=O)=O)c(=O)[nH]1	75121112	XCXJMUMTNXLJPK-UHFFFAOYSA-N	259.287	-1.298	0	40	CAAB	
CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	95845606	JTXFQQIBBJJRJG-PEBGCTIMSA-N	271.273	-1.519	0	40	CAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	2047359	BIRSGZKFKXLSJQ-QTBDOELSSA-N	276.134	-3.376	0	40	CAAB	endogenous,in-vivo
NNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4159265	DGKZTAGCCXJUAT-HGOUYRHRSA-N	282.260	-2.277	0	40	CAAB	
O=C(C[C@@H]1O[C@H](CNC(=O)C2CC2)[C@@H](O)[C@H]1O)NC1CC1	12603906	TVQVNYNYAYAREZ-JULQROHOSA-N	298.339	-1.330	0	40	CAAB	biogenic,in-vitro
NC(=O)C1CCN(C(=O)CN2CCN(C=O)CC2)CC1	17008813	XSCYQAWBGFZOOA-UHFFFAOYSA-N	282.344	-1.516	0	40	CAAB	
CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	19912238	RESRFQPNDIJCGH-VIFPVBQESA-N	282.387	-1.249	0	40	CAAB	
CN(C)C1=c2c(=O)n(C)c(=O)n(C)c2=N[C@@H]2C=CC=CN12	31771773	WNTMIDUCIYOJNT-VIFPVBQESA-N	287.323	-1.944	0	40	CAAB	
O=C(NC[C@]1(O)CCNC[C@H]1O)c1ccccn1	257343717	ZUDCFNWAVFARAV-ZYHUDNBSSA-N	251.286	-1.103	0	40	CAAB	
CNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)N1CCOCC1	69417348	JGAVTEJGJUGYSP-SNVBAGLBSA-N	298.343	-1.235	0	40	CAAB	
O[C@H]1CO[C@@H](N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	248012298	WDQLRJPDYLYTMJ-PDWACOAVSA-N	281.261	-4.546	0	40	CAAB	
O=S1(=O)C[C@H]2C[C@H]1CN2S(=O)(=O)N1CCOCC1	575616003	LKUDXURLQPKFSC-BDAKNGLRSA-N	296.370	-1.565	0	40	CAAB	
CC(=O)Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	1042107	NIDVTARKFBZMOT-LKEDHPFLSA-N	285.256	-2.187	0	40	CAAB	
CO[C@@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H]1O	4403150	BUWQUXASEJQVDH-IXXOIRPISA-N	254.235	-3.846	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	4557135	DWRXFEITVBNRMK-SZACMFPPSA-N	258.230	-2.543	0	40	CAAB	
COCCNC(=O)C(=O)NCCN1CCOCC1	19831284	AUEAEBBEMJMIPE-UHFFFAOYSA-N	259.306	-1.803	0	40	CAAB	
NC(=O)[C@@H]1COCCN1C(=O)CCn1cncn1	91783366	NPIGPWDHOKXALF-QMMMGPOBSA-N	253.262	-1.619	0	40	CAAB	
NNc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	17424648	AURFZFSFOHBPNJ-PJFCORBGSA-N	281.272	-1.672	0	40	CAAB	
CNC(=O)[C@H]1CN(CCO)CCN(S(C)(=O)=O)C1	205680305	WVEUEVLNSXYEAK-VIFPVBQESA-N	279.362	-2.082	0	40	CAAB	
COCCN1C[C@@H](O)[C@H](NC(=O)c2c[nH]cn2)C1	257277361	NXRQHWQGGSDSFB-NXEZZACHSA-N	254.290	-1.169	0	40	CAAB	
OC[C@@H](O)[C@@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	4403681	UWYXADYVSWKWAX-BSKUUZOQSA-N	286.280	-1.774	0	40	CAAB	
N[C@@H](C1SCCS1)[C@H](O)[C@H](O)[C@H](O)CO	5086085	PCIPSJRQDOUXBN-GBNDHIKLSA-N	255.361	-1.805	0	40	CAAB	
C[C@@H](C(N)=O)N1CCN(S(=O)(=O)N2CCCC2)CC1	32777712	LUMNTBUBKBXOCB-JTQLQIEISA-N	290.389	-1.182	0	40	CAAB	
Nc1ncnc2c1nc1n2[C@@H]2O[C@H]([C@H]1O)[C@@H](O)[C@H]2O	43771693	OUMZRLANNPGSAF-LQAQWDQGSA-N	265.229	-1.925	0	40	CAAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CN2CCOCC2)C1	257323863	WMDPQIWMJVCINJ-LBPRGKRZSA-N	298.387	-1.545	0	40	CAAB	
O=C(O)/C=C/c1cn([C@@H]2OC[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O	4277217	OKZXFIFRXLDNKI-MOHPGWDDSA-N	298.251	-1.867	0	40	CAAB	
C[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	4317913	HVRPSSFFZQLMMV-ZCFIWIBFSA-N	283.288	-1.792	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O	4522544	JNSNEXAWGVQGPR-GKOHAKLSSA-N	297.271	-2.619	0	40	CAAB	
Cc1nc(N)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4824268	IQZWKGWOBPJWMX-IZCITBFLSA-N	281.272	-1.672	0	40	CAAB	
Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	29248716	OBCXRIVPFSZZSN-GFRUICAKSA-N	283.244	-2.687	0	40	CAAB	in-vitro
CNC(=O)CN1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1	257264534	LUWIJNYFKZESRA-RYUDHWBXSA-N	297.355	-1.177	0	40	CAAB	
COC(=O)/C=c1/sc2c(C(N)=O)ncn2c1=O	1415905	NXPWCZHAKCYNFH-DUXPYHPUSA-N	253.239	-1.473	0	40	CAAB	
Cc1c(O)c(=O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1582255	RYWYYPYGPHEYCG-AYHFEMFVSA-N	257.242	-1.526	0	40	CAAB	
CNC(=O)CNC(=O)Cc1ccc(S(N)(=O)=O)s1	42018018	CJZUGNKSSOAUQZ-UHFFFAOYSA-N	291.354	-1.200	0	40	CAAB	
COCCNC(=O)CN1CCC[C@@H](NS(C)(=O)=O)C1	65499072	CQVSZIIZQGOULH-SNVBAGLBSA-N	293.389	-1.237	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)[nH]c1=O	77286830	FKWSSJHRJXJIMZ-GKROBHDKSA-N	278.211	-1.269	0	40	CAAB	in-vitro
COCc1cn(C[C@H]2C[C@@H](NC(C)=O)[C@H](O)[C@@H]2O)nn1	225499123	BWOBGRRMMOHHAC-HKWIRBFKSA-N	284.316	-1.329	0	40	CAAB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	4880243	IVZZSSUMQQZPMW-KCDKBNATSA-N	275.217	-4.153	0	40	CAAB	
CNC(=S)NN[C@@]1(CO)O[C@@H](CO)[C@@H](O)[C@H]1O	5510501	LVXFASFUAPXXSA-FJDLHZNMSA-N	267.307	-3.614	0	40	CAAB	
C[C@@H](O[C@@H]1[C@H](N)[C@H](O)O[C@H](CO)[C@@H]1O)C(=O)O	5706549	MSFSPUZXLOGKHJ-CWMRZOBSSA-N	251.235	-2.758	0	40	CAAB	in-vitro
NNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	12405468	BAYFDGKAUSOEIS-UUOKFMHZSA-N	297.275	-2.694	0	40	CAAB	in-vitro
O=S1(=O)CC[C@H](NCCN[C@@H]2CCS(=O)(=O)C2)C1	40166226	AVSBXOFXTKSIOY-AOOOYVTPSA-N	296.414	-1.460	0	40	CAAB	
Nc1nc2c(ncn2[C@@H](CO)OC(CO)CO)c(=O)[nH]1	1607547	BTDVRVFEWWTQLU-ZCFIWIBFSA-N	285.260	-2.438	0	40	CAAB	in-vitro
O=C(Nc1cccc(O)c1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411519	AMELDRCRBINBCA-CHWFTXMASA-N	287.268	-2.233	0	40	CAAB	
C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	5957716	RBDJKEOQHJJERX-VGMNWLOBSA-N	296.327	-1.754	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c(O)nc(F)nc32)[C@H](O)[C@@H]1O	8653354	RHLSRGWIGPHHJW-PXMDKTAGSA-N	286.219	-1.718	0	40	CAAB	
COC[C@H](O)CN(C)S(=O)(=O)N(C)CCC(=O)OC	107502474	CTBCPADLYONRPN-SECBINFHSA-N	298.361	-1.335	0	40	CAAB	
COCCN1[C@@H]2CNC[C@@H]2OCCS1(=O)=O	1534645776	BXBJAYXNEQMDKD-BDAKNGLRSA-N	250.320	-1.365	0	40	CAAB	
COC1(CNC(=O)C(N)=O)CCN(S(C)(=O)=O)CC1	1889179531	JUCRYWGGXBYJDF-UHFFFAOYSA-N	293.345	-1.972	0	40	CAAB	
Cn1c(=O)c2c(ncn2CC(=O)NC2CC2)n(C)c1=O	412899	RQEXWYXCBFQCIT-UHFFFAOYSA-N	277.284	-1.288	0	40	CAAB	
CS(=O)(=O)C(=C1C(=O)NC(=O)NC1=O)S(C)(=O)=O	1582670	LAMZLYZKMSVNMF-UHFFFAOYSA-N	296.282	-2.347	0	40	CAAB	
O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1	4521966	TVCBDTCUOVDLNZ-UISOVIGQSA-N	261.259	-2.088	0	40	CAAB	
Nc1nc(N2CCN(c3n[nH]c(N)n3)CC2)n[nH]1	5624785	CWJVUOLZJYJHOV-UHFFFAOYSA-N	250.270	-1.586	0	40	CAAB	
O=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](O)[C@H](O)CO	38647789	RAEXDMCULJOFDK-YVECIDJPSA-N	270.281	-1.154	0	40	CAAB	
COC[C@@H](O)CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	72404663	UJOUPGJPXUCKJT-RYUDHWBXSA-N	292.401	-1.202	0	40	CAAB	
CN1C[C@@H](NC(=O)CSc2nnnn2C)CC1=O	75158358	RBEJLDQDKGAHJQ-LURJTMIESA-N	270.318	-1.351	0	40	CAAB	
CNC(=O)CN1CCN(C(=O)c2ccn(C)c(=O)c2)CC1	95948430	IYMHAHHJFYUNKB-UHFFFAOYSA-N	292.339	-1.111	0	40	CAAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)N(C)C)C1	205683041	YZFRYJVLLDOQGH-VIFPVBQESA-N	251.352	-1.209	0	40	CAAB	
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)NS	223048256	ZJPQOPAVOHFXIC-BDVNFPICSA-N	286.375	-2.927	0	40	CAAB	
CN1CC2(C1)CN(S(C)(=O)=O)C[C@@H]1COCCN12	604381177	DXLOXNAUQBOLQW-SNVBAGLBSA-N	275.374	-1.353	0	40	CAAB	biogenic,in-vitro
CO[C@H]1[C@H](CO)O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]1O	2522481	UYARPHAXAJAZLU-DEGSGYPDSA-N	297.271	-2.033	0	40	CAAB	
CC(=O)Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	4534020	NIDVTARKFBZMOT-NORCUCSASA-N	285.256	-2.187	0	40	CAAB	
COc1ncnc2c1cnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5411781	QZBKCOMGHOXFAF-RFOGZPIASA-N	282.256	-1.554	0	40	CAAB	
CSCC[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O	1576325	JMEWFDUAFKVAAT-NTSWFWBYSA-N	263.319	-1.488	0	40	CAAB	endogenous,in-man
NC(=O)C1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1	25706905	IHXITDDZCMBAFH-UHFFFAOYSA-N	280.284	-1.740	0	40	CAAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)C(=O)N1	100490456	HEGYGRPHQUGLAX-RXMKQEINSA-N	278.264	-1.046	0	40	CAAB	
CCN(CC)S(=O)(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257282195	OSUDORJCYBVLNT-SNVBAGLBSA-N	292.405	-1.078	0	40	CAAB	
O=C(C(=O)N1CCC[C@@H]1CO)N1CCC[C@H]1CO	13122905	ICDYKMVHQOLHGK-AOOOYVTPSA-N	256.302	-1.047	0	40	CAAB	
Nc1nccc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	22055430	DBZQFUNLCALWDY-HLFIEIIFSA-N	266.257	-1.375	0	40	CAAB	
CNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	5461116	LZCNWAXLJWBRJE-KDBVAPGDSA-N	257.246	-2.104	0	40	CAAB	
O=CN1CCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1	40166456	YYTPVRQRARKISD-JTQLQIEISA-N	289.357	-1.095	0	40	CAAB	
C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(N)=O	5957709	RBDJKEOQHJJERX-XHNCKOQMSA-N	296.327	-1.754	0	40	CAAB	
O=[N+]([O-])/N=c1\[nH]nc(CCc2n[nH]c(N[N+](=O)[O-])n2)[nH]1	16136366	SDKDMZIVZNSLSH-UHFFFAOYSA-N	284.196	-1.663	0	40	CAAB	
Nc1nc(=O)[nH]c2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	1531100	MIKUYHXYGGJMLM-GIMIYPNGSA-N	283.244	-2.687	0	40	CAAB	in-vivo
Cn1c(=O)c2[nH]c(NCCCO)nc2n(C)c1=O	3766878	YPZZGMLFFCKAMP-UHFFFAOYSA-N	253.262	-1.245	0	40	CAAB	
CCOC(=O)N[C@@H]1[C@@H](OC)O[C@@H](CO)[C@@H](O)[C@H]1O	4531018	CHTSPTDZDOVVKL-PQFOHKHZSA-N	265.262	-1.814	0	40	CAAB	
OC[C@H]1O[C@@H](Oc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	13514518	NMZWIAATAZXMRV-RMPHRYRLSA-N	272.253	-1.429	0	40	CAAB	biogenic,in-vitro
OC[C@@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	4304316	NEZJDVYDSZTRFS-VSSNEEPJSA-N	256.254	-1.135	0	40	CAAB	
CCOC(=O)/C(=C/[C@@H](C(N)=O)C(=O)OCC)C(N)=O	35395044	QQVWAYLCTFXHDG-YXXZKMSWSA-N	272.257	-1.374	0	40	CAAB	
O=P(O)(O)OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	95864639	NEOSARGPNYBRLE-DVKNGEFBSA-N	276.203	-2.388	0	40	CAAB	
OCCNc1nc(NCCO)nc(NCCO)n1	1688113	MNGSQDSFUODZAR-UHFFFAOYSA-N	258.282	-1.916	0	40	CAAB	
OC[C@@H]1O[C@H](Nc2ccccc2O)[C@@H](O)[C@H](O)[C@@H]1O	1715373	JPEVWBDWHQCJOR-KNZXXDILSA-N	271.269	-1.396	0	40	CAAB	
CC(C)[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	3156382	IBIDRSSEHFLGSD-JGVFFNPUSA-N	273.337	-1.198	0	40	CAAB	endogenous,in-man
Nc1ncnc2[nH]c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	5011819	DUOYPXBTHOYYFD-CDGOZMSNSA-N	267.245	-1.911	0	40	CAAB	
COC(=O)COC(=O)COCC(=O)OCC(=O)OC	61417390	ILDVKKPEUPLYPN-UHFFFAOYSA-N	278.213	-1.565	0	40	CAAB	
COCC(=O)NC[C@H]1OC[C@@H](NC2COC2)[C@@H]1O	77265357	ACHSYKDSJAVXOA-KKZNHRDASA-N	260.290	-2.134	0	40	CAAB	biogenic,in-vitro
CCOC(=O)N(C[C@H](O)CO)[C@@H]1CCS(=O)(=O)C1	217363026	LFJVZMLLSSVDLH-BDAKNGLRSA-N	281.330	-1.015	0	40	CAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@@H](O)CO)C2	19322388	YHVMNTQNLJRCTI-ZFDNOTPNSA-N	286.372	-1.565	0	40	CAAB	biogenic
O=C(Cc1ccncc1)N[C@@H]1COC[C@@H](O)[C@H]1O	585284463	ISRZMEUMNVAERD-FOGDFJRCSA-N	252.270	-1.139	0	40	CAAB	
CCO[C@H](SCC)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4692596	UQLBXEWMASGGTD-VVULQXIFSA-N	270.347	-1.462	0	40	CAAB	
NC(=O)c1nc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cs1	5521343	OUMYBZQESQTRHV-BNHYGAARSA-N	260.271	-1.604	0	40	CAAB	
CC(C)N(CC(=O)O)C(=O)CN1C(=O)CNC1=O	37994145	AVPLUYSWPDAXGU-UHFFFAOYSA-N	257.246	-1.140	0	40	CAAB	
CC(=O)NCCNC(=O)C(=O)NCCNC(C)=O	81217814	PLZASHRTTZGJDT-UHFFFAOYSA-N	258.278	-2.509	0	40	CAAB	
Cn1c(=O)c2c(ncn2CC2NCCN2)n(C)c1=O	19324464	VVLNHDZAYKAHNE-UHFFFAOYSA-N	264.289	-2.047	0	40	CAAB	
C[C@@H](OCC(N)(CO)CO)[C@H](O)P(=O)(O)O	96031227	OVHNAWFQRHDAMS-PHDIDXHHSA-N	259.195	-2.430	0	40	CAAB	in-vitro
CCc1c(O)c(=O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	245240810	TWPCYGOMAMBJOR-SASUGWTJSA-N	271.269	-1.272	0	40	CAAB	
O=C(Cn1cc(Cl)cn1)N[C@@H]1COC[C@@H](O)[C@H]1O	643585182	QLDPFINRWKBANX-MRTMQBJTSA-N	275.692	-1.227	0	40	CAAB	
O=C(NC1CC1)[C@@H]1CN(CC(=O)N2CCOCC2)CCO1	2298051647	WEZBMZXRUOJFPC-LBPRGKRZSA-N	297.355	-1.175	0	40	CAAB	
CSCC[C@H](N)C(=O)NCC(=O)NCC(=O)O	2556627	UZWMJZSOXGOVIN-LURJTMIESA-N	263.319	-1.616	0	40	CAAB	in-vitro
NC(=O)c1csc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	5430822	FVRDYQYEVDDKCR-VZFHVOOUSA-N	260.271	-1.604	0	40	CAAB	
N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O	5736915	ZLTAXQWRKKWROR-KIJLLGNVSA-N	269.297	-1.031	0	40	CAAB	
NC(=O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1	8637307	MPZUMLYBLRYIDQ-JTQLQIEISA-N	295.295	-1.125	0	40	CAAB	
CNC(=O)CN1CCO[C@H]2CN(C(=O)COC)C[C@H]21	96054338	LKJCDBDPEMPUGE-ZJUUUORDSA-N	271.317	-1.710	0	40	CAAB	
CCNC(=O)NC(=O)COC(=O)CN1CSCC1=O	12795724	QWMUWEVGEMAXGX-UHFFFAOYSA-N	289.313	-1.092	0	40	CAAB	
O=P(O)(O)OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O	1530084	HXRNACQBNUPKDX-AZGQCCRYSA-N	260.135	-3.103	0	40	CAAB	
Nc1c(-c2ncc[nH]2)ncn1C[C@@H](O)[C@H](O)[C@H](O)CO	5386857	QEGRXSPYEWROGL-BHNWBGBOSA-N	283.288	-2.070	0	40	CAAB	
C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	5460748	QOKFNRGURIGRDL-MIMYLULJSA-N	265.313	-1.093	0	40	CAAB	
CCOC(=O)C1=NN=C(S(=O)(=O)N2CCNCC2)C1	1775968145	KJNCELBFDGQKOO-UHFFFAOYSA-N	288.329	-1.057	0	40	CAAB	
CN(CCCNC(=O)C1=NNC(=O)CC1)S(C)(=O)=O	65554462	QBDPZXABFZJYFU-UHFFFAOYSA-N	290.345	-1.350	0	40	CAAB	
CC(C)[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O	1579825	DAQIJMOLTMGJLO-SFYZADRCSA-N	273.337	-1.198	0	40	CAAB	endogenous,in-man
Cn1c(=O)c2c(nc(CCC(N)=O)n2C)n(C)c1=O	1652965	STMPPRPZVXGOGR-UHFFFAOYSA-N	265.273	-1.611	0	40	CAAB	
COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)n1C	5759783	RGWIFRMOUNPLHO-KBHCAIDQSA-N	287.272	-2.360	0	40	CAAB	
O=C(O)[C@H]1COCCN1C(=O)CCn1ccnn1	88373485	RSSYAFJVIQNDML-MRVPVSSYSA-N	254.246	-1.020	0	40	CAAB	
CCN1CCOC[C@@H]1C(=O)O[C@@H](C)C(=O)NC(N)=O	95454595	XJIFLYYFYRCEQH-JGVFFNPUSA-N	273.289	-1.166	0	40	CAAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CCN)C1	257338345	YWYXFRJBENEGHW-JTQLQIEISA-N	270.333	-1.612	0	40	CAAB	
N[C@@H](CO)C(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	263584304	PLMHVPVZNKSRPP-MRXKBSKTSA-N	266.250	-4.778	0	40	CAAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21	1565549535	ZCJJIBJQWCFXDC-RKDXNWHRSA-N	279.300	-1.113	0	40	CAAB	
O=c1ccc2n[nH]nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3852532	NEJMHPHGOOTALN-LJHRJBCISA-N	268.229	-2.269	0	40	CAAB	
CO[C@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O	4403151	BUWQUXASEJQVDH-IWUQAPCXSA-N	254.235	-3.846	0	40	CAAB	
Cn1c(=O)c2c(ncn2[C@@H]2C=C[C@@H](O)CO2)n(C)c1=O	4878287	VQKBHWNGQDRLQQ-SFYZADRCSA-N	278.268	-1.120	0	40	CAAB	
NC(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1	170314590	NBTIUBIDPXGAGZ-UHFFFAOYSA-N	257.271	-1.565	0	40	CAAB	
O=[N+]([O-])N1[C@H]2OC3O[C@H]2N([N+](=O)[O-])[C@H]2OC3O[C@H]21	1628987	XXEQEMFCUFXLME-WOCYNCLHSA-N	262.134	-1.949	0	40	CAAB	
C[C@H](O)[C@H](NC(=O)c1c[nH]c(=O)nc1N)C(=O)O	1727445	AMGXTZHMKHVLFM-UCORVYFPSA-N	256.218	-2.084	0	40	CAAB	
CSCC[C@@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	4772826	RVYROZPGBCVYJK-CSMHCCOUSA-N	283.371	-1.060	0	40	CAAB	
O=C(O)/C=C/C(=O)NCCCNC(=O)/C=C/C(=O)O	1679058	RCDMHMKCOQUIFA-ZUVMSYQZSA-N	270.241	-1.110	0	40	CAAB	
O=S1(=O)C[C@@H](S(=O)(=O)O)[C@H](S(=O)(=O)O)C1	3865744	FKDJVHXYZFONOC-QWWZWVQMSA-N	280.301	-2.072	0	40	CAAB	
O=c1[nH]cc(F)c(=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5012328	CFYQMKPQRGCEPB-LENIQADQSA-N	262.193	-2.713	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@@H]1O	5390389	XUGWUUDOWNZAGW-FTLITQJKSA-N	263.257	-1.396	0	40	CAAB	
CN(C)c1ncnc2c1cnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5411779	PEMUVCPOKOKDKK-KIKITERTSA-N	295.299	-1.496	0	40	CAAB	
O=C(O)CN1C(=O)NC2(CCS(=O)(=O)CC2)C1=O	49732576	LHUKVSGQRRCMJS-UHFFFAOYSA-N	276.270	-1.430	0	40	CAAB	
Cc1cc(NC(=O)C2C(=O)NC(=O)NC2=O)no1	104095681	BDUFAYILGUZYIY-UHFFFAOYSA-N	252.186	-1.096	0	40	CAAB	
COC(=O)[C@H]([C@H](C(=O)OC)n1cncn1)n1cncn1	3051792	GZEDSIUHGRRAHL-OCAPTIKFSA-N	280.244	-1.002	0	40	CAAB	
O=C(O)CN(CCCS(=O)(=O)O)CC(=O)O	5113383	CYENWLQMKHLYKF-UHFFFAOYSA-N	255.248	-1.265	0	40	CAAB	in-vitro
NC(=O)CN1CC(C2=C(O)CN(CC(N)=O)C2=O)=CC1=O	5566535	XKXFKLBJKBIKAH-UHFFFAOYSA-N	294.267	-2.620	0	40	CAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1	8575056	GJTBSTBJLVYKAU-IHBLQFBFSA-N	260.271	-1.483	0	40	CAAB	
CCS(=O)(=O)NCCN1CCN(S(C)(=O)=O)CC1	44226544	NZWFWYLJNPNGPW-UHFFFAOYSA-N	299.418	-1.497	0	40	CAAB	
CCS(=O)(=O)N1CCN([C@H](C)C(=O)NC(N)=O)CC1	52114769	CXDWKQWUCWDDHX-MRVPVSSYSA-N	292.361	-1.463	0	40	CAAB	
COC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)NC(=O)NCCC(=O)O	253370993	ZFNNQABPCOZKJQ-DBNIFQIXSA-N	296.276	-3.192	0	40	CAAB	biogenic,in-vitro
CC(CO)(CO)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	2712788	YRANKMAQSAULIX-UHFFFAOYSA-N	257.246	-2.535	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	4775805	PIYAXTGSPRHBFB-KMPDEGCQSA-N	267.245	-1.980	0	40	CAAB	
CCOC(=O)c1nc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O	339454	OAPZRHJZUHLSAG-UHFFFAOYSA-N	294.267	-1.492	0	40	CAAB	
NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2560965	IIFDPDVJAHQFSR-WHFBIAKZSA-N	261.234	-2.377	0	40	CAAB	endogenous,in-man
CN(CC(=O)N1CCC[C@@H](C(N)=O)C1)S(C)(=O)=O	46041484	VGVUYXQUULERMP-MRVPVSSYSA-N	277.346	-1.398	0	40	CAAB	
Nc1nc(N)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	402852	NOLHIMIFXOBLFF-SRQIZXRXSA-N	266.261	-1.369	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@@H](O)[C@@H]1O	4758249	MRWXACSTFXYYMV-ODHVRURNSA-N	252.230	-1.562	0	40	CAAB	endogenous,in-man
O[C@H]1[C@H](O)[C@H](O)O[C@@H]1n1ncc2c(S)ncnc21	5003145	RGWACYBBDSTWJK-YSPBZLIWSA-N	270.270	-1.316	0	40	CAAB	
NC(=O)CCNCCSCCNCCC(N)=O	5369062	GBIIWGGVSJELIF-UHFFFAOYSA-N	262.379	-1.350	0	40	CAAB	
Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	13154275	YBTWWWIJBCCYNR-MNCSTQPFSA-N	259.218	-3.270	0	40	CAAB	in-vitro
O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O	1563934	ZZKNRXZVGOYGJT-VKHMYHEASA-N	255.119	-1.792	0	40	CAAB	investigational
S=C1NCCNC(=S)NCCOCCOCCN1	13556145	NAULBTGJNMQAJS-UHFFFAOYSA-N	292.430	-1.039	0	40	CAAB	
CN1CCN(CCNNCCN2CCC[C@@H](O)C2)CC1	19167080	PDDPLMPZTTURRY-CQSZACIVSA-N	285.436	-1.215	0	40	CAAB	
CNC(=S)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	40166342	BDVQDWSCKBYJPR-RXMQYKEDSA-N	272.373	-1.403	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	5734769	VHHMUCUXNAQPMW-LPWJVIDDSA-N	295.295	-1.624	0	40	CAAB	
CCOC(=O)[C@@]12CNC(=O)[C@](C(=O)OCC)(CNC1=O)C2	100617376	HGDSPYPCTVZIRG-BETUJISGSA-N	298.295	-1.265	0	40	CAAB	
O=C(NCCCO)c1nc(CC(=O)N2CCOCC2)no1	44889875	GTGDQCLBVHVBSK-UHFFFAOYSA-N	298.299	-1.417	0	40	CAAB	
CS(=O)(=O)NCCC(=O)N1CCC(C(N)=O)CC1	47615028	WPTLGWMMWBQGNS-UHFFFAOYSA-N	277.346	-1.350	0	40	CAAB	
C[C@@H](CN1CCOCC1)NC(=O)Cn1nc(O)ccc1=O	76281406	XZLZSQMMUQXEQM-JTQLQIEISA-N	296.327	-1.214	0	40	CAAB	
Nn1cnc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O	5030576	AXUQOWQSVKIYLN-PERBPWGJSA-N	283.244	-3.082	0	40	CAAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCCCn1cccn1	52518587	NWRQFVTZPAOGRV-QMMMGPOBSA-N	265.273	-1.013	0	40	CAAB	
Cn1c(=O)c2[nH]c(N(CCO)CCO)nc2n(C)c1=O	1689601	HYJCKSIEJYZVDY-UHFFFAOYSA-N	283.288	-2.249	0	40	CAAB	
O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	22049214	RHLSRGWIGPHHJW-UUOKFMHZSA-N	286.219	-2.130	0	40	CAAB	in-vitro
CN1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1	101688175	DFZXXNQLNYBWCL-UHFFFAOYSA-N	278.356	-1.214	0	40	CAAB	
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	3869782	GSXOAOHZAIYLCY-JKUQZMGJSA-N	260.135	-3.260	0	40	CAAB	in-vitro,metabolite
Cn1c(=O)c2c(ncn2[C@@H]2C=C[C@H](O)CO2)n(C)c1=O	4878280	VQKBHWNGQDRLQQ-YUMQZZPRSA-N	278.268	-1.120	0	40	CAAB	
C[C@H](O)C(=O)OCCOCCOC(=O)[C@@H](C)O	16892153	SEUHMNHICRNNQS-OCAPTIKFSA-N	250.247	-1.149	0	40	CAAB	
NS(=O)(=O)c1ccc(CNC(=O)Cn2cnnn2)cc1	27977761	PBVVDECXJLOKNF-UHFFFAOYSA-N	296.312	-1.363	0	40	CAAB	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)O	8585107	MNLRQHMNZILYPY-UOALRLDDSA-N	293.272	-2.580	0	40	CAAB	
C[C@@H](O)CN(CCO)CCN(C[C@@H](C)O)C[C@@H](C)O	19364232	VUTCGUXQNADIRX-JHJVBQTASA-N	278.393	-1.275	0	40	CAAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)N2CCOCC2)C1	257334428	YFVCPAMDNYAQPK-NSHDSACASA-N	293.389	-1.438	0	40	CAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(=O)c1ccccc1	4530817	SZLLZMJNLVPHTC-ILOGHGLZSA-N	297.307	-1.130	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Cl	5103283	LDCUBKKZHSYQTJ-GCJQMDKQSA-N	278.648	-2.199	0	40	CAAB	
C[C@@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)CN)C(=O)O	5706631	IYMJGOPMNWSYKR-VQVTYTSYSA-N	259.262	-2.504	0	40	CAAB	
O=c1ncnc2[nH]n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc1-2	6499773	ZHSGHNBMRIOXLR-XIVUIJJLSA-N	268.229	-2.317	0	40	CAAB	
COC(=O)NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	55142919	PGWBCYJJTVYQLE-SSDOTTSWSA-N	264.303	-1.012	0	40	CAAB	
OC[C@H]1O[C@@H](n2cnc3c2=NCN2C=CNC=32)C[C@@H]1O	118076702	MNHQQGZAPSGZFS-DJLDLDEBSA-N	277.284	-2.443	0	40	CAAB	
COC(=O)C(C(=O)OC)=C(C(=O)OC)C(=O)OC	4257616	NPBUMSUYCUWTSF-UHFFFAOYSA-N	260.198	-1.025	0	40	CAAB	
COc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4823105	XGHALRBUKJYKLT-PERBPWGJSA-N	297.271	-1.971	0	40	CAAB	
CC(=O)N1CC(C(=O)N2CCN[C@H](C(N)=O)C2)C1	257269687	MQYLGNHYAIDJJG-VIFPVBQESA-N	254.290	-2.250	0	40	CAAB	
OCCN1CCOCCN(CCO)CCOCC1	2366042	QWDHRJHPWFVIEC-UHFFFAOYSA-N	262.350	-1.378	0	40	CAAB	
N[C@@H](CC[C@H](O)CNCCCC[C@@H](N)C(=O)O)C(=O)O	5113224	SWTKBYSXMULFHZ-AEJSXWLSSA-N	291.348	-1.289	0	40	CAAB	
COc1nc2c(c(=O)n1C)N[C@@H]([C@H](O)[C@H](O)CO)C=N2	5941292	CAQVDIDTLSKKGR-JKMUOGBPSA-N	284.272	-2.001	0	40	CAAB	
O=C1C=C[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O1	5566503	TYWXNGXVSZRXNA-ATMNHKJESA-N	276.241	-2.716	0	40	CAAB	
CN(C)S(=O)(=O)N1CCOC[C@H](C(=O)O)C1	72344452	BTRCAYVGHYJXPR-SSDOTTSWSA-N	252.292	-1.174	0	40	CAAB	
O[C@H]1CO[C@@H](N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	248012301	WDQLRJPDYLYTMJ-YCSJDFQJSA-N	281.261	-4.546	0	40	CAAB	
N=C1N=C2[C@H](N=CN2[C@H]2OC[C@@H](N)[C@H]2CO)C(=O)N1	1569989269	NLZNQOOQLJJNPU-SPPFEBNGSA-N	266.261	-2.546	0	40	CAAB	
NC(=O)NOC[C@H]1NC(=O)[C@@H](CONC(N)=O)NC1=O	1615047	LUVWSAWYMBXARG-QWWZWVQMSA-N	290.236	-3.831	0	40	CAAB	
NC(=O)c1c(N)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4878200	LGCWEVVMUUZXHY-FULWYAMNSA-N	258.234	-2.824	0	40	CAAB	
Cn1ncc2c(=O)n(CC(=O)N3CCOCC3)cnc21	14064397	RDNMEQUCJDWIAV-UHFFFAOYSA-N	277.284	-1.011	0	40	CAAB	
CNC(=O)NC(=O)CCN1CCN(S(C)(=O)=O)CC1	40494052	HDBXHYQPLRPRBM-UHFFFAOYSA-N	292.361	-1.591	0	40	CAAB	
COc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4823104	XGHALRBUKJYKLT-HUEBKHCJSA-N	297.271	-1.971	0	40	CAAB	
Nc1nc2c(=O)[nH]cnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4878203	OBCXRIVPFSZZSN-PXMDKTAGSA-N	283.244	-2.687	0	40	CAAB	
Nc1nc(=O)c2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1	5117039	PFCLMNDDPTZJHQ-XLPZGREQSA-N	266.257	-1.053	0	40	CAAB	
C[C@H](O)C(=O)NCCC[C@H](NC(=O)[C@@H](C)O)C(=O)O	247903472	BNYPLFCTHFPFQZ-RNJXMRFFSA-N	276.289	-1.786	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	2020227	DWRXFEITVBNRMK-LKHWLPBLSA-N	258.230	-2.543	0	40	CAAB	
O=C1CC[C@@H](C(=O)N[C@@H](C[C@@H]2C=NC=N2)C(=O)O)N1	5133417	DDQCRHMAPMBAFL-CSMHCCOUSA-N	266.257	-1.294	0	40	CAAB	
NC(=O)NC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NC(N)=O	5368346	YTYZDJRGZVLIRF-UMRXKNAASA-N	266.257	-1.186	0	40	CAAB	
COC[C@@H](C)NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	33327162	WYVAGUDRWQDLNQ-RXMQYKEDSA-N	277.302	-1.315	0	40	CAAB	
COCC(=O)N1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1	257216094	CTBJEFAAZWYMCO-QMMMGPOBSA-N	293.345	-2.162	0	40	CAAB	
O=C(O)/C=C/c1cn([C@H]2OC[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O	4277216	OKZXFIFRXLDNKI-RDUMBJMTSA-N	298.251	-1.867	0	40	CAAB	
C[C@@H]1CN(S(C)(=O)=O)CCN1S(C)(=O)=O	32885558	ZFXKIYVWXDFBBC-SSDOTTSWSA-N	256.349	-1.088	0	40	CAAB	
CC(=O)Nc1c(C(=O)N2CCOCC2)no[n+]1[O-]	1002601	IFGUVHRCXMYUPV-UHFFFAOYSA-N	256.218	-1.261	0	40	CAAB	
Nc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3873955	HDZZVAMISRMYHH-RFOGZPIASA-N	266.257	-1.375	0	40	CAAB	
CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc(N)nc3=O)[C@@H]2O1	5437874	JPOUCJFPOOJFME-HSNKUXOKSA-N	284.272	-1.370	0	40	CAAB	
CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	32138069	RYIWDDCNJPSPRA-KAMPLNKDSA-N	250.291	-1.007	0	40	CAAB	biogenic,in-vitro
NC[C@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257229556	FYNOXUVROSZYHS-YGBUUZGLSA-N	264.289	-1.350	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1Cl	2526847	LDCUBKKZHSYQTJ-TYQACLPBSA-N	278.648	-2.199	0	40	CAAB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@@H]1O	5291810	SSKIKIHFNHSINB-HEZDBXPZSA-N	286.244	-2.441	0	40	CAAB	
NS(=O)(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1	40217547	KNJMGFGGCYJZPC-MRVPVSSYSA-N	263.319	-1.487	0	40	CAAB	
CN1CCN(C(=O)CN2C(=O)CNC2=O)C[C@H](C(N)=O)C1	257333223	YARUCOJRBQGPTK-MRVPVSSYSA-N	297.315	-2.586	0	40	CAAB	
COc1ccc2c(c1)[n+]([O-])c(C(N)=O)c(N)[n+]2[O-]	1616537	VXEFTPKXADMTCX-UHFFFAOYSA-N	250.214	-1.204	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1CO	4556486	IPAVKOYJGUMINP-GJMOJQLCSA-N	258.230	-2.330	0	40	CAAB	
O=C1C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1	257485924	MQEPWBMWFIVRPS-WKQWPDJKSA-N	264.230	-2.882	0	40	CAAB	endogenous,in-man
COCC(=O)N1CCO[C@]2(COCC(=O)N(C)C2)C1	2037983879	JSCNGXHFLMTEIS-LBPRGKRZSA-N	272.301	-1.281	0	40	CAAB	
COCCCNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	13581984	SFVYYNLYEURBBA-UHFFFAOYSA-N	277.302	-1.314	0	40	CAAB	
CO[C@H]1[C@@H](n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@H]1O	14555449	HPHXOIULGYVAKW-FCKMSMMTSA-N	282.256	-1.615	0	40	CAAB	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F	17174484	STRZQWQNZQMHQR-MNCSTQPFSA-N	261.209	-2.424	0	40	CAAB	in-vitro
COc1ccc(-n2nnc(C(=O)NCC(N)=O)n2)cc1	75163500	VVPBJYBEYFCQCS-UHFFFAOYSA-N	276.256	-1.114	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	4808155	QXDXBKZJFLRLCM-LENIQADQSA-N	260.202	-3.146	0	40	CAAB	
O=C(CCn1cncn1)N[C@H]1CCS(=O)(=O)C1	55542310	QBOVGUNTPRMVKM-QMMMGPOBSA-N	258.303	-1.029	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O	4758247	MRWXACSTFXYYMV-WHQQTDPMSA-N	252.230	-1.562	0	40	CAAB	endogenous,in-man
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2=O)C(=O)N1	5217602	HEGYGRPHQUGLAX-WISPPRPZSA-N	278.264	-1.046	0	40	CAAB	
COC(=O)N(C)CC(=O)N1CCN(CC(N)=O)CC1	47793757	FMVHKSKDWDICHB-UHFFFAOYSA-N	272.305	-1.686	0	40	CAAB	
O=C(O)CNC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@@H]21	4992697	CXCKOTGRTPLISC-PHDIDXHHSA-N	257.206	-2.823	0	40	CAAB	
CONc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	5573660	DKECHCKZSSDTKD-HKVUECMASA-N	273.245	-2.172	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O	13546983	RPZDLTVHZJHPAW-BAJZRUMYSA-N	252.230	-1.240	0	40	CAAB	in-vitro
CC12CN3CCN(CC(C3)[C@@]13NC(=O)NC3=O)C2	22942397	CIFOGPVRECFOPR-PVTSGAJSSA-N	250.302	-1.168	0	40	CAAB	
COC(=O)N1CCN(CCNC(=O)c2cn(C)nn2)CC1	42384510	LOIQNGPMAIXHAC-UHFFFAOYSA-N	296.331	-1.071	0	40	CAAB	
O=C(CN1CCCC1=O)N[C@H]1CCS(=O)(=O)C1	48708484	MUXHVEILPKNJAY-QMMMGPOBSA-N	260.315	-1.088	0	40	CAAB	
Nc1nc2c(ncn2COCOC(CO)CO)c(=O)[nH]1	77293009	ZHFLSEDNYVWUNJ-UHFFFAOYSA-N	285.260	-1.997	0	40	CAAB	in-vitro
NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1C(N)=O	4772259	NLRZTUDUQPHELG-NLECTCOWSA-N	286.244	-3.308	0	40	CAAB	
CNC(=O)CNC(=O)Cn1nc(O)c2ccccc2c1=O	25193996	PGPRIXAJNHZIPS-UHFFFAOYSA-N	290.279	-1.036	0	40	CAAB	
CN(CC(=O)O)C(=O)CN1C(=O)NC(C)(C)C1=O	37438128	DSSOPJQVJCCSBY-UHFFFAOYSA-N	257.246	-1.140	0	40	CAAB	
COCC(=O)NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O	77264149	KVHLBSVMQFAYLA-LNLATYFQSA-N	284.316	-1.610	0	40	CAAB	biogenic,in-vitro
Cc1cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	5432893	SUSHDSMGFVANCQ-CLPYTZEMSA-N	286.280	-1.121	0	40	CAAB	
Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13831597	MIKUYHXYGGJMLM-FJFJXFQQSA-N	283.244	-2.687	0	40	CAAB	biogenic,in-vitro
CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	21999919	NIDVTARKFBZMOT-XCWAXFADSA-N	285.256	-2.187	0	40	CAAB	
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CCN(CCO)CC1	22610339	MKRQJMZBBVCGHQ-UHFFFAOYSA-N	282.300	-2.258	0	40	CAAB	
Cn1nc(C(=O)N2CCN(CCO)CC2)ccc1=O	35107261	NMIJOHIWZACUMG-UHFFFAOYSA-N	266.301	-1.470	0	40	CAAB	in-vitro
COCCCS(=O)(=O)N1CCN(C(=O)CO)CC1	95461834	NBPNLHBTQYSBHB-UHFFFAOYSA-N	280.346	-1.511	0	40	CAAB	
Cc1nn([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4877111	ZOKMYTQGKAOIFK-KVPKETBZSA-N	273.245	-2.758	0	40	CAAB	
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O	4899523	NOOJLZTTWSNHOX-VHSXEESVSA-N	284.360	-1.129	0	40	CAAB	
O=C1NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	33888077	REAFDQSBEQBZSJ-ZOMMQBAUSA-N	270.245	-3.378	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	13574449	IBYWUFHJUDTSOC-WWSLTDMBSA-N	281.228	-1.888	0	40	CAAB	
CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1	20464885	LPPBHXOIHBQJJO-NOOOWODRSA-N	260.334	-1.631	0	40	CAAB	biogenic,in-vitro
NCC(=O)NC[C@@]1(O)CCCN(c2cnccn2)C1	257235105	GWLHAJWYUIQNAX-LBPRGKRZSA-N	265.317	-1.117	0	40	CAAB	
N=c1nc2ncn(C[C@H]3OC[C@@H](N)[C@H](O)[C@@H]3O)c2c(N)[nH]1	2037978087	XXJFLPYBOGQVNY-HXOWADHMSA-N	295.303	-2.731	0	40	CAAB	
Cn1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1=N	901374	GFYLSDSUCHVORB-RYVZHVEOSA-N	281.272	-2.139	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1NC(C)=O	4787868	OWBWAAATLIDQLH-GRDBIXFFSA-N	262.262	-2.934	0	40	CAAB	
Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nsc12	5594789	YGFGQYZYMXRMTP-FBXHKNTESA-N	284.297	-1.178	0	40	CAAB	in-vitro
Cn1ncc2c(=O)[nH]c(CN3CCO[C@H](C(N)=O)C3)nc21	51131860	RHTVUKIPGZIDLX-QMMMGPOBSA-N	292.299	-1.657	0	40	CAAB	
CC(=O)Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	4534018	NIDVTARKFBZMOT-ZQNVIIHSSA-N	285.256	-2.187	0	40	CAAB	
CCCCNC(=S)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5782075	DGDXQFRDCRNXJN-CHHOWFRJSA-N	294.373	-1.950	0	40	CAAB	
CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	5883038	UZKGZRGNYURGOF-CXNFULCWSA-N	258.248	-2.672	0	40	CAAB	
COCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C	72226878	LYQNASUUYWBIAI-UHFFFAOYSA-N	253.262	-1.338	0	40	CAAB	
CCOCCN1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1	257257863	KRKALJHJZAULAX-JTQLQIEISA-N	293.389	-1.298	0	40	CAAB	
CC(C)[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O	1579826	DAQIJMOLTMGJLO-HTQZYQBOSA-N	273.337	-1.198	0	40	CAAB	endogenous,in-man
O=C(NCCNC(=O)[C@@H]1CCCN1)[C@@H]1CCCN1	1616450	ZLULQGQKUNFCBL-UWVGGRQHSA-N	254.334	-1.277	0	40	CAAB	
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2558958	BALLJDWBMKIZEF-FSPLSTOPSA-N	259.262	-1.654	0	40	CAAB	
NC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	4343639	YMJWCYLPMHAALV-FPRJBGLDSA-N	253.280	-3.876	0	40	CAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4403707	VMAMIMWJAKTQSM-OUWUUWRDSA-N	256.207	-4.771	0	40	CAAB	
C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	40538236	ARKKGZQTGXJVKW-WXKLWKFWSA-N	260.221	-1.485	0	40	CAAB	
CS(=O)(=O)N1CCN(C[C@H](O)Cn2cccn2)CC1	44974274	YHRMKVOKZOVRAA-NSHDSACASA-N	288.373	-1.179	0	40	CAAB	
CNC(=O)[C@H]1CN(C(=O)CO)CCN(C2CCOCC2)C1	257213181	CGMAUWZRFVLHRW-LLVKDONJSA-N	299.371	-1.336	0	40	CAAB	
N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O	1529628	UMOXFSXIFQOWTD-LURJTMIESA-N	274.277	-1.316	0	40	CAAB	endogenous,world
O=C1CC(=O)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)N1	5439336	ORKMJGCPXNATJL-MRNHWOGBSA-N	260.202	-3.106	0	40	CAAB	
CO[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21	8830755	OVYNGSFVYRPRCG-CMEPRQAFSA-N	297.271	-2.033	0	40	CAAB	
O=c1nc(NC2CC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5496495	UTWMGUDBBDLFSP-AYHFEMFVSA-N	283.284	-1.571	0	40	CAAB	
C[C@]1(F)[C@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	101711055	ARKKGZQTGXJVKW-MUNAIBHASA-N	260.221	-1.485	0	40	CAAB	
O=C(CN1CCCCCC1=O)N[C@@H]1COC[C@@H](O)[C@H]1O	643585052	HDQNPELZKHFHHU-BREBYQMCSA-N	286.328	-1.374	0	40	CAAB	
O=S(=O)(O)CC(S(=O)(=O)O)S(=O)(=O)O	4403758	UCUHCTMMKAMNTG-UHFFFAOYSA-N	270.262	-2.024	0	40	CAAB	
CC(=O)N1C(=C([N+](=O)[O-])[N+](=O)[O-])N(C(C)=O)[C@@H](O)[C@@H]1O	19321720	BPPZRLKCSSXJRN-YUMQZZPRSA-N	290.188	-1.986	0	40	CAAB	
CCN(C(=O)c1ncc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	643585575	TXOKOCAFQSHTSX-HLTSFMKQSA-N	255.274	-1.008	0	40	CAAB	
COC(=O)[C@@H](CON)C(=O)NC(=O)[C@@H](N)CON	1708929	KZVNRGHRVQFOQV-WHFBIAKZSA-N	264.238	-3.474	0	40	CAAB	
OC[C@@H]1O[C@@H](c2[nH]nc3c(O)ncnc23)[C@@H](O)[C@@H]1O	18029540	MTCJZZBQNCXKAP-ZQLUKILPSA-N	268.229	-1.788	0	40	CAAB	
CC(=O)N1CCO[C@](C)(C(=O)N2CCNC(=O)C2)C1	257278197	OBGDLRDAGOFMOF-LBPRGKRZSA-N	269.301	-1.418	0	40	CAAB	
Cn1c(=O)c2c(C(=O)O)cc(=O)[nH]c2n(C)c1=O	339611	UNLMSHIEEXQSJT-UHFFFAOYSA-N	251.198	-1.376	0	40	CAAB	
CCc1c(O)c(=O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3847031	TWPCYGOMAMBJOR-GMNPVEAJSA-N	271.269	-1.272	0	40	CAAB	
O=S1(=O)CC[C@H](OCCN[C@@H]2CCS(=O)(=O)C2)C1	40177505	CQXSSBSHSKLFAC-ZJUUUORDSA-N	297.398	-1.033	0	40	CAAB	
CC(=O)NCCNC(=O)CN1CCNC(=O)[C@H]1C	69486368	PTRADTSXIWRMAF-MRVPVSSYSA-N	256.306	-1.941	0	40	CAAB	
C[C@H](NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)O	2561000	RLFSBAPJTYKSLG-WHFBIAKZSA-N	261.234	-2.506	0	40	CAAB	
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N)C(=O)O	4097160	MSFSPUZXLOGKHJ-KTZFPWNASA-N	251.235	-2.758	0	40	CAAB	in-vitro
CNC(=S)NN[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O	16189341	LVXFASFUAPXXSA-MNCSTQPFSA-N	267.307	-3.614	0	40	CAAB	
C[C@H]1CN(S(C)(=O)=O)CCN1S(C)(=O)=O	32885559	ZFXKIYVWXDFBBC-ZETCQYMHSA-N	256.349	-1.088	0	40	CAAB	
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	44903981	WSFYFWFKIDWILT-UHFFFAOYSA-N	268.273	-1.491	0	40	CAAB	
CC(=O)N1CCN(C(=O)Cn2ccnc2)C[C@@H](C(N)=O)C1	257306301	STSUMKJNZHONHY-NSHDSACASA-N	293.327	-1.325	0	40	CAAB	
CO[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(O)ncnc32)[C@@H]1O	253534168	ABXDBVMGRKZFRC-TXRROPDSSA-N	282.256	-1.203	0	40	CAAB	biogenic,in-vitro
COCCN1C(=O)CO[C@H]2CN(CC(=O)O)C[C@@H]21	257226248	FJUNYLPKDJSQLB-IUCAKERBSA-N	258.274	-1.371	0	40	CAAB	
Nc1ncnc2c1ncn2[C@]1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O	4522732	ZBQAOPITTZCBNI-ICQCTTRCSA-N	297.271	-2.834	0	40	CAAB	
CNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4718457	ISWTXTWJONWIEN-WDHZHIADSA-N	296.287	-1.938	0	40	CAAB	
CN1C(N)=NC(=O)[C@@H]1[C@]1(O)C(=O)Nc2ccccc21	6379405	OWOKLKNUVCUGKY-PELKAZGASA-N	260.253	-1.018	0	40	CAAB	
CN(CC(=O)O)C(=O)[C@H]1CCCN1S(C)(=O)=O	36975184	ZJIGMXNHQLMTMH-SSDOTTSWSA-N	264.303	-1.047	0	40	CAAB	
Cn1c(=O)c2nc3n(c2n(C)c1=O)NC(=O)CCC3	584577862	YDAAJMOFZNETMN-UHFFFAOYSA-N	263.257	-1.160	0	40	CAAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O	5700877	GBIUCZZLPALXPP-XSPKLOCKSA-N	256.258	-1.126	0	40	CAAB	
O=[N+]([O-])N1CNCN([N+](=O)[O-])c2nc3nonc3nc21	16138220	WUXSRPPYDMHGER-UHFFFAOYSA-N	283.164	-1.473	0	40	CAAB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NCC2CC2)[C@@H]1O	77264509	UUNMBSVJWZWTRL-BBBLOLIVSA-N	264.347	-1.337	0	40	CAAB	biogenic,in-vitro
O=S(=O)(O)C[C@H](O)CN(CO)C(CO)CO	87491354	VTQNJICAQCLYFD-SSDOTTSWSA-N	259.280	-3.160	0	40	CAAB	
CCN1CC2(C1)CN(C(=O)CCO)C[C@H]1C[C@@H](O)CN12	514290101	SVHNNJRTGFQPHG-VXGBXAGGSA-N	283.372	-1.280	0	40	CAAB	biogenic,in-vitro
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)O	4110715	KBOVRCICYVLPDN-UHNVWZDZSA-N	273.288	-2.286	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](F)[C@@H]1O	5337353	QCDAWXDDXYQEJJ-CBPNBUAGSA-N	269.236	-1.003	0	40	CAAB	
CC[C@H](C)NC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@@H]21	13151289	LUBLJNNKQRFOKK-UIISKDMLSA-N	255.278	-1.109	0	40	CAAB	
C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)O	19978623	WXJOOYINFFPNME-WDSKDSINSA-N	250.276	-1.054	0	40	CAAB	
NC(=O)C[C@](O)(C(=O)O)[C@@H](C(N)=O)C(=O)C(=O)O	1726379	HAUQKDLROJGDIF-KQONEMSQSA-N	262.174	-3.567	0	40	CAAB	
CC(=O)N[C@@H]1C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]1O	3838802	VWRDMOHMVGZKHT-FXPVBKGRSA-N	285.300	-2.465	0	40	CAAB	biogenic,in-vitro
CN1CCN(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	6178741	IJANTBBLMDERGZ-RCWTZXSCSA-N	281.312	-1.081	0	40	CAAB	
CO[C@@H]1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H](CO)[C@H]1O	8830754	OVYNGSFVYRPRCG-HUEBKHCJSA-N	297.271	-2.033	0	40	CAAB	
Cn1cc(S(=O)(=O)NC2CC2)c(=O)n(C)c1=O	15324639	NAVNGQYFRTXYQR-UHFFFAOYSA-N	259.287	-1.475	0	40	CAAB	
O=S1(=O)CC[C@H](CNC(=S)NCCO)C1	40169072	BTQYOYPOIOCOEY-SSDOTTSWSA-N	252.361	-1.123	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1	404255	YKBGVTZYEHREMT-NGJCXOISSA-N	267.245	-1.658	0	40	CAAB	in-vitro
CN[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H]1O	4963543	HFQKBHYQKIHLKT-MOQCAGKGSA-N	281.272	-2.042	0	40	CAAB	
N[C@@H](C1SCCS1)[C@@H](O)[C@H](O)[C@H](O)CO	5086088	PCIPSJRQDOUXBN-DBRKOABJSA-N	255.361	-1.805	0	40	CAAB	
C[C@H](O)CNC(=O)c1nc(CC(=O)N2CCOCC2)no1	44901527	IMVKHZVEGPVRSW-QMMMGPOBSA-N	298.299	-1.419	0	40	CAAB	
CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1=O	256030666	RDAFFGGILMWUCR-IUCAKERBSA-N	290.341	-1.775	0	40	CAAB	
C[C@]1(C(=O)N2CCn3c(CO)nnc3C2)CNCCO1	257289061	PWUZXWQEDBNZFM-GFCCVEGCSA-N	281.316	-1.509	0	40	CAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=S)[nH]1	2510809	GJTBSTBJLVYKAU-PSQAKQOGSA-N	260.271	-1.483	0	40	CAAB	
OC[C@@H]1O[C@@H](Nc2ccccc2O)[C@@H](O)[C@H](O)[C@@H]1O	4830704	JPEVWBDWHQCJOR-MTVMDMGHSA-N	271.269	-1.396	0	40	CAAB	
Cn1c(=O)c2c(nc(NCCCO)n2C)n(C)c1=O	13281374	WYIRAEXIRSTMPM-UHFFFAOYSA-N	267.289	-1.235	0	40	CAAB	
CS(=O)(=O)NCc1cnc2n1CCN(C(N)=O)CC2	96197034	XTDDUYVKOIWAAP-UHFFFAOYSA-N	287.345	-1.131	0	40	CAAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N[C@H]2C1	217416202	NXTOLUUGNGIAKO-DKXJUACHSA-N	266.344	-2.490	0	40	CAAB	
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	38276879	NBSCHQHZLSJFNQ-FDROIEKHSA-N	260.135	-3.104	0	40	CAAB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2CCO	2408003	COSVRLCKXCBFHE-UHFFFAOYSA-N	283.288	-1.790	0	40	CAAB	biogenic
CO[C@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	35024885	SXUXMRMBWZCMEN-HKVUECMASA-N	258.230	-2.198	0	40	CAAB	in-vitro
NC(=O)[C@H]1COCCN1C(=O)CCn1cncn1	91783365	NPIGPWDHOKXALF-MRVPVSSYSA-N	253.262	-1.619	0	40	CAAB	
CC(=O)NC[C@]1(O)CN(C(=O)Cn2cccn2)C[C@H]1O	257319850	VUHSTZBEZBYSAD-PWSUYJOCSA-N	282.300	-2.047	0	40	CAAB	
NC[C@@H]1O[C@H](C(=O)NCc2ccncc2)[C@H](O)[C@H](O)[C@H]1O	585286747	UQBZODHGCXKJGS-HGCLJGPKSA-N	297.311	-2.493	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	2020098	NYHBQMYGNKIUIF-HJGQOHIQSA-N	283.244	-2.687	0	40	CAAB	
O=C(Nc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4530284	UKVPDYNUTQILLT-ZNSHCXBVSA-N	271.269	-1.939	0	40	CAAB	
Nc1ncnc2c1nnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4707890	OAUKGFJQZRGECT-PXMDKTAGSA-N	268.233	-2.585	0	40	CAAB	
O=C(Nc1cccc(O)c1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411516	AMELDRCRBINBCA-GWOFURMSSA-N	287.268	-2.233	0	40	CAAB	
C[C@H](O)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	5460750	QOKFNRGURIGRDL-INTQDDNPSA-N	265.313	-1.093	0	40	CAAB	
NC(=O)c1cccc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	5811920	WIYQAQIDVXSPMY-VLEAKVRGSA-N	253.254	-1.061	0	40	CAAB	
CN1C(=O)[C@@H]2NC(N3CCNCC3)=N[C@@H]2N(C)C1=O	17043863	SMEIQGHUCPOYCH-HTQZYQBOSA-N	266.305	-1.931	0	40	CAAB	
O=c1[nH]c(=O)c2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1	36460934	NXCOIQLTGGBRJE-XLPZGREQSA-N	267.241	-1.341	0	40	CAAB	in-vitro
O=C(NC[C@]1(O)CCOC1)C(=O)Nc1ccon1	390832238	YEMORNSHPUEEIJ-SNVBAGLBSA-N	255.230	-1.119	0	40	CAAB	
CN(CCO)C[C@H](O)Cn1cnc2ncnc(N)c21	1588046	LOJDKMCKVZLEBI-QMMMGPOBSA-N	266.305	-1.307	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	2573068	UGQMRVRMYYASKQ-SXVXDFOESA-N	268.229	-2.269	0	40	CAAB	
NC(=O)c1c(N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4878196	LGCWEVVMUUZXHY-HFXAWCPLSA-N	258.234	-2.824	0	40	CAAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1CCS(=O)(=O)C1	216181898	PKXUMEXGVIJIJG-PRJMDXOYSA-N	294.354	-1.636	0	40	CAAB	
CC1(C)O[C@H]2[C@H](CO)O[C@H](n3ccc(=O)[nH]c3=O)[C@H]2O1	57376	GFDUSNQQMOENLR-LKEDHPFLSA-N	284.268	-1.054	0	40	CAAB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)O)CC(=O)N2	19702664	UIOIPHFQPYILSZ-RXMQYKEDSA-N	283.240	-1.307	0	40	CAAB	
NC(=O)CN1CCN(c2ccc3nnnn3n2)CC1	32871905	VEKCDRDAGVIGQE-UHFFFAOYSA-N	262.277	-1.873	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O	36460997	QCDAWXDDXYQEJJ-GQTRHBFLSA-N	269.236	-1.003	0	40	CAAB	in-vivo
CC(=O)Cn1nnnc1-c1nnnn1CC(C)=O	3098581	MYRYZGNAEOFZBE-UHFFFAOYSA-N	250.222	-1.495	0	40	CAAB	
C[n+]1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(=O)[nH]c(=O)c21	4714977	SYPRQIWERSQQNL-HUEBKHCJSA-O	299.263	-3.546	0	40	CAAB	in-vitro
Cn1cc(/C=C/C(=O)N2CCOCC2)c(=O)n(C)c1=O	11767381	IOMRNGJKIQRNQK-ONEGZZNKSA-N	279.296	-1.044	0	40	CAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)CO)C2	19331412	YHVMNTQNLJRCTI-VZECTQBFSA-N	286.372	-1.565	0	40	CAAB	
O=C(O)COC(=O)COCC(=O)OCC(=O)O	140945368	XHILNDZCEPUNBV-UHFFFAOYSA-N	250.159	-1.741	0	40	CAAB	
O=C(NC[C@]1(O)CNCCOC1)c1cnccn1	257221982	DRJXMVMCGICJDE-LLVKDONJSA-N	252.274	-1.443	0	40	CAAB	
O=Cc1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	519732	BGOFCVIGEYGEOF-WJTVCTBASA-N	284.264	-1.322	0	40	CAAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NCC(=O)O	3656441	CYEHGPOFDLEWQG-NKWVEPMBSA-N	280.302	-1.428	0	40	CAAB	
C[C@H](NC(=O)NCCNC(=O)N[C@H](C)C(=O)O)C(=O)O	4834851	RDVISZKVVPEWHR-OLQVQODUSA-N	290.276	-1.469	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4991146	PXEYMGXNOGDFOH-PPSWKLDYSA-N	295.299	-1.496	0	40	CAAB	
CN1[C@@H]2CN(S(C)(=O)=O)C[C@@H]2OCCS1(=O)=O	1534639830	JAZHXZUXSAJNPW-SFYZADRCSA-N	284.359	-1.709	0	40	CAAB	
Cc1nnc(SCC(=O)N2CCOCC2)n(N)c1=O	4337888	KDCNRWVHBGOHSS-UHFFFAOYSA-N	285.329	-1.389	0	40	CAAB	
CCOC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	4530887	DHPQQSJQCFYLFI-RLMOJYMMSA-N	251.235	-2.468	0	40	CAAB	
CCOC(=O)N1CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]21	217359215	WEUSVEKWDUJVGH-BQBZGAKWSA-N	262.287	-1.260	0	40	CAAB	
COCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2	585094426	MRSFTJADAZDYTF-SNVBAGLBSA-N	285.344	-1.367	0	40	CAAB	
CSCC[C@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)C(=O)O	2317184	RVYROZPGBCVYJK-XLPZGREQSA-N	283.371	-1.060	0	40	CAAB	
CN(C)c1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	4963020	KRHLUPSOTIQTTH-UKHPNBTGSA-N	295.299	-1.496	0	40	CAAB	
OC[C@@H]1O[C@H](n2ccc3c(NO)ncnc32)[C@H](O)[C@@H]1O	5049019	AESDJLQYSFFKSC-RFOGZPIASA-N	282.256	-1.156	0	40	CAAB	
COc1nc2c(c(=O)n1C)N[C@H]([C@@H](O)[C@H](O)CO)C=N2	5941298	CAQVDIDTLSKKGR-SHYZEUOFSA-N	284.272	-2.001	0	40	CAAB	
NC(=O)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)n1	6091415	FVRDYQYEVDDKCR-XZBKPIIZSA-N	260.271	-1.604	0	40	CAAB	in-vitro
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)n1	13516196	RHFUOMFWUGWKKO-XVFCMESISA-N	259.287	-1.194	0	40	CAAB	in-vitro
CN1CC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	78757133	QRNPCENRTYACAA-SSDOTTSWSA-N	277.284	-1.163	0	40	CAAB	
CC(=O)N[C@@H]1CN(C(=O)CNS(C)(=O)=O)C[C@H]1O	257256869	KNFZMMURKCOUBA-HTQZYQBOSA-N	279.318	-2.757	0	40	CAAB	
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1F	2038690	STRZQWQNZQMHQR-TYQACLPBSA-N	261.209	-2.424	0	40	CAAB	
O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O)c1ccccc1	2516155	VSGKVJPCJOJUBP-CCJOIDDDSA-N	283.280	-1.784	0	40	CAAB	
O=C(Cc1nn[nH]n1)NCCNC(=O)c1nn[nH]n1	5908869	PHYLIKXWOMJDAL-UHFFFAOYSA-N	266.225	-3.199	0	40	CAAB	
O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCNC1=O	12593085	CGEGKCBDJIEUAF-UHFFFAOYSA-N	288.267	-1.019	0	40	CAAB	
CS(=O)(=O)[C@@H]1CCN(C(=O)CN2C(=O)CCC2=O)C1	96098062	TXWUDXNWZSMTNE-MRVPVSSYSA-N	288.325	-1.219	0	40	CAAB	
CC(=O)NC[C@]1(O)CN(C(=O)c2nccn2C)C[C@H]1O	257314638	UXVBROGKZBUTNM-SKDRFNHKSA-N	282.300	-1.896	0	40	CAAB	
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4095545	NBSCHQHZLSJFNQ-FPRJBGLDSA-N	260.135	-3.104	0	40	CAAB	in-vivo,metabolite
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	22048047	DVGWFQILDUEEGX-FTWQFJAYSA-N	282.260	-2.398	0	40	CAAB	in-vitro
C[C@H](OCC(N)(CO)CO)[C@@H](O)P(=O)(O)O	96031224	OVHNAWFQRHDAMS-WDSKDSINSA-N	259.195	-2.430	0	40	CAAB	in-vitro
COC(=O)C1=C[C@H]2OC(C)=N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O1	96031448	KGMPFIFSNPREIM-JBSYKWBFSA-N	287.268	-1.658	0	40	CAAB	in-vitro
Cc1cnc(C(=O)N2C[C@H](O)C[C@@H](N)[C@H](O)C2)cn1	257328780	XHCAOSKSGJSDKU-FXPVBKGRSA-N	266.301	-1.320	0	40	CAAB	
O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3870269	UBORTCNDUKBEOP-FULWYAMNSA-N	284.228	-2.563	0	40	CAAB	in-vitro
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1	4715026	LBMJXDRTHCOBGU-RCWTZXSCSA-N	268.269	-1.329	0	40	CAAB	
O=C(CN1CCCC1=O)N[C@@H]1CCS(=O)(=O)C1	48708483	MUXHVEILPKNJAY-MRVPVSSYSA-N	260.315	-1.088	0	40	CAAB	
O=C(O)CN1C[C@@H](O)[C@H](NC(=O)c2cc[nH]n2)C1	257301670	RZIMJCWJHRGGNU-HTQZYQBOSA-N	254.246	-1.731	0	40	CAAB	
O=C(NC1CS(=O)(=O)C1)[C@@H]1CN[C@@H]2CCO[C@@H]2C1	2056226344	POCHAEVPXVNYSG-FXBDTBDDSA-N	274.342	-1.333	0	40	CAAB	
Nc1ncnc2[nH]c(S[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	4830967	FYZLVKSABGZYQZ-HAVMAKPUSA-N	299.312	-1.534	0	40	CAAB	
COCCNC(=O)C[C@H]1SC[C@H](C(=O)OC)NC1=O	5031814	ZIIJRELDLUTOLZ-HTQZYQBOSA-N	290.341	-1.088	0	40	CAAB	
CNC(=O)Cn1c(=O)c2c(OC)ccnc2n(C)c1=O	9571624	OQPOPEYBLTXRDJ-UHFFFAOYSA-N	278.268	-1.150	0	40	CAAB	
CN1CCN(Cc2cnnn2-c2nonc2N)CC1	19933775	AKJOMRLMAJEFTC-UHFFFAOYSA-N	264.293	-1.020	0	40	CAAB	
C[C@H](CN1CCOCC1)NC(=O)Cn1nc(O)ccc1=O	76281408	XZLZSQMMUQXEQM-SNVBAGLBSA-N	296.327	-1.214	0	40	CAAB	
OC[C@@H]1O[C@H](n2nnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	239296763	DGJIWQRFVGEAEV-MJDLHHQISA-N	281.268	-1.596	0	40	CAAB	
O=C1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1	299817650	MQEPWBMWFIVRPS-QHFYARDLSA-N	264.230	-2.882	0	40	CAAB	biogenic,in-vitro
O=C(O)CN(CC(=O)O)C1C(=O)NC(=O)NC1=O	1646665	QDHGQJQZPJPKJK-UHFFFAOYSA-N	259.174	-2.808	0	40	CAAB	
COC(=O)[C@@H]1O[C@@H](SCCN)[C@@H](O)[C@@H](O)[C@H]1O	5648681	RFHOUCJSGFDVLE-OLZYGLLZSA-N	267.303	-2.341	0	40	CAAB	in-vitro
CNC(=S)N(C)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	5914093	VQNZIAROMKEJLZ-DBRKOABJSA-N	251.308	-2.634	0	40	CAAB	
NNc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c12	8628082	FWSAKPKPFGXNEG-JXZMSUHUSA-N	282.260	-2.208	0	40	CAAB	
C[C@@H](Cn1cccn1)NC(=O)Cn1ccc(=O)n(C)c1=O	31402828	SWLZNYBKTWPKEO-JTQLQIEISA-N	291.311	-1.052	0	40	CAAB	
CC(C)N1C(=O)C[C@H](NC(=O)C(=O)NC2CC2)C1=O	101534135	KHUNXIJGUVAZDT-QMMMGPOBSA-N	267.285	-1.083	0	40	CAAB	
CCC(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O	217352841	XYCMMKIFOHYXKA-HTQZYQBOSA-N	250.320	-1.740	0	40	CAAB	
CCOC(=O)[C@@]12CNC(=O)[C@@](C(=O)OCC)(CNC1=O)C2	188120	HGDSPYPCTVZIRG-STQMWFEESA-N	298.295	-1.265	0	40	CAAB	
O=C1C=C[C@@H]2NN=N[C@@H]2N1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3852504	YZGLTMFCRMXBAC-ISAJRYSQSA-N	270.245	-2.511	0	40	CAAB	
O=C(NCCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4533066	XVYXITQHMRDBBG-NDBYEHHHSA-N	299.323	-2.219	0	40	CAAB	
O=C(O)CN(CC(=O)O)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4825397	NNJYRENMDXLMEC-FNIZFGCXSA-N	297.260	-4.107	0	40	CAAB	
NC(=O)c1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c2ncnc(N)c12	5389885	SSAXPGYDNCGRHY-FXQIFTODSA-N	293.283	-1.247	0	40	CAAB	
NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1NC=O	5539055	MWNOGKUSFKSGJC-HGOUYRHRSA-N	286.244	-2.838	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N	6069530	ZAYHVCMSTBRABG-JAGXHNFQSA-N	257.246	-2.255	0	40	CAAB	in-vitro
O=C(N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O)C(F)(F)F	10128336	ZXNYUXIMAXVSFN-QBFJYBIGSA-N	275.179	-2.535	0	40	CAAB	in-vitro
Nc1nc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2c(=O)[nH]1	17428487	ZUTSIPKQKRZENB-FULWYAMNSA-N	283.244	-2.687	0	40	CAAB	
C[n+]1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	19939880	OGHAROSJZRTIOK-XJCFNFQFSA-O	298.279	-3.257	0	40	CAAB	
CN(C)C(=O)CN1CCN(CC(=O)NC2CC2)CC1	22916772	MYTCUYDWEAPJSH-UHFFFAOYSA-N	268.361	-1.029	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)c(=O)[nH]c1=O	34039913	BPLFEHXOHVVIKL-LUQPRHOASA-N	272.257	-2.153	0	40	CAAB	
Cc1ncc(C(=O)N2C[C@H](O)C[C@@H](N)[C@H](O)C2)cn1	257236158	HBADZVWFRVEUBW-GMTAPVOTSA-N	266.301	-1.320	0	40	CAAB	
COC(=O)CS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	4795831	BXIOUILWECCHQC-ZCFIWIBFSA-N	256.301	-1.239	0	40	CAAB	
C[C@@H](N)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	5439361	HKCPYXFUQPLJOF-OWTNSLFHSA-N	250.251	-3.750	0	40	CAAB	
Cn1nc(N2CCC[C@H](C(N)=O)C2)c(=O)n(C)c1=O	8393385	VLHGUIFNMOIEDY-ZETCQYMHSA-N	267.289	-1.819	0	40	CAAB	
Nc1nccc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	26736788	DBZQFUNLCALWDY-MYQHRXMXSA-N	266.257	-1.375	0	40	CAAB	
CCN1CCN([C@H](C)CNC(=O)Cn2cnnn2)CC1	44941501	IAQFLODILMRJBH-LLVKDONJSA-N	281.364	-1.185	0	40	CAAB	
CC(=O)N1CCN(c2c(NCCCO)c(=O)c2=O)CC1	101694413	ANXSQGQJMMVCTJ-UHFFFAOYSA-N	281.312	-1.255	0	40	CAAB	
CCS(=O)(=O)N1CCN(S(C)(=O)=O)CC1	4008229	GULCYNZEZZATFE-UHFFFAOYSA-N	256.349	-1.087	0	40	CAAB	
O=C(Nc1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411515	ZQFWGRQXHGOOEF-ZNSHCXBVSA-N	287.268	-2.233	0	40	CAAB	
NC(=O)c1cnn2ccn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	5554438	ZICQDBREULUGSK-MCHASIABSA-N	282.256	-2.154	0	40	CAAB	
OC[C@@H]1O[C@@H](n2ccc3c2ncn2ncnc32)[C@H](O)[C@@H]1O	5640630	LOUXALRPXGPCFM-FNOROQBZSA-N	291.267	-1.310	0	40	CAAB	
Cn1nc(NCCN2CCOCC2)c(=O)n(C)c1=O	23584130	FZUJEQNNZZTOHW-UHFFFAOYSA-N	269.305	-1.777	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1F	1486427	YHWGRVDTEORPPJ-SDBNBOCMSA-N	292.219	-3.352	0	40	CAAB	
Cn1c(=O)c2c(nc(NNC(N)=S)n2C)n(C)c1=O	2206425	WIHVIBOVVAXOSY-UHFFFAOYSA-N	283.317	-1.869	0	40	CAAB	
O=c1c2c(ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)no[n+]2[O-]	4293825	JICWZYLSTGHGRC-HAVMAKPUSA-N	286.200	-3.371	0	40	CAAB	
CCCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4533079	CRYAIAMXDBHCTJ-BGZDPUMWSA-N	251.279	-2.661	0	40	CAAB	
N=C(N)NCCC[C@@H](NC(=O)CNC(=O)CN)C(=O)O	5502067	HQRHFUYMGCHHJS-ZCFIWIBFSA-N	288.308	-3.106	0	40	CAAB	
COCCNC(=O)[C@]1(C)CN(S(C)(=O)=O)CCO1	205686599	RKZXPJSZKIFRFX-JTQLQIEISA-N	280.346	-1.201	0	40	CAAB	
Cn1c(=O)c2c(ncn2[C@H]2CNCC[C@]2(C)O)n(C)c1=O	257340462	ZGFZGVHBSVBJGN-SDBXPKJASA-N	293.327	-1.281	0	40	CAAB	
O=C(CNC[C@@H]1CCOC1)N[C@@H]1CCS(=O)(=O)C1	2458628	OKCJISXUYAOVGU-VHSXEESVSA-N	276.358	-1.084	0	40	CAAB	
NCC(=O)N1CCOCCOCCOCCOCC1	3896118	YXAMQIUFHUYYJA-UHFFFAOYSA-N	276.333	-1.146	0	40	CAAB	
CS(=O)(=O)N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1	40489410	YXIUHTRDHQYYCZ-UHFFFAOYSA-N	286.313	-1.513	0	40	CAAB	
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	100030012	GSXOAOHZAIYLCY-KVQBGUIXSA-N	260.135	-3.260	0	40	CAAB	in-vitro,metabolite
O=CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)C(=O)C1	217397299	WIEQADVPQROJEN-YUMQZZPRSA-N	262.287	-2.555	0	40	CAAB	
CCN(CCO)C(=O)[C@]1(C)CN(S(C)(=O)=O)CCO1	257286076	PKBUIZKCPPCMIS-NSHDSACASA-N	294.373	-1.122	0	40	CAAB	
CC1(C)CNC(=O)[C@@H]1NS(=O)(=O)N1CCOCC1	585094114	BUTRTCHLDPVGQD-QMMMGPOBSA-N	277.346	-1.322	0	40	CAAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(N)=O	4370643	BVJHFGATNCDHHT-UHFFFAOYSA-N	290.283	-1.520	0	40	CAAB	
CCC(=O)N(C[C@@H](O)CO)[C@H]1CCS(=O)(=O)C1	217351363	OZQVWAWTBKZJKE-DTWKUNHWSA-N	265.331	-1.235	0	40	CAAB	
N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1	4531114	ZLTAXQWRKKWROR-IEECTRCBSA-N	269.297	-1.031	0	40	CAAB	
O=P(O)(O)OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	4578916	HXRNACQBNUPKDX-VANKVMQKSA-N	260.135	-3.103	0	40	CAAB	
O=C(O)C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	4887588	LTHDIZOWAIGONP-MRKVFDINSA-N	260.135	-2.347	0	40	CAAB	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)CN)C(N)=O	4992606	KIBBSDIBHULULV-ZXFLCMHBSA-N	258.322	-1.534	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@H]1O	5011205	DZKSMXWWERZQLU-TXRROPDSSA-N	295.255	-1.799	0	40	CAAB	
Nc1nc2c(ncn2COC[C@@H](O)CO)c(=O)[nH]1	6119302	YMJRISBBXAOKCD-YFKPBYRVSA-N	255.234	-1.971	0	40	CAAB	in-vitro
Cc1ccccc1OCC(=O)NC(C(N)=O)C(N)=O	12944182	ACNSONRFHGSXHF-UHFFFAOYSA-N	265.269	-1.171	0	40	CAAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(C(C)=O)CC1	12986471	KCDQEJUHBFCWGF-QMMMGPOBSA-N	256.306	-1.005	0	40	CAAB	
COCCS(=O)(=O)N1CCN(CCN)CC1	42807106	FJYIHFIHMYGPQU-UHFFFAOYSA-N	251.352	-1.461	0	40	CAAB	
COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	49053484	AJACDNCVEGIBNA-DEGSGYPDSA-N	297.271	-1.971	0	40	CAAB	
C[C@H](Cn1cccn1)NCC(=O)N1CCNC(=O)C1	72267751	JBJMWOOZVPSVGA-SNVBAGLBSA-N	265.317	-1.180	0	40	CAAB	
C[C@H]1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O	117655335	BTFXIEGOSDSOGN-OEQWSMLSSA-N	260.246	-2.387	0	40	CAAB	in-vitro
Cc1ncoc1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257217087	CXJPXJDVFPDOEZ-HTQZYQBOSA-N	289.313	-1.282	0	40	CAAB	
N[C@@H]1CO[C@H](Cn2cnc3c(O)ncnc32)[C@@H](O)[C@H]1O	1615122864	QZLDMHQYDBQSQT-MTSNSDSCSA-N	281.272	-2.020	0	40	CAAB	
CCN(CC)S(=O)(=O)N[C@H]1CN(C)C[C@H]1C(=O)NC	1848356158	FIDGQJJIDPSPDH-ZJUUUORDSA-N	292.405	-1.161	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1F	4127198	IXJSKGVGPNZCGA-UNGCPHIMSA-N	262.193	-2.713	0	40	CAAB	
COCCNC(=O)C[C@@H]1SC[C@@H](C(=O)OC)NC1=O	5031811	ZIIJRELDLUTOLZ-YUMQZZPRSA-N	290.341	-1.088	0	40	CAAB	
OCCOCCOCCNCCOCCOCCO	144169243	JXAGXOHHOAQFIK-UHFFFAOYSA-N	281.349	-1.373	0	40	CAAB	
CN(C)C(=O)N1CCC(CNC(=O)C(N)=O)CC1	390830489	LJHZDALRRPPJPR-UHFFFAOYSA-N	256.306	-1.019	0	40	CAAB	
OCc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	155886	NGFMICBWJRZIBI-ZOLYEBIHSA-N	286.280	-1.642	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	5605239	NYHBQMYGNKIUIF-BZKDHIKHSA-N	283.244	-2.687	0	40	CAAB	in-vivo
N=C1N[C@@H]2[C@H](N1)N(C=O)[C@H]1NC(N)=N[C@@H]1N2C=O	15134559	OFGLNUOVGCXFOI-KAZBKCHUSA-N	252.238	-3.733	0	40	CAAB	
Cn1cc(S(=O)(=O)N2CCNCC2)cc1C(N)=O	36378389	FKRUBMVODOFHLB-UHFFFAOYSA-N	272.330	-1.282	0	40	CAAB	
O=c1nc(N2CCCC2)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	96336465	ZFIUCFWZYKWSQR-HJQYOEGKSA-N	297.311	-1.545	0	40	CAAB	
COC(=O)[C@@H](CON)C(=O)NC(=O)[C@H](N)CON	1708927	KZVNRGHRVQFOQV-CRCLSJGQSA-N	264.238	-3.474	0	40	CAAB	
C[C@@]1(NC(=O)N(CCO)CCO)CCS(=O)(=O)C1	5677646	XIQKMUGOSGFXFN-SNVBAGLBSA-N	280.346	-1.440	0	40	CAAB	
COCC(=O)N(CC(=O)OC)[C@H]1CCS(=O)(=O)C1	32641274	CSTIYFVNXQOHOQ-QMMMGPOBSA-N	279.314	-1.179	0	40	CAAB	
O[C@@H]1O[C@H](n2ncc3c(S)ncnc32)[C@H](O)[C@H]1O	245232234	RGWACYBBDSTWJK-UVYAHXQWSA-N	270.270	-1.316	0	40	CAAB	
Cc1ncc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)cn1	585285520	FCIUPQKIFMSBRA-MXWKQRLJSA-N	267.285	-1.022	0	40	CAAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CCn2cncn2)[C@@H]1O	585285980	GOLVJIAJNRMRKI-FOGDFJRCSA-N	284.316	-1.099	0	40	CAAB	
O=C1NC(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]12)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@H]31	100815464	DRCJGCOYHLTVNR-VCIUDBLISA-N	272.260	-1.174	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](N)[C@@H](O)[C@@H]1O	257259359	KXYNODCHTRHKRL-SQEXRHODSA-N	264.289	-1.208	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1S[C@@H](CO)[C@@H](O)[C@H]1O	4822300	SIGIJBMOORTVPB-WDHZHIADSA-N	283.313	-1.263	0	40	CAAB	
Nc1nc(=O)c2c(ncn2C[C@@H](O)[C@H](O)CO)[nH]1	5117739	UMTFQVFOBKFZFN-RFZPGFLSSA-N	255.234	-2.584	0	40	CAAB	in-vitro
O=C(O)[C@@H]1COCCN1C(=O)CN1CSCC1=O	88373664	IPBAVFFUOQHGGV-ZETCQYMHSA-N	274.298	-1.169	0	40	CAAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1CCS(=O)(=O)C1	242614876	PKXUMEXGVIJIJG-RNJXMRFFSA-N	294.354	-1.636	0	40	CAAB	
CC(=O)N1CCN(Cc2nccn2C)C[C@H]1C(N)=O	257213681	CIQJIGYNGVYZPA-JTQLQIEISA-N	265.317	-1.062	0	40	CAAB	
CN(C)C[C@]1(O)CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	257222611	DTZRDOMEOITUPV-ZYHUDNBSSA-N	290.385	-1.054	0	40	CAAB	
CC(=O)NC[C@]1(O)CCN(Cc2cn(C)cn2)C[C@H]1O	2037846266	NJZCOVFBGGYAET-CHWSQXEVSA-N	282.344	-1.146	0	40	CAAB	
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H](O)[C@@H]1O	4821679	METOOOPOWVLDNT-RMBFFGPGSA-N	281.272	-1.592	0	40	CAAB	
O=S(=O)(CCO)CC(O)CS(=O)(=O)CCO	44069185	CVFXDAXIZHJZAH-UHFFFAOYSA-N	276.332	-2.839	0	40	CAAB	in-vitro
COc1cccn2c(=O)n(CC(=O)NCC(=O)O)nc12	564983819	GUFZZZPFVMNMCK-UHFFFAOYSA-N	280.240	-1.295	0	40	CAAB	
CCOC(=O)N1CCN(C(=O)c2c(N)no[n+]2[O-])CC1	1424397	HLVPSFQUWCTZKS-UHFFFAOYSA-N	285.260	-1.196	0	40	CAAB	
CN[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(S)ncnc32)[C@@H]1O	5605320	VNMSTMPUQQDWSE-MOQCAGKGSA-N	297.340	-1.046	0	40	CAAB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N	4556984	ZAYHVCMSTBRABG-YYWONIAYSA-N	257.246	-2.255	0	40	CAAB	
CC1(C)O[C@H]2[C@@H](n3cnc(N)nc3=O)O[C@H](CO)[C@H]2O1	5437876	JPOUCJFPOOJFME-XUTVFYLZSA-N	284.272	-1.370	0	40	CAAB	
CCN1CC2(C1)CN(C(=O)CCO)C[C@@H]1C[C@@H](O)CN12	514290100	SVHNNJRTGFQPHG-NWDGAFQWSA-N	283.372	-1.280	0	40	CAAB	biogenic,in-vitro
O=c1n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc2[nH]cc[n+]12	5045480	DUCZQUFMCSTEHH-NORCUCSASA-O	268.249	-2.473	0	40	CAAB	
CO[C@H]1O[C@@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	5883034	UZKGZRGNYURGOF-CJZRUXIPSA-N	258.248	-2.672	0	40	CAAB	
C[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H](O)[C@@H]1O	16926924	RSNBCGPCWSPXDC-RMBFFGPGSA-N	282.256	-1.880	0	40	CAAB	
C[C@H](O)CN1CCN(C(=O)c2ccc(=O)n(C)n2)CC1	85436799	VMVFIMIACQJEEM-JTQLQIEISA-N	280.328	-1.081	0	40	CAAB	
CC(=O)N1CCN(c2c(NCCO)c(=O)c2=O)CC1	101708627	QAMPGJPQNRMKRN-UHFFFAOYSA-N	267.285	-1.645	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(COC[C@@]516)[C@@H]2[C@@H]43	104188472	FWUYOYYYNCHIIG-RQYMLIJBSA-N	259.265	-1.034	0	40	CAAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCC(=O)O)C1	257215179	CPBQMCFMQLRUSU-SECBINFHSA-N	271.317	-1.013	0	40	CAAB	
Cn1cncc1CN1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257279759	OIBJEHGAJRGLKY-NXEZZACHSA-N	274.346	-1.486	0	40	CAAB	
O=c1nn[nH]c2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5647655	LSMBOEFDMAIXTM-HAVMAKPUSA-N	269.217	-2.874	0	40	CAAB	
CS(=O)(=O)N1CCC(C(=O)NCC(=O)O)CC1	37433632	MSDIVQLMZULFKY-UHFFFAOYSA-N	264.303	-1.141	0	40	CAAB	
CC(C)CNS(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1O	7951912	OZFHOVZIPZKRGC-SFYZADRCSA-N	271.360	-1.280	0	40	CAAB	
Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17423370	OBCXRIVPFSZZSN-FJFJXFQQSA-N	283.244	-2.687	0	40	CAAB	in-vitro
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cnc(O)nc1O	575421353	PDODRBZLKLPLFA-XINAWCOVSA-N	286.269	-1.417	0	40	CAAB	
OC[C@@H]1O[C@H](Nc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	4600908	HQAGAMCTXDPMTR-KNZXXDILSA-N	271.269	-1.396	0	40	CAAB	
CN1CCO[C@H](CNCC(=O)N2CCCC[C@@H]2C(N)=O)C1	69895665	ZXYVJMPBMPXOOS-VXGBXAGGSA-N	298.387	-1.227	0	40	CAAB	
NCC(=O)NCC(=O)N[C@H](C[C@H]1C=NC=N1)C(=O)O	100497863	OCFPWXJLIKLFJA-NKWVEPMBSA-N	269.261	-2.498	0	40	CAAB	
COCCN1[C@@H]2CN(C(C)=O)C[C@@H]2OCCS1(=O)=O	1534645846	KOFUVMDOZLNODJ-MNOVXSKESA-N	292.357	-1.106	0	40	CAAB	
C=CC(=O)N[C@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2314758	WPCNEQNPBYEKHY-POYBYMJQSA-N	283.327	-1.268	0	40	CAAB	
CN(C)c1ncnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	4964025	FUTPTXOCFCFSME-YRCUVVFSSA-N	296.287	-2.101	0	40	CAAB	
C[C@@H]1CN(S(=O)(=O)N2CCNC(=O)C2)C[C@@H](C)O1	32895516	OAHKKMQFEQNOHC-RKDXNWHRSA-N	277.346	-1.228	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N	57675648	CQKMBZHLOYVGHW-DLEYZKRASA-N	266.261	-2.014	0	40	CAAB	in-vitro
Nn1c(CN2CCOCC2)nnc1CN1CCOCC1	225148705	IMWSUZCKFKALMM-UHFFFAOYSA-N	282.348	-1.344	0	40	CAAB	
OC[C@@H](O)[C@@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	4403678	UWYXADYVSWKWAX-HTXLXMOSSA-N	286.280	-1.774	0	40	CAAB	
NC[C@H](O)[C@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1	12504767	RFLWNLAGEPXFTL-SRVKXCTJSA-N	264.285	-1.019	0	40	CAAB	in-vitro
CN(Cc1cnn(C)c1)C(=O)Cn1ccc(=O)[nH]c1=O	24477691	ROQCUKCOEMSGRI-UHFFFAOYSA-N	277.284	-1.071	0	40	CAAB	
Cn1nnc2c1ccc(=O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	226329147	OBWBCADBEBHLQC-XAWUEOSKSA-N	282.256	-2.259	0	40	CAAB	
O=C(N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O)C(F)(F)F	390822808	KIEGYFBQTMAIBQ-JGWLITMVSA-N	259.180	-1.506	0	40	CAAB	
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Cl	4536095	LOFVQBRIYOQFDZ-FJDLHZNMSA-N	277.664	-1.910	0	40	CAAB	
Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4823537	QILZVYQRHGBEAR-FULWYAMNSA-N	299.312	-1.317	0	40	CAAB	
COc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1F	4962592	QCWNERCOUADAAT-VOQBNFLRSA-N	276.220	-1.998	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	5082153	DKOBRNXETUUICC-MGCNEYSASA-N	261.190	-4.164	0	40	CAAB	
O=c1ncnc2[nH]n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc1-2	6499778	ZHSGHNBMRIOXLR-HEZDBXPZSA-N	268.229	-2.317	0	40	CAAB	
CC1(C)O[C@@H]2[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H](CO)[C@H]2O1	102968034	GFDUSNQQMOENLR-NORCUCSASA-N	284.268	-1.054	0	40	CAAB	
O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	257472444	LGQKSQQRKHFMLI-PLYGLPCGSA-N	282.245	-4.119	0	40	CAAB	
CC[C@H](C)NC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	3647768	LUBLJNNKQRFOKK-APQOSEDMSA-N	255.278	-1.109	0	40	CAAB	
OCCCC[C@@H](O)[C@@H](O)[C@](O)(CO)CCCCO	4578420	ZZAOGONWTRLGHK-IJLUTSLNSA-N	266.334	-1.243	0	40	CAAB	
CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	13550076	NIDVTARKFBZMOT-DOWZNPNQSA-N	285.256	-2.187	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	22059332	HBUBKKRHXORPQB-FTWQFJAYSA-N	285.235	-1.841	0	40	CAAB	in-vitro
NC(=O)C(NC(=O)NCc1cccnc1)C(N)=O	29315881	QYJQULUCPKMDOR-UHFFFAOYSA-N	251.246	-1.780	0	40	CAAB	
Cn1cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(C)c1=O	34353302	VUFZJLBBVTWRKA-DJLDLDEBSA-N	256.258	-1.733	0	40	CAAB	
CN(C(=O)C[C@@H]1NC(=O)NC1=O)[C@@H]1CCS(=O)(=O)C1	42813282	FBGKWXFAIPLWGS-RQJHMYQMSA-N	289.313	-1.770	0	40	CAAB	
OC[C@H]1O[C@H](Oc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	87493110	NMZWIAATAZXMRV-ZIQFBCGOSA-N	272.253	-1.429	0	40	CAAB	
Cc1nc(C)c(CC(=O)N2CCNC(=O)C2)c(=O)[nH]1	31223522	GRBXXDOVBDXXQE-UHFFFAOYSA-N	264.285	-1.112	0	40	CAAB	
OC[C@@H]1O[C@H](Nc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	3156364	HQAGAMCTXDPMTR-HGCLJGPKSA-N	271.269	-1.396	0	40	CAAB	biogenic
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1O	3978085	HZQDCMWJEBCWBR-GFRUICAKSA-N	259.218	-2.701	0	40	CAAB	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O	4513760	IBYWUFHJUDTSOC-OLNRIVSGSA-N	281.228	-1.888	0	40	CAAB	in-vitro
OC[C@@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O	4758248	MRWXACSTFXYYMV-OKJYPTKPSA-N	252.230	-1.562	0	40	CAAB	in-man
CCOC[C@@H](O)CNCCNC[C@@H](O)COCC	22947454	XLBFUPPGAMEJMM-TXEJJXNPSA-N	264.366	-1.040	0	40	CAAB	
Cn1ccnc1CN[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514289559	UYXMKXRNPOAXPD-SGMGOOAPSA-N	296.371	-1.030	0	40	CAAB	biogenic,in-vitro
Nc1nccc[n+]1CC(P(=O)(O)O)P(=O)(O)O	1893819	AMZNJJFWEKASTC-UHFFFAOYSA-O	284.125	-1.367	0	40	CAAB	
Nc1nonc1C1=NOC(c2nonc2N)=NO1	2075448	KDKCQOGAMSFYGS-UHFFFAOYSA-N	252.150	-1.313	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O	3832328	XUGWUUDOWNZAGW-VDAHYXPESA-N	263.257	-1.396	0	40	CAAB	in-vivo
O=C1C=CC(=O)N1C[C@H](O)[C@@H](O)CN1C(=O)C=CC1=O	25722718	VNJBTKQBKFMEHH-YUMQZZPRSA-N	280.236	-2.442	0	40	CAAB	
CCN[C@H]1N[C@@H](Oc2ccc(=O)[nH]n2)N[C@H](N)N1	35047120	IIVBLGWDQZZADP-HLTSFMKQSA-N	255.282	-2.650	0	40	CAAB	
Cn1nc(C(=O)N2CC(N3C(=O)CCC3=O)C2)ccc1=O	238810534	AERMENRREHQOST-UHFFFAOYSA-N	290.279	-1.246	0	40	CAAB	
Cc1ccc([C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)o1	3823551	JSWWYAITRNDLLQ-HBJDUEGVSA-N	256.210	-1.219	0	40	CAAB	
COc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1C	4958289	QQHJIFDQYYTTCF-PYHGXSLLSA-N	272.257	-1.828	0	40	CAAB	
O=Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	169682503	OLZAGZCCJJBKNZ-KVSVUVNWSA-N	284.264	-1.322	0	40	CAAB	
NCC(=O)N1CCOC[C@]2(Cc3c(N)nc(N)nc3O2)C1	257291810	QIRSSANJIKLKKX-LBPRGKRZSA-N	294.315	-1.868	0	40	CAAB	
CN(C)S(=O)(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257298475	RLULYQXMJXMMMF-NXEZZACHSA-N	263.363	-1.066	0	40	CAAB	
N[C@@H]1CO[C@H](Cn2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O	1615155905	SIGKJHSEAXRUOS-OOJXKGFFSA-N	275.236	-2.464	0	40	CAAB	
COc1ccc(C(=O)NC(C(N)=O)C(N)=O)cc1	1558597	VTNWEIDQDFEMIV-UHFFFAOYSA-N	251.242	-1.236	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N	39294072	CQKMBZHLOYVGHW-XEVJOGTHSA-N	266.261	-2.014	0	40	CAAB	
[O-][N+]1=C2CCc3c(no[n+]3[O-])[C@]2(O)C[C@H]1N1CCOCC1	19288263	QBRGVJVCSUYUOO-JQWIXIFHSA-N	296.283	-1.545	0	40	CAAB	
CN(C)S(=O)(=O)N1CCN([C@H]2CCOC2=O)CC1	32804193	COUPRZIRQHFBAA-VIFPVBQESA-N	277.346	-1.274	0	40	CAAB	
NC(=S)N/N=c1/c(O)c(O)/c1=N/NC(N)=S	104086253	SUGSRHDUZWMFHS-UVEKSMONSA-N	260.304	-2.729	0	40	CAAB	
Cn1cnn(CCC(=O)N2C[C@@H](F)C[C@@H]2CO)c1=O	329035652	YNUQLZWKHCUITQ-DTWKUNHWSA-N	272.280	-1.097	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](N)[C@H]1O	3870859	RYSMHWILUNYBFW-PDFAUVGJSA-N	294.315	-1.530	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@@H]1O	3870860	RYSMHWILUNYBFW-LUCMMUEDSA-N	294.315	-1.530	0	40	CAAB	
CN(C)c1ccc(C(=O)NC(C(N)=O)C(N)=O)cc1	12737361	DARDIONBAXALFI-UHFFFAOYSA-N	264.285	-1.178	0	40	CAAB	
C[C@H](O)C(=O)N[C@@H](CC(N)=O)C(=O)O[C@@H](C)C(=O)O	2060999867	GRUDHBLAGPVOJV-ZLUOBGJFSA-N	276.245	-2.256	0	40	CAAB	
O=C(O)/C=c1\s/c(=C\C(=O)N2CCCC2)[nH]c1=O	3768510	BMFFVXYIYNKHTF-SFECMWDFSA-N	268.294	-1.296	0	40	CAAB	
NC(=O)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5462223	CZLXPRJWKRSIMZ-HPUXTKQPSA-N	295.255	-2.463	0	40	CAAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(C(C)=O)CC1	12986469	KCDQEJUHBFCWGF-MRVPVSSYSA-N	256.306	-1.005	0	40	CAAB	
N=C1N[C@@H]2[C@H](N1)N(C=O)[C@@H]1N=C(N)N[C@@H]1N2C=O	15134557	OFGLNUOVGCXFOI-GUCUJZIJSA-N	252.238	-3.733	0	40	CAAB	
Cn1cnc(S(=O)(=O)N2CC(N3C(=O)CCC3=O)C2)c1	206954381	CGHQCRLHWJYBBV-UHFFFAOYSA-N	298.324	-1.058	0	40	CAAB	
OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C](O)[C@@H]1O	1560405352	JRYDHOCYMQPZJI-FAWMWEEZSA-N	267.221	-1.313	0	40	CAAB	
COC[C@@H]1O[C@H](OC)[C@H](NC(C)=O)[C@@H](OC)[C@@H]1O	4401937	NPPARDFVQATQFG-LXUNUROVSA-N	263.290	-1.115	0	40	CAAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OC(C)C	5381374	CSHJQINNMOQHDM-UNQZSWDGSA-N	263.290	-1.645	0	40	CAAB	
CN(C)S(=O)(=O)Nc1nnc(S(N)(=O)=O)s1	6002995	OXCKOUMFAKPIEL-UHFFFAOYSA-N	287.348	-1.596	0	40	CAAB	
CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253579695	ZYCQJYPTFJTULD-IBISWUOJSA-N	267.307	-3.615	0	40	CAAB	
Nc1nc2c(=O)[nH]c(=O)[nH]c2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	5015035	SLRMTDKYCNGPIF-VCAJRUBLSA-N	299.243	-3.393	0	40	CAAB	
Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5163021	UEHOMUNTZPIBIL-UUOKFMHZSA-N	283.244	-2.687	0	40	CAAB	in-vitro
O=c1ccc2n[nH]nc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	22066436	NEJMHPHGOOTALN-AMCGLFBUSA-N	268.229	-2.269	0	40	CAAB	
CCC(=O)N(C[C@@H](O)CO)[C@@H]1CCS(=O)(=O)C1	217351247	OZQVWAWTBKZJKE-RKDXNWHRSA-N	265.331	-1.235	0	40	CAAB	
CC(=O)N1CCC(O)(CN2CCO[C@](C)(C(N)=O)C2)CC1	257236152	HAZSQHXDCHKLDX-ZDUSSCGKSA-N	299.371	-1.064	0	40	CAAB	
CC(=O)NC(NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4722408	NLEYMEWIUAFBTA-BGZDPUMWSA-N	280.277	-3.979	0	40	CAAB	
NC(=O)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5462217	CZLXPRJWKRSIMZ-FOYZEKKQSA-N	295.255	-2.463	0	40	CAAB	
NC(=O)c1cccc([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	5811916	WIYQAQIDVXSPMY-LNFKQOIKSA-N	253.254	-1.061	0	40	CAAB	
NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccncc3)C[C@H]21	67897696	ALGJQJZFBQRRJA-NEPJUHHUSA-N	290.323	-1.022	0	40	CAAB	biogenic,in-vitro
CCOC(=O)N1CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]21	217358949	WEUSVEKWDUJVGH-RNFRBKRXSA-N	262.287	-1.260	0	40	CAAB	
CS(=O)(=O)N1CN(S(C)(=O)=O)[C@@H]2NC(=O)N[C@H]21	229931365	GEIVKZQWBYZXSX-WHFBIAKZSA-N	284.319	-2.554	0	40	CAAB	
NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O	2561015	XTQFHTHIAKKCTM-YFKPBYRVSA-N	261.234	-2.505	0	40	CAAB	
O=C(C(=O)N1CCC[C@H]1CO)N1CCC[C@H]1CO	4525190	ICDYKMVHQOLHGK-UWVGGRQHSA-N	256.302	-1.047	0	40	CAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)[nH]1	4632900	FIRDBEQIJQERSE-QTSITTDLSA-N	264.184	-1.578	0	40	CAAB	
CCOC(=O)N[C@@H]1O[C@@H](C(N)=O)[C@@H](O)[C@@H](O)[C@@H]1O	4916728	FPYAXCWXWKUKSA-USOLSPIOSA-N	264.234	-2.975	0	40	CAAB	
COCC(=O)N1C[C@@H]2COCCN2C2(CN(C)C2)C1	604381925	VQYRHTJOVKDMAS-LLVKDONJSA-N	269.345	-1.140	0	40	CAAB	biogenic,in-vitro
C[C@H](NC(=O)CNC(=O)CN)C(=O)NCC(=O)O	2561017	WOJJIRYPFAZEPF-YFKPBYRVSA-N	260.250	-3.233	0	40	CAAB	
CCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	2636638	KWYXQRCHWZXUBK-UHFFFAOYSA-N	269.257	-1.198	0	40	CAAB	
O=C(NCCCN1CC1)C(=O)NCCCN1CC1	1756784	FUEBRWONJJFRMR-UHFFFAOYSA-N	254.334	-1.370	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2c1CCCC2	5566999	JOQQLBHFZDFOSZ-WYFGTUCQSA-N	298.295	-1.973	0	40	CAAB	
Cn1cc(/C=C/C(=O)N2CCNC(=O)C2)c(=O)n(C)c1=O	22884662	BEMHSSWFNRGXAM-ONEGZZNKSA-N	292.295	-1.944	0	40	CAAB	
NS(=O)(=O)c1nnc(NC(=O)/C=C\C(=O)O)s1	55124557	MBXVRPOXAVAXEA-UPHRSURJSA-N	278.271	-1.235	0	40	CAAB	
CN[C@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4830896	ZARAVIBCBGMNJG-AGNDVQSCSA-N	280.288	-1.753	0	40	CAAB	
COc1ccc([C@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4962334	QUPNYQFCFRSKQP-LOWDOPEQSA-N	270.281	-1.004	0	40	CAAB	
Cc1c(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	4990781	CUJCOVAXFZKIAJ-ODHVRURNSA-N	272.257	-2.235	0	40	CAAB	
NC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	5086146	BLMHAOGGJQDPLX-YGWYGLMTSA-N	280.244	-2.487	0	40	CAAB	
CCOC(=O)CNC(=O)C1CN(S(C)(=O)=O)C1	70817200	FKOCXTISEKLHLS-UHFFFAOYSA-N	264.303	-1.443	0	40	CAAB	
CSc1nc2ncc([C@@H](O)[C@H](O)CO)nc2c(=O)[nH]1	5807321	YMFRSBUBUSEASS-IYSWYEEDSA-N	284.297	-1.178	0	40	CAAB	
CO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21	96085730	OVYNGSFVYRPRCG-UHTZMRCNSA-N	297.271	-2.033	0	40	CAAB	in-vitro
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	3869602	BIRSGZKFKXLSJQ-FCAWWPLPSA-N	276.134	-3.376	0	40	CAAB	endogenous,in-vitro
Cc1cn([C@H]2C[C@@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O	5700881	GBIUCZZLPALXPP-JQCXWYLXSA-N	256.258	-1.126	0	40	CAAB	
Nc1nc2c(nnn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16931806	QOVIBFFZCVPCEI-WCHFOYDZSA-N	284.232	-3.292	0	40	CAAB	
CCOC(=O)[C@H]1NC(=O)[C@H](C(=O)OCC)NC1=O	17139221	PWTPLIFAJMWEDJ-OLQVQODUSA-N	258.230	-1.904	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1	404257	YKBGVTZYEHREMT-HCWXCVPCSA-N	267.245	-1.658	0	40	CAAB	in-vitro
Cn1c(=O)c2c(nc(NC(N)=O)n2C)n(C)c1=O	1596855	ZJKYXZTXVYFJGR-UHFFFAOYSA-N	252.234	-1.539	0	40	CAAB	
N[C@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O	1635635	NAXPHWZXEXNDIW-SNVBAGLBSA-N	279.296	-1.127	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4023500	WVGPGNPCZPYCLK-UKHPNBTGSA-N	295.299	-1.496	0	40	CAAB	
O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@H](O)[C@H](O)[C@@H]1O	4100787	SOONKKMMJCQOLI-GSVPJAPCSA-N	260.286	-1.112	0	40	CAAB	
Nc1cc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1N	5462242	UTVYRLCIIIIABF-GWUQXTJUSA-N	297.271	-2.895	0	40	CAAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)N(CCO)CCO	40166965	OUHXDUAVYOXVML-VIFPVBQESA-N	280.346	-1.583	0	40	CAAB	
Cc1nc(S(=O)(=O)NCCN2CCNCC2)cn1C	50252900	GISJUOCGLXBVKC-UHFFFAOYSA-N	287.389	-1.088	0	40	CAAB	
CN(C)S(=O)(=O)N1CCO[C@@](C)(C(N)=O)C1	72379268	SUPBSPIZFULUFN-MRVPVSSYSA-N	251.308	-1.631	0	40	CAAB	
CCOC(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O	217362618	TYYNCIXWJWPTOM-SFYZADRCSA-N	267.303	-1.405	0	40	CAAB	
Nc1ncnc2c1ncn2C[C@@H](O)CN(CCO)CCO	1588044	JYQIDAFPZZVSRL-VIFPVBQESA-N	296.331	-1.944	0	40	CAAB	
CC(=O)NOC[C@@H]1NC(=O)[C@@H](CONC(C)=O)NC1=O	17141086	SGCNGWXSUANSAJ-OCAPTIKFSA-N	288.260	-2.895	0	40	CAAB	
COc1ccc(C(=O)NC(C(N)=O)C(N)=O)cc1F	24929394	ALQBAAKHOSGBCY-UHFFFAOYSA-N	269.232	-1.097	0	40	CAAB	
O=C1C=C[C@@H]2NN=N[C@@H]2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	245241219	YZGLTMFCRMXBAC-JAOJZABNSA-N	270.245	-2.511	0	40	CAAB	
NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O	1576189	GDOZQTNZPCUARW-YFKPBYRVSA-N	261.234	-2.505	0	40	CAAB	
CN(C)c1ncnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4964042	JHZKUIUDOKIAQC-TXRROPDSSA-N	296.287	-2.101	0	40	CAAB	
Cn1c(=O)c2nc(NC(N)=S)[nH]c2n(C)c1=O	104320581	OZACTWHWDSCHID-UHFFFAOYSA-N	254.275	-1.384	0	40	CAAB	
CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	253579697	ZYCQJYPTFJTULD-PFCGLBSHSA-N	267.307	-3.615	0	40	CAAB	
CCOC(=O)CNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	2491909	HNKDKHOIMFOPPW-UHFFFAOYSA-N	291.285	-1.787	0	40	CAAB	
C[C@@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@@H](O)[C@H]1O	5390011	HXTSROMHHXTVDO-ZUUUUCEUSA-N	293.283	-1.249	0	40	CAAB	
N[C@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O	5736906	ZLTAXQWRKKWROR-ZOLYEBIHSA-N	269.297	-1.031	0	40	CAAB	
CSc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1	5807319	YMFRSBUBUSEASS-VDTYLAMSSA-N	284.297	-1.178	0	40	CAAB	
CNC(=S)N(C)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	5914097	VQNZIAROMKEJLZ-MVIOUDGNSA-N	251.308	-2.634	0	40	CAAB	
CCNC(=O)CN1CCN(S(=O)(=O)N(C)C)CC1	28974413	JHKMSDYGQGOQID-UHFFFAOYSA-N	278.378	-1.454	0	40	CAAB	
CCN(C(=O)c1cn[nH]c1)[C@@H]1COC[C@@H](O)[C@H]1O	643585421	JATFCCXGVWBBBI-BBBLOLIVSA-N	255.274	-1.008	0	40	CAAB	
CC(=O)N(C(C)=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C	1666456	BIOUARHQIQNYBD-UHFFFAOYSA-N	293.283	-1.130	0	40	CAAB	
O=P(O)(O)OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	4578917	HXRNACQBNUPKDX-FSIIMWSLSA-N	260.135	-3.103	0	40	CAAB	
NS(=O)(=O)N1CCN(CC(=O)N2CCCCC2)CC1	40487900	JTAYQDNKVWFPHN-UHFFFAOYSA-N	290.389	-1.180	0	40	CAAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)N(C)C)C1	205682996	YZFRYJVLLDOQGH-SECBINFHSA-N	251.352	-1.209	0	40	CAAB	
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(C)=O)C2	514289139	INGFXEOWSUEZGE-NWDGAFQWSA-N	267.329	-1.115	0	40	CAAB	biogenic,in-vitro
C1N(c2nnn[nH]2)CN(c2nnn[nH]2)CN1c1nnn[nH]1	16138218	WNMVBGYTBRDQHB-UHFFFAOYSA-N	291.243	-3.068	0	40	CAAB	
Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=N	138587444	GFYLSDSUCHVORB-LEIICMHDSA-N	281.272	-2.139	0	40	CAAB	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1	265748	HNYHEJBDUUFDMF-UHFFFAOYSA-N	278.316	-1.288	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](F)[C@H]1O	487502	QCDAWXDDXYQEJJ-ZODYKUIJSA-N	269.236	-1.003	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1	4557082	OTDJAMXESTUWLO-HAVMAKPUSA-N	299.312	-1.317	0	40	CAAB	
Nn1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	5030573	AXUQOWQSVKIYLN-WDHZHIADSA-N	283.244	-3.082	0	40	CAAB	
OC[C@@H]1O[C@@H](n2ccc3c2ncn2ncnc32)[C@@H](O)[C@@H]1O	5640632	LOUXALRPXGPCFM-KIKITERTSA-N	291.267	-1.310	0	40	CAAB	
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	13522607	NGFMICBWJRZIBI-NAWOPXAZSA-N	286.280	-1.642	0	40	CAAB	in-vitro
O=C1[C@@H]2C=C[C@@H]([C@H]3C=C[C@@H]2N(CCO)C3=O)N1CCO	45027584	KEJQBFRNHSQKLV-WYUUTHIRSA-N	278.308	-1.249	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2CCC(=O)O	72226872	OACRDWJTTHQXMK-UHFFFAOYSA-N	253.218	-1.520	0	40	CAAB	biogenic
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)CC(C)(C)O	75138966	GOMADDXUHSDWQG-UHFFFAOYSA-N	298.343	-1.448	0	40	CAAB	
CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4822351	RYAFZRROCNNRFK-FCKMSMMTSA-N	281.272	-1.326	0	40	CAAB	
CONc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	5573667	DKECHCKZSSDTKD-DHJWIAQBSA-N	273.245	-2.172	0	40	CAAB	
O=c1[nH]cnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8628009	NNCMCLOTZNUFJG-HAVMAKPUSA-N	269.217	-2.874	0	40	CAAB	
NNCC(=O)OCCNC1=NS(=O)(=O)c2ccccc21	95470284	FPPAJIOGIPELEQ-UHFFFAOYSA-N	298.324	-1.268	0	40	CAAB	
NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	231393162	VHJIMUAZUXZDJV-PSQAKQOGSA-N	287.228	-2.749	0	40	CAAB	
CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1=O	256030664	RDAFFGGILMWUCR-BDAKNGLRSA-N	290.341	-1.775	0	40	CAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(=O)c1ccccc1	4530816	SZLLZMJNLVPHTC-HXNLIRTISA-N	297.307	-1.130	0	40	CAAB	
Nc1cc(=O)[nH]c(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	4880260	IAWBRLLEDFEHGP-MGCRHUGZSA-N	275.286	-2.117	0	40	CAAB	
COC(=O)c1ccccc1NC[C@H](O)[C@@H](O)[C@H](O)CO	4824072	PHYDBSLSWTYYTE-QJPTWQEYSA-N	285.296	-1.040	0	40	CAAB	
Nc1nc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n[nH]1	5472793	UBIGEYRFBPMMQC-YFKPBYRVSA-N	291.358	-1.218	0	40	CAAB	
O=c1[nH]cnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	8655266	MXWQXBHNBVOJRP-HAVMAKPUSA-N	269.217	-2.874	0	40	CAAB	
Cc1nn([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4877105	ZOKMYTQGKAOIFK-XAMCCFCMSA-N	273.245	-2.758	0	40	CAAB	
C[C@H](O)CN1CCN(C(=O)[C@H]2COCCO2)CC1	75602906	FSPLLIILIXRBDZ-WDEREUQCSA-N	258.318	-1.073	0	40	CAAB	
C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H]1N(C)C	84714337	PJQZKCHYXCHDQM-GHMZBOCLSA-N	294.355	-1.045	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3872575	HBUBKKRHXORPQB-PXMDKTAGSA-N	285.235	-1.841	0	40	CAAB	
Cc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4824267	IQZWKGWOBPJWMX-YRCUVVFSSA-N	281.272	-1.672	0	40	CAAB	
CC(C)NC(=O)CN1CCN([C@H]2CC(=O)NC2=O)CC1	22972293	UFSQCZWKGPANDX-JTQLQIEISA-N	282.344	-1.456	0	40	CAAB	
NCCNCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	40166378	SLLCTRPLQAQEGL-QMMMGPOBSA-N	285.391	-2.359	0	40	CAAB	
C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@@H]1N(C)C	84714335	PJQZKCHYXCHDQM-QWRGUYRKSA-N	294.355	-1.045	0	40	CAAB	
O=C1CCC(=O)N1CCOCCNC(=O)N1CCNC1=O	575619145	HJHOHAWPSRPVJQ-UHFFFAOYSA-N	298.299	-1.113	0	40	CAAB	
O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	5234422	OLZAGZCCJJBKNZ-UJPOAAIJSA-N	284.264	-1.322	0	40	CAAB	biogenic,in-vivo
NC(=O)CCN(CCCS(=O)(=O)O)CC(N)=O	5369056	ARUABSIQZCFQIN-UHFFFAOYSA-N	267.307	-2.073	0	40	CAAB	
Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49124896	OBCXRIVPFSZZSN-UUOKFMHZSA-N	283.244	-2.687	0	40	CAAB	in-vitro
O=c1nc(O)c(F)cn1[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	253622708	IXJSKGVGPNZCGA-LENIQADQSA-N	262.193	-2.301	0	40	CAAB	
N[C@@H](CCC(=O)NCCS(=O)(=O)O)C(=O)O	1530285	WGXUDTHMEITUBO-YFKPBYRVSA-N	254.264	-1.818	0	40	CAAB	endogenous,in-man
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)C2(F)F)c(=O)n1	1612235	SDUQYLNIPVEERB-JHYUDYDFSA-N	263.200	-1.289	0	40	CAAB	
CC(=O)N[C@@H](Cn1cc(C(N)=O)ccc1=N)C(=O)O	1698992	BHMBTWKVPOPALB-QMMMGPOBSA-N	266.257	-1.344	0	40	CAAB	
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)O	2047002	LIEMBEWXEZJEEZ-INEUFUBQSA-N	253.218	-1.785	0	40	CAAB	endogenous,in-man
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	4602229	RMXUFBPORJBBEZ-ONFWAAMOSA-N	288.256	-3.183	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@H](O)[C@@H]1O	5390388	XUGWUUDOWNZAGW-BWVDBABLSA-N	263.257	-1.396	0	40	CAAB	
COc1nc2c(c(=O)n1C)N[C@H]([C@H](O)[C@H](O)CO)C=N2	5941295	CAQVDIDTLSKKGR-BBVRLYRLSA-N	284.272	-2.001	0	40	CAAB	
NC(=O)CCS(=O)(=O)CCN1CCOCC1	21486555	WZDAYGQSNSEWSH-UHFFFAOYSA-N	250.320	-1.391	0	40	CAAB	
O=C(O)Cn1cc(NC(=O)Cn2cnnn2)cn1	38029783	DVJHKYMRMWODFM-UHFFFAOYSA-N	251.206	-1.407	0	40	CAAB	
O=CN(CCO)CCN[C@@H]1CCS(=O)(=O)C1	217394294	HELFIKSXWLEJON-SECBINFHSA-N	250.320	-1.786	0	40	CAAB	
COCCC(=O)N1CCN(C(C)=O)C[C@H](C(N)=O)C1	257227173	FOADONBFCYDTKW-JTQLQIEISA-N	271.317	-1.185	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	1699582	VDCSDPLTVLHWGL-UUOKFMHZSA-N	283.244	-2.687	0	40	CAAB	
CC(=O)NCN(CN(CNC(C)=O)[N+](=O)[O-])[N+](=O)[O-]	1884087	LKYQIXLWQZPSTP-UHFFFAOYSA-N	278.225	-1.882	0	40	CAAB	
Nc1c2[nH]nc([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	4830849	HZMOFMRIURBVFZ-JXZMSUHUSA-N	283.244	-2.673	0	40	CAAB	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCN	85223882	KEMMDXICCGPQBQ-VIFPVBQESA-N	261.322	-2.053	0	40	CAAB	
OC[C@@H]1O[C@H](c2ccco2)O[C@@H]([C@H](O)CO)[C@H]1O	4743021	YZNXOCVTNIERFC-VUVUWQJZSA-N	260.242	-1.231	0	40	CAAB	
COC(=O)C[C@@H](NCCN1CCOCC1)C(=O)O	19201989	WQOIRXWJUMJKLI-SECBINFHSA-N	260.290	-1.076	0	40	CAAB	
O=C(O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4013881	VXMVXDITZWJXJN-KNZXXDILSA-N	299.279	-1.403	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H]1O	4513754	IBYWUFHJUDTSOC-BKIHBWCSSA-N	281.228	-1.888	0	40	CAAB	in-vitro
NCCCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O	8651739	CZVQSYNVUHAILZ-VHSXEESVSA-N	283.332	-1.022	0	40	CAAB	endogenous,in-man
O=c1[nH]cnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	8655265	MXWQXBHNBVOJRP-PXMDKTAGSA-N	269.217	-2.874	0	40	CAAB	
O=C1NC(=O)C2=Nn3c(nc4ccccc4c3=O)C[C@]2(O)N1	13633807	PBIODQPTSSMAJW-CYBMUJFWSA-N	299.246	-1.315	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1F	15277609	IXJSKGVGPNZCGA-SKHQTKALSA-N	262.193	-2.713	0	40	CAAB	
COCCN1C(=O)CO[C@H]2CCN(CC(N)=O)CC[C@@H]21	257205331	AYNQQGYKRDSFCF-QWRGUYRKSA-N	285.344	-1.190	0	40	CAAB	
COCCN(C)S(=O)(=O)N1CC(C(=O)O)C1	309351307	MVSZVUHEJDOGIE-UHFFFAOYSA-N	252.292	-1.174	0	40	CAAB	
Cn1cnc2c1c(=O)n(CCNC(CO)CO)c(=O)n2C	518508	DYQHBARZVIKRAJ-UHFFFAOYSA-N	297.315	-2.624	0	40	CAAB	biogenic
CCOC(=O)c1cnn2c(N)c(C(N)=O)nnc12	1419239	QKBPWYXPZIUMBZ-UHFFFAOYSA-N	250.218	-1.018	0	40	CAAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)CN)C(N)=O	4992604	KIBBSDIBHULULV-BHNWBGBOSA-N	258.322	-1.534	0	40	CAAB	
CN1CCO[C@@](C)(C(=O)NCCN2CCNC2=O)C1	257249745	JJPMTVZUBOOHGU-GFCCVEGCSA-N	270.333	-1.152	0	40	CAAB	
CSC(NN)(NN)NI	306146775	ODFHCWWWJIJUJV-UHFFFAOYSA-N	263.108	-1.173	0	40	CAAB	
O=c1[nH]c(NO)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4963334	FIVISIYENNPLER-HFXAWCPLSA-N	299.243	-2.468	0	40	CAAB	
CNC(=O)N[C@@H]1[C@H](NC(=O)NC)N(C)C(=O)N1C	13427097	HLKYJMOSTKRMEO-OLQVQODUSA-N	258.282	-1.506	0	40	CAAB	
O=C(O)CNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	21953464	QEBJKTLEAKWULF-YFKPBYRVSA-N	257.289	-1.823	0	40	CAAB	
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	5162989	HDZZVAMISRMYHH-HGIWHZBTSA-N	266.257	-1.375	0	40	CAAB	biogenic
CN1CCN([C@@H]2CN(C(=O)c3cnccn3)C[C@H]2O)CC1	257233892	GRFAZQRMEMHQMH-CHWSQXEVSA-N	291.355	-1.091	0	40	CAAB	
CC(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O	5665288	KOLJNQLIZYHEAI-ZDDJMSTPSA-N	285.252	-1.264	0	40	CAAB	
Cn1c(=O)c2c(C(=O)O)cc(=O)n(C)c2n(C)c1=O	13362670	QPOKSOPWDKMKKE-UHFFFAOYSA-N	265.225	-1.366	0	40	CAAB	
CNC(=O)Cn1c(NC)nc2c1c(=O)[nH]c(=O)n2C	16839474	CQKRGWJGTCZFDI-UHFFFAOYSA-N	266.261	-1.789	0	40	CAAB	
CC(=O)O[C@H]1[C@@H](OC(C)=O)N([N+](=O)[O-])CCN1[N+](=O)[O-]	18181120	CLFNWIBDLOPWHS-OCAPTIKFSA-N	292.204	-1.234	0	40	CAAB	
CN1CCN(C(=O)C(=O)Nc2c[nH]c(=O)[nH]c2=O)CC1	20713713	YQTPOUJFXRVVRT-UHFFFAOYSA-N	281.272	-2.224	0	40	CAAB	
O=C1COC(=O)N1CCNC(=O)N1CCNC1=O	575617641	YRRRGXUBHNRRMA-UHFFFAOYSA-N	256.218	-1.300	0	40	CAAB	
CO[C@@H]1[C](O)[C@@H](CO)O[C@H]1n1cnc2c(O)nc(N)nc21	1560405219	RVIHZNRWOAYZLG-XMRAEQSQSA-N	296.263	-1.077	0	40	CAAB	
CC(=O)N[C@@H](CSC[C@@H](O)[C@H](O)CO)C(=O)O	22067325	QGRUOXFPDCTBCA-XLPZGREQSA-N	267.303	-1.977	0	40	CAAB	in-vitro
Cn1c(=O)c2c(ncn2CCN2CCNCC2)n(C)c1=O	22922253	PGAYGMHXDKWICX-UHFFFAOYSA-N	292.343	-1.661	0	40	CAAB	
CNC(=O)NC(=O)CN1CCC[C@H]1C(=O)N1CCOCC1	69417350	JGAVTEJGJUGYSP-JTQLQIEISA-N	298.343	-1.235	0	40	CAAB	
O=C1NC(=O)[C@H]2[C@H]1[C@H]1[C@H]3C=C[C@@H]([C@H]4C(=O)NC(=O)[C@H]34)[C@H]12	100815466	DRCJGCOYHLTVNR-GKYTZBSQSA-N	272.260	-1.174	0	40	CAAB	
O=C(NC[C@]1(O)CCNC[C@H]1O)c1cnccn1	257223887	DZJDBXNYXDSJJQ-MWLCHTKSSA-N	252.274	-1.708	0	40	CAAB	
NC(=O)CNC(=O)[C@@H](CO)NC(=O)OCc1ccccc1	1708467	MPZUMLYBLRYIDQ-SNVBAGLBSA-N	295.295	-1.125	0	40	CAAB	
O=C(OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)c1cccnc1	247853413	IICUHEYBBXQUBK-LVBNGFEHSA-N	285.252	-2.575	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c(NO)ncnc32)[C@@H](O)[C@@H]1O	40153	QROZCFCNYCVEDO-HUEBKHCJSA-N	283.244	-1.761	0	40	CAAB	biogenic
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1F	3871126	FHIDNBAQOFJWCA-FJDLHZNMSA-N	262.193	-2.713	0	40	CAAB	
CCOc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)s1	5492789	QBABIYUFXXOHQF-BNHYGAARSA-N	278.286	-1.685	0	40	CAAB	
CCC(CO)(CO)Nc1c(NCCN(C)C)c(=O)c1=O	101691437	HOJLCYJEGYXBBD-UHFFFAOYSA-N	285.344	-1.199	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4963895	VDCSDPLTVLHWGL-ICKFSKTQSA-N	283.244	-2.687	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	8613160	UGQMRVRMYYASKQ-XJCFNFQFSA-N	268.229	-2.269	0	40	CAAB	in-vitro
OC[C@H]1O[C@@H](N2CNc3c(Cl)ncnc32)[C@@H](O)[C@H]1O	104529981	PSTAHNPUZMOMDV-XJCFNFQFSA-N	288.691	-1.242	0	40	CAAB	
Cn1c(=O)c2c(ncn2[C@H]2C=C[C@@H](O)CO2)n(C)c1=O	4878289	VQKBHWNGQDRLQQ-HTQZYQBOSA-N	278.268	-1.120	0	40	CAAB	
Nc1nc(N)nc(COC(=O)C2=COCCO2)n1	6989666	WLZATBJQDIMVEX-UHFFFAOYSA-N	253.218	-1.033	0	40	CAAB	
COCC(=O)N(CC(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641273	CSTIYFVNXQOHOQ-MRVPVSSYSA-N	279.314	-1.179	0	40	CAAB	
CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253579698	ZYCQJYPTFJTULD-VOQCIKJUSA-N	267.307	-3.615	0	40	CAAB	
C[C@@H](NC(=O)C1(NC(=O)CN)CCCC1)C(=O)O	2036464	MKOCIEQPAQQRDS-SSDOTTSWSA-N	257.290	-1.037	0	40	CAAB	
CNCCc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cn1	4963202	OEKQERNSGNPOQB-VSSNEEPJSA-N	287.316	-2.383	0	40	CAAB	
O=c1nc(NC2CC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5496496	UTWMGUDBBDLFSP-VFRUTBLMSA-N	283.284	-1.571	0	40	CAAB	
O=S(=O)(C[C@@H]1CCOC1)N1CCN(CCO)CC1	95402848	LMJSIPCTHZXQHR-LLVKDONJSA-N	278.374	-1.037	0	40	CAAB	
CN1CCN(C(=O)Cn2cccnc2=O)C[C@@H](C(N)=O)C1	257231042	GEZCQMIKDLIWFZ-JTQLQIEISA-N	293.327	-1.881	0	40	CAAB	
O=C(O)CNC(=O)CN/C=c1\sc2ncnn2c1=O	618254493	DEQCPCMUORBBHZ-KTAJNNJTSA-N	283.269	-2.602	0	40	CAAB	
O=C(O)CNC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21	2575851	CXCKOTGRTPLISC-WDSKDSINSA-N	257.206	-2.823	0	40	CAAB	
NC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	4990799	JUWYSPSHBRXOGR-PXMDKTAGSA-N	282.260	-2.720	0	40	CAAB	in-vitro
Cc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5158669	SOTIPZUHKSPAMN-TXRROPDSSA-N	282.256	-1.960	0	40	CAAB	
O=C1NC(=O)[C@H]2[C@H]1[C@H]1C=C[C@@H]2[C@@H]2[C@H]1[C@H]1C(=O)NC(=O)[C@@H]12	5430538	DRCJGCOYHLTVNR-UGDOAIIHSA-N	272.260	-1.174	0	40	CAAB	
Cc1nc2c(c(=O)n1C)CN(C[C@]1(O)CNCCOC1)C2	77554965	OLWXJMWYLOEKRD-CQSZACIVSA-N	294.355	-1.245	0	40	CAAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O	222034240	SSKIKIHFNHSINB-QFNGTQGLSA-N	286.244	-2.441	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](CO)[C@@H]1O	4823096	KQLDDLUWUFBQHP-NJUACVTBSA-N	251.246	-1.093	0	40	CAAB	biogenic,in-vitro
NC(=O)c1c(N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4878189	LGCWEVVMUUZXHY-PXMDKTAGSA-N	258.234	-2.824	0	40	CAAB	
O=c1[nH]c(=S)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	6591382	ZLOIGESWDJYCTF-UCVXFZOQSA-N	260.271	-1.483	0	40	CAAB	in-vitro
Cn1cc(S(=O)(=O)N2CCOCC2)c(=O)n(C)c1=O	12779964	HXTJGMVJRQEWPQ-UHFFFAOYSA-N	289.313	-1.895	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)nc1N	13547847	ZAYHVCMSTBRABG-JVZYCSMKSA-N	257.246	-2.255	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@H](O)[C@H]1O	16951808	MRWXACSTFXYYMV-OORONAJNSA-N	252.230	-1.562	0	40	CAAB	endogenous,in-man
Nc1nc2c(ccn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	34187151	PFCLMNDDPTZJHQ-BWZBUEFSSA-N	266.257	-1.053	0	40	CAAB	
CC(=O)O[C@H]1[C@H](OC(C)=O)N([N+](=O)[O-])CCN1[N+](=O)[O-]	3156949	CLFNWIBDLOPWHS-YUMQZZPRSA-N	292.204	-1.234	0	40	CAAB	
CC(=O)N[C@H]1[C@H](OCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4027561	WCEWVPGGILKORR-SYLRKERUSA-N	291.344	-1.007	0	40	CAAB	biogenic
N[C@@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O	5829843	MTDHILKWIRSIHB-FPRJBGLDSA-N	259.236	-3.428	0	40	CAAB	
C[C@@]1(O)[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@H]1O	34173142	PPUDLEUZKVJXSZ-WXKLWKFWSA-N	257.246	-2.173	0	40	CAAB	biogenic
CN(C)S(=O)(=O)N1CCC(N2C(=O)CNC2=O)CC1	253400016	KJIFOWANCBIMDL-UHFFFAOYSA-N	290.345	-1.191	0	40	CAAB	
O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1	5600699	AGZXTDUDXXPCMJ-XUVCUMPTSA-N	253.276	-2.823	0	40	CAAB	
Cn1c(N)c(C(=O)CN2CCC(O)CC2)c(=O)n(C)c1=O	15352166	VDXZFMCWKUERLS-UHFFFAOYSA-N	296.327	-1.694	0	40	CAAB	
OCC(CO)N[C@@H]1C[C@@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O	43769478	FZNCGRZWXLXZSZ-HOTMZDKISA-N	267.278	-4.492	0	40	CAAB	
Nc1nc(=S)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	82130775	LTESOZAUMTUKQX-FTWQFJAYSA-N	299.312	-1.317	0	40	CAAB	
Cc1c(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	4990779	CUJCOVAXFZKIAJ-WHQQTDPMSA-N	272.257	-2.235	0	40	CAAB	
N[C@@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO	95642861	CHWLAIBBKPETPZ-FSDSQADBSA-N	251.246	-1.273	0	40	CAAB	
O=C(NC1CS(=O)(=O)C1)[C@H]1CNCC12CCOCC2	2056226214	NAVVVVHLEZOSIV-SNVBAGLBSA-N	288.369	-1.084	0	40	CAAB	
NCCCC[C@@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)O	1589378	CZVQSYNVUHAILZ-NXEZZACHSA-N	283.332	-1.022	0	40	CAAB	endogenous,in-man
Nc1c2[nH]nc([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	4830848	HZMOFMRIURBVFZ-DGRLJHMASA-N	283.244	-2.673	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(Cc2c[nH]cn2)C[C@H]1O	257257466	KPRCGAHNPRJSGH-RKDXNWHRSA-N	260.319	-1.496	0	40	CAAB	
NC(=O)CNS(=O)(=O)CC[C@H]1NC(=O)NC1=O	1584088	PZCXAWQSVLGQDY-SCSAIBSYSA-N	264.263	-3.011	0	40	CAAB	
N[C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)C(=O)O	1611159	LILPRIBNBBOTDK-UHNVWZDZSA-N	298.273	-2.364	0	40	CAAB	
O=c1nc(NC2CC2)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	16940306	UTWMGUDBBDLFSP-BBHBSTQDSA-N	283.284	-1.571	0	40	CAAB	
Cn1c(CN2C(=O)CCC2=O)cc(=O)n(C)c1=O	24746933	BKFIGGSYUZXYLY-UHFFFAOYSA-N	251.242	-1.267	0	40	CAAB	
O=C1NC(=O)[C@H]2[C@H]1[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]12	100815465	DRCJGCOYHLTVNR-GRLWESAKSA-N	272.260	-1.174	0	40	CAAB	
O=C(O)/C=C\C(=O)NCCCNC(=O)/C=C/C(=O)O	104088939	RCDMHMKCOQUIFA-VOERYJCWSA-N	270.241	-1.110	0	40	CAAB	
C[C@]1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	26404737	PPUDLEUZKVJXSZ-FDDSLVSWSA-N	257.246	-2.173	0	40	CAAB	in-vitro
CCNC(=O)CN1CCN(CC(=O)NC(=O)NCC)CC1	29669231	ZNXFJHVMTIFMMA-UHFFFAOYSA-N	299.375	-1.414	0	40	CAAB	
O=C(NCCO)[C@@H]1CN(c2cncnc2)CCO1	72382143	VXARLGHRIUPQSP-JTQLQIEISA-N	252.274	-1.210	0	40	CAAB	
COCC(=O)NC[C@]1(O)COCCN(C(=O)CCN)C1	257305772	SRLXXNRIDDXXLL-GFCCVEGCSA-N	289.332	-2.312	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4188116	PAECLWKKOWTEJJ-QYPVHALMSA-N	297.271	-2.619	0	40	CAAB	
NC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O	4990802	JUWYSPSHBRXOGR-FULWYAMNSA-N	282.260	-2.720	0	40	CAAB	in-vitro
Cc1cc(N)nc(=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4994724	LSNXXQLUOJPKHX-KDBVAPGDSA-N	257.246	-2.255	0	40	CAAB	
O=C1NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	33888076	REAFDQSBEQBZSJ-WDVGISTPSA-N	270.245	-3.378	0	40	CAAB	
COCCn1nc(C(=O)NCC(=O)OC)ccc1=O	35165177	ZJYFQIXZGGOMOW-UHFFFAOYSA-N	269.257	-1.208	0	40	CAAB	
COCC(=O)N1C[C@@H]2COCCN2C2(CNC2)C1	604381904	UUSUCZLWOYMBGM-SNVBAGLBSA-N	255.318	-1.482	0	40	CAAB	biogenic,in-vitro
CCOC(=O)N[C@@H]1[C@@H](OC)O[C@@H](CO)[C@@H](O)[C@@H]1O	4531020	CHTSPTDZDOVVKL-ABXGFROZSA-N	265.262	-1.814	0	40	CAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[nH]1	5544764	FLIVCEAGGFBUGB-XCBZGROMSA-N	289.313	-1.657	0	40	CAAB	
C[C@@H](O)CN1CCN(C(=O)[C@H]2COCCO2)CC1	75602907	FSPLLIILIXRBDZ-GHMZBOCLSA-N	258.318	-1.073	0	40	CAAB	
O=S(=O)(C[C@H]1CCOC1)N1CCN(CCO)CC1	95402849	LMJSIPCTHZXQHR-NSHDSACASA-N	278.374	-1.037	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1F	1486429	IXJSKGVGPNZCGA-MNCSTQPFSA-N	262.193	-2.713	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O	2572650	OIRDTQYFTABQOQ-ASCDQALMSA-N	267.245	-1.980	0	40	CAAB	in-vitro
CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O	77264560	ZLYACWWMGVIDKI-BBBLOLIVSA-N	290.345	-1.823	0	40	CAAB	biogenic,in-vitro
O=CNC([C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	217408196	BQMNNOUGNOODJO-ULKQDVFKSA-N	295.382	-1.030	0	40	CAAB	
O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3870268	UBORTCNDUKBEOP-HAVMAKPUSA-N	284.228	-2.563	0	40	CAAB	in-vitro
CNC(=S)N(C)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4018040	CZAXWGAIRIMUOG-WCMLQCRESA-N	281.334	-3.273	0	40	CAAB	
NC(=O)CN1CCN(C2CCOCC2)C[C@H](C(N)=O)C1	257249143	JGYYBCWEDHDHFY-SNVBAGLBSA-N	284.360	-1.630	0	40	CAAB	
CN1CCN([C@@H]2CN(C(=O)CCC(=O)O)C[C@H]2O)CC1	257292474	QLQVQSKNMWIHTR-GHMZBOCLSA-N	285.344	-1.330	0	40	CAAB	
NC(=O)CN1CCCN(S(=O)(=O)C2CC2)CC1	361378362	MTYWYOOGPFACSB-UHFFFAOYSA-N	261.347	-1.028	0	40	CAAB	
O=C(NC1CC1)[C@H]1CN(CC(=O)N2CCOCC2)CCO1	2298051646	WEZBMZXRUOJFPC-GFCCVEGCSA-N	297.355	-1.175	0	40	CAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[nH]1	5544763	FLIVCEAGGFBUGB-GXTPVXIHSA-N	289.313	-1.657	0	40	CAAB	
CN(C)CCNC(=O)C(=O)Nc1c[nH]ccc1=O	44920745	OJDPEHNLCNPZQS-UHFFFAOYSA-N	252.274	-1.009	0	40	CAAB	
CCC1(CCNC(=O)CNC(C)=O)C(=O)NC(=O)NC1=O	1752369	FSLGFOVUWFOVLF-UHFFFAOYSA-N	298.299	-1.609	0	40	CAAB	
Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)n2nnnc12	5885608	UWFUAEJIZCCNJO-BIIVOSGPSA-N	267.245	-1.765	0	40	CAAB	
O=C1NC(=O)C2(CCN(c3ccc4nnnn4n3)CC2)N1	12933679	PNQYRVRTWCOPOL-UHFFFAOYSA-N	288.271	-1.302	0	40	CAAB	
Cn1nnc2c(N3CCN(CC(N)=O)CC3)ncnc21	13533657	PAPMIPWSXIBEIO-UHFFFAOYSA-N	276.304	-1.634	0	40	CAAB	
O=S1(=O)CC[C@@H](CNC(=S)N(CCO)CCO)C1	40166963	OATJUPSRCNAQIP-VIFPVBQESA-N	296.414	-1.418	0	40	CAAB	
Nc1ncnc2c1ncn2C[C@H]1OC[C@@H](N)[C@H](O)[C@@H]1O	2037977934	YFNWLMALNRKCLH-MTSNSDSCSA-N	280.288	-2.144	0	40	CAAB	
N=C(N)NCCC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O	1575284	LQJAALCCPOTJGB-SFYZADRCSA-N	271.321	-1.347	0	40	CAAB	endogenous,in-man
N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	1731775	FYYSIASRLDJUNP-RFZPGFLSSA-N	262.218	-1.777	0	40	CAAB	endogenous,in-man
O=S(=O)(O)CCc1cccc[n+]1C[C@@H](O)CO	2296063	IVNHTARZVHWHJL-SNVBAGLBSA-O	262.307	-1.242	0	40	CAAB	
Nc1nc(=O)c2nnn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1	16931788	QLBHLFDZMJYBOX-LMVFSUKVSA-N	268.233	-2.263	0	40	CAAB	
CC(=O)N1CCN(C(=O)Cn2ccc(=O)n(C)c2=O)CC1	32645053	QDOYUBYGNIGSAH-UHFFFAOYSA-N	294.311	-1.762	0	40	CAAB	
CN(CCCNC(=O)[C@@H]1CCC(=O)N1)S(C)(=O)=O	89340342	NMJDTAFFGRRKNC-QMMMGPOBSA-N	277.346	-1.337	0	40	CAAB	
C[C@@]1(O)CN(C(=O)CCN)CC[C@H]1n1ccc(O)nc1=O	257330235	XNMNAOLDBFHMAC-NOZJJQNGSA-N	296.327	-1.178	0	40	CAAB	
CCN(CCO)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	24670905	XLYCEOOVAYRWKJ-UHFFFAOYSA-N	284.316	-1.837	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O	44127258	KHSNVBRWHNOPEI-VVULQXIFSA-N	261.274	-1.279	0	40	CAAB	in-vitro
CCS(=O)(=O)N(C)CC(=O)NCCN1CCOCC1	225959682	PRACSEXLJRUYNU-UHFFFAOYSA-N	293.389	-1.284	0	40	CAAB	
CCN[C@@H]1N[C@@H](N)N[C@@H](Oc2ccc(=O)[nH]n2)N1	26895548	IIVBLGWDQZZADP-IWSPIJDZSA-N	255.282	-2.650	0	40	CAAB	
CNC(=O)[C@H]1COC2(CN(C(=O)COC)C2)CN1C	575402891	DJPBCJZPUYLARC-SECBINFHSA-N	271.317	-1.710	0	40	CAAB	
O=C(CNC[C@H]1CCOC1)N[C@H]1CCS(=O)(=O)C1	3866501	OKCJISXUYAOVGU-ZJUUUORDSA-N	276.358	-1.084	0	40	CAAB	
COC(=O)CNC(=O)CCc1nnc(O)nc1O	5610768	GVPDXTMYSXBKBW-UHFFFAOYSA-N	256.218	-1.495	0	40	CAAB	
O=C(NCCO)[C@H]1CN(c2cncnc2)CCO1	72382144	VXARLGHRIUPQSP-SNVBAGLBSA-N	252.274	-1.210	0	40	CAAB	
O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)C(F)(F)F	5085902	ZXNYUXIMAXVSFN-FPRJBGLDSA-N	275.179	-2.535	0	40	CAAB	in-vitro
OCCCN(CCO)CCN(CCCO)CCCO	19367127	NNZHIHXNIKLVHS-UHFFFAOYSA-N	278.393	-1.270	0	40	CAAB	
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	21986088	FZNCGRZWXLXZSZ-MBXMOIHESA-N	267.278	-4.492	0	40	CAAB	in-vitro
O=C(O)CN(C(=O)Cn1ccc(=O)[nH]c1=O)C1CC1	37588796	QXDUDLOQRGYELV-UHFFFAOYSA-N	267.241	-1.388	0	40	CAAB	
CC[C@H](N)C(=O)N1CCN(S(N)(=O)=O)CC1	38101534	JKYWNZAUQVJHOD-ZETCQYMHSA-N	250.324	-1.929	0	40	CAAB	
O=C1CN(CC(=O)N[C@H]2CCc3nccn3C2)C(=O)N1	75610477	GKGJQKWUCPDNHB-QMMMGPOBSA-N	277.284	-1.134	0	40	CAAB	
NC(=O)CN1CCN(C2CCOCC2)C[C@@H](C(N)=O)C1	257249142	JGYYBCWEDHDHFY-JTQLQIEISA-N	284.360	-1.630	0	40	CAAB	
Nc1ncnc2c1nnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4707894	OAUKGFJQZRGECT-HFXAWCPLSA-N	268.233	-2.585	0	40	CAAB	
CNc1ncnc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	4963021	PKHOOEXUYPKBDG-POYYFJLXSA-N	281.272	-1.521	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13COC[C@@]53[C@H]42	104188432	ADCNXQWYHVWORN-OSPXLQHASA-N	259.265	-1.034	0	40	CAAB	
C[C@H](O)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C	4318083	ZOQJUANUSGBSTE-LURJTMIESA-N	267.289	-1.130	0	40	CAAB	
NC(=O)c1ccc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	4900212	NCAHRPOFSWUZKN-QSKNDCFUSA-N	270.241	-2.441	0	40	CAAB	
O[C@H]1[C@H](O)[C@H](n2ncc3c(S)ncnc32)O[C@H]1O	5003146	RGWACYBBDSTWJK-KTLDWYAMSA-N	270.270	-1.316	0	40	CAAB	
CC(=O)NC[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O	12603902	GEQSQDXQFFPIII-BSJXLVFVSA-N	274.317	-1.474	0	40	CAAB	biogenic,in-vitro
CCOC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	222353082	MSTPJGNXIVKVPO-RZUNNTJFSA-N	251.235	-2.468	0	40	CAAB	
C[C@@H](O)[C@@H](NC(=O)c1c[nH]c(=O)nc1N)C(=O)O	1727448	AMGXTZHMKHVLFM-NQXXGFSBSA-N	256.218	-2.084	0	40	CAAB	
O=C1NC(=S)NC(=O)C1[C@H]1CCS(=O)(=O)C1	4218889	ZZEKATLNQBNWOE-BYPYZUCNSA-N	262.312	-1.432	0	40	CAAB	
Cc1c(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	4990780	CUJCOVAXFZKIAJ-OKJYPTKPSA-N	272.257	-2.235	0	40	CAAB	
C[C@@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CCO1	24061000	LHVLFZZMQUSWHB-MRVPVSSYSA-N	296.327	-1.430	0	40	CAAB	
O=C(O)CCOc1nc(OCCC(=O)O)[nH]c(=O)n1	2525325	ZMOPDSBYBGMOCI-UHFFFAOYSA-N	273.201	-1.128	0	40	CAAB	
CCN(CC)S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1O	3066150	PCMRGBBTUZYVRV-YUMQZZPRSA-N	271.360	-1.184	0	40	CAAB	
O=C(NCCO)C(=O)NCCCN1CCOCC1	170370008	OPOKTLFNMUOOQU-UHFFFAOYSA-N	259.306	-2.067	0	40	CAAB	
Nc1c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	4018117	VYSCKHGOLQAMAT-HGOUYRHRSA-N	283.244	-2.742	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OC(C)C	5381377	CSHJQINNMOQHDM-QUARPLMYSA-N	263.290	-1.645	0	40	CAAB	
CNC(=S)NN[C@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H]1O	5510506	LVXFASFUAPXXSA-SKHQTKALSA-N	267.307	-3.614	0	40	CAAB	
C[C@H]1COCCN1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	46774043	JSYPRKJBRMHWAQ-QMMMGPOBSA-N	296.327	-1.430	0	40	CAAB	
Cn1c(=O)c2nc(CCC(=O)O)[nH]c2n(C)c1=O	1652964	RJXYOFPNOBNMOX-UHFFFAOYSA-N	252.230	-1.023	0	40	CAAB	in-vitro
C[C@@H](C(=O)NC1CC1)N1CCN(CC(N)=O)CC1	25319512	HWOFBDJXYBCUBX-VIFPVBQESA-N	254.334	-1.244	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8614390	UGQMRVRMYYASKQ-PERBPWGJSA-N	268.229	-2.269	0	40	CAAB	
CN(CC(N)=O)S(=O)(=O)c1cc(C(N)=O)n(C)c1	40528134	HMGBHUXFFTVZEL-UHFFFAOYSA-N	274.302	-1.770	0	40	CAAB	
CC(=O)N1CCN(CC(=O)N(C)C)C[C@@H](C(N)=O)C1	257229639	FYWWFVGDHJOBRY-SNVBAGLBSA-N	270.333	-1.660	0	40	CAAB	
O=C(Cn1cccnc1=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257343646	ZTWKHVCTHSTUQI-VXGBXAGGSA-N	292.339	-1.089	0	40	CAAB	
NC(=O)CN1CCO[C@H](C(=O)N2CCSCC2)C1	1888834814	YTQBCZDHEYFSHV-VIFPVBQESA-N	273.358	-1.252	0	40	CAAB	
O=C(COCC(=O)N1CCOCC1)N1CCOCC1	1042077	SJGCDXOVCJTEGX-UHFFFAOYSA-N	272.301	-1.279	0	40	CAAB	
N=C(N)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O	1557532	MDZOVMQPWWHQBB-MRVPVSSYSA-N	286.313	-1.099	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	3872479	LRPBXXZUPUBCAP-YWZCALJYSA-N	291.267	-1.310	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=S)[nH]1	4990441	LFNMJKPHDLIOKQ-BDXYJKHTSA-N	299.312	-1.317	0	40	CAAB	
NC(=O)C1=NO[C@@H](C(N)=O)[C@H]1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	5495941	FNKVTBLSYXYAJX-ZVCZYTHSSA-N	289.244	-4.191	0	40	CAAB	
Cn1cnc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)n1	1565551471	QZTYZTNIZLUUBN-DTWKUNHWSA-N	299.356	-1.079	0	40	CAAB	
C[C@H](O[C@H]1[C@H](N)[C@H](O)O[C@@H](CO)[C@@H]1O)C(=O)O	2061000428	MSFSPUZXLOGKHJ-SETWWYCQSA-N	251.235	-2.758	0	40	CAAB	
COC[C@@H]1O[C@H](OC)[C@H](NC(C)=O)[C@H](OC)[C@@H]1O	4401935	NPPARDFVQATQFG-GEVSDDDWSA-N	263.290	-1.115	0	40	CAAB	
Nc1ncnc2ncn(C[C@@H](O)CN(CCO)CCO)c12	5479202	HFYCYCHDAXGQEH-VIFPVBQESA-N	296.331	-1.944	0	40	CAAB	
CC(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	5664495	PRIOYEZNDKYFSU-IWSPIJDZSA-N	288.231	-1.113	0	40	CAAB	
[O-][N+]1=C2CCc3c(no[n+]3[O-])[C@]2(O)C[C@@H]1N1CCOCC1	100342168	QBRGVJVCSUYUOO-PWSUYJOCSA-N	296.283	-1.545	0	40	CAAB	
O[C@H]1CO[C@@H](N[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	248012295	WDQLRJPDYLYTMJ-HADWUILMSA-N	281.261	-4.546	0	40	CAAB	
O=[N+]([O-])NC1=N/C(=C2/N=C(N[N+](=O)[O-])NN2)N=N1	409415773	FELWUPKVKNRWJO-OWOJBTEDSA-N	256.142	-2.039	0	40	CAAB	
CC(C)(CO)[C@@H](O)C(=O)NCCS(=O)(=O)O	1711129	IZRUXXTXKZAGQQ-LURJTMIESA-N	255.292	-1.630	0	40	CAAB	
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCOCC1	4714137	BTAAWDRBONCNRB-UHFFFAOYSA-N	255.230	-1.406	0	40	CAAB	
O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	38276880	NBSCHQHZLSJFNQ-RDQKPOQOSA-N	260.135	-3.104	0	40	CAAB	biogenic
OC[C@H]1O[C@@H](C2SCCS2)[C@H](O)[C@@H](O)[C@@H]1O	39953619	DFHSDRXMVBNFJX-JAJWTYFOSA-N	268.356	-1.365	0	40	CAAB	
CN(CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	104228292	FYDAVDMUKWLBFX-FRRDWIJNSA-N	269.297	-1.233	0	40	CAAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N(CCO)CCO	5612943	OTWOJXMNKJNFJH-QMMMGPOBSA-N	266.319	-1.830	0	40	CAAB	
Nc1nc(=O)n([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)cc1F	1752450	XFQSDALDOVQOKO-XAMCCFCMSA-N	275.236	-2.034	0	40	CAAB	
Cn1c(COC(=O)c2nccnc2N)cc(=O)n(C)c1=O	11291496	WFUAYZHGIRQHRS-UHFFFAOYSA-N	291.267	-1.187	0	40	CAAB	
C[C@H]1CN(S(=O)(=O)N2CCNC(=O)C2)C[C@H](C)O1	36390018	OAHKKMQFEQNOHC-IUCAKERBSA-N	277.346	-1.228	0	40	CAAB	
O=C(CC[C@H]1NC(=O)NC1=O)N[C@@H]1CCS(=O)(=O)C1	53601280	UZYGEDLJBHSHFW-RNFRBKRXSA-N	289.313	-1.722	0	40	CAAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)CCN1CCOCC1	257324893	WQQPRUJANUHNBL-NEPJUHHUSA-N	298.387	-1.098	0	40	CAAB	
O=Cc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5019864	BGOFCVIGEYGEOF-CLPYTZEMSA-N	284.264	-1.322	0	40	CAAB	
CC(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	5664529	PRIOYEZNDKYFSU-HLTSFMKQSA-N	288.231	-1.113	0	40	CAAB	
O=C(NCN1CCN(CCO)CC1)c1cnccn1	22459724	OOGQUDJCKXZPFY-UHFFFAOYSA-N	265.317	-1.226	0	40	CAAB	
Cn1c(=O)ccn(CC(=O)N(CC(=O)O)C2CC2)c1=O	37588810	OEMREHRFWUCSQZ-UHFFFAOYSA-N	281.268	-1.377	0	40	CAAB	
O=C(CN1C(=O)CNC1=O)N[C@H]1CCc2nccn2C1	75572946	KMWRQOISDZOARL-QMMMGPOBSA-N	277.284	-1.134	0	40	CAAB	
NC(=S)N/N=c1\c(O)c(O)\c1=N\NC(N)=S	104086250	SUGSRHDUZWMFHS-NTXSPULPSA-N	260.304	-2.729	0	40	CAAB	
NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	16730334	IVYPWHZRAUVGNG-UHFFFAOYSA-N	283.309	-1.094	0	40	CAAB	
CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	95869789	PYUVPJPVFGNWDE-PEBGCTIMSA-N	272.257	-1.808	0	40	CAAB	
Oc1ncnc2[nH]c(=N[C@@H]3[C@H](O)O[C@H](O)[C@H](O)[C@@H]3O)[nH]c12	408723343	RUBHLKTWRMUHMG-DBHRVMCRSA-N	299.243	-3.350	0	40	CAAB	
CCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	12598698	ZPYQJWXPZQNIRI-UHFFFAOYSA-N	279.300	-1.040	0	40	CAAB	biogenic
NC(=O)[C@H]1CN(c2nnnn2-c2ccccc2)CCN1	12808295	GBVQECKUWJSBTE-SNVBAGLBSA-N	273.300	-1.074	0	40	CAAB	
Nc1ncnc2c1ncn2[C@]1(CO)OC[C@@H](O)[C@@H](O)[C@H]1O	4522730	ZBQAOPITTZCBNI-IOSLPCCCSA-N	297.271	-2.834	0	40	CAAB	
OCC(CO)N[C@@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	13828199	FZNCGRZWXLXZSZ-KGDYZURWSA-N	267.278	-4.492	0	40	CAAB	in-vitro
CN1N=C(C(=O)N2CCO[C@H](C(=O)O)C2)CCC1=O	43701684	BRCLDTOSUZFETR-QMMMGPOBSA-N	269.257	-1.093	0	40	CAAB	
CN(C)CCN1C[C@H](C(=O)N2CCC[C@@H]2C(N)=O)CC1=O	73356415	UJIGHDHJLWERBQ-GHMZBOCLSA-N	296.371	-1.127	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N	199823253	YTSYZHOQAHCJCN-DXTOWSMRSA-N	284.251	-1.875	0	40	CAAB	in-vitro
O=C1CO[C@@H]2CCN(C(=O)Cn3cccn3)C[C@@H]2N1	257253388	JYSKSUOPTXYDDA-VHSXEESVSA-N	264.285	-1.001	0	40	CAAB	
CC(=O)N[C@@H]1[C@@H](OC(C)C)O[C@@H](CO)[C@@H](O)[C@H]1O	5381370	CSHJQINNMOQHDM-HHKYUTTNSA-N	263.290	-1.645	0	40	CAAB	
Nc1nc(O)c2nnn([C@@H]3C[C@H](O)[C@H](CO)O3)c2n1	5426335	QLBHLFDZMJYBOX-YUPRTTJUSA-N	268.233	-1.850	0	40	CAAB	
CCC(=O)N1C(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21	217350846	DXTALIMHYVXUCT-SFYZADRCSA-N	276.314	-1.182	0	40	CAAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(=O)[nH]n2)CCO1	257209749	BRSPFGGPGIWKPK-GFCCVEGCSA-N	280.284	-1.253	0	40	CAAB	
CN(C(=O)CCn1ccccc1=O)[C@@H]1COC[C@@H](O)[C@H]1O	585286652	NXEGDDLKASTUFX-GYSYKLTISA-N	296.323	-1.183	0	40	CAAB	
C[C@H](NC(=O)C1(NC(=O)CN)CCCC1)C(=O)O	1719075	MKOCIEQPAQQRDS-ZETCQYMHSA-N	257.290	-1.037	0	40	CAAB	
Nc1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4783125	JVOJULURLCZUDE-YYWONIAYSA-N	267.245	-1.980	0	40	CAAB	
NCCCC(=O)N1C[C@@H](O)[C@H](n2ccc(O)nc2=O)C1	257238474	HLDNZWRHYNWLMR-RKDXNWHRSA-N	282.300	-1.568	0	40	CAAB	
OC[C@@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	1601494	LRPBXXZUPUBCAP-YLJFRXORSA-N	291.267	-1.310	0	40	CAAB	
CCOC(=O)N[C@H]1[C@@H](OCC)O[C@@H](CO)[C@@H](O)[C@H]1O	4531047	NADOSNCNAZVVED-MBXMOIHESA-N	279.289	-1.423	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](OC(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	195528663	CSHJQINNMOQHDM-NZFPMDFQSA-N	263.290	-1.645	0	40	CAAB	
CN(C)[C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@H]1O	205682504	VZOMKKRLAFKDBF-NXEZZACHSA-N	279.362	-1.830	0	40	CAAB	
CO[C@@H]1COC[C@@H](N(C)CC(=O)Nc2ccn(C)n2)[C@@H]1O	585287972	KJINUFMUYZHGPA-BREBYQMCSA-N	298.343	-0.935	0	40	CAAB	
Nc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncccc12	13410852	OANMEFBTIUXIMC-HGIWHZBTSA-N	266.257	-1.375	0	40	CAAB	
Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	44608136	JVOJULURLCZUDE-UTSKPXGSSA-N	267.245	-1.980	0	40	CAAB	in-vitro
O=C1C[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1	257485923	MQEPWBMWFIVRPS-WIPIDNFVSA-N	264.230	-2.882	0	40	CAAB	endogenous,in-man
NC(=O)C[C@@](O)(C(=O)O)[C@@H](C(N)=O)C(=O)C(=O)O	1726380	HAUQKDLROJGDIF-NHBGOVDGSA-N	262.174	-3.567	0	40	CAAB	
Nc1ncnc2c1ncn2O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	4217619	QWCJDHIDJGFBKT-KMPDEGCQSA-N	283.244	-2.724	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)o1	5975209	PWVUOVPUCZNICU-ZIYNGMLESA-N	284.228	-2.422	0	40	CAAB	in-vitro
CC(C)S(=O)(=O)NC1=NCN(C(C)(CO)CO)CN1	40387311	NFGGOAVGLIPVEE-UHFFFAOYSA-N	294.377	-1.766	0	40	CAAB	
CNC(=O)[C@H]1CN(CC(N)=O)CCN(C(C)=O)C1	205680907	YRVIEPHMTIZCGU-VIFPVBQESA-N	256.306	-2.002	0	40	CAAB	
O=C1CCC(C(=O)NCc2nnc3c(O)nccn23)=NN1	240122381	VXWROTRGTWJHOT-UHFFFAOYSA-N	289.255	-1.288	0	40	CAAB	
COc1ncnc2c1cnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5411782	QZBKCOMGHOXFAF-PRKAOEEVSA-N	282.256	-1.554	0	40	CAAB	
CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)CO	12232559	PCYJXCVNFNAIHS-LURJTMIESA-N	283.288	-2.171	0	40	CAAB	
NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	33986359	FJNVLTLMGXYGGP-NBIDRCSRSA-N	292.332	-2.578	0	40	CAAB	in-vitro
CN(C(=O)C[C@H]1NC(=O)NC1=O)[C@H]1CCS(=O)(=O)C1	42813278	FBGKWXFAIPLWGS-NKWVEPMBSA-N	289.313	-1.770	0	40	CAAB	
CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)O)C[C@@H]2O	257292335	QLAKUVAHBFSHOJ-ONGXEEELSA-N	292.357	-1.068	0	40	CAAB	
Cn1nnc(CN2CCC(CNS(C)(=O)=O)CC2)n1	329042767	DWKCBQRARGIUSZ-UHFFFAOYSA-N	288.377	-1.029	0	40	CAAB	
O=C1NC(=O)[C@](F)(n2cc(F)c(=O)[nH]c2=O)[C@H](O)N1	1639107	NLAFMRFXDRRFSK-RNHFCUEFSA-N	276.155	-2.544	0	40	CAAB	
CC[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	4275833	OULDILXOVFVVGR-XHVSLISTSA-N	277.317	-1.255	0	40	CAAB	
COC(=O)c1cc(=O)nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O2	5124821	GHWRPIWERNQUAK-DHJWIAQBSA-N	284.224	-1.959	0	40	CAAB	
CC(=O)NCC(=O)NC1CCN(S(C)(=O)=O)CC1	69391575	HJUCBOPDNPKHTP-UHFFFAOYSA-N	277.346	-1.337	0	40	CAAB	
Cn1c(N)c(C(=O)CN2CCOCC2)c(=O)n(C)c1=O	20459136	IMDKMYCBKJEUOL-UHFFFAOYSA-N	282.300	-1.819	0	40	CAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccccc1	4530819	SZLLZMJNLVPHTC-BYNIDDHOSA-N	297.307	-1.130	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)O	44608202	MNLRQHMNZILYPY-HEUYHNQISA-N	293.272	-2.580	0	40	CAAB	biogenic
O=C(CCCN1C[C@@H]1C(=O)NCCO)NCCO	3079649	HBUJUSPHWAMCKC-UCWRFOARSA-N	259.306	-2.332	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2[nH]1	4533419	CYKWATZSCQBYBA-LZQZFOIKSA-N	298.295	-1.968	0	40	CAAB	
CC(=O)Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	4534021	NIDVTARKFBZMOT-QRYDPKPESA-N	285.256	-2.187	0	40	CAAB	
CCOc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)s1	5492786	QBABIYUFXXOHQF-WNJXEPBRSA-N	278.286	-1.685	0	40	CAAB	
OC[C@@H]1O[C@H](Nc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	369110	HQAGAMCTXDPMTR-MJDLHHQISA-N	271.269	-1.396	0	40	CAAB	biogenic
CC(C)C[C@H](N)C(=O)O[C@H](N)C(=O)NCCN(C)C	1704450	XCGJJOPOEMVPSK-UWVGGRQHSA-N	274.365	-1.134	0	40	CAAB	
CO[C@H]1[C@H](CO)O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1O	4963101	UYARPHAXAJAZLU-HUEBKHCJSA-N	297.271	-2.033	0	40	CAAB	
NC(=O)c1csc([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	5430819	FVRDYQYEVDDKCR-WNJXEPBRSA-N	260.271	-1.604	0	40	CAAB	
O=C(OCC(=O)N1CCOCC1)c1cc(=O)[nH]c(=O)[nH]1	3298343	XVXAQURBJAYWAD-UHFFFAOYSA-N	283.240	-1.921	0	40	CAAB	
Cn1cnc2c1c(=O)n(C[C@H](O)CO)c(=O)n2C	221	RRBSZTYIWIHPST-LURJTMIESA-N	254.246	-2.213	0	40	CAAB	in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC[C@H]1CCCO1	62616	QNAAPEBSPDMFGA-SSDOTTSWSA-N	289.313	-1.171	0	40	CAAB	
C[C@@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@@H](O)[C@@H]1O	5390014	HXTSROMHHXTVDO-OZEWQGRDSA-N	293.283	-1.249	0	40	CAAB	
COCCN1Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC1=O	96306546	GCEOFGYQUBKNRJ-UHFFFAOYSA-N	293.283	-1.588	0	40	CAAB	
CC(=O)N1CC2(CN(CCCO)C[C@@H]3C[C@@H](O)CN32)C1	514288461	AKNDMRYCNNKFCX-QWHCGFSZSA-N	283.372	-1.280	0	40	CAAB	biogenic,in-vitro
CCN1CCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)C1=O	39329085	ZHSHILPNZJXHGF-RQJHMYQMSA-N	287.272	-1.779	0	40	CAAB	
O=c1cc2n(c(=O)[nH]1)[C@H]1O[C@@H]([C@@H](O)[C@H]1O)[C@@H]2CCO	102918203	PWMCYEQTMFUEHJ-SMWZBBHJSA-N	270.241	-2.365	0	40	CAAB	
CN(CSCCO)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4792232	PQSCCQVRQMPQGW-DOLQZWNJSA-N	285.362	-2.963	0	40	CAAB	
C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H](O)[C@@H]1O	4821682	METOOOPOWVLDNT-FYSMDQAHSA-N	281.272	-1.592	0	40	CAAB	
CO[C@@H]1[C@H](CO)O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1O	4963099	UYARPHAXAJAZLU-WDHZHIADSA-N	297.271	-2.033	0	40	CAAB	
O=C(O)/C=C/c1cn([C@@H]2OC[C@H](CO)[C@H]2O)c(=O)[nH]c1=O	15022508	OKZXFIFRXLDNKI-FPTNJOPHSA-N	298.251	-1.867	0	40	CAAB	
C[C@@]1(O)C[C@H](O)CNC[C@H]1n1cnc2c(N)nc(N)nc21	257225226	FFIYYHCBVABRRF-QRPMWFLTSA-N	293.331	-1.363	0	40	CAAB	
Nc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3873957	HDZZVAMISRMYHH-PJFCORBGSA-N	266.257	-1.375	0	40	CAAB	
Cn1c(=O)c2c(ncn2[C@@H]2CCOC2=O)n(C)c1=O	6972393	RSUOBGMVCHIHCS-ZCFIWIBFSA-N	264.241	-1.078	0	40	CAAB	
Nc1nc(=O)n([C@@H]2C[S@@](=O)[C@H](CO)O2)cc1F	77292049	DMOMZPWPIDCLMB-CRRVBNTOSA-N	263.250	-1.440	0	40	CAAB	in-vitro
OCc1ccc2c(c1)[C@]1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	201735706	BZZLHHPVJDOINX-RGDJUOJXSA-N	298.291	-1.664	0	40	CAAB	
Cc1cn([C@@H]2CN(C(=O)CCCN)C[C@H]2O)c(O)nc1=O	257340474	ZGHPPBZLONYABH-NXEZZACHSA-N	296.327	-1.260	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F	4265274	FHIDNBAQOFJWCA-UNGCPHIMSA-N	262.193	-2.713	0	40	CAAB	
O=c1nc(N2CCCC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5496462	ZFIUCFWZYKWSQR-JTLRNRKASA-N	297.311	-1.545	0	40	CAAB	
O=C(O)/C=C/C(=O)NCCNC(=O)/C=C/C(=O)O	1679042	OYNNHEMQCZQNEW-ZPUQHVIOSA-N	256.214	-1.500	0	40	CAAB	
COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	2408625	CKZYQOZPIRBWGE-UHFFFAOYSA-N	297.315	-1.136	0	40	CAAB	
O=S1(=O)C[C@H](S(=O)(=O)O)[C@@H](S(=O)(=O)O)C1	3865745	FKDJVHXYZFONOC-IMJSIDKUSA-N	280.301	-2.072	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2[nH]1	3984172	LBMJXDRTHCOBGU-GWOFURMSSA-N	268.269	-1.329	0	40	CAAB	
COC(=O)C[C@@H]1CN=C(N2CCN(C)CC2)NC1=O	22126974	UMWRQYHNNDMSHY-SECBINFHSA-N	268.317	-1.101	0	40	CAAB	
CN(C(=O)CN1CCOCC1)[C@H]1CCS(=O)(=O)C1	74693526	GJNWZNQWFSFVLR-JTQLQIEISA-N	276.358	-1.036	0	40	CAAB	
Cn1c(=O)c2ncn([C@@H]3CCC[C@@H](N)[C@H]3O)c2n(C)c1=O	257343226	ZRZNAUHHNSARCL-NQMVMOMDSA-N	293.327	-1.153	0	40	CAAB	
COCC(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514288349	ANRPNYLHIXIWEW-JBLDHEPKSA-N	274.317	-1.791	0	40	CAAB	biogenic,in-vitro
N[C@@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	5273847	MALNXHYEPCSPPU-VHSXEESVSA-N	268.269	-1.176	0	40	CAAB	endogenous,in-man
NC(=O)c1c(NC=O)ncn1[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	5539073	CSJBIIRRBWXZMB-UHTZMRCNSA-N	286.244	-2.838	0	40	CAAB	
CONc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	5573665	DKECHCKZSSDTKD-VHKYIWFCSA-N	273.245	-2.172	0	40	CAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)CO)C2	19331421	YHVMNTQNLJRCTI-HNNIRAAASA-N	286.372	-1.565	0	40	CAAB	biogenic
COc1nc(OC)nc(N2CCO[C@](C)(C(N)=O)C2)n1	257336383	YOEDQXOQJNOXRE-NSHDSACASA-N	283.288	-1.031	0	40	CAAB	
Nc1ncnc2c1ccn2[C]1O[C@H](CO)[C@@H](O)[C@H]1O	1560405200	MHAJCAYJFHCHPP-BWZBUEFSSA-N	265.249	-1.536	0	40	CAAB	
CNCCc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cn1	4963206	OEKQERNSGNPOQB-MTVMDMGHSA-N	287.316	-2.383	0	40	CAAB	
O=C1CC(=O)N([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)N1	5439335	ORKMJGCPXNATJL-FBXHKNTESA-N	260.202	-3.106	0	40	CAAB	
O=c1ccn([C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5766764	JAENUIKAWXKZRR-WTZHZCGUSA-N	274.229	-3.491	0	40	CAAB	
COC[C@@H](C)N(C)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	58210179	QPNUYFINRARAPK-MRVPVSSYSA-N	298.343	-1.184	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13COC[C@@]53[C@@H]42	104188433	ADCNXQWYHVWORN-KTAZYTIDSA-N	259.265	-1.034	0	40	CAAB	
O=S(=O)(N1CCOCC1)N1C[C@H](O)[C@]2(CCCO2)C1	257221993	DRLTUAZTAFJMAG-QWRGUYRKSA-N	292.357	-1.211	0	40	CAAB	
CO[C@@]12NC(=O)N(C)[C@]1(OC)C(=O)N(C)C(=O)N2C	339599	NDOKUOMWPDJOAX-VHSXEESVSA-N	272.261	-1.192	0	40	CAAB	
OC[C@@H]1O[C@@H](Nc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	4600907	HQAGAMCTXDPMTR-VSSNEEPJSA-N	271.269	-1.396	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4775804	PIYAXTGSPRHBFB-KQYNXXCUSA-N	267.245	-1.980	0	40	CAAB	
Nc1nc(N)c2ncn([C@H]3C[C@H](O)[C@H](CO)O3)c2n1	4877171	NOLHIMIFXOBLFF-HCWXCVPCSA-N	266.261	-1.369	0	40	CAAB	
C[C@@H](O)[C@@H]1O[C@@H](n2cnc3c(=O)nc[nH]c32)[C@@H](O)[C@H]1O	5503545	GNEUXCLUOVTONK-RMBFFGPGSA-N	282.256	-1.880	0	40	CAAB	
N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[nH]c1=O	5886534	FFQIVMIMSJNARO-MNDKRXPHSA-N	291.235	-3.386	0	40	CAAB	
CC(=O)NC[C@H]1O[C@@H](CC(=O)NC2CC2)[C@H](O)[C@@H]1O	12603904	DYJLCLWOTPHDGC-BSJXLVFVSA-N	272.301	-1.720	0	40	CAAB	biogenic,in-vitro
O=c1ccn([C@H]2O[C@@]3(CO)CO[C@H]2[C@@H]3O)c(=O)[nH]1	141887391	KNLNWXXWKDEEFW-GHCJXIJMSA-N	256.214	-2.444	0	40	CAAB	
CCOC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	254743100	MSTPJGNXIVKVPO-OZRXBMAMSA-N	251.235	-2.468	0	40	CAAB	
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	3869664	HXXFSFRBOHSIMQ-PQMKYFCFSA-N	260.135	-3.104	0	40	CAAB	endogenous,in-man
COC(=O)[C@H]1O[C@@H](SCCN)[C@@H](O)[C@@H](O)[C@H]1O	5648679	RFHOUCJSGFDVLE-MHYOJZRLSA-N	267.303	-2.341	0	40	CAAB	in-vitro
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCCN1CCOCC1	22610347	YGQHWASZESLBNP-UHFFFAOYSA-N	296.327	-1.556	0	40	CAAB	
COCC(=O)Nn1ccc2c(nnc3ncnn32)c1=O	72466654	BNARVNQONOFWLE-UHFFFAOYSA-N	275.228	-1.449	0	40	CAAB	
CC1(C)C[C@]2(CCO1)NNC(=O)[C@H]1C(=O)NNC(=O)[C@H]12	102709981	UHHCYTWNOWQKGX-LTMDPNIMSA-N	282.300	-1.658	0	40	CAAB	
CCc1c(O)c(=O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3847033	TWPCYGOMAMBJOR-IELRGYKMSA-N	271.269	-1.272	0	40	CAAB	
O=c1cc(Cl)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5662545	RQWJOPIZZSUGDC-QIJVNODQSA-N	262.649	-1.492	0	40	CAAB	
Cc1cn([C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O	5700879	GBIUCZZLPALXPP-RBXMUDONSA-N	256.258	-1.126	0	40	CAAB	
C=C(O[C@@H]1C=C(C(=O)OC)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	14948905	VTWHFQDOQSSIID-UTINFBMNSA-N	288.252	-1.746	0	40	CAAB	biogenic,in-vitro
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2nccnc12	36020269	UEXJVZRHJPPDOU-GAWUUDPSSA-N	296.239	-2.909	0	40	CAAB	biogenic,in-vitro
CN(Cc1c[nH]c(=O)[nH]c1=O)Cc1c[nH]c(=O)[nH]c1=O	95095499	CVKUZTUYEZTCFY-UHFFFAOYSA-N	279.256	-1.928	0	40	CAAB	
CC(C)CN1C(=O)C(=O)N(CC(=O)N2CCNC2=O)C1=O	9483845	KDXBRPKRRCKOLP-UHFFFAOYSA-N	296.283	-1.015	0	40	CAAB	
Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n(C)c1=O	43771827	UWLSSKRAONJGQX-BGZDPUMWSA-N	272.257	-2.762	0	40	CAAB	
OC[C@@H]1O[C@@H](n2cnc3c(NO)ncnc32)[C@H](O)[C@@H]1O	4104778	QROZCFCNYCVEDO-HGOUYRHRSA-N	283.244	-1.761	0	40	CAAB	
COc1ccc(NC(=O)C(=O)NCCNCCO)cn1	40282930	UTYHOBJGFHHCRP-UHFFFAOYSA-N	282.300	-1.273	0	40	CAAB	
O=C(O)[C@@H](CO)NCc1cnc(N2CCOCC2)nc1	218765198	RNOCHTONZATFHG-SNVBAGLBSA-N	282.300	-1.152	0	40	CAAB	
O=C(O)CNC(=O)Cn1c(=O)[nH]c2ccsc2c1=O	423029	FCUYADRZXDQXJD-UHFFFAOYSA-N	283.265	-1.048	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1N	4822882	CUTRTWYHQBIEJI-FLFPDPRGSA-N	296.287	-2.653	0	40	CAAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NCCCn1cncn1	42722260	DQMFQOXAQVFDMF-QMMMGPOBSA-N	280.288	-1.227	0	40	CAAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N[C@@H]2C1	217416311	NXTOLUUGNGIAKO-ODANAHCNSA-N	266.344	-2.490	0	40	CAAB	
O=C(CCn1cnnn1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257305299	SPIDDQNDXLMZIX-GHMZBOCLSA-N	296.331	-2.033	0	40	CAAB	
COCC(=O)NCc1cc(=O)n2c(n1)CNCCC2	306123009	ACDQFTPQARXJKI-UHFFFAOYSA-N	266.301	-1.001	0	40	CAAB	
CO[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	57416	FPUGCISOLXNPPC-OZBAJCLESA-N	281.272	-1.326	0	40	CAAB	in-man
CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1320027	VQAYFKKCNSOZKM-YRCUVVFSSA-N	281.272	-1.521	0	40	CAAB	
CN[C@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4830894	ZARAVIBCBGMNJG-ZMKMIJOCSA-N	280.288	-1.753	0	40	CAAB	
CN(C)CCCNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	13691718	BZECZKXESGRJAH-UHFFFAOYSA-N	283.288	-1.930	0	40	CAAB	
NC(=O)C[C@H](NS(=O)(=O)c1cccnc1)C(=O)O	19433320	IPCPWUPSGUCPRN-ZETCQYMHSA-N	273.270	-1.312	0	40	CAAB	
CCO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	21302803	SHIZXAHGCQABNP-AAQQEJRNSA-N	288.256	-2.488	0	40	CAAB	
N=C(N)NCC(=O)NCCCNC(=O)CNC(=N)N	257198326	ZAXOFQZABPXAMJ-UHFFFAOYSA-N	272.313	-3.425	0	40	CAAB	
COC(CNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)OC	1409289	GZHLSMKDPIZCSA-UHFFFAOYSA-N	283.288	-1.009	0	40	CAAB	
O=C(Nc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4692123	WRMWHTLOPXWIMR-DBIOUOCHSA-N	287.268	-2.233	0	40	CAAB	
CSc1cc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	4878507	GURFOMRQWBRJDP-WNXOTJQBSA-N	290.297	-2.130	0	40	CAAB	
CCOC(=O)CNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411571	XWQDRLPCHVWRHS-ZOQUXTDFSA-N	281.261	-3.898	0	40	CAAB	
NC(=O)CSc1nnc(CCn2ccc(=O)[nH]c2=O)o1	11694618	XCGVPQKBKGOGKU-UHFFFAOYSA-N	297.296	-1.260	0	40	CAAB	
CO[C@H]1[C@H](O)[C@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	34283524	YHRRPHCORALGKQ-PYHGXSLLSA-N	272.257	-1.889	0	40	CAAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC[C@H]1CCOC1	42725369	ILKAVVYXMOZXBB-MRVPVSSYSA-N	253.258	-1.311	0	40	CAAB	
O=C(O)CCn1cc(CN2CCOCC2)c(=O)[nH]c1=O	61957884	RPZLAGMJSAKBJZ-UHFFFAOYSA-N	283.284	-1.157	0	40	CAAB	
CC(=O)NCCNC(=O)CN1CCNC(=O)[C@@H]1C	69486371	PTRADTSXIWRMAF-QMMMGPOBSA-N	256.306	-1.941	0	40	CAAB	
O=C(NC[C@@H](O)Cn1ccccc1=O)c1ccc(=O)[nH]n1	96124323	ITSDQSRMUKWIGE-SECBINFHSA-N	290.279	-1.278	0	40	CAAB	
Nc1nc(O)c2nnn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	5426390	QLBHLFDZMJYBOX-WISUUJSJSA-N	268.233	-1.850	0	40	CAAB	
CN1C(=O)NC(=O)/C(=C/NCCN2CCOCC2)C1=O	106378599	VCFVGSYLGHMRPR-HJWRWDBZSA-N	282.300	-1.500	0	40	CAAB	
CCC(=O)N1C(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]21	217350669	DXTALIMHYVXUCT-YUMQZZPRSA-N	276.314	-1.182	0	40	CAAB	
CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O	2522023	CEKHQTGPIPUDAC-UHFFFAOYSA-N	266.261	-2.025	0	40	CAAB	
O=c1c2c(ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)no[n+]2[O-]	4293835	JICWZYLSTGHGRC-FULWYAMNSA-N	286.200	-3.371	0	40	CAAB	
CN[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4830892	ZARAVIBCBGMNJG-NAEKMDOESA-N	280.288	-1.753	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c(=O)[nH]1	6585360	VDOWHLFGBWKXJC-AYQXTPAHSA-N	285.235	-1.710	0	40	CAAB	
CC(C)NC(=O)CNC(=O)Cn1ccc(=O)[nH]c1=O	21710779	GGOYCEPTHIEJEV-UHFFFAOYSA-N	268.273	-1.823	0	40	CAAB	
C[C@@H](OCC(N)(CO)CO)[C@@H](O)P(=O)(O)O	96031225	OVHNAWFQRHDAMS-RITPCOANSA-N	259.195	-2.430	0	40	CAAB	in-vitro
CNC(=O)CN1CCN(C(C)=O)C[C@@H](C(N)=O)C1	205690057	OZVVKYYGUKBIHR-VIFPVBQESA-N	256.306	-2.002	0	40	CAAB	
C[n+]1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(=O)[nH]c(=O)c21	1685069	SYPRQIWERSQQNL-PERBPWGJSA-O	299.263	-3.546	0	40	CAAB	in-vitro
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	5239485	BJRNKVDFDLYUGJ-LZQZFOIKSA-N	272.253	-1.429	0	40	CAAB	
N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[nH]c1=O	5886529	FFQIVMIMSJNARO-FIJBBSBCSA-N	291.235	-3.386	0	40	CAAB	
COC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1	45385726	ZFGXLMOSPYTMSY-ZEBDFXRSSA-N	289.244	-2.963	0	40	CAAB	
CC(=O)N[C@@H]1CN(C(=O)c2cnc(N(C)C)nc2)C[C@H]1O	257216559	CVBQFNVNOGZWKC-GHMZBOCLSA-N	293.327	-1.136	0	40	CAAB	
N=C1N=C2[C@@H](N=CN2[C@H]2OC[C@H](N)[C@H]2CO)C(=O)N1	1569989266	NLZNQOOQLJJNPU-HOCYRETQSA-N	266.261	-2.546	0	40	CAAB	
NC1(CC(=O)N2CCN(S(N)(=O)=O)CC2)CCC1	94294828	PSSPDSJUUPYVHP-UHFFFAOYSA-N	276.362	-1.394	0	40	CAAB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O	96296115	GJAWFVTVUMUHJL-MXWKQRLJSA-N	294.373	-1.568	0	40	CAAB	biogenic,in-vitro
CN1CCN(C(=O)Cn2cccn2)C[C@@H](C(N)=O)C1	257213452	CHQWZPOTVLFLHW-JTQLQIEISA-N	265.317	-1.241	0	40	CAAB	
C[C@@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)CN)C(=O)O	1576020	IYMJGOPMNWSYKR-DSYKOEDSSA-N	259.262	-2.504	0	40	CAAB	
Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4018121	MIKUYHXYGGJMLM-HAVMAKPUSA-N	283.244	-2.687	0	40	CAAB	in-vitro
CO[C@H]1[C@@H](CS(=O)(=O)O)O[C@@H](O)[C@H](O)[C@H]1O	4104919	ZTQMHNRPBSFIOV-BNWJMWRWSA-N	258.248	-2.672	0	40	CAAB	biogenic,in-vitro
C[C@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O	4318075	FEJFQZZMUZWKSO-BQBZGAKWSA-N	297.315	-1.403	0	40	CAAB	
CC[C@H](N)C(=O)N(CC(=O)O)C(=O)CC[C@H](N)C(=O)O	5598951	SPLUHYDIQKURQW-BQBZGAKWSA-N	289.288	-1.644	0	40	CAAB	
NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O	604381970	XDAZYDHALCYBDP-AGACJPFCSA-N	256.302	-1.100	0	40	CAAB	biogenic,in-vitro
CC[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	1074253	OULDILXOVFVVGR-GIQDGYMXSA-N	277.317	-1.255	0	40	CAAB	
CCOC(=O)c1ncn2c(N)c(C(N)=O)nnc12	1409202	QYBZHPRPUZZACY-UHFFFAOYSA-N	250.218	-1.018	0	40	CAAB	
COC(=O)c1ccccc1NC[C@@H](O)[C@H](O)[C@H](O)CO	1703514	PHYDBSLSWTYYTE-UTUOFQBUSA-N	285.296	-1.040	0	40	CAAB	
OCCCC[C@@H](O)[C@H](O)[C@](O)(CO)CCCCO	4578413	ZZAOGONWTRLGHK-GRYCIOLGSA-N	266.334	-1.243	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	17421480	UKUBRHKAZHFGHP-UHTZMRCNSA-N	268.229	-2.269	0	40	CAAB	
CN(C)c1ncc(CN[C@@H](CC(N)=O)C(=O)O)cn1	218763321	SCGKQWJEAKBCOL-QMMMGPOBSA-N	267.289	-1.039	0	40	CAAB	
CCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4533080	CRYAIAMXDBHCTJ-LURQLKTLSA-N	251.279	-2.661	0	40	CAAB	
OC[C@@H]1O[C@@H](n2cnc3cncnc32)[C@@H](O)[C@@H]1O	4758250	MRWXACSTFXYYMV-PYHGXSLLSA-N	252.230	-1.562	0	40	CAAB	endogenous,in-man
CN(CCO)CCn1cnc2c1c(=O)n(C)c(=O)n2C	1603815	ZWLHBRYJJFJHCC-UHFFFAOYSA-N	281.316	-1.642	0	40	CAAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NCC(=O)O	4361926	CYEHGPOFDLEWQG-RQJHMYQMSA-N	280.302	-1.428	0	40	CAAB	
[O-][n+]1cc([C@H](O)[C@H](O)[C@H](O)CO)[n+]([O-])c2ccccc21	5685448	KJDFQBKCNDSZGC-GRYCIOLGSA-N	282.252	-2.146	0	40	CAAB	
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@@H]1O[S@@](=O)O	33941183	NHPYJUAQIKZWFR-UHNVWZDZSA-N	273.288	-2.021	0	40	CAAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC[C@@H]1CCOC1	42725367	ILKAVVYXMOZXBB-QMMMGPOBSA-N	253.258	-1.311	0	40	CAAB	
CN(C)Cc1c(C(=O)O)nnn1-c1nonc1N	970322	ZWFIUXTWQRVAQO-UHFFFAOYSA-N	253.222	-1.008	0	40	CAAB	
CCOC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)OCC	4692182	VYFOOXBIRRKSIH-DKXJUACHSA-N	266.246	-2.444	0	40	CAAB	
CN(C)c1ncnc2c1cnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5411776	PEMUVCPOKOKDKK-HAYRHPOISA-N	295.299	-1.496	0	40	CAAB	
Cn1c(=O)c2c(nc(CN3CCOCC3)n2C)n(C)c1=O	31647533	HTKFFOGNQOICNJ-UHFFFAOYSA-N	293.327	-1.197	0	40	CAAB	
O=c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c(=O)[nH]1	5766336	ZXUIESNWDQZRFE-CEXSNWAYSA-N	289.244	-3.725	0	40	CAAB	
CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	217348271	OPFVTNVACFXDHY-UWVGGRQHSA-N	276.358	-1.302	0	40	CAAB	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2567650	BUANFPRKJKJSRR-ACZMJKKPSA-N	288.304	-2.327	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)nc1N	2567880	ZAYHVCMSTBRABG-AZRUVXNYSA-N	257.246	-2.255	0	40	CAAB	
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1NC=O	5539061	MWNOGKUSFKSGJC-HUEBKHCJSA-N	286.244	-2.838	0	40	CAAB	
NC(=O)CN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21	67897698	KIDAOOBXGKMGMR-MNOVXSKESA-N	283.328	-1.438	0	40	CAAB	biogenic,in-vitro
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN(CCO)CCO	96838250	BHMJURYDIDRJLN-UHFFFAOYSA-N	273.245	-2.452	0	40	CAAB	
Cn1nc(NCCCN2CCOCC2)c(=O)n(C)c1=O	12988042	GOZQQAHXDBFYCF-UHFFFAOYSA-N	283.332	-1.387	0	40	CAAB	
O=C1CO[C@H]2CN(C(=O)Cn3cccn3)C[C@@H]2N1	257326297	WWRBPVIENRFEFE-IUCAKERBSA-N	250.258	-1.391	0	40	CAAB	
OC[C@@H]1O[C@H](c2[nH]nc3c(S)ncnc23)[C@@H](O)[C@@H]1O	4879873	LQKUBPCOEHEOEC-PQZFFIDOSA-N	284.297	-1.204	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4991147	PXEYMGXNOGDFOH-WOUKDFQISA-N	295.299	-1.496	0	40	CAAB	
NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	5104174	VHJIMUAZUXZDJV-UCVXFZOQSA-N	287.228	-2.749	0	40	CAAB	
CNc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[nH]nc12	5502737	JRRNRCMIBCSOIH-JIWLVABUSA-N	281.272	-1.451	0	40	CAAB	
O=c1ccn([C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5766769	JAENUIKAWXKZRR-PNPAUVJCSA-N	274.229	-3.491	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@@H]1O	6437300	RYSMHWILUNYBFW-PNFUHCLESA-N	294.315	-1.530	0	40	CAAB	biogenic
O=C(N[C@@H]1C[C@H](O)[C@@H](CO)O[C@@H]1O)C(F)(F)F	390822809	KIEGYFBQTMAIBQ-MOJAZDJTSA-N	259.180	-1.506	0	40	CAAB	
CO[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4822342	RYAFZRROCNNRFK-POYYFJLXSA-N	281.272	-1.326	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4877456	UKUBRHKAZHFGHP-KQYNXXCUSA-N	268.229	-2.269	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC(CO)(CO)CO	5201846	MIGINJSMMPIOMF-FNCVBFRFSA-N	285.293	-5.272	0	40	CAAB	
COC(=O)[C@@H]1N[C@](C)(C(=O)OC)[C@H]2C(O)=NC(=O)[C@@H]21	16941614	BGJVXQABQJFUEO-KZWZIYOCSA-N	270.241	-1.208	0	40	CAAB	
CC(C)C[C@H](NS(C)(=O)=O)C(=O)N1CCNC(=O)C1	48314578	UOBAQBXOBYLRIC-VIFPVBQESA-N	291.373	-1.091	0	40	CAAB	
O=CN([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	217409084	MRXVSZZHOFYUFD-RKDXNWHRSA-N	281.355	-1.181	0	40	CAAB	
CC1(C)C[C@@]2(CCO1)NNC(=O)[C@H]1C(=O)NNC(=O)[C@H]12	2220629	UHHCYTWNOWQKGX-KEHGIVTQSA-N	282.300	-1.658	0	40	CAAB	
CN1CCN(CCNNCCN2CCC[C@H](O)C2)CC1	19167082	PDDPLMPZTTURRY-AWEZNQCLSA-N	285.436	-1.215	0	40	CAAB	
O=C(NCCNCCO)C(=O)Nc1c[nH]ccc1=O	44903029	JSXYADGMPSWFTL-UHFFFAOYSA-N	268.273	-1.989	0	40	CAAB	
OC[C@@H](O)[C@@H]1O[C@H](OC2CCCCC2)[C@@H](O)[C@H](O)[C@@H]1O	104182623	OFBGAEXJCHDRTH-NLMKBYRWSA-N	292.328	-1.504	0	40	CAAB	
O=[n+]1c([C@H](O)[C@H](O)[C@@H](O)CO)cn(O)c2ccccc21	334157057	ZRLSDLNSFCPLAR-SDDRHHMPSA-N	283.260	-1.459	0	40	CAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	2125635	DWRXFEITVBNRMK-XQXXSGGOSA-N	258.230	-2.543	0	40	CAAB	
CN1C(N)=NC(=O)[C@@H]1[C@@]1(O)C(=O)Nc2ccccc21	6379404	OWOKLKNUVCUGKY-PRHODGIISA-N	260.253	-1.018	0	40	CAAB	
CCCN(CCO)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	40468791	VRBBFUKTEVCMJN-UHFFFAOYSA-N	298.343	-1.447	0	40	CAAB	
CN1CCN(c2c(C=O)c(=O)n(C)c(=O)n2C)CC1	44980232	HHVHHSJZPIZKQF-UHFFFAOYSA-N	266.301	-1.352	0	40	CAAB	
Nc1nc(O)c2ncn([C@@H]3C[C@H](N)[C@@H](CO)O3)c2n1	256673481	HOQBPAWPBCAUGA-JKUQZMGJSA-N	266.261	-1.279	0	40	CAAB	
CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	604381280	DMALNKYCYUUBGC-MPVQUNCYSA-N	250.291	-1.151	0	40	CAAB	biogenic,in-vitro
CN(CCO)c1nc2c(c(=O)n(C)c(=O)n2C)n1C	1081	ZGNRRVAPHPANFI-UHFFFAOYSA-N	267.289	-1.601	0	40	CAAB	biogenic,in-man
CCOC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	8401377	ROWVVEADGLXAQV-UHFFFAOYSA-N	266.257	-1.003	0	40	CAAB	
O=CNC([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	217408126	BQMNNOUGNOODJO-RKDXNWHRSA-N	295.382	-1.030	0	40	CAAB	
CCOC(=O)C1=CN(CC(N)=O)S(=O)(=O)N=C1C	1888890981	GWAOMMRFWJRIJB-UHFFFAOYSA-N	275.286	-1.060	0	40	CAAB	
CCOC(=O)NC(=O)c1cn(CCN(C)C)c(=O)[nH]c1=O	481078	MEQJDQPPIIAXGE-UHFFFAOYSA-N	298.299	-1.016	0	40	CAAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4804744	VVJYUAYZJAKGRQ-XGEHTFHBSA-N	272.257	-2.153	0	40	CAAB	
CNC(=O)CN(C)S(=O)(=O)CCCC(=O)O	37271006	KKQBVQCZKQBNPO-UHFFFAOYSA-N	252.292	-1.141	0	40	CAAB	in-vitro
CCC[C@H](O)[C@H]1OCC2=C1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O	49181950	TWDKEWYUAIMHMA-VOOBXWKVSA-N	260.286	-1.700	0	40	CAAB	biogenic,in-vitro
C[C@H]1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)NN1	62720476	PPELHFQCLMJCQT-YFKPBYRVSA-N	250.262	-1.248	0	40	CAAB	
CS(=O)(=O)N1CCC(NC(=O)[C@@H]2CNC(=O)N2)CC1	89484481	CLLOOXVCZNXLOB-QMMMGPOBSA-N	290.345	-1.792	0	40	CAAB	
CN1C=NC(N)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]21	113151254	XNCNRYHOFVYWAQ-GEHJWTASSA-N	283.288	-2.803	0	40	CAAB	in-vitro
Nn1c(S[C@@H]2CCS(=O)(=O)C2)nncc1=O	217376790	DGSYOFFQTRRLNI-RXMQYKEDSA-N	262.316	-1.369	0	40	CAAB	
C[C@H](O)C(=O)N[C@@H](CC(N)=O)C(=O)O[C@H](C)C(=O)O	2060999865	GRUDHBLAGPVOJV-JKUQZMGJSA-N	276.245	-2.256	0	40	CAAB	
CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C	89652	CMKUGKVVUUGBHJ-UHFFFAOYSA-N	251.290	-1.005	0	40	CAAB	biogenic,in-man
Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	404254	YKBGVTZYEHREMT-HSUXUTPPSA-N	267.245	-1.658	0	40	CAAB	biogenic,in-vitro
N=C1N[C@@H]2[C@H](N1)N(C=O)[C@H]1N=C(N)N[C@H]1N2C=O	19805541	OFGLNUOVGCXFOI-RJYLNQFNSA-N	252.238	-3.733	0	40	CAAB	
CC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(COS(N)(=O)=O)O1	22056143	CKFVNUZYZFRVCR-JAKMQLQISA-N	299.301	-2.194	0	40	CAAB	in-vitro
CN1CCO[C@H](CNCC(=O)N[C@@H]2CCCCNC2=O)C1	75133321	PYEHDMWYFZQAPL-VXGBXAGGSA-N	298.387	-1.309	0	40	CAAB	
CC(=O)N1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	96838252	CVHXCXQKGVNEQY-UHFFFAOYSA-N	296.283	-1.575	0	40	CAAB	
CC1(C)NC(=O)N(C[C@H](O)CN2C(=O)CCC2=O)C1=O	2289354	FJWUUYSNFMKTMG-SSDOTTSWSA-N	283.284	-1.173	0	40	CAAB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O	5665285	KOLJNQLIZYHEAI-NUGNTBJXSA-N	285.252	-1.264	0	40	CAAB	
CN(C)c1nc(N)nc(CN2CCNC(=O)C2)n1	36385392	GPBNSLJNJDUFIF-UHFFFAOYSA-N	251.294	-1.548	0	40	CAAB	
CCS(=O)(=O)N1CCN(C(=O)c2c[nH]nn2)CC1	52053135	ULSNPOKROJHJKB-UHFFFAOYSA-N	273.318	-1.088	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC(C)C	239807483	CSHJQINNMOQHDM-ORMBPQIASA-N	263.290	-1.645	0	40	CAAB	
NNc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c12	8628081	FWSAKPKPFGXNEG-DGRLJHMASA-N	282.260	-2.208	0	40	CAAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NCCNCCO	40287498	XYRINDYNEPBROJ-UHFFFAOYSA-N	283.332	-1.326	0	40	CAAB	
NC(=S)N/N=c1\c(O)c(O)\c1=N/NC(N)=S	104086254	SUGSRHDUZWMFHS-LNUNWCPQSA-N	260.304	-2.729	0	40	CAAB	
O=CN(CCOCCO)[C@H]1CCS(=O)(=O)C1	217394009	LUFVETLYVBJNNO-VIFPVBQESA-N	251.304	-1.359	0	40	CAAB	
Nc1nc(S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C]1O	1560406172	GHIRGYZGVPLEQS-IDGQQZLNSA-N	298.304	-1.148	0	40	CAAB	
NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2560992	OWOFCNWTMWOOJJ-WDSKDSINSA-N	275.261	-1.987	0	40	CAAB	endogenous,in-man
NNc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8649619	AURFZFSFOHBPNJ-PRKAOEEVSA-N	281.272	-1.672	0	40	CAAB	
O=C(O)CN1CCCNCCNCCCNCC1	68604253	HDKPQQZMQBYEHX-UHFFFAOYSA-N	258.366	-1.064	0	40	CAAB	
CCC(=O)NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	217352688	XYCMMKIFOHYXKA-SFYZADRCSA-N	250.320	-1.740	0	40	CAAB	
COCc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-]	1624229	KIHMWVGACCHTIZ-UHFFFAOYSA-N	293.279	-1.025	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1	4533422	CYKWATZSCQBYBA-JCIQBVFBSA-N	298.295	-1.968	0	40	CAAB	
CN[C@H]1[C@@H](CO)O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H]1O	4963544	HFQKBHYQKIHLKT-AGNDVQSCSA-N	281.272	-2.042	0	40	CAAB	
OC[C@@H]1O[C@H](Sc2ncc[nH]2)[C@@H](O)[C@H](O)[C@@H]1O	5545210	QMEXPYMNZUSSLU-FMGWEMOISA-N	262.287	-1.698	0	40	CAAB	
CCN1C(=O)[C@H]2NN=C(C(=O)c3cnccn3)[C@H]2C1=O	18193314	XXNIDHGVGQBYHK-APPZFPTMSA-N	273.252	-1.008	0	40	CAAB	
O=C(NCCCCCO)C(=O)NCCN1CCOCC1	170367677	GHACNGFNHLRXLU-UHFFFAOYSA-N	287.360	-1.286	0	40	CAAB	
CCOC(=O)N(C[C@@H](O)CO)[C@H]1CCS(=O)(=O)C1	217363089	LFJVZMLLSSVDLH-DTWKUNHWSA-N	281.330	-1.015	0	40	CAAB	
N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1	1549161906	QAMBPVALIXXEIT-QJPTWQEYSA-N	283.332	-1.803	0	40	CAAB	
CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	5486470	FYDAVDMUKWLBFX-JHJVBQTASA-N	269.297	-1.233	0	40	CAAB	
CO[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	33967443	YHRRPHCORALGKQ-DQUBFYRCSA-N	272.257	-1.889	0	40	CAAB	
CN(C)C[C@]1(O)CCN(C(=O)Cn2cc(CO)nn2)C1	257306297	STSNBEIOSLLHTJ-GFCCVEGCSA-N	283.332	-1.705	0	40	CAAB	
O=C1CS(=O)(=O)CN1N1CS(=O)(=O)CC1=O	1591197	NAJKGLVZHWTJAQ-UHFFFAOYSA-N	268.272	-2.670	0	40	CAAB	
CO[C@]1(C)CC[C@]2(O)C(=O)O[C@H]3[C@@H](O)CO[C@]32O1	5664143	DTVTXEVTKOUGQT-JIALBLANSA-N	260.242	-1.097	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N	57675644	CQKMBZHLOYVGHW-ZODYKUIJSA-N	266.261	-2.014	0	40	CAAB	in-vitro
OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	968056	BJRNKVDFDLYUGJ-HHHUOAJASA-N	272.253	-1.429	0	40	CAAB	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3201878	OIRDTQYFTABQOQ-PERBPWGJSA-N	267.245	-1.980	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O	4522542	JNSNEXAWGVQGPR-CLAYQIEXSA-N	297.271	-2.619	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Cl	5103280	LDCUBKKZHSYQTJ-FJDLHZNMSA-N	278.648	-2.199	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	5734772	VHHMUCUXNAQPMW-FDYHWXHSSA-N	295.295	-1.624	0	40	CAAB	
Cn1c(=O)c2c(ncn2CC(=O)NCCO)n(C)c1=O	13113407	JPMFTTNVGQLZDR-UHFFFAOYSA-N	281.272	-2.458	0	40	CAAB	
CCOCCS(=O)(=O)NC[C@@H](O)CN1CCOCC1	84802744	BQVWOSBFFHRSIY-LLVKDONJSA-N	296.389	-1.365	0	40	CAAB	
N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O	953078869	MODGHEYPCXKVMO-MTSNSDSCSA-N	257.246	-2.603	0	40	CAAB	
COc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1580812	XGHALRBUKJYKLT-HGOUYRHRSA-N	297.271	-1.971	0	40	CAAB	
Nc1nonc1C(=O)NCCCNC(=O)c1nonc1N	6013675	LYJSPRXLXZKKJZ-UHFFFAOYSA-N	296.247	-1.833	0	40	CAAB	
CC(=O)N[C@@H](CSC[C@@H](O)[C@@H](O)CO)C(=O)O	22067319	QGRUOXFPDCTBCA-BIIVOSGPSA-N	267.303	-1.977	0	40	CAAB	in-vitro
NC(=O)C(NC(=O)NCCc1cccs1)C(N)=O	29324525	SVLCHKTZOPPIES-UHFFFAOYSA-N	270.314	-1.071	0	40	CAAB	
CS(=O)(=O)N1CC[C@](O)(CN2CCOCC2)C1	205685862	YFCDXQFQFXAACC-JTQLQIEISA-N	264.347	-1.285	0	40	CAAB	
Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1=N	100514227	GFYLSDSUCHVORB-GZCUOZMLSA-N	281.272	-2.139	0	40	CAAB	
CS(=O)(=O)NCCNC(=O)c1ccc[nH]c1=O	29683536	RIHJTLHUWAUWLF-UHFFFAOYSA-N	259.287	-1.346	0	40	CAAB	
O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	85550138	GSXOAOHZAIYLCY-PBXRRBTRSA-N	260.135	-3.260	0	40	CAAB	in-vivo,metabolite
Cn1c(N)c(C(=O)[C@@H]2CCCN2)c(=O)n(C)c1=O	257316850	VHHBPDKFOKAGCW-LURJTMIESA-N	252.274	-1.399	0	40	CAAB	
NCCCOCCOCCOCCCNC(=O)CN	725239321	MJIUWBANJNMPMX-UHFFFAOYSA-N	277.365	-1.150	0	40	CAAB	
Nc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4963892	VDCSDPLTVLHWGL-BDXYJKHTSA-N	283.244	-2.687	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@@H]1O	5011206	DZKSMXWWERZQLU-YRCUVVFSSA-N	295.255	-1.799	0	40	CAAB	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=C/F)c(=O)n1	13889190	GFFXZLZWLOBBLO-HSSIHTFZSA-N	257.221	-1.071	0	40	CAAB	
NC(=O)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1	26721836	FVRDYQYEVDDKCR-JRTVQGFMSA-N	260.271	-1.604	0	40	CAAB	in-vitro
Cn1c(=O)c2c(nc(Cl)n2CCC(N)=O)n(C)c1=O	14078625	DVMXOZMQSNTARY-UHFFFAOYSA-N	285.691	-1.038	0	40	CAAB	
CN(Cc1ncc(C(=O)O)c(=O)[nH]1)S(C)(=O)=O	20134289	IBOYFVADVHYIOF-UHFFFAOYSA-N	261.259	-1.141	0	40	CAAB	
C[C@H](C(=O)NC(N)=O)N1CCN(CC(=O)NC2CC2)CC1	25318688	OPRCXWVAUVYXST-SECBINFHSA-N	297.359	-1.534	0	40	CAAB	
Nc1ncnc2c1[nH]c(=S)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4823535	QILZVYQRHGBEAR-HFXAWCPLSA-N	299.312	-1.317	0	40	CAAB	
O=c1[nH]c(NO)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1719520	FIVISIYENNPLER-FULWYAMNSA-N	299.243	-2.468	0	40	CAAB	
CN(CC(=O)NC1CC1)C(=O)CN1CCNC(=O)C1	12982421	VSUCWRVAUBJSAS-UHFFFAOYSA-N	268.317	-1.845	0	40	CAAB	
C=C(O[C@@H]1C=C(C(=O)OC)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	13413427	VTWHFQDOQSSIID-ZYUZMQFOSA-N	288.252	-1.746	0	40	CAAB	biogenic,in-vitro
COCC(=O)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O	67896160	LACQTENJRNOUKG-LURJTMIESA-N	289.219	-2.109	0	40	CAAB	biogenic,in-vitro
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13COC[C@@]53[C@@H]42	104188427	ADCNXQWYHVWORN-IZWSEADMSA-N	259.265	-1.034	0	40	CAAB	
CNC(=O)[C@@H]1CN(CC(N)=O)CCN(C(C)=O)C1	205680923	YRVIEPHMTIZCGU-SECBINFHSA-N	256.306	-2.002	0	40	CAAB	
O=c1[nH]cc(S(=O)(=O)NCc2ccncc2)c(=O)[nH]1	223283024	RXZNJINQFHGHGZ-UHFFFAOYSA-N	282.281	-1.063	0	40	CAAB	
O=C(O)c1cc(=O)n(CN2CCOCC2)c(=O)[nH]1	4114908	YPFGWZOPZGGXJW-UHFFFAOYSA-N	255.230	-1.476	0	40	CAAB	
Nc1ncnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4707892	OAUKGFJQZRGECT-HAVMAKPUSA-N	268.233	-2.585	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)C[C@@H](N)[C@H]1O	257223539	DXVNDSNKASIXPH-IXROVEORSA-N	250.262	-1.598	0	40	CAAB	
OC[C@@H]1O[C@H](n2ccc3c2ncn2ncnc32)[C@@H](O)[C@@H]1O	1568805	LOUXALRPXGPCFM-NHRVJRKFSA-N	291.267	-1.310	0	40	CAAB	
NCC(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	6512397	INLIXXRWNUKVCF-SNVBAGLBSA-N	295.295	-1.421	0	40	CAAB	
Cc1nnn(CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@@H]3SC2)n1	39385061	KTSKNAZWQDHVKV-MUWHJKNJSA-N	296.312	-1.437	0	40	CAAB	
OC[C@@H]1O[C@@H](n2cnc3c2N=CNC[C@@H]3O)C[C@H]1O	42490718	FPVKHBSQESCIEP-RYPBNFRJSA-N	268.273	-1.180	0	40	CAAB	
[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	90697708	MRUKYOQQKHNMFI-CCXZUQQUSA-N	269.217	-1.534	0	40	CAAB	
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1	113847565	FDFGNPCJMCLJQU-TURQNECASA-N	256.258	-2.334	0	40	CAAB	
O=C1NC(=O)[C@@](F)(n2cc(F)c(=O)[nH]c2=O)[C@H](O)N1	1639106	NLAFMRFXDRRFSK-NVNXEXLPSA-N	276.155	-2.544	0	40	CAAB	
CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3ncc(N)nc3=O)[C@@H]2O1	4038025	PGLNPIFNVLCNCF-ZOQUXTDFSA-N	284.272	-1.370	0	40	CAAB	biogenic
O=C(O)[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	4946402	OHKLEIJCOJXRTB-HCWXCVPCSA-N	260.177	-1.591	0	40	CAAB	
OC[C@@H]1O[C@@H](n2ccc3c(NO)ncnc32)[C@@H](O)[C@@H]1O	5049022	AESDJLQYSFFKSC-MCHASIABSA-N	282.256	-1.156	0	40	CAAB	
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	5161656	HDZZVAMISRMYHH-FBSDJGSXSA-N	266.257	-1.375	0	40	CAAB	biogenic
C[C@H](O[C@H]1[C@H](N)[C@H](O)O[C@H](CO)[C@@H]1O)C(=O)O	5706550	MSFSPUZXLOGKHJ-RBIXNHMYSA-N	251.235	-2.758	0	40	CAAB	in-vitro
CSc1nc2ncc([C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1	5807320	YMFRSBUBUSEASS-FSPLSTOPSA-N	284.297	-1.178	0	40	CAAB	
CC(C)OC[C@@H](O)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C	368006	PRPUWWCFDBDWQX-ZETCQYMHSA-N	297.315	-1.209	0	40	CAAB	
NC(=O)c1c(N)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4878191	LGCWEVVMUUZXHY-HAVMAKPUSA-N	258.234	-2.824	0	40	CAAB	
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1	21985887	SDUQYLNIPVEERB-PRMYIZFSSA-N	263.200	-1.289	0	40	CAAB	in-vitro
NC(=O)CN1CCC(NC(=O)c2nccnc2N)CC1	22897738	JNBCDBNDQCXCFL-UHFFFAOYSA-N	278.316	-1.262	0	40	CAAB	
O=C1O[C@H]([C@H](O)CO)C(O)=C1OP(=O)(O)O	100194923	MIJPAVRNWPDMOR-VVJJHMBFSA-N	256.103	-1.856	0	40	CAAB	in-vitro
CC(C)[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	3156383	IBIDRSSEHFLGSD-SFYZADRCSA-N	273.337	-1.198	0	40	CAAB	endogenous,in-vitro
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](N)[C@@H]1O	3870861	RYSMHWILUNYBFW-VDTLEJJOSA-N	294.315	-1.530	0	40	CAAB	
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1O	67665203	HZQDCMWJEBCWBR-FTWQFJAYSA-N	259.218	-2.701	0	40	CAAB	in-vitro
O=C1c2ccccc2[C@@]2(O)Nc3[nH]c(=O)[nH]c(=O)c3[C@]12O	351016	SHOWDRCJBCGVQW-STQMWFEESA-N	287.231	-1.282	0	40	CAAB	
CN(CC(=O)N[C@H]1CCCCNC1=O)S(C)(=O)=O	42479363	GMJUHGJPPJVDAQ-QMMMGPOBSA-N	277.346	-1.337	0	40	CAAB	
C[C@H](O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238781032	QAHVAJIBDPNFCD-CTPKJSQQSA-N	266.290	-2.038	0	40	CAAB	biogenic,in-vitro
Cc1cn([C@H]2C[C@H](CN)[C@H](O)[C@H]2O)c(O)nc1=O	257218285	DCNSVOCUYGRSQU-XGEHTFHBSA-N	255.274	-1.501	0	40	CAAB	
NNc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[nH]nc12	8628084	FWSAKPKPFGXNEG-ZQLUKILPSA-N	282.260	-2.208	0	40	CAAB	
CCC[C@@H](O)[C@H]1OCC2=C1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O	49181952	TWDKEWYUAIMHMA-GAYJPSRBSA-N	260.286	-1.700	0	40	CAAB	biogenic,in-vitro
CCC[C@@H](O)[C@@H]1OCC2=C1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O	49181958	TWDKEWYUAIMHMA-MOFVUOPKSA-N	260.286	-1.700	0	40	CAAB	biogenic,in-vitro
NS(=O)(=O)CCNC(=O)c1cc2c([nH]c1=O)CCC2	89764881	XUTKHDPCHWUTEE-UHFFFAOYSA-N	285.325	-1.118	0	40	CAAB	
CCOC(=O)NCCN[C@H]1CS(=O)(=O)C[C@@H]1O	217364588	IZHBPYWCYZJECT-YUMQZZPRSA-N	266.319	-1.520	0	40	CAAB	
CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	541050	XBCZRBKCJGFQNE-UHFFFAOYSA-N	253.262	-1.518	0	40	CAAB	
CO[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	34283522	YHRRPHCORALGKQ-OKJYPTKPSA-N	272.257	-1.889	0	40	CAAB	
Cn1cnc(S(=O)(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)c1	257310935	UHGCFLYFHSJTEY-YUMQZZPRSA-N	286.313	-1.692	0	40	CAAB	
CC(=O)NC[C@]1(O)CCN(C(=O)c2ccnnc2)C[C@H]1O	257315848	VCZRIMUOMIQISW-DGCLKSJQSA-N	294.311	-1.449	0	40	CAAB	
Cn1nnc2c1ccc(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3852655	OBWBCADBEBHLQC-QSKNDCFUSA-N	282.256	-2.259	0	40	CAAB	
CNC(=O)N[C@@H]1[C@@H](NC(=O)NC)N(C)C(=O)N1C	4186717	HLKYJMOSTKRMEO-WDSKDSINSA-N	258.282	-1.506	0	40	CAAB	
CC(=O)c1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4771419	NXVNRWIFHDPANC-XHNCKOQMSA-N	270.241	-1.620	0	40	CAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2CC(N)=O	4891485	ZGJCCAQZUNQFNJ-UHFFFAOYSA-N	299.312	-2.007	0	40	CAAB	
[O-][n+]1cc([C@@H](O)[C@@H](O)[C@H](O)CO)[n+]([O-])c2ccccc21	5685451	KJDFQBKCNDSZGC-UTUOFQBUSA-N	282.252	-2.146	0	40	CAAB	
CS(=O)(=O)N1CCN(C(=O)COCC(=O)O)CC1	17008222	WWFSBBDXFCZTQY-UHFFFAOYSA-N	280.302	-1.809	0	40	CAAB	
O=c1nc(N2CCCC2)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17139262	ZFIUCFWZYKWSQR-KXGXSXBTSA-N	297.311	-1.545	0	40	CAAB	
NNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	55392739	DGKZTAGCCXJUAT-WDHZHIADSA-N	282.260	-2.277	0	40	CAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C1SCCS1	103350034	LOVIILREBFKRIA-AXMZGBSTSA-N	256.345	-1.772	0	40	CAAB	
C[n+]1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	12371990	OGHAROSJZRTIOK-FCIPNVEPSA-O	298.279	-3.257	0	40	CAAB	in-vivo
CN1C(=O)[C@@H]2NC(N3CCNCC3)=N[C@H]2N(C)C1=O	17043860	SMEIQGHUCPOYCH-SFYZADRCSA-N	266.305	-1.931	0	40	CAAB	
C[n+]1c(N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	34255909	RDPUKVRQKWBSPK-ZOQUXTDFSA-O	258.254	-3.134	0	40	CAAB	
O=C(O)[C@H](CO)NCc1cnc(N2CCOCC2)nc1	218765231	RNOCHTONZATFHG-JTQLQIEISA-N	282.300	-1.152	0	40	CAAB	
C[C@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O	4318073	FEJFQZZMUZWKSO-NKWVEPMBSA-N	297.315	-1.403	0	40	CAAB	
CNC(=S)NN[C@]1(CO)O[C@@H](CO)[C@@H](O)[C@H]1O	5510505	LVXFASFUAPXXSA-LENIQADQSA-N	267.307	-3.614	0	40	CAAB	
C[C@@H]1COCCN1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	46774040	JSYPRKJBRMHWAQ-MRVPVSSYSA-N	296.327	-1.430	0	40	CAAB	
O=C1CC[C@@H](N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C(=O)N1	104157192	HEGYGRPHQUGLAX-CTNSIQBBSA-N	278.264	-1.046	0	40	CAAB	
O=C1CN([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)NC1=O	104395201	MOSMSZLADBRURI-SKHQTKALSA-N	260.202	-3.454	0	40	CAAB	
NC(=O)CN1CCO[C@H](C(=O)N2CCOCC2)C1	1889102328	RCYSNEIWYIOOEP-VIFPVBQESA-N	257.290	-1.969	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc12	1700830	JUUDMKQEVVDVGD-BTQIBKBOSA-N	294.263	-1.699	0	40	CAAB	
CN1CCN(C(=O)C(=O)N2CCN(C)CC2)CC1	2312436	VNSSOUAJGZGYBT-UHFFFAOYSA-N	254.334	-1.466	0	40	CAAB	
NC(=O)c1cc(C(C(N)=O)C(N)=O)cc(C(N)=O)n1	3844217	WGCDETRNVPBSFG-UHFFFAOYSA-N	265.229	-2.666	0	40	CAAB	
O=C(CCC(=O)N(CCO)CCO)N(CCO)CCO	4769568	ZINMENZJEQITHA-UHFFFAOYSA-N	292.332	-2.607	0	40	CAAB	
O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F	5085904	ZXNYUXIMAXVSFN-AIECOIEWSA-N	275.179	-2.535	0	40	CAAB	in-vitro
Cn1nnc2c1ccc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	103219498	OBWBCADBEBHLQC-PNHWDRBUSA-N	282.256	-2.259	0	40	CAAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O	222034180	SSKIKIHFNHSINB-DHCFDGJBSA-N	286.244	-2.441	0	40	CAAB	
CCCOC(=S)N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	222353912	NMCPBQUOPSPCMI-DKXJUACHSA-N	251.304	-1.274	0	40	CAAB	
N[C@H]1[C@@H](N2C=N[C@H]3C(=O)NC(=O)N=C32)O[C@@H](CO)[C@@H]1O	1569989257	CBLBFVUOGPBHNZ-AVSSIOMCSA-N	283.244	-3.247	0	40	CAAB	
CO[C@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4822346	RYAFZRROCNNRFK-YRCUVVFSSA-N	281.272	-1.326	0	40	CAAB	
Nc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c[nH]c12	5486608	KEHFJRVBOUROMM-CTIUBKRGSA-N	266.257	-1.306	0	40	CAAB	
CN1CCO[C@@H](CNCC(=O)N[C@@H]2CCCCNC2=O)C1	75133323	PYEHDMWYFZQAPL-NWDGAFQWSA-N	298.387	-1.309	0	40	CAAB	
CO[C@@H]1COC[C@@H](CNC(=O)CN2CCOCC2)[C@@H]1O	585283613	CDWJLIRLJWTESD-WZRBSPASSA-N	288.344	-1.543	0	40	CAAB	
Cn1cc(C(=O)NCCOCCN2C(=O)CCC2=O)nn1	1565522469	QZZMVACUSSNJRE-UHFFFAOYSA-N	295.299	-1.290	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	402859	VGONTNSXDCQUGY-DSYKOEDSSA-N	252.230	-1.240	0	40	CAAB	biogenic,in-vitro
Nc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4762498	WDFZMOBYISXVSY-VSSNEEPJSA-N	271.269	-1.553	0	40	CAAB	
CNC(=S)N(C)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	3148516	CZAXWGAIRIMUOG-FMGWEMOISA-N	281.334	-3.273	0	40	CAAB	
CCN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	206582500	ZDIDYRRTNXYAFO-UHFFFAOYSA-N	282.300	-1.101	0	40	CAAB	
O=C1NC(=O)[C@@](F)(n2cc(F)c(=O)[nH]c2=O)[C@@H](O)N1	1639104	NLAFMRFXDRRFSK-VHWMUFPASA-N	276.155	-2.544	0	40	CAAB	
NS(=O)(=O)NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2	4666685	QHZQZBUFBRMQIN-WNJXEPBRSA-N	260.271	-1.171	0	40	CAAB	
Nc1ncnc2c1nc(N)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4823726	DVGWFQILDUEEGX-PXMDKTAGSA-N	282.260	-2.398	0	40	CAAB	
Cc1cc(N)nc(=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4994723	LSNXXQLUOJPKHX-HKVUECMASA-N	257.246	-2.255	0	40	CAAB	
OC[C@@H](O)[C@H](CO)N1CCNCCNCCNCC1	39002055	NXHUAYWRBFCZOA-NWDGAFQWSA-N	276.381	-3.215	0	40	CAAB	
CC(C)(C)c1nnc(N[C@@H](CC(=O)O)C(=O)O)n(N)c1=O	226822844	OQXYPXHNPKKRCB-YFKPBYRVSA-N	299.287	-1.011	0	40	CAAB	
N[C@@H]1CC[C@@H](n2cc(F)c(O)nc2=O)[C@H](O)[C@@H]1O	257212346	CCZMLHJZROWLAM-XUTVFYLZSA-N	259.237	-1.528	0	40	CAAB	
Cn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C	180693	JGDURCKNUZFFTP-UHFFFAOYSA-N	269.286	-1.462	0	40	CAAB	
CC[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	4275830	OULDILXOVFVVGR-IGDAIXNESA-N	277.317	-1.255	0	40	CAAB	
O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8653357	RHLSRGWIGPHHJW-FULWYAMNSA-N	286.219	-2.130	0	40	CAAB	
C[n+]1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	28523740	OGHAROSJZRTIOK-GAWUUDPSSA-O	298.279	-3.257	0	40	CAAB	
CN1CCO[C@@H](CNCc2cc(=O)n(C)c(=O)n2C)C1	72267883	JCKOCWKJPICKLI-NSHDSACASA-N	282.344	-1.496	0	40	CAAB	
CN(C)S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O	85397274	JZUIVOPHKXPMCD-UHFFFAOYSA-N	262.291	-2.084	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N	101227935	CQKMBZHLOYVGHW-IBLRLFODSA-N	266.261	-2.014	0	40	CAAB	
CN(C(=O)c1ncn[nH]1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5674956	OGNNRVOFOWNKFX-DUXGTMBRSA-N	288.260	-3.323	0	40	CAAB	
CN1CCN(C(=O)c2ccn(C)n2)C[C@@H]1C(N)=O	257295600	QZCOPNLOVVYSEA-SECBINFHSA-N	251.290	-1.338	0	40	CAAB	
NC(=O)Cn1nc(-c2nonc2N)nc1-c1nonc1N	2220936	DMODDGWWLXDCGA-UHFFFAOYSA-N	292.219	-1.972	0	40	CAAB	
NC(NC(=O)c1ccccc1)=C1C(=O)NC(=O)NC1=O	3169307	WMLHBLVXHLVBSO-UHFFFAOYSA-N	274.236	-1.047	0	40	CAAB	
C[C@@H](O)CNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12407442	VJVHATUYIPTAFT-SCSAIBSYSA-N	256.218	-2.501	0	40	CAAB	
Nc1nc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2c(=O)[nH]1	17428491	ZUTSIPKQKRZENB-HFXAWCPLSA-N	283.244	-2.687	0	40	CAAB	
O=c1[nH]cnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	17782181	DPRSKJHWKNHBOW-PJFCORBGSA-N	267.241	-1.664	0	40	CAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13CS(=O)C[C@@]53[C@H]42	104287783	FKFSERNWCZZUMJ-PGUYAQQUSA-N	291.332	-1.301	0	40	CAAB	
COC(=O)[C@H]1OCO[C@@H]2[C@H](C(=O)OC)OCO[C@@H]12	16891173	AEYYDCMADDBIJM-SOSBWXJGSA-N	262.214	-1.185	0	40	CAAB	
CS(=O)(=O)N1CCN(C(=O)[C@H]2CCC(=O)N2)CC1	75031091	SNEOZRJRHFPEHK-MRVPVSSYSA-N	275.330	-1.631	0	40	CAAB	
CNC(=O)CN1CCN(C(C)=O)C[C@@H](C(=O)NC)C1	257296363	RCMNMTLRQDYDBS-JTQLQIEISA-N	270.333	-1.741	0	40	CAAB	
CSCC[C@H](NC(=O)CNC(=O)CN)C(=O)O	2390902	QPCVIQJVRGXUSA-LURJTMIESA-N	263.319	-1.616	0	40	CAAB	
C[C@H](O)Cn1c(NCCCO)nc2c1c(=O)[nH]c(=O)n2C	4911643	UEFBONORXDLOLJ-ZETCQYMHSA-N	297.315	-1.402	0	40	CAAB	
O=C(NCCN1CCOCC1)N[C@H]1CCS(=O)(=O)C1	74753291	NKJZLWZMNCXTPU-JTQLQIEISA-N	291.373	-1.195	0	40	CAAB	
COCC(=O)NC[C@]1(O)CCN(c2ccncn2)C[C@H]1O	257305803	SRPHWWURZUOVDR-ZWNOBZJWSA-N	296.327	-1.459	0	40	CAAB	
OCCN1C(O)N(CCO)C(O)N(CCO)C1O	5225689	MUUHPGMACVGMRY-UHFFFAOYSA-N	267.282	-4.289	0	40	CAAB	
O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	226860487	ZKOSUTQRWIHJCS-UHFFFAOYSA-N	284.249	-1.067	0	40	CAAB	
C=C(O[C@@H]1C=C(C(=O)OC)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)OC	13413421	VTWHFQDOQSSIID-DOLQZWNJSA-N	288.252	-1.746	0	40	CAAB	biogenic,in-vitro
O=C1CC(=O)N(NC2=c3ccccc3=NC2=O)C(=S)C1	5731569	XPHAKWADMCNCTA-UHFFFAOYSA-N	287.300	-1.022	0	40	CAAB	
O=S1(=O)CC[C@@H](CNC(=S)NCCO)C1	40169070	BTQYOYPOIOCOEY-ZETCQYMHSA-N	252.361	-1.123	0	40	CAAB	
CCC(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O	217351029	JOOSWTGGKWFSFT-YUMQZZPRSA-N	251.304	-1.625	0	40	CAAB	
OC[C@H]1O[C@@H](n2ccc(=S)nc2O)[C@@H](O)[C@H]1O	77319492	ZLOIGESWDJYCTF-YDKYIBAVSA-N	260.271	-1.070	0	40	CAAB	biogenic,in-vitro
O=C1CN([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O	104395191	MOSMSZLADBRURI-LENIQADQSA-N	260.202	-3.454	0	40	CAAB	
CO[C@]12NC(=O)N(C)[C@@]1(OC)C(=O)N(C)C(=O)N2C	339600	NDOKUOMWPDJOAX-ZJUUUORDSA-N	272.261	-1.192	0	40	CAAB	
NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	4773848	GVSGUDGNTHCZHI-WDHZHIADSA-N	266.261	-2.014	0	40	CAAB	in-vitro,metabolite
C[C@H](N)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	5439364	HKCPYXFUQPLJOF-ZDMURPDRSA-N	250.251	-3.750	0	40	CAAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1cnn(C)c1	72350859	IQCQZWZEPPDDJZ-JTQLQIEISA-N	265.317	-1.078	0	40	CAAB	
NC(=O)CN1CCOC[C@](O)(CNC(=O)c2cnco2)C1	257272267	NBSAPWUPSJJBJZ-LBPRGKRZSA-N	298.299	-2.047	0	40	CAAB	
Cn1nnc2c1ccc(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3852658	OBWBCADBEBHLQC-HLFIEIIFSA-N	282.256	-2.259	0	40	CAAB	
Nc1nc(=O)[nH]c2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4018120	MIKUYHXYGGJMLM-PXMDKTAGSA-N	283.244	-2.687	0	40	CAAB	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@@H]1O	5011208	DZKSMXWWERZQLU-IZCITBFLSA-N	295.255	-1.799	0	40	CAAB	
CC(=O)N1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1	257325656	WTVDNXJHYSWHOH-NXEZZACHSA-N	250.258	-1.202	0	40	CAAB	
OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	13424760	NEZJDVYDSZTRFS-PZWNZHSQSA-N	256.254	-1.135	0	40	CAAB	
C[C@H](O)CN(CCO)CCN(CCO)C[C@@H](C)O	19365151	YSAUZMCRMDSPAA-TXEJJXNPSA-N	264.366	-1.663	0	40	CAAB	
CNC(=S)NN[C@]1(CO)O[C@H](CO)[C@@H](O)[C@H]1O	253568949	LVXFASFUAPXXSA-UAKXSSHOSA-N	267.307	-3.614	0	40	CAAB	
Cn1cnn(CCC(=O)N2C[C@H](F)C[C@@H]2CO)c1=O	329035654	YNUQLZWKHCUITQ-RKDXNWHRSA-N	272.280	-1.097	0	40	CAAB	
CC(C)(CO)[C@H](O)C(=O)NCCCS(=O)(=O)O	3158398	GSAICNYUNPBGMF-SSDOTTSWSA-N	269.319	-1.240	0	40	CAAB	
C=C(O[C@@H]1C=C(C(=O)OC)[C@H](O)[C@@H](O)[C@H]1O)C(=O)OC	38439411	VTWHFQDOQSSIID-XFWSIPNHSA-N	288.252	-1.746	0	40	CAAB	biogenic,in-vitro
Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O	339615	HXXQJEUEICLLLJ-UHFFFAOYSA-N	252.186	-1.981	0	40	CAAB	
CCOC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	5385640	CIOFMTDTBDVWFN-LHGNLISDSA-N	287.272	-1.747	0	40	CAAB	
CNC(=O)C[C@@]1(OC)COCCN(C(=O)CN(C)C)C1	585277005	FGNJUIKECOSCTL-ZDUSSCGKSA-N	287.360	-1.072	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OC(C)(C)C	4275835	PXQDIFJAITZUPX-QUARPLMYSA-N	277.317	-1.255	0	40	CAAB	
CN(C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4775227	XMSCDECDRDOLBN-CHHOWFRJSA-N	251.279	-2.636	0	40	CAAB	
Cc1cc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)no1	257282318	OTGWLGKHBHAWSX-RKDXNWHRSA-N	289.313	-1.282	0	40	CAAB	
CNC(=O)[C@H]1C[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]1O2	2055745691	UVYYHYJIORGSJF-XHNCKOQMSA-N	277.346	-1.372	0	40	CAAB	
COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(C)=O	4533926	FKSWBCPVKXRWMC-RNJXMRFFSA-N	287.316	-1.307	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CF)[C@@H](O)[C@@H]1O	5106295	BCNVEAWSQQQYFF-PERBPWGJSA-N	270.220	-1.292	0	40	CAAB	
CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c21	114671240	YVVQCVGMZMEJME-IOSLPCCCSA-N	283.288	-2.289	0	40	CAAB	in-vitro
CC(=O)N1CC(C(=O)N2CCNC[C@@H]2C(N)=O)C1	257235227	GWYSDCQQNUSEJZ-SECBINFHSA-N	254.290	-2.250	0	40	CAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1	4533420	CYKWATZSCQBYBA-OOCWMUITSA-N	298.295	-1.968	0	40	CAAB	
COC(=O)c1cc(=O)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O2	5124820	GHWRPIWERNQUAK-VHKYIWFCSA-N	284.224	-1.959	0	40	CAAB	
CN(C)S(=O)(=O)N1CCN(CC(=O)NC2CC2)CC1	27427220	DAGJFNSMTIXVRO-UHFFFAOYSA-N	290.389	-1.311	0	40	CAAB	
O=c1c(N2CCOCC2)c(O)c1=[N+]1CCOCC1	96346795	JRACDQRQJRQUBM-UHFFFAOYSA-O	253.278	-1.733	0	40	CAAB	
O=c1cn[nH]c(N2CCN(c3nc(=O)cn[nH]3)CC2)n1	5009558	AQPDPODFDRGOFV-UHFFFAOYSA-N	276.260	-2.030	0	40	CAAB	
CN1CCO[C@H](CNCC(=O)N2CCNC(=O)C2)C1	78783627	XWCNTPQWRZHSOE-SNVBAGLBSA-N	270.333	-2.135	0	40	CAAB	
CN(C)C[C@@]1(O)CCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1	257222609	DTZRDOMEOITUPV-JQWIXIFHSA-N	290.385	-1.054	0	40	CAAB	
N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	4097103	XHMJOUIAFHJHBW-UKFBFLRUSA-N	259.151	-3.138	0	40	CAAB	endogenous,in-man
CC[C@@H](C)NC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4270021	LUBLJNNKQRFOKK-MHSYXAOVSA-N	255.278	-1.109	0	40	CAAB	
OC[C@@H]1O[C@H](n2nnc3c(O)ncnc32)[C@@H](O)[C@@H]1O	14858557	NNCMCLOTZNUFJG-HFXAWCPLSA-N	269.217	-2.462	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	59873508	ASAADZNSXOCOCZ-MXSWDONDSA-N	297.227	-2.594	0	40	CAAB	
C[C@]1(O)[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(N)nc1=O	2583376	PPUDLEUZKVJXSZ-BNJNZJEJSA-N	257.246	-2.173	0	40	CAAB	
C[C@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	4317912	HVRPSSFFZQLMMV-LURJTMIESA-N	283.288	-1.792	0	40	CAAB	
C[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@H]1O	5385821	WKCPETHKZWDBLE-ZNKVVVRSSA-N	259.218	-3.068	0	40	CAAB	
COc1cc(CNn2nnnc2N)ccc1OCC(N)=O	7601753	PKFJRNDKVYYFMR-UHFFFAOYSA-N	293.287	-1.128	0	40	CAAB	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC(C)=O	34250510	VHIAIMBGAMWFCB-SGIHWFKDSA-N	263.246	-2.664	0	40	CAAB	
C[C@H](O)CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95911898	TUWUCUHEEAQPQK-IFGRULIISA-N	280.317	-1.646	0	40	CAAB	biogenic,in-vitro
CC[C@@H](CO)NC(=O)C(=O)NCCCN1CCOCC1	170369972	VHWJHKMJPWXOAN-NSHDSACASA-N	287.360	-1.288	0	40	CAAB	
O=c1[nH]c(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@@H](O)[C@H]1O	5385168	XAQVEZCAWHLGTR-VCAJRUBLSA-N	267.201	-3.086	0	40	CAAB	
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)[C@H](O)CO)O1	6021859	IZHMZNLAOQHCDZ-OGSRJGSJSA-N	250.203	-3.210	0	40	CAAB	
CNC(=O)[C@@H]1CN(c2cncc(CN)n2)CCO1	257197874	LYSVHDMBBVTCDB-VIFPVBQESA-N	251.290	-1.114	0	40	CAAB	
CNC(=O)[C@]1(C)CN(C(=O)CN2CCCC2=O)CCO1	257221284	DOHLDBXYXAIRCX-ZDUSSCGKSA-N	283.328	-1.028	0	40	CAAB	
CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	408723539	YRMGTOSCGKTILH-ZTYPAOSTSA-N	251.308	-2.634	0	40	CAAB	
CN1C(=O)C(=C(N)Cn2cncn2)C(=O)N(C)C1=O	5626183	WCJFVEVUHCTCFN-UHFFFAOYSA-N	264.245	-1.459	0	40	CAAB	
Nc1nc(=O)c2ccn([C@@H]3C[C@H](O)[C@H](CO)O3)c2[nH]1	34187148	PFCLMNDDPTZJHQ-FXQIFTODSA-N	266.257	-1.053	0	40	CAAB	
C[C@H](C(=O)NC(N)=O)N1CCC(NS(C)(=O)=O)CC1	54146172	ZLFDICNQBSDBME-SSDOTTSWSA-N	292.361	-1.417	0	40	CAAB	
Nc1c(-c2ncc[nH]2)ncn1C[C@@H](O)[C@@H](O)[C@H](O)CO	5386859	QEGRXSPYEWROGL-ZXFLCMHBSA-N	283.288	-2.070	0	40	CAAB	
Nc1nc2c(nnn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16931814	QOVIBFFZCVPCEI-AJFJRRQVSA-N	284.232	-3.292	0	40	CAAB	
O=C1CN(C(=O)C2CN(C(=O)c3cnccn3)C2)CCN1	70809263	ZEXILJAJCCAYLG-UHFFFAOYSA-N	289.295	-1.493	0	40	CAAB	
CN(C(=O)c1ncn[nH]1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	248055386	OGNNRVOFOWNKFX-BRJQOHQLSA-N	288.260	-3.323	0	40	CAAB	
CN[C@H]1C[C@H](O)[C@@](O)(CN2C[C@H](C)O[C@H](C)C2)[C@H](O)C1	257202010	AKCRBLMRDZJFGM-COEJNUGVSA-N	288.388	-1.070	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O	4513757	IBYWUFHJUDTSOC-CRBZEHORSA-N	281.228	-1.888	0	40	CAAB	in-vitro
CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc(N)nc3=O)[C@@H]2O1	31749199	JPOUCJFPOOJFME-LXGUWJNJSA-N	284.272	-1.370	0	40	CAAB	
COCCNC(=O)C(=O)NC[C@H](O)c1cccn1C	75155135	WSLUHWIZKXOPSY-JTQLQIEISA-N	269.301	-1.063	0	40	CAAB	
N[C@@H](CCC(=O)NCC(=O)NCC(=O)O)C(=O)O	1576203	RWAZIEYJAWTKLB-YFKPBYRVSA-N	261.234	-2.505	0	40	CAAB	in-vitro
COc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1C	4958287	QQHJIFDQYYTTCF-OKJYPTKPSA-N	272.257	-1.828	0	40	CAAB	
O=C(O)CCCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	6562433	KTNVTDIFZTZBJY-XPXLGCRWSA-N	277.317	-1.609	0	40	CAAB	
CN1CN2C(=O)N3CN(C)CN4C(=O)N(C1)C2C34	19590778	VLHNHQXNIKZFFG-UHFFFAOYSA-N	252.278	-1.165	0	40	CAAB	
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)[nH]1	22057435	FIRDBEQIJQERSE-PRMYIZFSSA-N	264.184	-1.578	0	40	CAAB	in-vitro
Cn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O	222651527	OOJRDUWLMFGBQC-UHFFFAOYSA-N	269.257	-1.396	0	40	CAAB	
O=C1C=C[C@H]2NN=N[C@@H]2N1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3852501	YZGLTMFCRMXBAC-PGMVFDBSSA-N	270.245	-2.511	0	40	CAAB	
CN(C)S(=O)(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1	2055803840	ZTLGWSILGFCWRY-UHFFFAOYSA-N	297.402	-1.240	0	40	CAAB	
NC(=O)C[C@](O)(C(=O)O)[C@H](C(N)=O)C(=O)C(=O)O	1726377	HAUQKDLROJGDIF-FIQSIYOXSA-N	262.174	-3.567	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1OC[C@@H](CO)[C@H]1O	4823090	KQLDDLUWUFBQHP-LIGPWKHUSA-N	251.246	-1.093	0	40	CAAB	biogenic,in-vitro
CCS(=O)(=O)N1CCN([C@@H](C)C(=O)NC(N)=O)CC1	52114767	CXDWKQWUCWDDHX-QMMMGPOBSA-N	292.361	-1.463	0	40	CAAB	
CC(=O)NC[C@H]1OC[C@@H](NCc2nccn2C)[C@@H]1O	77263828	SHUSHWBJEJWQNX-FOGDFJRCSA-N	268.317	-1.226	0	40	CAAB	biogenic,in-vitro
C[C@@]1(C(=O)N2CCOCC2)CN(S(C)(=O)=O)CCO1	257207478	BHYHNIJQOWNCTF-NSHDSACASA-N	292.357	-1.104	0	40	CAAB	
N[C@@H](CO)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	263584303	PLMHVPVZNKSRPP-AVLLYLPDSA-N	266.250	-4.778	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1O	4336848	QXDXBKZJFLRLCM-BYPJNBLXSA-N	260.202	-3.146	0	40	CAAB	
O=C1N[C@H]([C@H]2CC[C@H]3CN32)C(=O)N[C@@H]1[C@@H]1CC[C@H]2CN21	5191257	XTYLMIUJPHXUPQ-RIMGPAGYSA-N	276.340	-1.337	0	40	CAAB	
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	12378687	FPGSEBKFEJEOSA-SAFLGMAISA-N	299.243	-3.393	0	40	CAAB	
CNC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	48430682	CTELKDJKXWSUCA-UHFFFAOYSA-N	265.273	-1.430	0	40	CAAB	
COCCCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)OC	83902640	VGSNVIHXQXZPHG-IUCAKERBSA-N	281.330	-1.039	0	40	CAAB	
Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	245224231	SUSHDSMGFVANCQ-RXGFPQBGSA-N	286.280	-1.121	0	40	CAAB	biogenic
OC[C@@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	3878463	LKZGXPMJCWRGTC-VSSNEEPJSA-N	255.270	-1.102	0	40	CAAB	
N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	4097029	YMJBYRVFGYXULK-QZABAPFNSA-N	259.151	-3.138	0	40	CAAB	in-vivo,metabolite
CS(=O)(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	4964002	HFMOCLBMIQKLAD-WNJXEPBRSA-N	279.274	-2.707	0	40	CAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1	8869287	GJTBSTBJLVYKAU-UCVXFZOQSA-N	260.271	-1.483	0	40	CAAB	
CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	14825944	GFDUSNQQMOENLR-XCWAXFADSA-N	284.268	-1.054	0	40	CAAB	in-vitro
COc1ncccc1NC(=O)C(=O)NCCNCCO	49550083	FTAQPSUEKHJGSM-UHFFFAOYSA-N	282.300	-1.273	0	40	CAAB	
C[C@H](C(=O)O)N(C)C(=O)CN1C(=O)CN(C)C1=O	54052603	MLRKKGMOOVXAHV-ZCFIWIBFSA-N	257.246	-1.188	0	40	CAAB	
Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1	91795411	LURQQYDJWZBKBG-UHFFFAOYSA-N	275.272	-1.390	0	40	CAAB	
O=C(CNC[C@@H]1CCOC1)N[C@H]1CCS(=O)(=O)C1	3866500	OKCJISXUYAOVGU-UWVGGRQHSA-N	276.358	-1.084	0	40	CAAB	
O=S1(=O)CC[C@H](S(=O)(=O)N(CCO)CCO)C1	5224593	AKRBLPUFEQFNJY-QMMMGPOBSA-N	287.359	-2.210	0	40	CAAB	
O=C(NCCNC(=O)[C@H]1CCCN1)[C@@H]1CCCN1	8655607	ZLULQGQKUNFCBL-AOOOYVTPSA-N	254.334	-1.277	0	40	CAAB	
CC(=O)N1C(=C([N+](=O)[O-])[N+](=O)[O-])N(C(C)=O)[C@H](O)[C@H]1O	19321723	BPPZRLKCSSXJRN-HTQZYQBOSA-N	290.188	-1.986	0	40	CAAB	
OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1O	26000412	FPVKHBSQESCIEP-FNCVBFRFSA-N	268.273	-1.180	0	40	CAAB	in-vitro
O=C(O)CN(CCCN1C(=O)C=CC1=O)CC(=O)O	39351118	FREGREMQHCNLKU-UHFFFAOYSA-N	270.241	-1.227	0	40	CAAB	
O=C1CCN([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)C(O)=N1	83429527	VQSLORATCUBFCL-PRMYIZFSSA-N	266.200	-1.154	0	40	CAAB	
CO[C@@H]1COC[C@@H](CNC(=O)Cn2cc(C)nn2)[C@@H]1O	585283824	FEBQWOGMHZEZIH-FOGDFJRCSA-N	284.316	-1.275	0	40	CAAB	
COC(=O)CNS(=O)(=O)c1cc(C(N)=O)n(C)c1	35250192	SRTUUCFRXJYUQT-UHFFFAOYSA-N	275.286	-1.425	0	40	CAAB	
O=S(=O)(O)[C@@H]1CCN(N2CCN(CCO)CC2)C1	71404930	CLEGMJPMKOGVGS-SNVBAGLBSA-N	279.362	-1.527	0	40	CAAB	
Nc1nn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncccc12	3852651	OANMEFBTIUXIMC-PJFCORBGSA-N	266.257	-1.375	0	40	CAAB	
COCCNC(=O)C(=O)NC[C@@](C)(O)CSC	75157319	DUMQVYWUZOOWGS-SNVBAGLBSA-N	264.347	-1.021	0	40	CAAB	
NC(=O)c1cn([C@H]2C[C@H](O)[C@H](CO)O2)c2ncnc(N)c12	5389886	SSAXPGYDNCGRHY-BIIVOSGPSA-N	293.283	-1.247	0	40	CAAB	
Nc1cc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1N	5462247	UTVYRLCIIIIABF-YQRDOJIBSA-N	297.271	-2.895	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1S[C@@H](CO)[C@@H](O)[C@H]1O	4822302	SIGIJBMOORTVPB-HGOUYRHRSA-N	283.313	-1.263	0	40	CAAB	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21	13560603	VULPIDXRASQDGN-LUQPRHOASA-N	281.272	-1.590	0	40	CAAB	
CN(CC(=O)NCc1nnc2n1CCC2)S(C)(=O)=O	46329925	FAVFMIBMECGQTJ-UHFFFAOYSA-N	287.345	-1.268	0	40	CAAB	
CC(C)(COC[C@@H](O)CN)COC[C@H](O)CN	72266093	IXCIYEMRZAJEAZ-AOOOYVTPSA-N	250.339	-1.315	0	40	CAAB	
C[C@@](N)(CCS(=O)(=O)CP(=O)(O)O)C(=O)O	1608040	OFAHKLFJNFAKGO-ZCFIWIBFSA-N	275.219	-1.272	0	40	CAAB	
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2560824	OYEKBFDGDPUIGZ-FSPLSTOPSA-N	260.246	-1.055	0	40	CAAB	
CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(C)C	20464998	ZXZPXUYLNIODCZ-MROQNXINSA-N	275.393	-1.469	0	40	CAAB	biogenic,in-vitro
C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	26404740	PPUDLEUZKVJXSZ-UZRKRJFESA-N	257.246	-2.173	0	40	CAAB	biogenic,in-vitro
Cn1c(N)c(C(=O)[C@H]2CCCN2)c(=O)n(C)c1=O	257316851	VHHBPDKFOKAGCW-ZCFIWIBFSA-N	252.274	-1.399	0	40	CAAB	
CNC(=O)[C@H]1COC2(CN(C(=O)c3cc[nH]n3)C2)CN1C	585094406	BATBDTZNDGLDHQ-SNVBAGLBSA-N	293.327	-1.319	0	40	CAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1F	1482067	FHIDNBAQOFJWCA-TYQACLPBSA-N	262.193	-2.713	0	40	CAAB	
OC[C@@H]1O[C@@H](n2nnc3ccccc32)[C@H](O)[C@H](O)[C@@H]1O	4306189	DGJIWQRFVGEAEV-VSSNEEPJSA-N	281.268	-1.596	0	40	CAAB	
C[n+]1cnc2c(ccn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	4775781	OVEKPSSFPWVLHS-NHRVJRKFSA-O	281.292	-1.946	0	40	CAAB	
C[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	4899751	KGGYQPXQVMSTRG-XVMARJQXSA-N	259.262	-2.504	0	40	CAAB	
Cn1c(=O)n(C)c2c(N3CCNC(=O)C3)ncnc21	2086934966	CFASHRVPWHMINP-UHFFFAOYSA-N	262.273	-1.397	0	40	CAAB	
CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	5883035	UZKGZRGNYURGOF-CQOGJGKDSA-N	258.248	-2.672	0	40	CAAB	
CC(C)NC(=O)CNC(=O)COC(=O)c1nccnc1N	9836450	UBMJZUHCYIXWOP-UHFFFAOYSA-N	295.299	-1.144	0	40	CAAB	
CC(=O)NCC(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1	257250041	JKSVPVZLCHPECY-UWVGGRQHSA-N	269.301	-1.372	0	40	CAAB	
Nc1ncnc2c1cnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4823613	BIGZBYVPTZEYRU-DHCFDGJBSA-N	267.245	-1.980	0	40	CAAB	
CCOC[C@@H](O)CNCCNC[C@H](O)COCC	22584243	XLBFUPPGAMEJMM-RYUDHWBXSA-N	264.366	-1.040	0	40	CAAB	
COC(=O)C(OC)(OC)[C@H]1OC(=O)C(OC)(OC)[C@@H]1O	340850	SDQXHKMSOMMCMB-RQJHMYQMSA-N	294.256	-1.576	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	2047673	OIRDTQYFTABQOQ-SXVXDFOESA-N	267.245	-1.980	0	40	CAAB	in-vitro
CC(=O)c1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4771420	NXVNRWIFHDPANC-VGMNWLOBSA-N	270.241	-1.620	0	40	CAAB	
CNC(=O)[C@@H](CC(C)C)NC(=O)Cn1ccc(=O)[nH]c1=O	65449620	DOINZCUVQNKZRJ-SECBINFHSA-N	296.327	-1.187	0	40	CAAB	
NC(=O)NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NC(N)=O	104185349	YTYZDJRGZVLIRF-ZTYPAOSTSA-N	266.257	-1.186	0	40	CAAB	
CC(=O)N[C@@H]1[C@H](OC(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	203356687	CSHJQINNMOQHDM-ZKKRXERASA-N	263.290	-1.645	0	40	CAAB	
CN(CC(=O)OCCOCC(=O)O)C(=O)COCCO	2060999801	PINXBBKCUXQEMW-UHFFFAOYSA-N	293.272	-1.902	0	40	CAAB	
O=C(Nc1ccc(O)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4692124	WRMWHTLOPXWIMR-CHWFTXMASA-N	287.268	-2.233	0	40	CAAB	
C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)CN)C(=O)O	5706630	IYMJGOPMNWSYKR-ACZMJKKPSA-N	259.262	-2.504	0	40	CAAB	
O=C1CCN([C@@H]2O[C@@H](CO)[C@H](O)C2(F)F)C(=O)N1	98177451	VQSLORATCUBFCL-JSKYLQRQSA-N	266.200	-1.358	0	40	CAAB	
CN(C)c1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	4963014	KRHLUPSOTIQTTH-YLJFRXORSA-N	295.299	-1.496	0	40	CAAB	
O=C1C=C[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O1	5566502	TYWXNGXVSZRXNA-CSVFBIGHSA-N	276.241	-2.716	0	40	CAAB	
C[C@@]1(O)[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(N)nc1=O	34173144	PPUDLEUZKVJXSZ-RXHUMLQZSA-N	257.246	-2.173	0	40	CAAB	
C[C@@H]1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)NN1	62720473	PPELHFQCLMJCQT-RXMQYKEDSA-N	250.262	-1.248	0	40	CAAB	
C=CC(=O)OCC(COC(=O)C=C)OC(=O)[C@@H](O)CO	95890223	QGKBQQSEWHTVGV-VIFPVBQESA-N	288.252	-1.290	0	40	CAAB	
CO[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1cc(C)c(N)nc1=O	98044272	CNVRVGAACYEOQI-OKJYPTKPSA-N	271.273	-1.600	0	40	CAAB	
COC(=O)[C@H](CCCCNC(=O)CO)NC(=O)CO	145236601	IREMDRVFMWTVBR-QMMMGPOBSA-N	276.289	-2.085	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(CC2(O)CCOCC2)C[C@H]1O	257248226	JCSPTUGSHSSLBD-NXEZZACHSA-N	294.373	-1.878	0	40	CAAB	
CC(=O)N1CCO[C@@](C)(C(=O)NCCN2CCNC2=O)C1	257320459	VWXNWLBPGLWPJC-CYBMUJFWSA-N	298.343	-1.235	0	40	CAAB	
CN(C)S(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	19203394	RLHZROBVUWIYJR-ZETCQYMHSA-N	262.291	-1.199	0	40	CAAB	
COCC(=O)N[C@@H]1CN(c2ccncn2)C[C@H]1O	257199685	AAMAXNPHZYCWQD-RKDXNWHRSA-N	252.274	-1.211	0	40	CAAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)CN1CC(=O)NC1=O	257311539	UJZCTGWWSNLASQ-SFYZADRCSA-N	297.315	-2.268	0	40	CAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)c2ccccc2)[C@@H]1O	4530896	VWNKBCLRMDAUFW-HXNLIRTISA-N	297.307	-1.130	0	40	CAAB	
CCN1CCOC[C@H]1C(=O)O[C@@H](C)C(=O)NC(N)=O	95454596	XJIFLYYFYRCEQH-YUMQZZPRSA-N	273.289	-1.166	0	40	CAAB	
N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O	1615154947	KPPDYOLNZUKGJL-OOJXKGFFSA-N	291.691	-1.950	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@@H]3O)C[C@@H]1O	14649463	FPVKHBSQESCIEP-JBDRJPRFSA-N	268.273	-1.180	0	40	CAAB	biogenic
Cn1c(N)c(-c2c(O)c(=O)c2=O)c(=O)n(C)c1=O	26330903	RNYFBQYHQSOZKH-UHFFFAOYSA-N	251.198	-2.365	0	40	CAAB	
O=c1c2cnc3ncnn3c2ccn1C(CO)(CO)CO	38784255	NOATXCVDMZOTTJ-UHFFFAOYSA-N	291.267	-1.889	0	40	CAAB	
CC(=O)N1C(=O)N(C(C)=O)[C@H]2N=C(O)N([N+](=O)[O-])[C@@H]21	3204381	RUBJYANMTBMPQQ-RITPCOANSA-N	271.189	-1.110	0	40	CAAB	
CCOC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OCC	4531050	NADOSNCNAZVVED-GENCIFFESA-N	279.289	-1.423	0	40	CAAB	
CN(C)C(=O)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C	16839476	XBNSXGOIPDALRU-UHFFFAOYSA-N	294.315	-1.423	0	40	CAAB	
Cn1c(N)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	31648668	VJSHSPNFYFRXGN-RRKCRQDMSA-N	281.272	-1.647	0	40	CAAB	
C[C@H](NS(=O)(=O)c1cccc(-n2cnnn2)c1)C(N)=O	58283175	QDHJHLQRFBUGDH-ZETCQYMHSA-N	296.312	-1.186	0	40	CAAB	
CO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	79682528	FPUGCISOLXNPPC-GZCUOZMLSA-N	281.272	-1.326	0	40	CAAB	
O=S(=O)(O)C(S(=O)(=O)O)S(=O)(=O)O	100534782	NARPMWPOFWHFDX-UHFFFAOYSA-N	256.235	-2.067	0	40	CAAB	
CS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1O	257276154	NSOCXSKSLFIDRP-HTQZYQBOSA-N	258.303	-1.425	0	40	CAAB	
NCCC(=O)N1C[C@@H](O)[C@H](n2ccc(O)nc2=O)C1	257282556	OUFUBNADIOTXOR-HTQZYQBOSA-N	268.273	-1.958	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	3882035	VGONTNSXDCQUGY-FSDSQADBSA-N	252.230	-1.240	0	40	CAAB	in-vitro
Nc1nc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)n[nH]1	5031975	REIRRBXQXGMGAI-SCSAIBSYSA-N	276.347	-1.140	0	40	CAAB	
C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	13560596	PASOFFRBGIVJET-OFBQIVOGSA-N	281.272	-1.590	0	40	CAAB	
CCOC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	217359805	STHNJBDPWLMRJU-NXEZZACHSA-N	292.357	-1.082	0	40	CAAB	
O=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	247871886	REAFDQSBEQBZSJ-IJCMWECSSA-N	270.245	-3.378	0	40	CAAB	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	4095908	MNLRQHMNZILYPY-YVNCZSHWSA-N	293.272	-2.580	0	40	CAAB	in-man,metabolite
NCC(=O)NC[C@]1(O)CCCN(c2cnccn2)C1	257235104	GWLHAJWYUIQNAX-GFCCVEGCSA-N	265.317	-1.117	0	40	CAAB	
CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	13543159	ZBDDPUHBOFHFRK-KQYNXXCUSA-N	299.287	-2.995	0	40	CAAB	
Cn1nccc1CNC(=O)Cn1ccc(=O)n(C)c1=O	24650718	SUIRRLKZGIYQDR-UHFFFAOYSA-N	277.284	-1.403	0	40	CAAB	
NC[C@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	100894275	RFLWNLAGEPXFTL-QJPTWQEYSA-N	264.285	-1.019	0	40	CAAB	in-vitro
CCCC(=O)O[C@@H]1CN2CC[C@@H](O)[C@H]2[C@H](O)[C@H]1O	4290	HTJGLYIJVSDQAE-PPJKGSGRSA-N	259.302	-1.131	0	40	CAAB	
CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO	93090	JHRBFCTUZYXXKX-YFKPBYRVSA-N	269.261	-2.182	0	40	CAAB	
O=C1NC(=O)C2C(=O)NC(=O)C1C2Cc1ccco1	1624732	NECFSMQHZCSXBM-UHFFFAOYSA-N	262.221	-1.017	0	40	CAAB	
COC(=O)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C	25756986	LFJOXKYGDYELJD-UHFFFAOYSA-N	281.272	-1.338	0	40	CAAB	
CCOC(=O)[C@H]1C(=O)N(CCOC(C)=O)C[C@@H]1O	55167388	FGOYRZDJYJGTSP-DTWKUNHWSA-N	259.258	-1.068	0	40	CAAB	
O=S1(=O)C[C@@H](O)[C@@H](NCCCN2CCOCC2)C1	4340004	MRUSFGXEQJNQMH-WDEREUQCSA-N	278.374	-1.544	0	40	CAAB	
O=CN(CCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	217389824	OSCPRIHXCRAODE-NSHDSACASA-N	276.358	-1.036	0	40	CAAB	
CN1CCN(S(=O)(=O)N(C)C)C[C@@H](C(N)=O)C1	257288908	PWEAZQGOPYTJEQ-QMMMGPOBSA-N	264.351	-1.858	0	40	CAAB	
O=C(Cn1cccn1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257344355	ZWWDHCYQWOAYOL-VXGBXAGGSA-N	280.328	-1.213	0	40	CAAB	
CN1C(=O)N(C)[C@H](NNC(N)=S)[C@H]1NNC(N)=S	1956638	AEINPRRQVGRUME-IMJSIDKUSA-N	292.394	-2.689	0	40	CAAB	
O=C1CC(=O)N([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	5439332	ORKMJGCPXNATJL-MGCRHUGZSA-N	260.202	-3.106	0	40	CAAB	
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CN)C(=O)O	13541417	IYMJGOPMNWSYKR-XVMARJQXSA-N	259.262	-2.504	0	40	CAAB	
O=C1CN(C(=O)CN2CCC(c3nc[nH]n3)CC2)CCN1	83444756	MMZSSSCTSZRREJ-UHFFFAOYSA-N	292.343	-1.058	0	40	CAAB	
O=C(O)C[C@H](C(=O)O)C(P(=O)(O)O)P(=O)(O)O	5131772	LDTZSTJLVYBEKB-UWTATZPHSA-N	292.073	-1.157	0	40	CAAB	in-man
O=C(O)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	6562434	KTNVTDIFZTZBJY-GAIPPQHRSA-N	277.317	-1.609	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=S)[nH]1	22048507	OTDJAMXESTUWLO-FTWQFJAYSA-N	299.312	-1.317	0	40	CAAB	in-vitro
O=C1CN(C(=O)CN2CCn3ccnc3C2)CCN1	97201495	AYLOMXNXMCAOLZ-UHFFFAOYSA-N	263.301	-1.343	0	40	CAAB	
CC[C@H](CO)NC(=O)C(=O)NCCCN1CCOCC1	170369974	VHWJHKMJPWXOAN-LLVKDONJSA-N	287.360	-1.288	0	40	CAAB	
Nc1nonc1C(=O)OCC(=O)N1CCOCC1	51840	DPFZVPUIRPFXCQ-UHFFFAOYSA-N	256.218	-1.333	0	40	CAAB	
O=c1cc(Cl)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1590284	RQWJOPIZZSUGDC-WNXOTJQBSA-N	262.649	-1.492	0	40	CAAB	
COc1ccc([C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	1686602	QUPNYQFCFRSKQP-QNWHQSFQSA-N	270.281	-1.004	0	40	CAAB	
CNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	5104171	PLYRYAHDNXANEG-UEZPWLPBSA-N	294.271	-2.226	0	40	CAAB	
C[C@@]1(NC(=S)N(CCO)CCO)CCS(=O)(=O)C1	8830067	IJMDHAMSOVFTCF-SNVBAGLBSA-N	296.414	-1.275	0	40	CAAB	
CO[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	17417731	RYAFZRROCNNRFK-ICQCTTRCSA-N	281.272	-1.326	0	40	CAAB	
CN1C[C@H](NC(=O)CSc2nnnn2C)CC1=O	75158357	RBEJLDQDKGAHJQ-ZCFIWIBFSA-N	270.318	-1.351	0	40	CAAB	
N=C(N)NCCO[S@](=O)(=S)CCNC(=N)N	1569986093	XMKHLFBWEQIFDC-INIZCTEOSA-N	268.368	-2.370	0	40	CAAB	
OCC(CO)N[C@@H]1C[C@](O)(CO)[C@H](O)[C@H](O)[C@H]1O	44608552	FZNCGRZWXLXZSZ-ZOZBQHSOSA-N	267.278	-4.492	0	40	CAAB	biogenic
O=C([C@H]1CCS(=O)(=O)[C@@H]2CNC[C@H]12)N1CCOCC1	306129903	IPXADAWAFXDBFH-HBNTYKKESA-N	288.369	-1.132	0	40	CAAB	
O=c1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	25996531	MUSPKJVFRAYWAR-XVFCMESISA-N	260.271	-2.135	0	40	CAAB	
C[C@@]1(C(N)=O)CN(S(=O)(=O)c2cn[nH]c2)CCO1	72379914	NTYSSBCOTZDXSO-VIFPVBQESA-N	274.302	-1.325	0	40	CAAB	
O=C1CN([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O	104395189	MOSMSZLADBRURI-FJDLHZNMSA-N	260.202	-3.454	0	40	CAAB	
CCC(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O	217351168	JOOSWTGGKWFSFT-JGVFFNPUSA-N	251.304	-1.625	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1661187	HBUBKKRHXORPQB-ICKFSKTQSA-N	285.235	-1.841	0	40	CAAB	
CN1C(=O)C=C(N2CCN(S(C)(=O)=O)CC2)C1=O	256055558	LENQSSLYZZEYEZ-UHFFFAOYSA-N	273.314	-1.554	0	40	CAAB	
Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4783124	JVOJULURLCZUDE-SZACMFPPSA-N	267.245	-1.980	0	40	CAAB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O	5291808	SSKIKIHFNHSINB-ZFVDQJKFSA-N	286.244	-2.441	0	40	CAAB	
Nc1c(-c2ncc[nH]2)ncn1C[C@H](O)[C@@H](O)[C@H](O)CO	5386858	QEGRXSPYEWROGL-LKEWCRSYSA-N	283.288	-2.070	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl	16052715	NJCXGFKPQSFZIB-XVMARJQXSA-N	262.649	-1.169	0	40	CAAB	
CCOC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	217359650	STHNJBDPWLMRJU-ZJUUUORDSA-N	292.357	-1.082	0	40	CAAB	
N=C(N)NCCC[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)O	5612923	COFDJMWKOKOPRO-SFYZADRCSA-N	292.361	-1.520	0	40	CAAB	
N[C@H](CCCCNC[C@H](O)CC[C@@H](N)C(=O)O)C(=O)O	14418072	SWTKBYSXMULFHZ-OPRDCNLKSA-N	291.348	-1.289	0	40	CAAB	
OC[C@@H]1O[C@H](n2cnc3c(O)nnnc32)[C@@H](O)[C@@H]1O	16980945	LSMBOEFDMAIXTM-HFXAWCPLSA-N	269.217	-2.462	0	40	CAAB	
Cn1c(CN2CCN(CCO)CC2)cc(=O)n(C)c1=O	89741051	UOYSZPZJAFBJBK-UHFFFAOYSA-N	282.344	-1.806	0	40	CAAB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O	96111598	QBZBBHOWGSOFQR-BBBLOLIVSA-N	264.347	-1.194	0	40	CAAB	biogenic,in-vitro
O=C(NCCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	101186819	XVYXITQHMRDBBG-RNJOBUHISA-N	299.323	-2.219	0	40	CAAB	
C[C@H](O)C(=O)N[C@H](CC(N)=O)C(=O)O[C@H](C)C(=O)O	2060999866	GRUDHBLAGPVOJV-KVQBGUIXSA-N	276.245	-2.256	0	40	CAAB	
C[C@@H]1N(N2C(=O)CS(=O)(=O)[C@@H]2C)C(=O)CS1(=O)=O	1591199	JXKVPTGOCJFLEG-PHDIDXHHSA-N	296.326	-1.893	0	40	CAAB	
O=C(O)C[C@@H](C(=O)O)C(P(=O)(O)O)P(=O)(O)O	4212247	LDTZSTJLVYBEKB-REOHCLBHSA-N	292.073	-1.157	0	40	CAAB	in-man
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1SCCS1	16955303	LOVIILREBFKRIA-VWDOSNQTSA-N	256.345	-1.772	0	40	CAAB	
CN(Cc1cnn(C)c1)C(=O)Cn1ccc(=O)n(C)c1=O	30706190	RTVAXLDUYWQEFP-UHFFFAOYSA-N	291.311	-1.061	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](OC(C)C)O[C@H](CO)[C@H](O)[C@H]1O	195528665	CSHJQINNMOQHDM-UVOCVTCTSA-N	263.290	-1.645	0	40	CAAB	
O=C1O[C@H]([C](O)CO)C(O)=C1OP(=O)(O)O	1560408680	QIYOVYCWCZQDCJ-SCSAIBSYSA-N	255.095	-1.313	0	40	CAAB	
Nc1cc(=O)[nH]c(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	16928915	IAWBRLLEDFEHGP-FBXHKNTESA-N	275.286	-2.117	0	40	CAAB	
CCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	180655	FDYKRGIGKFPKEU-UHFFFAOYSA-N	278.316	-1.147	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4877453	UKUBRHKAZHFGHP-CRKDRTNXSA-N	268.229	-2.269	0	40	CAAB	
CNC(=S)NN[C@@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H]1O	5510503	LVXFASFUAPXXSA-GCJQMDKQSA-N	267.307	-3.614	0	40	CAAB	
O=S1(=O)C[C@@H](NCCN2CCOCC2)[C@@H](O)C1	19791850	BLNBPZISRSGEQR-ZJUUUORDSA-N	264.347	-1.934	0	40	CAAB	
CONc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	5573662	DKECHCKZSSDTKD-KDBVAPGDSA-N	273.245	-2.172	0	40	CAAB	
O=S1(=O)CCN([C@@H]2CCS(=O)(=O)C2)CC1	31740750	GFGLIBVENUUBPL-MRVPVSSYSA-N	253.345	-1.096	0	40	CAAB	
CO[C@H]1[C@@H](n2cc(C)c(N)nc2=O)O[C@H](CO)[C@H]1O	90506257	CNVRVGAACYEOQI-DQUBFYRCSA-N	271.273	-1.600	0	40	CAAB	
CC(=O)N1CCC(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)CC1	225503271	FWMSJCIDOSIVBE-JHEVNIALSA-N	272.345	-1.311	0	40	CAAB	biogenic,in-vitro
O=C(c1ccc2c(c1)no[n+]2[O-])N(CCO)CCO	1584258	XNAMTRMECRHXSV-UHFFFAOYSA-N	267.241	-1.112	0	40	CAAB	
NC(=O)COC(=O)c1cccc(C(=O)OCC(N)=O)n1	3340535	QTLMLHLKZOFDSS-UHFFFAOYSA-N	281.224	-1.634	0	40	CAAB	
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	22048043	DVGWFQILDUEEGX-GFRUICAKSA-N	282.260	-2.398	0	40	CAAB	in-vitro
O=C(O)[C@H]1CCN(S(=O)(=O)N2CCOCC2)C1	62119757	FDCAKBAJYDMIGR-QMMMGPOBSA-N	264.303	-1.030	0	40	CAAB	
COCC(=O)N[C@@H]1CN(Cc2nccn2C)C[C@H]1O	257312275	UNDZWAVGRCVGHC-NXEZZACHSA-N	268.317	-1.272	0	40	CAAB	
N[C@@H]1[C@@H](n2cnc3c(=O)[nH]cnc32)O[C@@H](CO)[C@@H]1O	3645702	PPLSURAOXNSSRH-CIXYTLPCSA-N	267.245	-2.303	0	40	CAAB	
CN(C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4775228	XMSCDECDRDOLBN-VAPHQMJDSA-N	251.279	-2.636	0	40	CAAB	
NC(=O)[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	5086145	BLMHAOGGJQDPLX-AZOMRORLSA-N	280.244	-2.487	0	40	CAAB	
CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3cnc(N)nc3=O)[C@@H]2O1	5437879	JPOUCJFPOOJFME-CWKFCGSDSA-N	284.272	-1.370	0	40	CAAB	
C[C@@H]1CNC(C(O)(C2=NC[C@@H](C)N2)C2=NC[C@@H](C)N2)=N1	226642686	HFFISAHREMQLJE-IWSPIJDZSA-N	278.360	-1.112	0	40	CAAB	
O=C1N[C@@H]2C[C@@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O1	257234144	GSIZQGSQUAVXPF-SJNFNFGESA-N	253.214	-1.268	0	40	CAAB	
O=Cc1ccc(O[C]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	1560407522	KMWJOTSHURQOPK-DDHJBXDOSA-N	283.256	-1.159	0	40	CAAB	
NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2390918	CIOWSLJGLSUOME-BQBZGAKWSA-N	261.278	-1.513	0	40	CAAB	endogenous,in-man
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	3201876	OIRDTQYFTABQOQ-KMPDEGCQSA-N	267.245	-1.980	0	40	CAAB	
O=S(=O)(O)[C@H](O)CC[C@H](O)S(=O)(=O)O	4284464	SBHPIPPMYYFSHJ-ZXZARUISSA-N	250.250	-1.821	0	40	CAAB	
O=c1[nH]c(NO)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4963333	FIVISIYENNPLER-HAVMAKPUSA-N	299.243	-2.468	0	40	CAAB	
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1O	11616261	HZQDCMWJEBCWBR-FJFJXFQQSA-N	259.218	-2.701	0	40	CAAB	in-vitro
CS(=O)(=O)NCCCNC(=O)[C@@H]1CNC(=O)N1	89486752	AROHVRYAGNMOHB-LURJTMIESA-N	264.307	-2.277	0	40	CAAB	
NC(=O)NC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)NC(N)=O	104185354	YTYZDJRGZVLIRF-GBNDHIKLSA-N	266.257	-1.186	0	40	CAAB	
CCOC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	5385639	CIOFMTDTBDVWFN-WXKLWKFWSA-N	287.272	-1.747	0	40	CAAB	
NC(=O)C1=NO[C@@H](C(N)=O)[C@H]1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	5495943	FNKVTBLSYXYAJX-IYTKGHQISA-N	289.244	-4.191	0	40	CAAB	
COC[C@@H](O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	72404661	UJOUPGJPXUCKJT-NEPJUHHUSA-N	292.401	-1.202	0	40	CAAB	
CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	217359727	STHNJBDPWLMRJU-UWVGGRQHSA-N	292.357	-1.082	0	40	CAAB	
CNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4718460	ISWTXTWJONWIEN-PERBPWGJSA-N	296.287	-1.938	0	40	CAAB	
O[C@@H]1[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H](O)[C@H]1O	5494834	SOONKKMMJCQOLI-XSOQRLTHSA-N	260.286	-1.112	0	40	CAAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)N(CCO)CCO	40166966	OUHXDUAVYOXVML-SECBINFHSA-N	280.346	-1.583	0	40	CAAB	
O=C(CC[C@@H]1NC(=O)NC1=O)N[C@@H]1CCS(=O)(=O)C1	53601282	UZYGEDLJBHSHFW-RQJHMYQMSA-N	289.313	-1.722	0	40	CAAB	
COCCS(=O)(=O)N(CCO)CCN1CCOCC1	95461813	GVGAZIANXWMVRP-UHFFFAOYSA-N	296.389	-1.411	0	40	CAAB	
CC(C)OC[C@H](O)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C	368004	PRPUWWCFDBDWQX-SSDOTTSWSA-N	297.315	-1.209	0	40	CAAB	
CN1CCN(C(=O)CN(C)S(=O)(=O)N(C)C)CC1	225963028	RNUVZAMQIZOHGQ-UHFFFAOYSA-N	278.378	-1.501	0	40	CAAB	
Nc1nc(=O)n2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5462234	ZQUTYCUKRGSIGL-WNJXEPBRSA-N	283.244	-2.915	0	40	CAAB	
COC[C@@H]1CN(C(=O)CO)CCN(S(C)(=O)=O)C1	72374468	QJXFHYIQRDMJFO-SECBINFHSA-N	280.346	-1.655	0	40	CAAB	
Cn1nc(CCC(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1=O	96123969	HEYLQFODICVHIJ-UHFFFAOYSA-N	291.267	-1.272	0	40	CAAB	
O=C1O[C@@H]([C@@H](O)CO)C(O)=C1OS(=O)(=O)O	103657851	XDBMXUKHMOFBPJ-OKKQSCSOSA-N	256.188	-2.146	0	40	CAAB	
CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(C)=O)C2	514289141	INGFXEOWSUEZGE-VXGBXAGGSA-N	267.329	-1.115	0	40	CAAB	biogenic,in-vitro
Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	1570863	NYHBQMYGNKIUIF-BDXYJKHTSA-N	283.244	-2.687	0	40	CAAB	
O=P(O)(O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	3869665	HXXFSFRBOHSIMQ-GNFDWLABSA-N	260.135	-3.104	0	40	CAAB	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1Cl	4536406	NJCXGFKPQSFZIB-ACZMJKKPSA-N	262.649	-1.169	0	40	CAAB	
Nc1cc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1N	5462244	UTVYRLCIIIIABF-GUMZWDFQSA-N	297.271	-2.895	0	40	CAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@H](O)[C@H](O)CO)C2	19323325	YHVMNTQNLJRCTI-MNEMAXIOSA-N	286.372	-1.565	0	40	CAAB	
CN(C)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1O	205682595	LKFVBQSKCXVJQE-RKDXNWHRSA-N	274.346	-1.285	0	40	CAAB	
O=C(CCCN1CCCC1=O)N[C@@H]1COC[C@@H](O)[C@H]1O	643585179	PVLPZEMRJVIFHL-BREBYQMCSA-N	286.328	-1.374	0	40	CAAB	
Cc1cc(CC(=O)NCCO)n(CCO)c(=O)c1	1623077	LLJPPGDKPVCQFH-UHFFFAOYSA-N	254.286	-1.200	0	40	CAAB	
COC(=O)Cn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	2388399	XITZWOBNRMVTOP-UHFFFAOYSA-N	268.233	-2.118	0	40	CAAB	
CSCC[C@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	4772823	RVYROZPGBCVYJK-RNJXMRFFSA-N	283.371	-1.060	0	40	CAAB	
O=C(OCC(=O)N1CCNC1=O)C1=COCCO1	5894936	HQBSZFREZOIQTJ-UHFFFAOYSA-N	256.214	-1.030	0	40	CAAB	
CC1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc(N)nc1=O	102070622	JPOUCJFPOOJFME-FKSUSPILSA-N	284.272	-1.370	0	40	CAAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CNS(C)(=O)=O	257323489	WKKSYRNULXHRFA-SFYZADRCSA-N	292.361	-2.672	0	40	CAAB	
CC(=O)N1CCO[C@@]2(COCCN(S(C)(=O)=O)C2)C1	1252671587	ZEVWDFUHBQCBFN-NSHDSACASA-N	292.357	-1.104	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	2040952	HBUBKKRHXORPQB-GIMIYPNGSA-N	285.235	-1.841	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CF)[C@@H](O)[C@@H]1O	5106293	BCNVEAWSQQQYFF-HUEBKHCJSA-N	270.220	-1.292	0	40	CAAB	
NC(=O)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(N)=O	42788878	AMXIOTIQWWMOOC-UHFFFAOYSA-N	269.217	-4.008	0	40	CAAB	
NC[C@H](O)[C@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	100894273	RFLWNLAGEPXFTL-TUAOUCFPSA-N	264.285	-1.019	0	40	CAAB	in-vitro
O=CN(CCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	217389750	OSCPRIHXCRAODE-LLVKDONJSA-N	276.358	-1.036	0	40	CAAB	
O=C1NC(=O)[C@](F)(n2cc(F)c(=O)[nH]c2=O)[C@@H](O)N1	1639105	NLAFMRFXDRRFSK-SPGJFGJESA-N	276.155	-2.544	0	40	CAAB	
CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1O	4963103	UYARPHAXAJAZLU-CRKDRTNXSA-N	297.271	-2.033	0	40	CAAB	
O=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5037498	OLZAGZCCJJBKNZ-CKIKVBCHSA-N	284.264	-1.322	0	40	CAAB	
Nc1nccnc1C(=O)N[C@@H]1CCS(=O)(=O)C1	23027341	HGFJUCWENLQZBR-ZCFIWIBFSA-N	256.287	-1.024	0	40	CAAB	
CN1N=C(C(=O)N2CCO[C@@H](C(=O)O)C2)CCC1=O	43701686	BRCLDTOSUZFETR-MRVPVSSYSA-N	269.257	-1.093	0	40	CAAB	
O=c1[nH]c(=O)n2c3c1nnn3C[C@@H]1O[C@@H]2[C@@H](O)[C@H]1O	104194268	XAQVEZCAWHLGTR-REZRJACNSA-N	267.201	-3.086	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F	4634665	NRVOTDBYJXFINS-GQTRHBFLSA-N	270.220	-1.292	0	40	CAAB	in-vitro
OC[C@@H](O)[C@@H]1O[C@H](c2ccco2)O[C@H](CO)[C@@H]1O	4743017	YZNXOCVTNIERFC-RPJMYOHSSA-N	260.242	-1.231	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CF)[C@@H](O)[C@H]1O	5106288	BCNVEAWSQQQYFF-WDHZHIADSA-N	270.220	-1.292	0	40	CAAB	
O=c1nc(NC2CC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5496494	UTWMGUDBBDLFSP-IANFPDNMSA-N	283.284	-1.571	0	40	CAAB	
Cn1c(O)nc2c(nc(N3CCNCC3)n2C)c1=O	96343696	XIVNNBGCNUDZRR-UHFFFAOYSA-N	264.289	-1.218	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](OC(C)(C)C)O[C@@H](CO)[C@@H](O)[C@@H]1O	4275836	PXQDIFJAITZUPX-VPJKUYQRSA-N	277.317	-1.255	0	40	CAAB	
CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	4475270	VQAYFKKCNSOZKM-GZCUOZMLSA-N	281.272	-1.521	0	40	CAAB	in-vitro
OC[C@@H]1O[C@H](Nc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	4600906	HQAGAMCTXDPMTR-KQSJRHEJSA-N	271.269	-1.396	0	40	CAAB	biogenic
OC[C@@H]1O[C@@H](n2ccc3c2ncn2nnnc32)[C@H](O)[C@@H]1O	5202867	PBWCBZIHVNYMFQ-PRKAOEEVSA-N	292.255	-1.915	0	40	CAAB	
COC(=O)c1nnn2c1C(=O)N[C@H](C(=O)OC)C2	91690500	NSAGZALIDQSCGR-BYPYZUCNSA-N	254.202	-1.650	0	40	CAAB	
O=S1(=O)CC[C@H](S(=O)(=O)N2CCN[C@H]2O)C1	242574939	NKZWMQHNCASUSV-NKWVEPMBSA-N	270.332	-2.316	0	40	CAAB	
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN	1655959	DXECASJWYMMPEY-UHFFFAOYSA-N	274.277	-3.143	0	40	CAAB	
COC(=O)[C@@H]1OCO[C@H]2[C@@H]1OCO[C@H]2C(=O)OC	4353286	AEYYDCMADDBIJM-RULNZFCNSA-N	262.214	-1.185	0	40	CAAB	in-vitro
CSc1nc2ncc([C@@H](O)[C@@H](O)CO)nc2c(=O)[nH]1	5807322	YMFRSBUBUSEASS-CAHLUQPWSA-N	284.297	-1.178	0	40	CAAB	
O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O	36884725	DSXPMAVVRLTONM-UHFFFAOYSA-N	281.268	-1.140	0	40	CAAB	
CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	14825946	GFDUSNQQMOENLR-JZKKDOLYSA-N	284.268	-1.054	0	40	CAAB	
O=C(CN1CSCC1=O)N1CCN(CCO)CC1	34170646	YHKFTYSPVROFBQ-UHFFFAOYSA-N	273.358	-1.344	0	40	CAAB	
COCCNC(=O)C(=O)NCCCN1CCCC1=O	38490282	UQMSDPKIDFOKQQ-UHFFFAOYSA-N	271.317	-1.122	0	40	CAAB	
CS(=O)(=O)NCc1cc(=O)n2c(n1)CNCCC2	106692092	KFAKUAIFPXQEAO-UHFFFAOYSA-N	272.330	-1.214	0	40	CAAB	
O=CNCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	217401455	XAEHXSMZOYVOBW-SSDOTTSWSA-N	270.332	-2.161	0	40	CAAB	
O[C@@H]1[C@H](O)[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@@H]2O)OC[C@H]1O	257472443	LGQKSQQRKHFMLI-GGDSQPJOSA-N	282.245	-4.119	0	40	CAAB	
NC(=S)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	5012826	VZTADWPDAKDQRU-PXMDKTAGSA-N	274.302	-2.289	0	40	CAAB	
CN[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	5833727	LDZKBUFNIZADPS-XHNCKOQMSA-N	255.274	-1.287	0	40	CAAB	
CC(=O)N[C@@H]1CN(CC(=O)N2CCCC2)C[C@H]1O	257206306	BCUJGMWBDMLVKG-GHMZBOCLSA-N	255.318	-1.210	0	40	CAAB	
Cc1cn([C@@H]2CN(C(=O)CCN)C[C@H]2O)c(O)nc1=O	257238584	HLRNDJGCWKEPHT-RKDXNWHRSA-N	282.300	-1.650	0	40	CAAB	
Cn1cc(S(=O)(=O)NCCN2C(=O)COC2=O)cn1	575616124	JNNQAEFWHRCLJI-UHFFFAOYSA-N	288.285	-1.323	0	40	CAAB	
CCO[C@H](SCC)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	1583699	UQLBXEWMASGGTD-GRDBIXFFSA-N	270.347	-1.462	0	40	CAAB	
CCCNS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O	85397276	RXAPIGOHMMWRTM-UHFFFAOYSA-N	276.318	-1.646	0	40	CAAB	
CO[C@H]1CN(C(=O)CNS(C)(=O)=O)C[C@@]12CCCO2	257314958	UZHBRIUUULRWEO-ONGXEEELSA-N	292.357	-1.058	0	40	CAAB	
O=S(=O)(O)CCc1cccc[n+]1C[C@H](O)CO	2296062	IVNHTARZVHWHJL-JTQLQIEISA-O	262.307	-1.242	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1F	4127199	IXJSKGVGPNZCGA-UAKXSSHOSA-N	262.193	-2.713	0	40	CAAB	
O=c1c2c(ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)no[n+]2[O-]	4293830	JICWZYLSTGHGRC-HFXAWCPLSA-N	286.200	-3.371	0	40	CAAB	
O=c1ccn([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]1	4918789	UPHZGRSLNIQXEG-XRRXOLGASA-N	258.230	-2.462	0	40	CAAB	
O=C1NC(=O)C(CC2C(=O)NC(=O)NC2=O)C(=O)N1	5368787	OGOQOKAXHCOJLP-UHFFFAOYSA-N	268.185	-2.659	0	40	CAAB	
O=c1cc(Cl)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5662547	RQWJOPIZZSUGDC-JMNMSDNXSA-N	262.649	-1.492	0	40	CAAB	
COc1cc(S(N)(=O)=O)c(OC)cc1S(N)(=O)=O	85344921	LDMUICFIKBGNAN-UHFFFAOYSA-N	296.326	-1.001	0	40	CAAB	
CSCC[C@@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	4772824	RVYROZPGBCVYJK-PRJMDXOYSA-N	283.371	-1.060	0	40	CAAB	
O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1	5600702	AGZXTDUDXXPCMJ-CXNFULCWSA-N	253.276	-2.823	0	40	CAAB	
Cn1cc(NC(=O)Cn2ccc(=O)n(C)c2=O)cn1	25310629	QODWSTJFRSSDJQ-UHFFFAOYSA-N	263.257	-1.081	0	40	CAAB	
CNC(=O)[C@@H]1CN(C(=O)CNC(C)=O)CCN1C	257318613	VORYAEHGMUJUBS-VIFPVBQESA-N	256.306	-1.989	0	40	CAAB	
CCOC(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O	217362688	TYYNCIXWJWPTOM-YUMQZZPRSA-N	267.303	-1.405	0	40	CAAB	
O=C(NC[C@@]1(O)COCCN(CCO)C1)c1cnccn1	257241736	HZKGKHJTDGYDGN-ZDUSSCGKSA-N	296.327	-1.738	0	40	CAAB	
COCCNC(=O)C[C@@H]1SC[C@H](C(=O)OC)NC1=O	5031816	ZIIJRELDLUTOLZ-SFYZADRCSA-N	290.341	-1.088	0	40	CAAB	
Cn1c(=O)c2c(ncn2[C@H]2CCOC2=O)n(C)c1=O	6972394	RSUOBGMVCHIHCS-LURJTMIESA-N	264.241	-1.078	0	40	CAAB	
CN1C(=O)[C@H](NC(=O)C(=O)NCCO)c2ccccc21	9305149	FMJXJQYFBLXUPT-SNVBAGLBSA-N	277.280	-1.071	0	40	CAAB	
O=C1NCCCC[C@H]1NS(=O)(=O)N1CCOCC1	40527138	BLDKDIFPEIPZIM-SECBINFHSA-N	277.346	-1.178	0	40	CAAB	
O=C(Nc1ccccc1O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411509	ZQFWGRQXHGOOEF-GWOFURMSSA-N	287.268	-2.233	0	40	CAAB	
Nc1ccnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	36272175	NVUDDRWKCUAERS-AAQQEJRNSA-N	266.257	-1.375	0	40	CAAB	
CCS(=O)(=O)c1nnc(S(=O)(=O)CC)nn1	90475824	HXZGNPPVUQPTNU-UHFFFAOYSA-N	266.304	-1.146	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@]1(CO)O[C@@H](CO)[C@@H](O)[C@H]1O	4522828	BNZYRKVSCLSXSJ-POYYFJLXSA-N	297.271	-2.834	0	40	CAAB	
NC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O	4990801	JUWYSPSHBRXOGR-HFXAWCPLSA-N	282.260	-2.720	0	40	CAAB	in-vitro
CNC(=O)[C@@H]1COC2(CN(C(=O)N(C)C)C2)CN1C	306128876	HNKDYYZRRGTRJC-VIFPVBQESA-N	270.333	-1.201	0	40	CAAB	
O=[n+]1c([C@H](O)[C@H](O)[C@H](O)CO)cn(O)c2ccccc21	334157056	ZRLSDLNSFCPLAR-GRYCIOLGSA-N	283.260	-1.459	0	40	CAAB	
CC(C)C[C@H](N)C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	1569992529	ARZWJHLNHXHYNX-SCVMZPAESA-N	293.316	-2.453	0	40	CAAB	
O=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1	3975659	MQEPWBMWFIVRPS-MBOSOLAWSA-N	264.230	-2.882	0	40	CAAB	biogenic,in-vitro
COc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4823099	XGHALRBUKJYKLT-WDHZHIADSA-N	297.271	-1.971	0	40	CAAB	
Cn1c(=O)[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O	4880251	IVZZSSUMQQZPMW-FSIIMWSLSA-N	275.217	-4.153	0	40	CAAB	
CN1C[C@](O)([C@H](O)[C@H](O)[C@H](O)CO)SC1=S	5105948	PJYWOSZGVKJXLI-UAKXSSHOSA-N	269.344	-2.287	0	40	CAAB	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)O	36781806	RYMWIZMSOQQWBO-UHFFFAOYSA-N	252.292	-1.095	0	40	CAAB	in-vitro
O=C(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1cccnc1	247853417	IICUHEYBBXQUBK-PMXSCFQLSA-N	285.252	-2.575	0	40	CAAB	
Cn1c(O)nc(N2CC(C(=O)N3CCOCC3)C2)cc1=O	2298034796	LGDKQZWLONSKMH-UHFFFAOYSA-N	294.311	-1.219	0	40	CAAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1cnn(C)c1	72350860	IQCQZWZEPPDDJZ-SNVBAGLBSA-N	265.317	-1.078	0	40	CAAB	
CC(=O)N1CCC(O)(CN2CCO[C@@](C)(C(N)=O)C2)CC1	257236151	HAZSQHXDCHKLDX-CYBMUJFWSA-N	299.371	-1.064	0	40	CAAB	
N=C1N[C@@H]2[C@@H](N1)N(C=O)[C@H]1NC(=N)N[C@@H]1N2C=O	4416157	OFGLNUOVGCXFOI-FBXFSONDSA-N	252.238	-3.524	0	40	CAAB	
CCOC(=O)N(C[C@@H](O)CO)[C@@H]1CCS(=O)(=O)C1	217362944	LFJVZMLLSSVDLH-RKDXNWHRSA-N	281.330	-1.015	0	40	CAAB	
CCCCOC(=S)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	254308514	LFHBDQBNOIQVEP-JDDHQFAOSA-N	295.357	-1.523	0	40	CAAB	
CN(C)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	256016403	ZQTHOIGMSJMBLM-URJBTRRKSA-N	281.261	-3.381	0	40	CAAB	in-vitro
CN(C(=O)c1ncn[nH]1)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5674938	OGNNRVOFOWNKFX-BHBZPANOSA-N	288.260	-3.323	0	40	CAAB	
OC[C@@H](O)[C@@H](CO)N1CCNCCNCCNCC1	39002056	NXHUAYWRBFCZOA-VXGBXAGGSA-N	276.381	-3.215	0	40	CAAB	
CCOC(=O)CN1C(=O)C(=O)N(CC(=O)OCC)C1=O	223811022	DDGDWMYFDXSZIH-UHFFFAOYSA-N	286.240	-1.097	0	40	CAAB	
COC[C@@H](C)NC(=O)Cn1ccc(=O)n(C)c1=O	40513883	HEDXUMPFBZSULC-MRVPVSSYSA-N	255.274	-1.302	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2N)c(=O)[nH]1	78175062	ROPTVRLUGSPXNH-GJZVLKFRSA-N	282.260	-2.720	0	40	CAAB	
CC(C)C[C@@H](N)C(=O)O[C@@H](N)C(=O)NCCN(C)C	1704453	XCGJJOPOEMVPSK-NXEZZACHSA-N	274.365	-1.134	0	40	CAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@@H]1O	3135437	QCDAWXDDXYQEJJ-XEVJOGTHSA-N	269.236	-1.003	0	40	CAAB	
NC(=O)C(NC(=O)NCCc1cccnc1)C(N)=O	29734143	VLSRDDNTCPYXMP-UHFFFAOYSA-N	265.273	-1.738	0	40	CAAB	
O=C([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)N1CCOCC1	34064729	MQDTXDVZHGTKQS-BDNRQGISSA-N	265.262	-3.719	0	40	CAAB	
O=S1(=O)C[C@@H](NCCCN2CCOCC2)[C@@H](O)C1	1771823	MRUSFGXEQJNQMH-MNOVXSKESA-N	278.374	-1.544	0	40	CAAB	
CO[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	2516143	SXUXMRMBWZCMEN-ZITKLIBNSA-N	258.230	-2.198	0	40	CAAB	
O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2OC3(CCCCC3)O[C@@H]12	4100788	SOONKKMMJCQOLI-HQPKYVJOSA-N	260.286	-1.112	0	40	CAAB	in-vitro
O=c1ccn([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]1	4918802	UPHZGRSLNIQXEG-BUVSBJAHSA-N	258.230	-2.462	0	40	CAAB	
CC1(C)C[C@@]2(CCO1)NNC(=O)[C@H]1C(=O)NNC(=O)[C@@H]12	5823719	UHHCYTWNOWQKGX-NQYJQULFSA-N	282.300	-1.658	0	40	CAAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@H](n2cncn2)C1	72234942	BYNCKBNMATXIMM-SECBINFHSA-N	287.345	-1.009	0	40	CAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]c1=O	3838861	SNNBPMAXGYBMHM-JAGXHNFQSA-N	274.298	-1.174	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@H]1O	3870858	RYSMHWILUNYBFW-ZYGGXJFFSA-N	294.315	-1.530	0	40	CAAB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	4557137	DWRXFEITVBNRMK-VOQBNFLRSA-N	258.230	-2.543	0	40	CAAB	
O=C(O)[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	4946404	OHKLEIJCOJXRTB-NGJCXOISSA-N	260.177	-1.591	0	40	CAAB	
OC[C@@H]1O[C@@H](n2nnc3c(O)ncnc32)[C@@H](O)[C@@H]1O	14858555	NNCMCLOTZNUFJG-FULWYAMNSA-N	269.217	-2.462	0	40	CAAB	
CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	38599716	FPUGCISOLXNPPC-LEIICMHDSA-N	281.272	-1.326	0	40	CAAB	
O=CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)C(=O)C1	217397446	WIEQADVPQROJEN-SFYZADRCSA-N	262.287	-2.555	0	40	CAAB	
CNc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[nH]nc12	12501544	JRRNRCMIBCSOIH-IFBATDGPSA-N	281.272	-1.451	0	40	CAAB	
CS(=O)(=O)N1CCCN(c2ccc3nnnn3n2)CC1	22530497	UBPVOQTXXRTBNM-UHFFFAOYSA-N	297.344	-1.009	0	40	CAAB	
NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)O	4899434	SZEOBSAZWJLOGY-VGMNWLOBSA-N	285.300	-2.018	0	40	CAAB	in-vitro
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@@H]2O)c(=O)[nH]1	6585366	VDOWHLFGBWKXJC-AOTGGKNNSA-N	285.235	-1.710	0	40	CAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/Nc1ccccc1	14586680	MAKRUZFBMOBWLJ-HZQLZXBISA-N	270.285	-1.480	0	40	CAAB	
Nc1nccc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	35395341	DBZQFUNLCALWDY-YXYNTAJPSA-N	266.257	-1.375	0	40	CAAB	
CNC(=O)NC(=O)Cn1nc(-n2cncn2)ccc1=O	40539738	XNTBDLVJIXMNGP-UHFFFAOYSA-N	277.244	-1.720	0	40	CAAB	
OCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	3874928	NGFMICBWJRZIBI-QWQWKMKNSA-N	286.280	-1.642	0	40	CAAB	
Cc1c(O)c(=O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5496524	RYWYYPYGPHEYCG-VFRUTBLMSA-N	257.242	-1.526	0	40	CAAB	
NC(=O)NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NC(N)=O	18153818	YTYZDJRGZVLIRF-RNGGSSJXSA-N	266.257	-1.186	0	40	CAAB	
CN1CCN(C(=O)CNC(=O)c2ccnn2C)CC1	96192316	GRIUTFMXVFRRHY-UHFFFAOYSA-N	265.317	-1.076	0	40	CAAB	
O=C1C=C[C@@H]2NN=N[C@@H]2N1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	245241217	YZGLTMFCRMXBAC-AAHCDPGOSA-N	270.245	-2.511	0	40	CAAB	
COCC(=O)NC[C@]1(O)CN(C2CCOCC2)C[C@H]1O	257200629	AEDXKSBOPKLBKM-YPMHNXCESA-N	288.344	-1.664	0	40	CAAB	
CN(C)[C@@H]1CN(C(=O)CN2CCCC2=O)C[C@H]1O	257288956	PWKNPXDSNYOPKY-NXEZZACHSA-N	255.318	-1.258	0	40	CAAB	
COc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1F	4962586	QCWNERCOUADAAT-SZACMFPPSA-N	276.220	-1.998	0	40	CAAB	
C[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@@H](O)[C@@H]1O	5390012	HXTSROMHHXTVDO-TUINKIHRSA-N	293.283	-1.249	0	40	CAAB	
Cc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16980250	SOTIPZUHKSPAMN-YRCUVVFSSA-N	282.256	-1.960	0	40	CAAB	
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O	25992847	FZNCGRZWXLXZSZ-WYCDGMCDSA-N	267.278	-4.492	0	40	CAAB	in-vitro
COCC(=O)NC[C@@]1(O)COCCN(C(=O)CCN)C1	257305773	SRLXXNRIDDXXLL-LBPRGKRZSA-N	289.332	-2.312	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4963897	VDCSDPLTVLHWGL-FJFJXFQQSA-N	283.244	-2.687	0	40	CAAB	
Cn1nc(NCCC(=O)N2CCCC2)c(=O)n(C)c1=O	12813638	KHZGRYGJIQVNGJ-UHFFFAOYSA-N	281.316	-1.097	0	40	CAAB	
CNC(=S)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1	40166343	BDVQDWSCKBYJPR-YFKPBYRVSA-N	272.373	-1.403	0	40	CAAB	
CCC1(CCNC(=O)CN)C(=O)NC(=O)NC1=O	1752370	MJYDDZFJEDKCTH-UHFFFAOYSA-N	256.262	-1.786	0	40	CAAB	
O=C(O)CNC(=O)NCCNC(=O)NCC(=O)O	3047963	YVBXDFHBGMQBGV-UHFFFAOYSA-N	262.222	-2.246	0	40	CAAB	
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4023499	WVGPGNPCZPYCLK-CIPNSKCISA-N	295.299	-1.496	0	40	CAAB	
C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	5957713	RBDJKEOQHJJERX-CIUDSAMLSA-N	296.327	-1.754	0	40	CAAB	
CCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	12232387	RGZKYDKQAWFZDV-UHFFFAOYSA-N	253.262	-1.153	0	40	CAAB	
C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@@H]1N(C)C	84714333	PJQZKCHYXCHDQM-MNOVXSKESA-N	294.355	-1.045	0	40	CAAB	
CN(C)c1nc2c(c(O)nc(=O)n2C)n1CC(=O)O	618257391	WTXNYRNOTTWSEG-UHFFFAOYSA-N	267.245	-1.014	0	40	CAAB	
COC(=O)COc1nc2c(c(=O)n(C)c(=O)n2C)n1C	87196	BHYZAFNKWYOGGT-UHFFFAOYSA-N	282.256	-1.478	0	40	CAAB	biogenic
Nc1ncnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4707895	OAUKGFJQZRGECT-FULWYAMNSA-N	268.233	-2.585	0	40	CAAB	
CS(=O)(=O)N1CCC(C(=O)NCCO)CC1	16248460	CWQVEPDRXKQQTN-UHFFFAOYSA-N	250.320	-1.234	0	40	CAAB	
O=S1(=O)C[C@H](O)[C@@H](NCCN2CCOCC2)C1	19791848	BLNBPZISRSGEQR-UWVGGRQHSA-N	264.347	-1.934	0	40	CAAB	
C[C@@]1(O)[C@@H](n2cnc3c(N)ncnc32)O[C@@H](CO)[C@H]1O	34173141	PASOFFRBGIVJET-FODUQWCDSA-N	281.272	-1.590	0	40	CAAB	
Cn1ccc(C(=O)N2CCN(CC(N)=O)CC2)cc1=O	47628855	MNLBXZWLRBTZDT-UHFFFAOYSA-N	278.312	-1.372	0	40	CAAB	
CNC(=O)NC(=O)CCn1cnc2c(cnn2C)c1=O	58247898	ZGATWVKISOKRFM-UHFFFAOYSA-N	278.272	-1.024	0	40	CAAB	
CC(C)NC(=O)CN1CCCN(S(N)(=O)=O)CC1	65443411	GCWGLUBGWNXOOB-UHFFFAOYSA-N	278.378	-1.278	0	40	CAAB	
O=S(=O)(O)N(S(=O)(=O)O)S(=O)(=O)O	256342029	KCGUMCUABUTCJM-UHFFFAOYSA-N	257.223	-2.303	0	40	CAAB	
O=C(O)c1ccccc1N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	3999617	MRAJLOPDLYILFT-OOCWMUITSA-N	299.279	-1.403	0	40	CAAB	biogenic
C[C@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N)C(=O)O	4521704	MSFSPUZXLOGKHJ-YOQZMRDMSA-N	251.235	-2.758	0	40	CAAB	in-vitro
NC(=O)CN1CCC(NC(=O)N2CCOCC2)CC1	43643565	QBKYAYUUFFAXKS-UHFFFAOYSA-N	270.333	-1.022	0	40	CAAB	
CCOC(=O)[C@@H]1C(=O)N(CCOC(C)=O)C[C@H]1O	55167385	FGOYRZDJYJGTSP-BDAKNGLRSA-N	259.258	-1.068	0	40	CAAB	
CS(=O)(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	257317480	VJWZBWDUUYGFBC-JTQLQIEISA-N	272.330	-1.033	0	40	CAAB	
O=C1c2ccccc2[C@@]2(O)Nc3[nH]c(=O)[nH]c(=O)c3[C@@]12O	351018	SHOWDRCJBCGVQW-OLZOCXBDSA-N	287.231	-1.282	0	40	CAAB	
OC[C@@H]1O[C@H](n2nnc3c(O)ncnc32)[C@H](O)[C@@H]1O	4880522	NNCMCLOTZNUFJG-PXMDKTAGSA-N	269.217	-2.462	0	40	CAAB	
CC1(C)C[C@]2(CCO1)NNC(=O)[C@@H]1C(=O)NNC(=O)[C@H]12	5024944	UHHCYTWNOWQKGX-WSFZALMZSA-N	282.300	-1.658	0	40	CAAB	
O=C1NC(=O)[C@@H]2NC(=O)N(C(=O)c3cccnc3)[C@@H]2N1	6829168	KWEKYZOVFUJCGQ-RQJHMYQMSA-N	275.224	-1.219	0	40	CAAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@H]2C(=O)O)c1=O	37435396	IZDQSHLGECCWJT-QMMMGPOBSA-N	281.268	-1.377	0	40	CAAB	
NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21	67897704	ICVWDLABRRTUTO-BDAKNGLRSA-N	279.300	-1.693	0	40	CAAB	biogenic,in-vitro
Cn1nccc1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257215658	CRBNHQTYLCDLBZ-VXNVDRBHSA-N	288.329	-1.845	0	40	CAAB	
O=C(O)COCCOC(=O)CNC(=O)COCCO	2060999760	DHGFWQLTYOMJHY-UHFFFAOYSA-N	279.245	-2.244	0	40	CAAB	
OC[C@@H](O)[C@@H]1O[C@@H](c2ccco2)O[C@H](CO)[C@@H]1O	4743018	YZNXOCVTNIERFC-OLSRCRKSSA-N	260.242	-1.231	0	40	CAAB	
COC(=O)[C@H](CSC[C@H](O)[C@@H](O)CO)NC(C)=O	65748969	PVFUHIGCVXFCNR-CIUDSAMLSA-N	281.330	-1.889	0	40	CAAB	in-vitro
CCC(=O)N(CCO)CCN[C@@H]1CCS(=O)(=O)C1	217346146	KVXUZJXNTRTLFA-SNVBAGLBSA-N	278.374	-1.006	0	40	CAAB	
CN1CCN(C(=O)c2ccn(C)n2)C[C@H]1C(N)=O	257295601	QZCOPNLOVVYSEA-VIFPVBQESA-N	251.290	-1.338	0	40	CAAB	
CN1C[C@@]2(COCCN(C(=O)C3CC(O)C3)C2)OCC1=O	1614940532	DOHONJFKNHTCDN-QIMFLAQGSA-N	298.339	-1.157	0	40	CAAB	
CC[C@H](C)NC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21	807770	LUBLJNNKQRFOKK-ARDNSNSESA-N	255.278	-1.109	0	40	CAAB	
NS(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1	19815569	BTKYRHMEJJKOHA-UHFFFAOYSA-N	286.357	-1.157	0	40	CAAB	
CN1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	20330546	ZWTJZSFDRNSUAS-UHFFFAOYSA-N	292.343	-1.361	0	40	CAAB	biogenic
COCCN1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O	1565555939	JTMCHZVOLDCHPK-ZJUUUORDSA-N	293.327	-1.008	0	40	CAAB	
Nc1ncnc2c1ncn2[C@H]1OC[C@H](N)[C@H]1CO	1569989265	LWJNHKRHRBZWPZ-KORWRZNCSA-N	250.262	-1.127	0	40	CAAB	
CCCCCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4692129	HXYXZDBHBFMFTN-CFVLRQLYSA-N	277.317	-1.517	0	40	CAAB	
NC(=O)C1=NO[C@@H](C(N)=O)[C@H]1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5495944	FNKVTBLSYXYAJX-VGOXBOBRSA-N	289.244	-4.191	0	40	CAAB	
NC(=O)NCP(=O)(CNC(N)=O)CNC(N)=O	5502102	ONTOHIAKPGMRGC-UHFFFAOYSA-N	266.198	-1.773	0	40	CAAB	
O=c1cc(Cl)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5662546	RQWJOPIZZSUGDC-UKXFAHBVSA-N	262.649	-1.492	0	40	CAAB	
CN1C(=O)N2CN3CCN(C3)CN3C(=O)N(C)C1C23	19324788	PWNHUBFVTFXVGR-UHFFFAOYSA-N	266.305	-1.123	0	40	CAAB	
CNC(=O)CN1CCN(C(C)=O)C[C@H](C(N)=O)C1	205690075	OZVVKYYGUKBIHR-SECBINFHSA-N	256.306	-2.002	0	40	CAAB	
CNc1ncc(CN[C@@H](CC(N)=O)C(=O)O)cn1	218763412	IEUCBCZCUCFSPM-ZETCQYMHSA-N	253.262	-1.064	0	40	CAAB	
Cn1c(=O)c2[nH]c(SCC(N)=O)nc2n(C)c1=O	420817	HROBACDTDDWINR-UHFFFAOYSA-N	269.286	-1.462	0	40	CAAB	
CO[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(N)nc1=O	4556824	RFCQJGFZUQFYRF-DBNIFQIXSA-N	257.246	-1.909	0	40	CAAB	
Nc1c2[nH]nc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-]	4830850	HZMOFMRIURBVFZ-PQZFFIDOSA-N	283.244	-2.673	0	40	CAAB	
CNC(=S)N(C)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	16189302	VQNZIAROMKEJLZ-BNHYGAARSA-N	251.308	-2.634	0	40	CAAB	
Cn1c(N)c(NCCN2CCOCC2)c(=O)n(C)c1=O	96517619	TVNBBEMDITVMQD-UHFFFAOYSA-N	283.332	-1.590	0	40	CAAB	
CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	217348355	OPFVTNVACFXDHY-NXEZZACHSA-N	276.358	-1.302	0	40	CAAB	
CNC(=S)N(C)N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	254415924	VQNZIAROMKEJLZ-VWDOSNQTSA-N	251.308	-2.634	0	40	CAAB	
O=C(c1cncnc1O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257279093	OEZUULDCXQSDPK-GHMZBOCLSA-N	294.311	-1.300	0	40	CAAB	
Cc1nc2c(c(=O)n1C)CN(C[C@@]1(O)CNCCOC1)C2	77554972	OLWXJMWYLOEKRD-AWEZNQCLSA-N	294.355	-1.245	0	40	CAAB	
CC(=O)N1CCN(CC(N)=O)C[C@H](C(=O)N(C)C)C1	257309497	UBEIWMYQRITECM-JTQLQIEISA-N	270.333	-1.660	0	40	CAAB	
CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	4043400	OULDILXOVFVVGR-YVVIHVBMSA-N	277.317	-1.255	0	40	CAAB	biogenic
C[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H](O)[C@@H]1O	16926920	RSNBCGPCWSPXDC-FYSMDQAHSA-N	282.256	-1.880	0	40	CAAB	
CN1C(=O)C[C@H](N2CCN(CC(N)=O)CC2)C1=O	20171953	UJKPYGJVRUTPBK-QMMMGPOBSA-N	254.290	-2.153	0	40	CAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)c2ccccc2)[C@@H]1O	4530897	VWNKBCLRMDAUFW-ILOGHGLZSA-N	297.307	-1.130	0	40	CAAB	
O=c1nc(NO)cnn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4880110	MFWQZOOSIZPUQD-UISOVIGQSA-N	260.206	-2.949	0	40	CAAB	
Nc1nccnc1C(=O)N[C@H]1CCS(=O)(=O)C1	23027344	HGFJUCWENLQZBR-LURJTMIESA-N	256.287	-1.024	0	40	CAAB	
O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	138816449	BGOFCVIGEYGEOF-RXGFPQBGSA-N	284.264	-1.322	0	40	CAAB	biogenic,in-vitro
NC(=O)c1ccc(S(=O)(=O)N2CCNCC2)o1	32627634	OXIAPQGSCKWZLP-UHFFFAOYSA-N	259.287	-1.028	0	40	CAAB	in-vitro
CN(C)C(=O)CO[C@H]1COCCN(S(C)(=O)=O)C1	96296519	ABXXGNZQYNHFQH-SECBINFHSA-N	280.346	-1.248	0	40	CAAB	biogenic,in-vitro
O=[N+]([O-])NC1=N/C(=C2\N=C(N[N+](=O)[O-])NN2)N=N1	409415774	FELWUPKVKNRWJO-UPHRSURJSA-N	256.142	-2.039	0	40	CAAB	
CNC(=O)CN1CCN(c2ncnc3c2nnn3C)CC1	13533911	GGICDPPTXVRTOA-UHFFFAOYSA-N	290.331	-1.374	0	40	CAAB	
CS(=O)(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	4964005	HFMOCLBMIQKLAD-VZFHVOOUSA-N	279.274	-2.707	0	40	CAAB	
Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33831997	XHEKEYHCIIMZRR-UJPOAAIJSA-N	286.280	-1.121	0	40	CAAB	biogenic,in-vitro
CCN1CCN(C(=O)N[C@H](C(=O)O)[C@H](C)O)C(=O)C1=O	39329089	ZHSHILPNZJXHGF-BQBZGAKWSA-N	287.272	-1.779	0	40	CAAB	
CC(=O)N[C@@H]1CN(C(=O)CCn2ccnc2)C[C@H]1O	257253022	JXHFSWDPRKDSOS-GHMZBOCLSA-N	266.301	-1.019	0	40	CAAB	
O=C1C[C@@H](N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C(=O)N1	104185650	QVKZOVRBGVUMJV-IEBFDSJVSA-N	264.237	-1.436	0	40	CAAB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	4557136	DWRXFEITVBNRMK-YYWONIAYSA-N	258.230	-2.543	0	40	CAAB	
[N-]=[N+]=N[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@@H]1O	83301154	MRUKYOQQKHNMFI-PSQAKQOGSA-N	269.217	-1.534	0	40	CAAB	
COC(=O)CS(=O)(=O)[C@H]1CCS(=O)(=O)C1	4795834	BXIOUILWECCHQC-LURJTMIESA-N	256.301	-1.239	0	40	CAAB	
N[C@H](C1SCCS1)[C@@H](O)[C@H](O)[C@H](O)CO	5086090	PCIPSJRQDOUXBN-XZBKPIIZSA-N	255.361	-1.805	0	40	CAAB	
CNC(=O)[C@@]1(C)CN(C(=O)CN2C(=O)CNC2=O)CCO1	257309678	UBXITZPFRUUGIY-GFCCVEGCSA-N	298.299	-2.098	0	40	CAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O	77269635	KHSNVBRWHNOPEI-IGORNWKESA-N	261.274	-1.279	0	40	CAAB	in-vitro
O=C(O)CN(CC(=O)O)C(=O)CCN1C(=O)C=CC1=O	95828711	WGKBLBPWMDGTDE-UHFFFAOYSA-N	284.224	-1.701	0	40	CAAB	
CNC(=O)[C@H]1CN(C(=O)CNC(C)=O)CCN1C	257318612	VORYAEHGMUJUBS-SECBINFHSA-N	256.306	-1.989	0	40	CAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)cc1F	21950	ABSZGUKVQXZPRF-XAMCCFCMSA-N	276.220	-2.323	0	40	CAAB	
OC[C@@H](O)[C@@H]1O[C@H](OC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O	104182616	OFBGAEXJCHDRTH-QKFSQAGISA-N	292.328	-1.504	0	40	CAAB	
NS(=O)(=O)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	227275671	QHZQZBUFBRMQIN-AXMZGBSTSA-N	260.271	-1.171	0	40	CAAB	
CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238755582	DMALNKYCYUUBGC-OVHRRVLLSA-N	250.291	-1.151	0	40	CAAB	biogenic,in-vitro
CCOC(=O)N[C@H]1O[C@@H](C(N)=O)[C@@H](O)[C@@H](O)[C@H]1O	4916718	FPYAXCWXWKUKSA-OKTNJRDYSA-N	264.234	-2.975	0	40	CAAB	
CO[C@@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO	79125058	RYAFZRROCNNRFK-LEIICMHDSA-N	281.272	-1.326	0	40	CAAB	
CCOCCN1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1	257257864	KRKALJHJZAULAX-SNVBAGLBSA-N	293.389	-1.298	0	40	CAAB	
Nc1nn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncccc12	3852649	OANMEFBTIUXIMC-RFOGZPIASA-N	266.257	-1.375	0	40	CAAB	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(C)c1=O	4428195	JCVDICFLPGDHAT-DJLDLDEBSA-N	256.258	-1.504	0	40	CAAB	in-vitro
OCCN(CCO)CCN1CCN(CCO)CC1	19366015	JRCHHZYXSRUQSE-UHFFFAOYSA-N	261.366	-2.117	0	40	CAAB	
O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1CCN1CCOCC1	19626518	NYOJYEVWVZGKJK-MNOVXSKESA-N	288.369	-1.036	0	40	CAAB	
O=c1[nH]c2ccccc2nc1[C@@H](O)[C@H](O)[C@H](O)CO	35193503	PYXAXZHIDRQANX-FBIMIBRVSA-N	266.253	-1.329	0	40	CAAB	
C[C@@]1(C(N)=O)CN(C(=O)CNS(C)(=O)=O)CCO1	1848356098	FQELXEHBVMVOHI-VIFPVBQESA-N	279.318	-2.362	0	40	CAAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3872578	HBUBKKRHXORPQB-FULWYAMNSA-N	285.235	-1.841	0	40	CAAB	
O=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-]	8214646	BRBAEHHXGZRCBK-UHFFFAOYSA-N	271.138	-1.410	0	40	CAAB	in-man
NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1	13548506	MAKBMGXNXXXBFE-TURQNECASA-N	256.258	-1.986	0	40	CAAB	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H]1O	71757338	IBYWUFHJUDTSOC-RXUAOQPESA-N	281.228	-1.888	0	40	CAAB	
CN(C)CCCNc1c(N2CCN(C=O)CC2)c(=O)c1=O	101709179	GQPLHBUUCVKALF-UHFFFAOYSA-N	294.355	-1.075	0	40	CAAB	
CC(=O)Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	1078602	NIDVTARKFBZMOT-PRQTWWFRSA-N	285.256	-2.187	0	40	CAAB	
CNC(=O)NC(=O)CN1CCC[C@H]1C(=O)N(C)C	22014086	YNAWIKLBFPSCGO-QMMMGPOBSA-N	256.306	-1.005	0	40	CAAB	
CCOC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)OCC	4692183	VYFOOXBIRRKSIH-XAMCCFCMSA-N	266.246	-2.444	0	40	CAAB	
NC(=O)c1ccc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	34633968	JLEBZPBDRKPWTD-CDLYGTGVSA-O	255.250	-2.316	0	40	CAAB	
COCCS(=O)(=O)N1CCN(C(=O)CO)CC1	95461829	QPPQOAJXJSZUJU-UHFFFAOYSA-N	266.319	-1.901	0	40	CAAB	
O=S1(=O)C[C@H]2N[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]2C1	217416131	NXTOLUUGNGIAKO-XUTVFYLZSA-N	266.344	-2.490	0	40	CAAB	
C[C@H](O)C(=O)NCCC[C@@H](NC(=O)[C@@H](C)O)C(=O)O	247903476	BNYPLFCTHFPFQZ-XLPZGREQSA-N	276.289	-1.786	0	40	CAAB	
CC(=O)N[C@H]1CO[C@@H](CN2CCCN(C(C)=O)CC2)[C@@H]1O	514288989	LVUJMMBQMUFBFD-MELADBBJSA-N	299.371	-1.195	0	40	CAAB	biogenic,in-vitro
COC(=O)[C@H]([C@@H](C(=O)OC)n1cncn1)n1cncn1	3051794	GZEDSIUHGRRAHL-YUMQZZPRSA-N	280.244	-1.002	0	40	CAAB	
C[C@H](O)C(=O)NCCOCCOCCNC(=O)[C@H](C)O	4101914	DMHQAQIDRHQQRB-UWVGGRQHSA-N	292.332	-1.986	0	40	CAAB	
CN1CCN(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	6178739	IJANTBBLMDERGZ-YTWAJWBKSA-N	281.312	-1.081	0	40	CAAB	
O=c1[nH]nc(S(=O)(=O)N2CCOCC2)c(=O)[nH]1	8649156	KUFLXDRVEPSQKJ-UHFFFAOYSA-N	262.247	-2.521	0	40	CAAB	
COCCCNC(=O)CN(C)S(=O)(=O)N(C)C	225961788	RPYQKKADIUWSMU-UHFFFAOYSA-N	267.351	-1.123	0	40	CAAB	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	3869968	NYHBQMYGNKIUIF-HAVMAKPUSA-N	283.244	-2.687	0	40	CAAB	
Nc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3873958	HDZZVAMISRMYHH-MCHASIABSA-N	266.257	-1.375	0	40	CAAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4015531	UGQMRVRMYYASKQ-HGOUYRHRSA-N	268.229	-2.269	0	40	CAAB	
C=CC(=O)N[C@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)O	4713873	WPCNEQNPBYEKHY-HTRCEHHLSA-N	283.327	-1.268	0	40	CAAB	
Nc1nc2c(ncn2[C@H](CO)OC(CO)CO)c(=O)[nH]1	6599587	BTDVRVFEWWTQLU-LURJTMIESA-N	285.260	-2.438	0	40	CAAB	
C[C@H](C(N)=O)N1CCN(S(=O)(=O)N2CCCC2)CC1	32777710	LUMNTBUBKBXOCB-SNVBAGLBSA-N	290.389	-1.182	0	40	CAAB	
O=C(O)CS(=O)(=O)CC(=O)NC[C@H]1CCCO1	58252092	KACUKYSGXYKPRF-SSDOTTSWSA-N	265.287	-1.219	0	40	CAAB	
COc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	90697736	ZXIATBNUWJBBGT-JVZYCSMKSA-N	274.229	-2.843	0	40	CAAB