smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H]1C(=O)[C@]2(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	2356460284	PDFITCQLYDDVKZ-DWYUOHBBSA-N	316.350	-1.192	0	1	DAAF	
O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	2356540768	KBOQXAVWJMJUBC-OOTJXSFTSA-N	300.263	-1.651	0	1	DAAF	
CO[C@H]1C[C@H](O)O[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356598349	NBMBWTIUOJARSX-LWMXQQOJSA-N	324.326	-2.686	0	1	DAAF	
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	5493613	UQSFUQLWOVFBKX-FXFBJLSPSA-N	318.351	-1.427	0	1	DAAF	
COc1nc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1C	38818254	JIIKLRHHEVLBIC-FJGDRVTGSA-N	302.287	-2.778	0	1	DAAF	
C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@@H]1O	64633881	QVRWXXYMZHICKL-VEYXNZIISA-N	310.299	-3.340	0	1	DAAF	in-vitro
O=C(O)[C@@H]1CCN1CC[C@@H](NCC[C@@H](O)C(=O)O)C(=O)O	71758291	CUZKLRTTYZOCSD-HRDYMLBCSA-N	304.299	-1.586	0	1	DAAF	endogenous,in-man
C[C@@]1(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CCCN1C(=O)CN	653762761	JHHKOEWFYWBFSA-HZMBPMFUSA-N	323.353	-1.139	0	1	DAAF	
O=C(O)c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356653891	KVRUHZSAKSIVTD-XUEPZPCASA-N	316.262	-1.731	0	1	DAAF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	5585583	JADDQZYHOWSFJD-BMYQGPEFSA-N	308.298	-1.836	0	1	DAAF	in-vivo
CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	27087093	NJRVVFURCKKXOD-MDSQIXJUSA-N	323.298	-3.218	0	1	DAAF	
Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1OC(F)F	27312553	DCMUJDNZPJSDOX-JAKMQLQISA-N	308.237	-1.235	0	1	DAAF	
N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(N)n1	169333311	NUBMJIMCEJISRG-PXBUCIJWSA-N	322.214	-2.327	0	1	DAAF	
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@@H]2N[C@H]2[C@H]1O	253648148	WKMVJSLNHCBTFR-ZJBGHGAKSA-N	304.347	-4.463	0	1	DAAF	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(CO)C(=O)[C@H]34)[C@H]2C(=O)N1CO	263606320	QSVYAVFXEIKNMM-ANUQAYGMSA-N	306.274	-2.096	0	1	DAAF	
COc1nc(=O)c(N)c(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]1	11592986	VSJOLCXIFHQZRD-KKDTVUEPSA-N	318.286	-3.428	0	1	DAAF	
O=C(CO)N[C@@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	13515194	VKPOEZPMXKUZBS-BIAPBZAGSA-N	317.187	-3.988	0	1	DAAF	in-vitro
COC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O	29320991	GZCHXQMOARVDAX-BQBZGAKWSA-N	303.315	-1.639	0	1	DAAF	
OC[C@@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	44699916	ILRCGYURZSFMEG-ZSLBOAEBSA-N	300.307	-1.249	0	1	DAAF	biogenic,in-vitro
COC(=O)Cn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)CCN2	82204830	CXXISVREFQQROF-UHFFFAOYSA-N	308.294	-1.043	0	1	DAAF	
CO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](C)O[C@@H](O)C[C@H]2OC)O[C@@H](C)[C@H]1O	238740909	VWWKHXRSGGBCIU-OVCFKWEGSA-N	322.354	-1.005	0	1	DAAF	
NC1=N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@@]3(O)CO	261527152	CFMYXEVWODSLAX-MADPUGKYSA-N	319.270	-5.520	0	1	DAAF	investigational
C[C@@H]1O[C@H](O)[C@H](C[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356809877	ATXMVBBNEURWKF-ONIKTVGWSA-N	320.294	-2.459	0	1	DAAF	
OC[C@H]1O[C@@H](n2cnc3c(NO)nc(Cl)nc32)[C@H](O)[C@@H]1O	13822850	AJQBSVAXODDVFF-UUOKFMHZSA-N	317.689	-1.108	0	1	DAAF	
Nc1c(C=O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	40408079	FKKKYMHYWVEGBL-JXOAFFINSA-N	323.198	-1.994	0	1	DAAF	
CC(C)[C@@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356474219	JAGLEOBXISHNNM-OIBJUYFYSA-N	300.315	-2.303	0	1	DAAF	
N=C1NC(=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](N)N1	2356719101	OJXJYCZNYLAJJN-ZGXSQLRISA-N	306.275	-4.890	0	1	DAAF	
C=C(O)N[C@@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2356780953	HDVLYWBHLOERTL-UOLFYFMNSA-N	301.188	-2.478	0	1	DAAF	
O=C(O)c1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14443425	TZPBMNKOLMSJPF-VGDATSSVSA-N	300.263	-1.437	0	1	DAAF	endogenous,in-man
OCC1=C[C@@H](N[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	14689492	OCTNNXHKAOLDJL-AZSQOPLBSA-N	321.326	-4.559	0	1	DAAF	
Cc1cn([C@H]2C[C@H](CO)N(CP(=O)(O)O)C2)c(=O)[nH]c1=O	45368086	BCVVBNIZARFJMT-DTWKUNHWSA-N	319.254	-1.412	0	1	DAAF	
Cc1c(O)cc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356456365	AXTQBXDFUAAFPD-FHUSYTEZSA-N	302.279	-1.415	0	1	DAAF	
N[C@@H](CCC(=O)N[C@H](Cn1ccc(=O)o1)C(=O)O)C(=O)O	13356169	XXZPYJHULCBZPT-NKWVEPMBSA-N	301.255	-1.797	0	1	DAAF	endogenous,in-man
Nc1nc(N)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17378237	KGNGTSCIQCLKEH-XLURKFKSSA-N	304.259	-3.887	0	1	DAAF	endogenous,in-man
COc1cc(OC)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356498790	JDTIMXKVYWJWHE-XHJNMGKDSA-N	316.306	-1.118	0	1	DAAF	
NC[C@H](CON)OC(=O)CCCNc1nc(N)nc(N)n1	64264823	MMRAMOSQOXCMJP-ZCFIWIBFSA-N	300.323	-2.011	0	1	DAAF	
COCC(=O)NC[C@@H]1O[C@H](CC(=O)NC(C)C)[C@@H](O)[C@H]1O	2356820748	FNZJOMBMFIWTQW-DTVLGXAZSA-N	304.343	-1.847	0	1	DAAF	
NCC(=O)N1CSC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O	28525525	GBJFYMUVXGJITE-NKWVEPMBSA-N	319.339	-1.719	0	1	DAAF	
O=c1ccn([C@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1	105105456	FOGRQMPFHUHIGU-YTQLPXDHSA-N	324.182	-2.735	0	1	DAAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	238746963	CBMZDPBVDFEWRY-LQFGBBPGSA-N	310.299	-3.342	0	1	DAAF	
O=C1O[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O	2356494196	VMBZDIQDNQIPAL-FMVGKLAASA-N	308.239	-2.944	0	1	DAAF	
OC[C@H]1O[C@H](n2cnc3c(O)n4ccnc4nc32)[C@H](O)[C@@H]1O	5117646	XDYDCPMXJSLDSX-FCKMSMMTSA-N	307.266	-1.604	0	1	DAAF	
CN[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](N)C[C@H]1O	238758424	HFHJESQWKHOOOE-FSCKFMEPSA-N	318.418	-2.408	0	1	DAAF	
O=C(O)C1=C[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)C1	2356419709	BAXKWEHXZWXSOG-VLPIFSSVSA-N	306.267	-3.053	0	1	DAAF	
O=C(O)C[C@@](O)(C[C@H](OP(=O)(O)O)C(=O)O)C(=O)O	2356671595	FALPOIVZVAYAKB-NOWQDGDBSA-N	302.128	-1.771	0	1	DAAF	
CCC1=C(C)C(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1=O	2356692080	IPUNBNMYMPOIEC-WPYQSKQHSA-N	301.295	-2.118	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@H]([C@H](O)C(=O)O)[C@H]1CN2C(=O)C[C@@H]2O1	5442521	LAYRWBLEHAAUDH-VUVUWQJZSA-N	315.326	-2.143	0	1	DAAF	in-vitro
CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)C(O)O)O1	27100394	JSXYZQKZYUBJRY-NUOMMBHWSA-N	309.271	-3.260	0	1	DAAF	
Cc1cn(CO[C@H](CP(=O)(O)O)[C@H](C)O)c(=O)[nH]c1=O	33493267	VMIBMPHRTBUFKV-JGVFFNPUSA-N	308.227	-1.254	0	1	DAAF	
CC(=O)O[C@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO	169335577	VMHCBARXJWMNTB-IQEPQDSISA-N	309.282	-1.409	0	1	DAAF	
O=c1[nH]c(=O)c2ncc(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2[nH]1	238744572	IZHUKSHKRISQGL-UUEMRFSQSA-N	314.254	-4.152	0	1	DAAF	
OC[C@H]1O[C@@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	238757451	KMIKSOYDDIZGBV-LQIMODHTSA-N	312.271	-4.758	0	1	DAAF	
O=C1NN[C@H](SC[C@@H]2NC(=O)[C@@H]3CCCC[C@@H]3N2)C(=O)N1	618013205	MMGGVTJKFGDUDM-OFHVYEONSA-N	313.383	-1.006	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@H]1O	2356488780	ZVUOWXAUNRUWMN-PFUQQEOKSA-N	312.271	-4.757	0	1	DAAF	
O=C1O[C@@H]2[C@H](CO)O[C@H](O)[C@H](O)[C@]2(O)C1=Cc1ccc(O)cc1	2356601301	RCKKMKCAIVGNCD-ZZVJUGKHSA-N	324.285	-1.498	0	1	DAAF	
O=C(O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14443427	TZPBMNKOLMSJPF-FBUUZDRASA-N	300.263	-1.437	0	1	DAAF	endogenous,in-man
O=C1O[C@H]([C@H](O)CO)[C@]2(O)Oc3cc(O)cc(O)c3[C@]12O	14652911	CNGYVGSYKOQCPS-ITNRJIJASA-N	300.219	-2.355	0	1	DAAF	biogenic
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](OP(=O)(O)O)O2)cc1F	25984662	GUSUGGMZODUXJY-JCGDXUMPSA-N	312.146	-1.609	0	1	DAAF	
COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OCC(=O)N(C)C	653823815	FIUFTJNHLAYZJY-ZJELKQJVSA-N	301.299	-2.210	0	1	DAAF	
Cc1nc(N(C)C)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	14590216	PJUJFYPFDCWJCC-PZWLIILKSA-N	309.326	-1.188	0	1	DAAF	
CO[C@@H]1O[C@H](Cn2cc(-c3cccnc3)nn2)[C@H](O)[C@H](O)[C@H]1O	49071467	SADSKWZMXUKGRE-MBJXGIAVSA-N	322.321	-1.206	0	1	DAAF	
CC(=O)N[C@H]1CS(=O)(=O)[C@H]2[C@@H](C(=O)O)C[C@@H](NC(=N)N)[C@H]12	169709973	HJCMUMQOQGPJPG-ULHDWMFZSA-N	318.355	-2.140	0	1	DAAF	
O=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	2356342957	HBVGYHUWOQIXHJ-IMFYSGRJSA-N	320.187	-4.538	0	1	DAAF	
N=C(N)N[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](N)[C@H]1O	2356626281	RCHWKUFHKPKXKQ-HOZKJCLWSA-N	300.208	-4.260	0	1	DAAF	
NC(=O)c1c(N)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1724904	HRHNKFTXLIBQPZ-QBDRUXMMSA-N	324.297	-2.694	0	1	DAAF	
NC(=O)CNc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	14920112	BLGGLLGDRXGJJC-BHNWBGBOSA-N	308.298	-1.636	0	1	DAAF	biogenic
NC(=O)C[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27638151	FNKQRHHGSNGCKW-MRVPVSSYSA-N	315.307	-1.608	0	1	DAAF	
NC[C@H]1O[C@H](O[C@@H]2CCN[C@H](CO)C[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	27753532	YBLQZBFUJDKESF-SVLATXMHSA-N	320.390	-3.824	0	1	DAAF	
CCSc1c(C(N)=O)ncn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49055036	QQIIQBVLQUQISK-UZRKRJFESA-N	303.340	-1.295	0	1	DAAF	
CC1CCN([C@@H]2[C@H](CNS(C)(=O)=O)O[C@H](CO)[C@H]2O)CC1	2356811303	BMSVXGQUQSNCFW-UMSGYPCISA-N	322.427	-1.243	0	1	DAAF	
O=C(O)c1ccccc1OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356841028	NEAYAFBUGKVJKD-OQEOFVATSA-N	300.263	-1.437	0	1	DAAF	
Nc1nc2c(ncn2OC[C@H]2CO[P@](=O)(O)CO2)c(=O)[nH]1	1905508	WRLWXLZLSDWDLE-YFKPBYRVSA-N	317.198	-1.311	0	1	DAAF	
Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C1=NCCO1	26487016	KZIAFMPNQRRMGU-JTFADIMSSA-N	311.298	-2.314	0	1	DAAF	
Nc1ncnc2c1c(C(=O)O)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49053715	PXDRCMSWLDNSQD-KAFVXXCXSA-N	311.254	-2.282	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@H]1O	2356488778	ZVUOWXAUNRUWMN-AEKXTQLTSA-N	312.271	-4.757	0	1	DAAF	
NC1=N[C@H](O)[C@H]2[C@@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO	238730568	CFMYXEVWODSLAX-TYIHNSRQSA-N	319.270	-5.520	0	1	DAAF	
CC(=O)OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@@H](O)[C@H]1N	2356394496	BJOZNDRNJJZHPZ-FUAHLNJTSA-N	309.271	-3.478	0	1	DAAF	
COC(=O)c1c(Cl)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	26488004	FPYPCUGENCVQAW-KQYNXXCUSA-N	319.701	-1.233	0	1	DAAF	
O=P(O)(O)C[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O	53683691	YBOWGOLYQKBCFB-BXKVDMCESA-N	308.116	-2.237	0	1	DAAF	in-vivo
O=C(O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356748093	UDDPEWPRKBWBMA-NKGMTQDZSA-N	314.246	-1.559	0	1	DAAF	
OC[C@]1(O)C[C@H](NC[C@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	25994502	JXMMSBGBIKHJSP-WCBJTDJXSA-N	313.350	-2.112	0	1	DAAF	
CC(=O)N[C@@H](CCCCN)C(=O)NCCCCNC(=N)N	95586440	DMOXDPYOYBVYRJ-NSHDSACASA-N	300.407	-1.000	0	1	DAAF	
CC(C)[C@H](C(=O)O)N(C[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O)N=O	263599795	JHNVKDQXPANPLJ-IRHRITDKSA-N	308.287	-2.120	0	1	DAAF	
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@@H]2O)OC[C@H](O)[C@H]1O	2356625164	CQAJMVMIABDADT-CHNSBXOTSA-N	324.282	-3.548	0	1	DAAF	
CS(=O)(=O)Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	6019445	OFUBWGLTPMSHFG-DJLDLDEBSA-N	320.323	-2.278	0	1	DAAF	
NC(=O)c1[nH]nc([C@H]2O[C@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c1O	26666648	JCKHDECTQGFJEJ-ZFOPGVJGSA-N	321.182	-1.469	0	1	DAAF	
C[C@@H]1CC[C@]2(O)[C@@]13C[C@@]1(O)O[C@@H](OC[C@@]2(CO)[C@@]1(C)O)[C@@H]3O	2356770894	KUKISUZDSVUJAS-CAJDRRNYSA-N	316.350	-1.297	0	1	DAAF	
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c2n1	27560108	MQNXBBSVJDKZGZ-TWOGKDBTSA-N	302.241	-1.123	0	1	DAAF	
O=c1ccn([C@@H]2O[C@H](CN3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1	40977201	PJCAMYRNNJAIMT-OJAKKHQRSA-N	311.338	-1.358	0	1	DAAF	
CONCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	87496323	RJUNHHFZFRMZQQ-FDDDBJFASA-N	319.339	-1.832	0	1	DAAF	in-vitro
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@H]1F	584905703	CRXNRBKQEXVRGM-RMDUJVAESA-N	324.353	-4.138	0	1	DAAF	in-vitro
CC(=O)OC[C@H]1O[C@@H]([n+]2ccc(Cl)c(O)n2)[C@H](O)[C@@H]1O	48998402	RJZHUGWZYHPUIB-TURQNECASA-O	305.694	-1.090	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	95911716	DIGNKQFJIIKEBA-RKQHYHRCSA-N	300.307	-1.249	0	1	DAAF	biogenic,in-vitro
CO[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	238778065	ZIWJTDXGUWDLMS-VJNWNIOVSA-N	324.326	-2.688	0	1	DAAF	
CCOC(=O)CNc1nnnn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	254080370	VJYDCIQASGUGEE-RSWFSCQZSA-N	303.275	-2.740	0	1	DAAF	
CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)NO)C=C[C@@H]1OC(C)=O	299818640	AABRCNRVOVLRHF-AEJSXWLSSA-N	324.311	-1.425	0	1	DAAF	
NS(=O)(=O)c1cccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12	586893599	VZPXFTWAXWYGER-HTQZYQBOSA-N	301.280	-1.311	0	1	DAAF	
N[C@@H](CCCCN[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	86022101	CFQJLIHMLCPJQF-HDBWYCHPSA-N	322.314	-2.950	0	1	DAAF	in-man
NC(=O)Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	105529981	QAFWZXHDJZQDCC-WHTRGPGFSA-N	324.297	-2.952	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	263620313	CKIPPJHUIHDREQ-UOLVNBIUSA-N	312.271	-4.758	0	1	DAAF	in-vitro
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1F	584905668	CRXNRBKQEXVRGM-ITWNYXCASA-N	324.353	-4.138	0	1	DAAF	in-vitro
C[S@](=N)(=O)CC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2356590437	NPPALQSPDYMHBI-RAARYLCESA-N	309.344	-1.185	0	1	DAAF	
NC[C@@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O	28021846	FSXMGFDJECXVNY-LYFYHCNISA-N	306.116	-1.094	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	28825577	VCTBNHVCBSUQPG-MRRNQDDQSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H]([C@H](O)CO)O1	64633787	NALGOKZMFWIXAS-HXUQBWEZSA-N	318.171	-3.260	0	1	DAAF	in-vitro
C[C@@]1(O)[C@H]2OC(=O)[C@@H](O)[C@]3(NC(N)=N[C@H](O)[C@H]3[C@@H]1O)[C@@H]2O	196191825	PJSIAXHRXKZYIN-NLMYMXDXSA-N	303.271	-4.650	0	1	DAAF	
OC[C@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356413026	KMIKSOYDDIZGBV-LYYHJFKMSA-N	312.271	-4.758	0	1	DAAF	
O=c1nc(NO)ccn1[C@@H]1C[C@@H](O)[C@@H](COP(=O)(O)O)O1	28252283	YKOWBJJOJNGCAD-JKMUOGBPSA-N	323.198	-1.198	0	1	DAAF	
C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	33821188	RBZIIHWPZWOIDU-BNNXMOBESA-N	321.326	-4.213	0	1	DAAF	in-vitro
NC(=O)c1c(COC2=C(O)C(=O)O[C@@H]2[C@@H](O)CO)no[n+]1[O-]	40429467	NPXIFCWHRFGHJW-MHTLYPKNSA-N	317.210	-3.028	0	1	DAAF	
Nc1nc([S@](N)=O)c2ccn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	40639708	FXTHHMXZHMXUCV-GSYBMHBFSA-N	313.339	-1.365	0	1	DAAF	
CC[C@](O)(C(=O)OC)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356460378	RSVYRIQEGLCWKW-RZKXGSKSSA-N	324.326	-2.495	0	1	DAAF	
C[C@H](O)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1	13477998	JOXSFRTWDJVKNF-AAEUAGOBSA-N	310.402	-1.087	0	3	DAAF	
O=C1NNC(=O)[C@@H]2[C@H](N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	49021386	MEKVVFMFHIEVED-KGYWRIBKSA-N	301.259	-4.192	0	1	DAAF	
CNc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O	66260017	RXOPXTKELHAWET-SNWGBXRCSA-N	311.298	-2.160	0	1	DAAF	
C=CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	73224583	AZDGKMAJTNBEJF-BLMTXZDNSA-N	321.282	-3.706	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	87527672	BUEBVQCTEJTADB-UHRIEWNGSA-N	312.271	-4.758	0	1	DAAF	in-vitro
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356474221	JAGLEOBXISHNNM-XVKPBYJWSA-N	300.315	-2.303	0	1	DAAF	
CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3cnc[nH]3)C2)C1=O	2356711415	YEDLTDOWWPWGJY-QWRGUYRKSA-N	305.338	-1.602	0	1	DAAF	
N=C(N)NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	15261332	AKAHWGGIUSJNNM-BQBZGAKWSA-N	303.319	-1.989	0	1	DAAF	endogenous,in-vitro
OCCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	33830172	QOGCASCQGJEYDO-MBJXGIAVSA-N	316.306	-1.894	0	1	DAAF	biogenic,in-vitro
CCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	101345259	NQRJFRVZMYWOAY-XESFAPMISA-N	316.358	-2.646	0	1	DAAF	
O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	238763446	KBOQXAVWJMJUBC-BZNQNGANSA-N	300.263	-1.651	0	1	DAAF	
O=C1CCn2ccc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21	141006478	DPMJANKSTKAYOQ-RGCYKPLRSA-N	313.306	-1.609	0	1	DAAF	
CCCCOC(=O)C[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	231935937	YUPCLHHTUNDMAN-LVYBWGIDSA-N	322.354	-1.075	0	1	DAAF	
COc1cc2c3c(c1)O[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587456154	SBQWIPQIDPIOJW-LFNVJSRFSA-N	310.302	-1.114	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCOCC1	2356312107	YYOPZNAHYQUKHF-VLEAKVRGSA-N	310.372	-2.643	0	1	DAAF	
O=C(O)[C@@H](O)CCN[C@@H](CCN[C@@H](CCO)C(=O)O)C(=O)O	13374807	QUKMQOBHQMWLLR-CIUDSAMLSA-N	322.314	-2.320	0	1	DAAF	in-man
Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N	95636173	PKXUUULOGWWIMV-MZEQXDKDSA-N	310.203	-2.224	0	1	DAAF	in-vitro
N=C1N[C@H](O)[C@H]2[C@@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@@]3(O)CO	238746892	CFMYXEVWODSLAX-KKWHBHLKSA-N	319.270	-5.310	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356538670	MXFNFDZCYXYDOE-VFPAIHOMSA-N	312.271	-4.758	0	1	DAAF	
COC(=O)[C@]1(C)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	61947239	HAOCHOREPXUNFW-QOBXEIRBSA-N	311.338	-1.401	0	3	DAAF	
O=C(O)c1ccccc1OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356841027	NEAYAFBUGKVJKD-OOTJXSFTSA-N	300.263	-1.437	0	1	DAAF	
C[C@@H](NC(=O)CCCC[C@H](NC(=O)CN)C(=O)O)C(=O)O	3581164	ZMQJQOKNTYQVHO-SFYZADRCSA-N	303.315	-1.336	0	1	DAAF	in-vivo
O=C(O)[C@H](CCN1CC[C@@H]1C(=O)O)NCC[C@@H](O)C(=O)O	14610450	CUZKLRTTYZOCSD-DJLDLDEBSA-N	304.299	-1.586	0	1	DAAF	endogenous,in-man
O=c1[nH]c(=O)n([C@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	29341896	XASGHKUSSKNFGM-ZAKLUEHWSA-N	321.127	-1.426	0	1	DAAF	
Nc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c2n1	49016343	YMULIFJHUYEEHV-KAFVXXCXSA-N	309.286	-2.565	0	1	DAAF	
NNc1nc(NN)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	71329726	YQXMBTNNMBTGJZ-UUOKFMHZSA-N	312.290	-2.991	0	1	DAAF	
COCCNC(=N)NCCC[C@H](N)C(=O)NS(C)(=O)=O	1857545592	HXDQLJWDFPZZSF-QMMMGPOBSA-N	309.392	-2.070	0	1	DAAF	
C=C(O)N[C@@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O	2356780950	HDVLYWBHLOERTL-HNEXDWKRSA-N	301.188	-2.478	0	1	DAAF	
NCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1	13800453	ZRXRKAYJXHMMIU-UHFFFAOYSA-N	308.345	-2.411	0	1	DAAF	
CNCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1	13800522	XHJBAXBHNNDAEE-UHFFFAOYSA-N	322.372	-2.150	0	1	DAAF	
N[C@@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	34620481	QIFGMZZTJRULMA-CSMHCCOUSA-N	319.314	-1.670	0	1	DAAF	
Nc1ncnc2c1ncn2[C@@H]1OC[C@H](OP(=O)(O)O)[C@H]1O	58638540	IJEJRDCFMFEDGL-AFEQZKEHSA-N	317.198	-1.224	0	1	DAAF	in-vivo
N=C(N)N[C@@H]1CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1	299839612	YYVXAXFBIPVEPU-SRVKXCTJSA-N	318.381	-1.587	0	1	DAAF	
COc1cc2c3c(c1)O[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](C2)C3=O	587456158	SBQWIPQIDPIOJW-PJQMTXISSA-N	310.302	-1.114	0	1	DAAF	
NC1=NC(=O)[C@@H]2[C@H](N=CN2CCOCP(=O)(O)O)C(O)=N1	27418944	GBCLSYVVOSOAKX-WDSKDSINSA-N	319.214	-1.969	0	1	DAAF	
CO[C@H](C[C@H](O)[C@]1(O)C[C@H](O)[C@H](OC)O[C@@H]1C)[C@@H](O)[C@H](C)O	2356766401	DPJADXJMXJQMMX-DOTWCUCFSA-N	324.370	-1.633	0	1	DAAF	
C=C(O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	2356781936	JVXDUMVCBMSFKZ-DWOUCZDBSA-N	301.188	-2.478	0	1	DAAF	
CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3[C@@H](N)CCN3C(=O)[C@@H]12	2356847109	OTSXXRMGDABPHA-GISOBZBCSA-N	312.395	-1.623	0	1	DAAF	
O[C@@H]1[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](O)[C@@H](O)[C@H]1O	13524192	QYNRIDLOTGRNML-DYKLEDGXSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
C[C@H]1O[C@H](OC[C@H]2NC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	40394693	PESKMWOASBCMRV-JGLDSSSWSA-N	309.315	-4.115	0	1	DAAF	
NC1=N[C@@H]2[C@H](COC(=O)NO)N=C(N)N3CCC(O)(O)[C@@]23N1	206507430	AGUPJSLCNZPQMF-LBACSGLVSA-N	315.290	-3.832	0	1	DAAF	endogenous,in-man
NC[C@@H]1C[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@@H](N)C[C@H](N)[C@@H](O)[C@H]2O)O1	238760884	NOBINJIDZDKGAE-GWNVPGOYSA-N	306.363	-4.086	0	1	DAAF	
CO[C@@H]1O[C@H](Cn2cc(C[C@@H](C)O)nn2)[C@H](O)[C@H](O)[C@H]1O	49072123	WQNWIIJJLFOLKQ-JXFKGSANSA-N	303.315	-2.345	0	1	DAAF	
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O	39797823	ILDSIMPXNFWKLH-KATARQTJSA-N	319.358	-2.213	0	1	DAAF	in-vitro
O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O	49808020	NGXUKXZESBWPFX-FRHKKKCUSA-N	317.294	-2.218	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	95619107	XSXQXHMPBBNYRD-SPQXAAKMSA-N	312.271	-4.758	0	1	DAAF	endogenous,world
O=c1ccn([C@@H]2O[C@H](CO)[C@H](P(=O)(O)O)[C@H]2O)c(=O)[nH]1	105530504	GLFLOZNLDYSPKW-CCXZUQQUSA-N	308.183	-2.667	0	1	DAAF	
NN[C@@H](CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O	28087524	KUSQOAPTZWBAQM-BQBZGAKWSA-N	305.287	-1.493	0	1	DAAF	
C[S@](=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	39614795	WXOJULRVRHWMGT-AUJXFNQISA-N	313.339	-1.594	0	1	DAAF	in-man
CCCCOC(=O)C[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85878314	YUPCLHHTUNDMAN-XDWXILOKSA-N	322.354	-1.075	0	1	DAAF	in-man
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2=NCNC=3N)[C@H](O)[C@@H]1O	473150925	NLIYLIWHXACAIO-FLNNQWSLSA-N	310.314	-4.157	0	1	DAAF	
O=c1[nH]c(O)c2nc(O)nc-2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	2356751820	PPXCGCOFZPGXMX-SAFLGMAISA-N	300.227	-2.906	0	1	DAAF	
COc1cc(CO)ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13481836	SIMPNXWTAVEOTO-MRTXSQPYSA-N	316.306	-1.634	0	1	DAAF	in-man
N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	33977440	OPINTGHFESTVAX-NKWVEPMBSA-N	302.335	-2.588	0	1	DAAF	endogenous,in-vitro
Nc1nc2[c-](c(=O)n1)N(O)[C@](O)([C@H](O)[C@@H](O)CO)[C@H](O)N2O	100205168	BICXQOSXIMHMIQ-HQZQEZHOSA-N	320.238	-4.736	0	1	DAAF	in-vitro
O=C(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	198414333	XWTGDGASXRARSP-XPORZQOISA-N	300.263	-1.651	0	1	DAAF	
O=C(CO)N[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O	2356312072	VKPOEZPMXKUZBS-HVLFGXPUSA-N	317.187	-3.988	0	1	DAAF	
C[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	40392939	DKJFJQMIIRUQNM-VGMNWLOBSA-N	313.358	-2.569	0	1	DAAF	
NC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	49110175	LOSRKKCSRWGBII-BOVONTJDSA-N	310.266	-2.565	0	1	DAAF	
Nc1ccn([C@@H]2CO[C@H](COP(=O)(O)O)[C@@H](O)C2)c(=O)n1	58632397	YMMHAKLJCAQJRS-BIIVOSGPSA-N	321.226	-1.374	0	1	DAAF	in-vitro
Nc1ncnc2c1c(O)nc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1857596665	RLKJPJHPQFWSFP-ZDXXOVOKSA-N	311.254	-2.914	0	1	DAAF	
OC[C@@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	25992997	IXFTUTFRGNVOPW-IWTMDLJTSA-N	313.350	-2.112	0	1	DAAF	
Nc1nc2c(ncn2CCOCCP(=O)(O)O)c(=O)[nH]1	38274535	KDWYBFCNTYIRFX-UHFFFAOYSA-N	303.215	-1.104	0	1	DAAF	in-vitro
Nc1nc2c(cc(Cl)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	49019993	FTECXQMVWOMEJW-CRKDRTNXSA-N	316.701	-1.428	0	1	DAAF	
CO[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(S)nc(N)nc32)[C@@H]1O	33604207	KQNMPWKRWUZIHC-HGOUYRHRSA-N	313.339	-1.037	0	3	DAAF	
Nc1nc(-c2cncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(=O)[nH]1	49089164	PWYADMBYGZFNAR-WKJUBOCMSA-N	309.282	-2.173	0	1	DAAF	
N=C(N)NCCC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	50026767	AKAHWGGIUSJNNM-NKWVEPMBSA-N	303.319	-1.989	0	1	DAAF	endogenous,in-vitro
O=C1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O	257567146	VMBZDIQDNQIPAL-RTEMXJBASA-N	308.239	-2.944	0	1	DAAF	endogenous,in-man
CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cncn3)[C@@H]2O)CC1	2356454102	YSLFPKQSVHVMET-RGDJUOJXSA-N	309.370	-1.012	0	1	DAAF	
CC1(C)C[C@@H]2[C@H](O)[C@](O)(CO)[C@]3(O)[C@H](O)[C@H](O)[C@@]3(C)[C@@H]2C1	2356599269	SDFCNZLZFKFVJW-XAQCNLOKSA-N	302.367	-1.391	0	1	DAAF	
C[C@H](Cn1nc2nc(N)[nH]c(=O)c2n1)OCP(=O)(O)O	3636943	IWBJWGPUBWGCDK-SCSAIBSYSA-N	304.203	-1.363	0	1	DAAF	
COC(OC)[C@@H]1O[C@@H](CO)[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	31897607	LQORNWXDTZHUCA-QCLAVDOMSA-N	316.310	-1.874	0	1	DAAF	
Nc1ncnc2c1c1cncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48999979	OPFZRLMDWPWDKM-HTVVRFAVSA-N	318.293	-1.432	0	1	DAAF	
C[C@@H](CN(C)CCO)Cn1cnc2c1c(=O)n(C)c(=O)n2C	84403362	GYHUHVAQUBVRNT-JTQLQIEISA-N	309.370	-1.006	0	1	DAAF	
C[C@@H]1CC[C@@]23O[C@@]4(O)C[C@]12[C@H](O)C(=O)OC[C@@]3(CO)[C@]4(C)O	2356409599	NBNBQHLNNLPHLN-DOZBXCHUSA-N	314.334	-1.089	0	1	DAAF	
Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n(CC(=O)O)c1=O	49020608	NKHKMLVOWFIIIG-AAQQEJRNSA-N	316.266	-2.985	0	1	DAAF	
CC(=O)N[C@H]1CS(=O)(=O)[C@H]2[C@H]1[C@H](NC(=N)N)C[C@@H]2C(=O)O	261105090	HJCMUMQOQGPJPG-QKAWAISNSA-N	318.355	-2.140	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O	2356288074	VHQDIVJIXPQZBY-SRVKXCTJSA-N	301.368	-1.151	0	1	DAAF	
OC[C@H]1O[C@H](Oc2cccc3oc(O)nc23)[C@@H](O)[C@H](O)[C@H]1O	2356377516	CCVDKQKBWMYTLX-BGOACCFOSA-N	313.262	-1.288	0	1	DAAF	
COC(=O)C[C@H](C[C@H](C)O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356542977	HIXHJQYDTOCADR-XNWCGCNYSA-N	308.327	-2.221	0	1	DAAF	
CC(C)(C)[C@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356560088	RZAGWJFGBMUIGY-GMSGAONNSA-N	314.342	-1.913	0	1	DAAF	
CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@@H](N)CN32)CC1	2356860288	UDTBESDJDMKYRT-UPJWGTAASA-N	309.414	-1.559	0	1	DAAF	
NS(=O)(=O)c1ccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2c1	586894260	ZJIIOQMAEQWTLX-JGVFFNPUSA-N	301.280	-1.311	0	1	DAAF	
O=C(O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	14586177	PRBPGFIPERGSFI-VYBYBXPPSA-N	314.290	-1.371	0	1	DAAF	endogenous,in-man
OC[C@]1(O)[C@@H](O)[C@@H](O)[C@@]2(CO)OCC(Nc3ccccc3)=N[C@@H]12	26579337	VCQTVMUCIZQHEV-AIEDFZFUSA-N	324.333	-1.914	0	1	DAAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@@H](O)[C@H]1O	36272749	XGPNUJPPWHGSPB-MRCNFZFLSA-N	322.325	-1.377	0	1	DAAF	
OC[C@@]1(O)C[C@H](NC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	25992427	ONPHRCLQNNGLIT-NJYCERHWSA-N	309.362	-1.132	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](OP(=O)(O)O)O2)cc1F	36175515	GUSUGGMZODUXJY-BFHQHQDPSA-N	312.146	-1.609	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CCN[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	40866226	SBRQYNWRPMAGGE-WUYFHPBOSA-N	309.315	-4.113	0	1	DAAF	
O=C1Nc2ccccc2[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356551277	XWBYNODXNDRASJ-TYZAEGSRSA-N	311.290	-1.504	0	1	DAAF	
O=C(O)Cn1nc2n(CC(=O)O)c3ccccc3n2c(=O)c1=O	13470510	BLGZYAXBISMETE-UHFFFAOYSA-N	318.245	-1.020	0	1	DAAF	
NCCCNCCCCNCCCNC(=O)[C@@H](N)CCCN	13864557	PVRMDFNIYZXFIU-AWEZNQCLSA-N	316.494	-1.133	0	1	DAAF	
Nc1nc2c(ncn2C[C@@H](O)COCP(=O)(O)O)c(=O)[nH]1	73219953	OGWFSFLFEFQHOH-RXMQYKEDSA-N	319.214	-1.786	0	1	DAAF	
CNC(=O)c1cn([C@@H]2[C@H](O)[C@H](CO)O[C@H](SC)[C@H]2O)nn1	253638214	PIWQODSKVOVSJH-OKZKDYFGSA-N	318.355	-2.019	0	1	DAAF	
C[C@]1(O)[C@@H](n2cnc3c(NCCN)ncnc32)O[C@H](CO)[C@H]1O	28355428	YEIFNACZGGVXTA-HRHBAESBSA-N	324.341	-1.802	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccsc12	38781091	BXHVEARKNSUHAO-DAGMQNCNSA-N	300.292	-1.637	0	1	DAAF	
N[C@@H](CCCCNC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)O	95619234	ZAWLGBRDVQURAK-YOQJGNTNSA-N	308.331	-3.040	0	1	DAAF	in-man
O=C(NC[C@@H]1OC[C@@H](NC2COC2)[C@H]1O)N1CCOCC1	2356287081	CDLLURRAPPVRQG-GRYCIOLGSA-N	301.343	-1.855	0	1	DAAF	
CO[C@@H]1C[C@H]2C(=O)N3CCN(S(C)(=O)=O)C[C@H]3C(=O)N2C1	4277743	MYSJYRRPQILBHU-UTLUCORTSA-N	317.367	-1.912	0	1	DAAF	biogenic
O=c1ccn([C@H]2O[C@H](CO)[C@H]3O[P@](=O)(O)O[C@H]23)c(=O)[nH]1	98209050	HWDMHJDYMFRXOX-GVYWOMJSSA-N	306.167	-1.689	0	1	DAAF	in-vitro
CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cncn3)[C@@H]2O)CC1	2356454100	YSLFPKQSVHVMET-KSTCHIGDSA-N	309.370	-1.012	0	1	DAAF	
CC(=O)[C@]1(O)C=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1	2356813949	BWBYOMWIDCKMAI-NAFSEIKSSA-N	306.267	-3.005	0	1	DAAF	
OC[C@H]1O[C@@H](n2cnc3c2nc(O)n2ccnc32)[C@H](O)[C@@H]1O	89454923	XWVXFJPTGUOUKA-IOSLPCCCSA-N	307.266	-1.604	0	1	DAAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]12CCO2	103265462	RPABKOCBGNJWKU-VHQAPHLWSA-N	323.309	-1.173	0	1	DAAF	
OCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	238756027	KTBZABPDDREZLL-UJPOAAIJSA-N	302.279	-1.937	0	1	DAAF	
COc1ncnc2c(N[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ncnc12	17187603	GJKFEQPZRZBOJH-ZGSSIYKOSA-N	309.282	-1.721	0	1	DAAF	
C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O	114618138	WGRFRLXYVFVRKQ-MXJFPJLJSA-N	311.298	-1.908	0	1	DAAF	
O=c1ccc2cccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2o1	2356737320	JWGBKORYSKOFCR-BJEMGHAFSA-N	324.285	-1.028	0	1	DAAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	105147154	DSBXPCZHPGLLES-BZKDHIKHSA-N	301.690	-1.327	0	3	DAAF	
N=c1nc(O)c2ncn(CC[C@@H](N)CP(=O)(O)O)c2[nH]1	1911576792	NKAFURDASGCGNI-RXMQYKEDSA-N	302.231	-1.160	0	1	DAAF	
OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@H]1O	35856945	SLCZDPXCZLKLKY-MBJXGIAVSA-N	307.306	-1.083	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2C=C[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356476492	DRHJKGSKCABSKP-SIMFAYNBSA-N	308.283	-4.176	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356535407	YNHLBDYXAQJXAN-JNHFEHAUSA-N	312.271	-4.758	0	1	DAAF	
C[C@H]1C(=O)[C@@]2(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@H]1C2	104361706	PDFITCQLYDDVKZ-OKNUCCGUSA-N	316.350	-1.192	0	1	DAAF	in-man
N=c1ccn2c(n1)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](CO)O[C@H]12	3954377	MHEIPMMGYDKOAW-YDLFOAGRSA-N	305.183	-1.509	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	28526212	MDJUSGVWPPQCOJ-ZKWXMUAHSA-N	305.312	-2.266	0	1	DAAF	
CCNC(=O)N[C@@H](C)C(=O)N1CCNCCNCCNCC1	49000029	HQFZEKWDLGMWMG-LBPRGKRZSA-N	314.434	-1.695	0	1	DAAF	
O=C(N[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1cccs1	169343613	NUQNLONPCIGJKB-RPLNLOMXSA-N	303.292	-1.630	0	1	DAAF	
Cc1cn([C@@H]2C[C@H](N)[C@@H](C(=O)NCC(=O)O)O2)c(=O)[nH]c1=O	17223649	LYQGRZZILQKUDK-ZKWXMUAHSA-N	312.282	-2.339	0	1	DAAF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@]1(C)O	49021826	UJBXNWUYTNSBRK-XXHBBNRNSA-N	322.325	-1.446	0	1	DAAF	
CC(=O)NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	53684139	MAHIOGAAEAWGLR-WIWHXQPGSA-N	305.243	-4.241	0	1	DAAF	in-vivo
NS(=O)(=O)c1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1	95561683	JOMWJLFAJDCUTA-DJLDLDEBSA-N	314.323	-1.281	0	1	DAAF	
CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)C=CC(N)=O)C(=O)O	2356422809	IRWJJINNIZZEIB-XVKPBYJWSA-N	300.315	-2.303	0	1	DAAF	
COc1cc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356575697	XNUBWLDOGBNCKT-BJJPWKGXSA-N	316.306	-1.283	0	1	DAAF	
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	13539298	RTNBXJBOAIDPME-RRNYIBRJSA-N	318.171	-3.417	0	1	DAAF	biogenic
CC(=O)OC[C@H]1O[C@H]([n+]2ccc(Cl)c(O)n2)[C@H](O)[C@@H]1O	48998403	RJZHUGWZYHPUIB-CDLYGTGVSA-O	305.694	-1.090	0	1	DAAF	
CC[C@@H](O)c1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1	49072127	RMIYJQYCYMISTI-PQTSNVLCSA-N	303.315	-1.825	0	1	DAAF	
CCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49089831	DSGZNQAGMVUXBZ-IOSLPCCCSA-N	310.314	-1.548	0	1	DAAF	
CSc1nc(N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(N)c(=O)n1C	254209875	YHJJABWUPHGAQK-OETUGHJDSA-N	318.355	-2.065	0	1	DAAF	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](C)O	2356589779	RVQKKAGYGVTHJB-WBJDVZAGSA-N	309.315	-3.312	0	1	DAAF	
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O	2356625165	CQAJMVMIABDADT-FEEIPVAHSA-N	324.282	-3.548	0	1	DAAF	
CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(N)=O	13817894	MECDSAWKIJDNOX-IUCAKERBSA-N	316.358	-1.689	0	1	DAAF	
OC[C@@]1(O)C[C@H](NC[C@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	25994496	JXMMSBGBIKHJSP-LZXPERKUSA-N	313.350	-2.112	0	1	DAAF	
O=C(O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	257515296	PRBPGFIPERGSFI-WKBUVWPXSA-N	314.290	-1.371	0	1	DAAF	endogenous,in-man
CSc1nc(N)nc2c1nnn2[C@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O	17105343	FYUBOHSLQPXGKZ-DGCAKLBHSA-N	312.355	-1.200	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@H](n3cccn3)[C@@H]2O)c(=O)[nH]c1=O	28005435	KCAFXBRTKGRNCU-FYLLDIAZSA-N	308.294	-1.467	0	1	DAAF	
OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O	28463714	SLCZDPXCZLKLKY-ZUWCUPBKSA-N	307.306	-1.083	0	1	DAAF	
O[C@H]1CO[C@@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	257527732	QYNRIDLOTGRNML-GKKSPAANSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
N[C@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	27077079	QIFGMZZTJRULMA-BWZBUEFSSA-N	319.314	-1.670	0	1	DAAF	
O=C1Nc2ccccc2O[C@@H]1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356375147	SFAHCAMKUIRNCU-LREJFELKSA-N	311.290	-1.772	0	1	DAAF	
O=C(C=Cc1ccc(O)cc1)OC[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@H]1O	2356572874	RDNRPPQDNQOCBZ-GHYVTOPFSA-N	324.285	-1.043	0	1	DAAF	
O=C(O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	8380132	TZPBMNKOLMSJPF-KSLZLVKMSA-N	300.263	-1.437	0	1	DAAF	in-man
N[C@H]1C[C@H](N)[C@@H](C(=O)N2CCN(C3=NCCCN3)CC2)C[C@@H]1O	27082152	CTRZMGSRYFRZRL-CYDGBPFRSA-N	324.429	-2.095	0	1	DAAF	
CCc1nc(N)nc(=O)n1C[C@@H](CO)OCP(=O)(O)O	45336003	BIFIKJVOYGRGEY-LURJTMIESA-N	308.231	-1.704	0	1	DAAF	
CC[C@]1(C)COC(=O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356636736	SOAJWCUGNRAYQI-OAISQQHUSA-N	306.311	-1.855	0	1	DAAF	
NC1=N[C@H]2O[C@@H]3[C@@]4(O)O[C@H]5[C@@H](O)[C@]3(N1)[C@@H]2[C@@H](O4)[C@]5(O)CO	34203329	STNXQECXKDMLJK-LEWJIXKFSA-N	301.255	-4.474	0	1	DAAF	
COc1ccccc1CC(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772638129	LLGLLFDXJKHINB-DRABBMOASA-N	310.350	-1.592	0	1	DAAF	
CC[C@H](CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356676371	RPOFRRIWKBGKCV-HTXLXMOSSA-N	308.371	-1.010	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]1[C@@H](O)[C@@H](O)CO	12501315	SQVRNKJHWKZAKO-XFGCXVPFSA-N	309.271	-3.872	0	1	DAAF	
O=c1ccn(Cc2cn(CCP(=O)(O)O)nn2)c(=O)[nH]1	64548680	JLSCEEGATLVACK-UHFFFAOYSA-N	301.199	-1.646	0	1	DAAF	
Nc1nc2[c-](c(=O)n1)N(O)[C@](O)([C@@H](O)[C@@H](O)CO)[C@H](O)N2O	100205163	BICXQOSXIMHMIQ-JEXRMFSBSA-N	320.238	-4.736	0	1	DAAF	in-vitro
N[C@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	1772602276	SHOWNKVGAYTRRR-YUMQZZPRSA-N	306.271	-1.031	0	1	DAAF	
CC(C)C[C@H](N)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O	2356636725	SBANPBVRHYIMRR-AXFHLTTASA-N	315.370	-1.088	0	1	DAAF	
O=C(O)[C@H]1C[C@@H](O)[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O1	14613831	DZLSLQGZUPNZTP-QHFYARDLSA-N	314.250	-2.602	0	1	DAAF	in-vitro
O=C(O)[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	86025741	PRBPGFIPERGSFI-KMTCVKGLSA-N	314.290	-1.371	0	1	DAAF	in-man
OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	96922356	QHQPAWAPIKTLIR-HMUNZLOLSA-N	302.279	-1.937	0	1	DAAF	
CC(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](O)CC[C@](O)(CO)[C@]2(O)[C@@H]1O	2356617986	ZBOLCRBSSZCOAU-YIZGKYRPSA-N	304.383	-1.000	0	1	DAAF	
N[C@@H]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1N	2356843532	NMTZMCPTENZRBY-DSWUHJABSA-N	324.330	-5.048	0	1	DAAF	
CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3[C@H](N)CCN3C(=O)[C@@H]12	2356847108	OTSXXRMGDABPHA-DEKFOEGESA-N	312.395	-1.623	0	1	DAAF	
NCCCC[C@H](C(=O)O)N(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356855371	RCPOVANIIKXVTB-MJBIWFRBSA-N	324.330	-2.940	0	1	DAAF	
C[C@H](Cn1nnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O	3636947	BZEVAOVZVAWBDP-SCSAIBSYSA-N	304.203	-1.363	0	1	DAAF	
OC[C@@H](N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	25992990	IXFTUTFRGNVOPW-JLZCTACVSA-N	313.350	-2.112	0	1	DAAF	
CC(=O)OCCOCn1c(=O)n(C)c(=O)c2c1no[n+]2[O-]	299836489	NKIIWGIIJRXHRY-UHFFFAOYSA-N	300.227	-2.141	0	1	DAAF	
CC(=O)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356695112	UEIZKRYEGCOJBJ-XHJNMGKDSA-N	314.290	-1.227	0	1	DAAF	
CC(C)Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49015479	UYOQKCQQFRJMSL-WOUKDFQISA-N	324.341	-1.160	0	1	DAAF	
CC(C)Nc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49018362	XRIJYYNWQVIYDI-PPSWKLDYSA-N	324.341	-1.160	0	1	DAAF	
Nc1nc(Cl)nc2c1ncn2[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	17380435	DSBXPCZHPGLLES-HFXAWCPLSA-N	301.690	-1.327	0	1	DAAF	
CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O	584879873	ZUYGGZVDQCSPRB-YUMQZZPRSA-N	305.356	-1.311	0	1	DAAF	in-vitro
Cc1cn(CO[C@H](CP(=O)(O)O)[C@@H](C)O)c(=O)[nH]c1=O	33493266	VMIBMPHRTBUFKV-HTQZYQBOSA-N	308.227	-1.254	0	1	DAAF	
CCN(CC)C(=O)[C@@H]1O[C@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O	33821312	BULFTXGJKXVMER-UKKRHICBSA-N	301.343	-1.071	0	1	DAAF	in-vitro
CCOC(=O)N1[C@H](CO)C[C@@H](O)[C@@H]1n1cc(F)c(=O)[nH]c1=O	35322400	STXVCOQKCBMRLN-SKWCMTHISA-N	317.273	-1.242	0	1	DAAF	
Cc1cn([C@@H]2C[C@H](O)[C@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	36124505	KDBVWKDXPUPPKQ-HAFWLYHUSA-N	308.183	-1.440	0	1	DAAF	
O=c1ccn([C@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1	1529189	FOGRQMPFHUHIGU-PSQAKQOGSA-N	324.182	-2.735	0	1	DAAF	biogenic,in-vitro
CSc1nc(O)c2ncc([C@@H](O)[C@@H](O)[C@@H](O)CO)nc2n1	17213938	QYMVMQNPXMFLEE-ARDNSNSESA-N	314.323	-1.405	0	1	DAAF	
CC(C)[C@@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	17214386	JHNVKDQXPANPLJ-RKYHVTRTSA-N	308.287	-2.120	0	1	DAAF	
NC(=S)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34085708	DQUZJPOAKSPPHH-TZQXKBMNSA-N	311.323	-1.928	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CCc3nnn[nH]3)O2)cc1CO	95596102	SNLTZLDOAZHUCJ-QXFUBDJGSA-N	324.297	-2.177	0	1	DAAF	
CC(=O)O[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	145302507	VMHCBARXJWMNTB-QRKAXHLRSA-N	309.282	-1.409	0	1	DAAF	
CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cncn3)[C@H]2O)CC1	2356454101	YSLFPKQSVHVMET-POQQGIQPSA-N	309.370	-1.012	0	1	DAAF	
Cc1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356456366	AXTQBXDFUAAFPD-RXGFPQBGSA-N	302.279	-1.415	0	1	DAAF	
COC(=O)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356473058	RDPGEODUWQEQAR-MOWSAHLDSA-N	314.290	-1.348	0	1	DAAF	
O=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	2356342956	HBVGYHUWOQIXHJ-DMHSOCPYSA-N	320.187	-4.538	0	1	DAAF	
N[C@H](CCC(=O)N[C@@H](Cn1ccc(=O)o1)C(=O)O)C(=O)O	13356173	XXZPYJHULCBZPT-RQJHMYQMSA-N	301.255	-1.797	0	1	DAAF	endogenous,in-man
NC(=O)c1[nH]nc([C@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c1O	26666638	JCKHDECTQGFJEJ-MITDHBFTSA-N	321.182	-1.469	0	1	DAAF	
Cc1cn([C@@H]2OC[C@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]c1=O	58632808	DXLJIGGNYCUWOF-SHYZEUOFSA-N	308.183	-1.787	0	1	DAAF	in-vitro
CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(Cc3cnc[nH]3)C2)C1=O	2356711416	YEDLTDOWWPWGJY-WDEREUQCSA-N	305.338	-1.602	0	1	DAAF	
O=C(C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)Nc1ccc(O)cc1	103255099	ZUNIPPVNLLIJNF-OMRXRXQOSA-N	313.306	-1.437	0	1	DAAF	
CC(C)[C@H](C(=O)O)N(C[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O)N=O	263599794	JHNVKDQXPANPLJ-FNBUAPEOSA-N	308.287	-2.120	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356448936	VMJSQSHKQAWVBB-XHJNMGKDSA-N	316.306	-1.543	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356531103	PJZDEFWGKUGLDC-RQPSSMMKSA-N	324.282	-4.352	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C1OCCCO1	35875721	MORBLZBNZZSSDL-IVZWLZJFSA-N	314.294	-1.387	0	1	DAAF	
COC(OC)[C@@H]1O[C@@H](CO)[C@@H](n2ccc(N)nc2=O)[C@@H]1O	5923099	DBLIMSUPOMWVSQ-QRYDPKPESA-N	301.299	-1.894	0	1	DAAF	
O=C1N[C@@H]2[C@@H](C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3	31998179	SBTGHBALOCEVOR-GUHAZCHASA-N	309.274	-1.197	0	1	DAAF	
CC(C)[C@H](C(=O)O)N(C[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O)N=O	105501617	JHNVKDQXPANPLJ-VPWVSVFPSA-N	308.287	-2.120	0	1	DAAF	
COc1ccc(CC(=O)NC[C@@H]2N[C@H](CO)[C@H](O)[C@@H]2O)cc1	1772590687	QIVBZLWIUDBAJH-MXYBEHONSA-N	310.350	-1.592	0	1	DAAF	
Nc1nc(O)nc(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356439993	JJWYIMQKLTVAGZ-RTUYJWFOSA-N	305.243	-3.351	0	1	DAAF	
COc1nc(=O)c(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]1	11592985	VSJOLCXIFHQZRD-CKVFBBIQSA-N	318.286	-3.428	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	238765922	XSXQXHMPBBNYRD-NYKCPAGBSA-N	312.271	-4.758	0	1	DAAF	
C[C@H](O)[C@H](N)C(=O)NCCCNCCCCNCCCN	27192912	QNWATVWEINRSOI-STQMWFEESA-N	303.451	-1.491	0	1	DAAF	
CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@@H]2O)O1	238744008	AYNDJGGFCILBDR-LLKLMLBLSA-N	318.418	-2.408	0	1	DAAF	
O[C@@H]1[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)OC[C@@H](O)[C@@H]1O	6361555	QYNRIDLOTGRNML-XXZCRQIOSA-N	312.271	-4.758	0	1	DAAF	in-man
Nc1nc(S)c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2n1	49018771	OYGXTYCIXYJBGJ-TXICZTDVSA-N	300.300	-2.456	0	1	DAAF	
C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O	95558191	PRCWSSALMZBWJM-YUMQZZPRSA-N	300.315	-2.358	0	1	DAAF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1N	96095516	JPWPGMPJDVWNDC-WYGMCXPJSA-N	323.342	-2.720	0	1	DAAF	in-vitro
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	2356312888	MRAAUGYJHQVNBA-NPQLUEORSA-N	312.271	-4.757	0	1	DAAF	
O=C(NC1([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1)c1ccccc1	40392756	GDAQOUHPTSFNNM-RKQHYHRCSA-N	323.345	-1.209	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C1OCCO1	40564917	WIZAHAAPTPUJFC-YIZRAAEISA-N	300.267	-1.777	0	1	DAAF	
CC[C@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356676372	RPOFRRIWKBGKCV-QKFSQAGISA-N	308.371	-1.010	0	1	DAAF	
NCCCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	33978464	MSHFOWYMHIZSJV-QYVSTXNMSA-N	323.357	-2.034	0	1	DAAF	in-vitro,metabolite
O=c1nc(NO)ccn1[C@@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1	36175568	YKOWBJJOJNGCAD-CHKWXVPMSA-N	323.198	-1.198	0	1	DAAF	
C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	39797469	NIZKGBJVCMRDKO-KWQFWETISA-N	309.322	-1.033	0	1	DAAF	in-vitro
CO[C@@H]1CN(C[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](CO)O1	72179438	LLTLUBIVTVODAB-OZRJGJILSA-N	323.342	-2.894	0	1	DAAF	
OCCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356532726	VQRDMNHWADLITK-XHJNMGKDSA-N	316.306	-1.894	0	1	DAAF	
CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](N)CN3C(=O)[C@@H]12	2356856103	RXBGIFSGQMVRRY-SDNRWEOFSA-N	312.395	-1.623	0	1	DAAF	
CSc1nc2c(ncn2[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16953141	GBYNCABPYXTMHP-HUEBKHCJSA-N	314.323	-1.547	0	1	DAAF	
OC[C@@H](OS(O)(O)O)[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO	103543038	YWOSRVQDYDWMAB-JGKVKWKGSA-N	319.332	-2.738	0	1	DAAF	in-vivo
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	2356312886	MRAAUGYJHQVNBA-IGXVCFLBSA-N	312.271	-4.757	0	1	DAAF	
C[C@@]1(O)[C@@H]2C[C@]34[C@H](O)[C@@](O)(OC[C@]1(C)[C@@]3(O)CC[C@]4(C)O)O2	2356464376	HVHCDIWXQWEJOU-MZBWQEOASA-N	316.350	-1.154	0	1	DAAF	
CN1CCC(N2CC3(C2)C(=O)N(C)C(=O)[C@H]2C[C@@H](O)CN23)CC1	2356481476	QZBWQKHJVVPUEE-CHWSQXEVSA-N	322.409	-1.431	0	1	DAAF	
N=C(N)C=CNC(=O)c1cc(NC(=O)[C@H]2C[C@@H](O)C(=N)N2)c[nH]1	2356738151	AFDQPSWDNPFMNH-RKDXNWHRSA-N	319.325	-1.167	0	1	DAAF	
Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1	28759172	IERHLVCPSMICTF-YTQLPXDHSA-N	323.198	-2.446	0	1	DAAF	
O[C@H]1[C@@H](N[C@H]2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H](O)[C@H](O)[C@H]1O	299830348	IIWPHLCPSYLIHC-ZJYGFVNNSA-N	309.315	-4.992	0	1	DAAF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	26154925	KDBVWKDXPUPPKQ-VMHSAVOQSA-N	308.183	-1.440	0	1	DAAF	
Cc1cn(CO[C@H](CP(=O)(O)O)[C@H](O)CO)c(=O)[nH]c1=O	33496023	AKTOMHJHOYJVRE-HTQZYQBOSA-N	324.226	-2.281	0	1	DAAF	
OC[C@@]12OCC(Nc3ccccc3)=N[C@@H]1[C@](O)(CO)[C@H](O)[C@@H]2O	40689066	VCQTVMUCIZQHEV-SEBNEYGDSA-N	324.333	-1.914	0	1	DAAF	
CN(C)c1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1N(C)C	49015373	FABRRNQZKYBEQH-VUXODMRMSA-N	314.342	-2.013	0	1	DAAF	
NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OP(=O)(O)O)[C@@H]1O	64633383	LJCSWNBDMPUOLO-XVFCMESISA-N	323.198	-2.769	0	1	DAAF	in-vitro
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)CO[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238775034	XSXQXHMPBBNYRD-ZQXNSYOESA-N	312.271	-4.758	0	1	DAAF	
Nc1nc2c(ncn2O[C@@H](/C=C/P(=O)(O)O)CO)c(=O)[nH]1	28764806	HCQFOWICUCFJOA-WYPBCBNTSA-N	317.198	-1.817	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cl	84704255	NONSBAHWXCNSII-XSEHCYKFSA-N	308.674	-2.838	0	1	DAAF	in-vitro
CCn1nc(C(=O)O)c(=N)n2c1nc1c(=O)n(C)c(=O)n(C)c12	103207900	DMCLFXIRPZNYGA-UHFFFAOYSA-N	319.281	-1.721	0	1	DAAF	
O=C1[C@@H]2[C@H](C(=O)N1CO)[C@H]1C=C[C@H]2[C@H]2C(=O)N(CO)C(=O)[C@@H]12	299814643	QSVYAVFXEIKNMM-RBXVOACMSA-N	306.274	-2.096	0	1	DAAF	
N=C(N)NCC[C@@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O	2356484878	KKBWDNZXYLGJEY-SFYZADRCSA-N	314.346	-2.621	0	1	DAAF	
O=S(=O)(O)C[C@H]1O[C@H](OC[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	31538549	JTXHNMDHGMNPEG-HZSQWRGQSA-N	318.300	-3.948	0	1	DAAF	
COCC(=O)NC[C@@H]1O[C@H](CC(=O)NC(C)C)[C@H](O)[C@H]1O	2356820749	FNZJOMBMFIWTQW-PSJXJDHFSA-N	304.343	-1.847	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	257509670	PBUKNNGDHZLXKG-XDWIPOCYSA-N	322.266	-3.123	0	1	DAAF	endogenous,in-man
CC(C)C(=CCO)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356658033	CJHYQFOIQFTVFE-XHJNMGKDSA-N	306.355	-1.232	0	1	DAAF	
N[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)O[C@H]1CO	40525645	WZVDOANMUPJDJO-DSYKOEDSSA-N	306.116	-1.094	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	40698394	NJRVVFURCKKXOD-IBYWBCHOSA-N	323.298	-3.218	0	1	DAAF	
O=C1C=C2CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]2O1	238744582	JTPBTBPQTYCEQH-PSERGMTQSA-N	316.306	-1.793	0	1	DAAF	
O=C1Nc2ccccc2[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356551275	XWBYNODXNDRASJ-PFOCMLQNSA-N	311.290	-1.504	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](N(O)C(N)=O)[C@H](CO)O2)c(=O)[nH]c1=O	5579222	GQUKYSQQRZCVEM-CSMHCCOUSA-N	300.271	-1.737	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O	238776774	CKIPPJHUIHDREQ-CRNGBITBSA-N	312.271	-4.758	0	1	DAAF	
Nc1ncnc2c1c(CCCO)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	32138291	FBRPTVMGAUILTB-IDTAVKCVSA-N	324.337	-1.450	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	238767845	VCTBNHVCBSUQPG-MILXGZHLSA-N	312.271	-4.758	0	1	DAAF	
Cc1ccc(O)c(C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356451652	MSQSKCGHEBBXTE-MOWSAHLDSA-N	314.290	-1.343	0	1	DAAF	
C[C@H](Cn1nnc2nc(N)[nH]c(=O)c21)OCP(=O)(O)O	27406200	ZWWJFWLNWCFSRF-SCSAIBSYSA-N	304.203	-1.363	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C[C@@H]2O)cc1Br	27757472	SQIFTTCATAHMLW-MYKRQKDWSA-N	307.100	-1.060	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	28825581	XSXQXHMPBBNYRD-YHLIKCGVSA-N	312.271	-4.758	0	1	DAAF	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1/C=C/C(=O)O	33985636	CMGVZNAJRCYKTA-PCGAFSECSA-N	315.257	-1.488	0	1	DAAF	
CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@](O)(CO)[C@]1(O)[C@@H](O)[C@@H](O)[C@]21C	238761776	SDFCNZLZFKFVJW-GQSRBVCHSA-N	302.367	-1.391	0	1	DAAF	
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)nn1	1772626860	QKAHXPNAXCAZOH-DHGKCCLASA-N	306.322	-1.116	0	1	DAAF	
C[C@H](O)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27641163	NKLFJHRPBXXAIE-RCOVLWMOSA-N	302.308	-1.102	0	1	DAAF	
NS(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1	586894262	ZJIIOQMAEQWTLX-YUMQZZPRSA-N	301.280	-1.311	0	1	DAAF	
N[C@@H](C[C@]1(C(=O)O)C[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O	34947213	YFMSEQFCXFFXAT-PSVQWEIZSA-N	321.282	-3.118	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)OC[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	238760658	NTQWZXRSBBGWFC-HQJAVAEVSA-N	312.271	-4.758	0	1	DAAF	
NC(=O)c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356456405	BXWKIVFZOPMXQY-JJKYCLHCSA-N	313.262	-1.944	0	1	DAAF	
C[C@H]1O[C@@H](O)C[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356499135	UIPSXNOAHVTGSV-UGLSMSMASA-N	310.299	-3.340	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O[C@H](CO)[C@H](C)O)O[C@H](CO)[C@H](O)[C@@H]1O	2356589781	RVQKKAGYGVTHJB-YGHUWFKRSA-N	309.315	-3.312	0	1	DAAF	
CC1(C)C[C@@H]2[C@H](O)[C@](O)(CO)[C@]3(O)[C@H](O)[C@H](O)[C@]3(C)[C@@H]2C1	2356599267	SDFCNZLZFKFVJW-RNVOUSACSA-N	302.367	-1.391	0	1	DAAF	
COC(OC)[C@H]1O[C@H](CO)[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O	1654721	PVANNJOKKPSCMK-HXFLIBJXSA-N	320.273	-2.044	0	1	DAAF	
OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnc([C@H](O)[C@@H](O)[C@H](O)CO)cn1	4544498	NPWQIVOYGNUVEB-IXJGYNTHSA-N	320.298	-4.028	0	1	DAAF	in-man
Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nnnc1c23	13644762	BIJBBTOMGWDEJN-JTFADIMSSA-N	321.297	-2.093	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O	195797489	ILRCGYURZSFMEG-MBJXGIAVSA-N	300.307	-1.249	0	1	DAAF	
O=c1c2nc(O)[nH]c2nnn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356326269	VSJLOSHYLAZFPD-YNXPJIIMSA-N	315.242	-3.807	0	1	DAAF	
Nc1nc(N)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1	4878658	KGNGTSCIQCLKEH-DSYKXORRSA-N	304.259	-3.887	0	1	DAAF	in-man
O=C(O)c1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	8380136	TZPBMNKOLMSJPF-ZZZDWPBISA-N	300.263	-1.437	0	1	DAAF	in-man
COC(OC)[C@H]1O[C@H](CO)[C@@H](n2ccc(N)nc2=O)[C@@H]1O	31897662	DBLIMSUPOMWVSQ-PRQTWWFRSA-N	301.299	-1.894	0	1	DAAF	
O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	238742566	KBOQXAVWJMJUBC-HMUNZLOLSA-N	300.263	-1.651	0	1	DAAF	
O=C1N[C@H]2[C@H](O)[C@@H](O)[C@@H](O)C[C@@H]2c2cc3c(c(O)c21)OCCO3	1857560976	OKTKDIKXOONFJR-HLQPLXMSSA-N	323.301	-1.155	0	1	DAAF	
Nc1nc(=O)n([C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	29464027	AEJHICRQLOZULZ-PXBUCIJWSA-N	320.143	-1.137	0	1	DAAF	
CS(=O)(=O)c1c(C(N)=O)ncn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49000114	ZFABCKALFAJFMN-HCWSKCQFSA-N	321.311	-3.003	0	1	DAAF	
CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	68203667	AHSNGFVNAWRJGS-WNBQUBFESA-N	313.253	-1.917	0	1	DAAF	
COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](N)C(=O)O)cc1	1772652922	GIZALLIDBYIQPY-DTWKUNHWSA-N	318.307	-1.161	0	1	DAAF	
Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CN)[C@H](O)[C@@H]3O2)cn1	2356306939	UTQVKWCZFDBTFN-CVNCSBKSSA-N	310.354	-1.329	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H]1O	2356487996	VEXXNWQUANSCBT-CQYZQDKWSA-N	312.271	-4.758	0	1	DAAF	
OC[C@H]1O[C@H](OCCc2ccccc2O)[C@@H](O)[C@H](O)[C@H]1O	2356522938	ZYGRMYIEMYKEIT-BJJPWKGXSA-N	300.307	-1.249	0	1	DAAF	
COc1cc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)oc(=O)c1	95914031	OQVZJGGNKYGQLT-GIVNFFOOSA-N	318.278	-2.035	0	1	DAAF	biogenic,in-vitro
Nc1nc2ncc(CNCCCC[C@@H](N)C(=O)O)nc2c(=O)[nH]1	96095489	VSWOPALBOJUOOW-MRVPVSSYSA-N	321.341	-1.033	0	1	DAAF	in-vitro
CNC(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	169321269	FZQANPUAYCYHCN-HUKYDQBMSA-N	323.313	-2.043	0	1	DAAF	
CC[C@H]1CC[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)N1	2356553868	NIFSXMTZZIQERU-PHEJEBCCSA-N	321.370	-2.306	0	1	DAAF	
CCS(=O)(=O)CCn1c(=O)c2c(ncn2C)n(C)c1=O	6001348	QVQAXRBJFKOKAA-UHFFFAOYSA-N	300.340	-1.132	0	1	DAAF	
NC(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@@H](O)CO)no[n+]1[O-]	40429469	NPXIFCWHRFGHJW-FFWSUHOLSA-N	317.210	-3.028	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356531101	PJZDEFWGKUGLDC-MGXALKNZSA-N	324.282	-4.352	0	1	DAAF	
NC(=O)c1[nH]nc([C@@H]2O[C@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c1O	26666643	JCKHDECTQGFJEJ-AVPRXEHYSA-N	321.182	-1.469	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@@H]([C@H](O)C(=O)O)[C@H]1CN2C(=O)C[C@@H]2O1	5442525	LAYRWBLEHAAUDH-WIAVHCEMSA-N	315.326	-2.143	0	1	DAAF	in-vitro
Nc1ncnc2c1ncn2O[C@H](/C=C/P(=O)(O)O)CO	5941403	IDOLXIZHUZCUIL-UGQQDIOTSA-N	301.199	-1.111	0	1	DAAF	
C[C@@H](O)Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356751265	ZKJQHGCVBWLPKD-AACJMNEGSA-N	314.334	-1.211	0	1	DAAF	
NC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)c1C(N)=O	49021760	VCMOZFGRPZMVLX-OATGZTGMSA-N	301.259	-3.725	0	1	DAAF	
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@@H]1O	95554259	UQSFUQLWOVFBKX-NJOIIQIHSA-N	318.351	-1.427	0	1	DAAF	
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O	95607039	UQSFUQLWOVFBKX-YCRWKWEJSA-N	318.351	-1.427	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2ccsc12	105528998	BXHVEARKNSUHAO-JTGULSINSA-N	300.292	-1.637	0	1	DAAF	
O=C(N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)c1cccs1	253636652	NUQNLONPCIGJKB-IWYOCHMKSA-N	303.292	-1.630	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)N(O)[C@](O)([C@@H](O)[C@@H](O)CO)[C@H](O)N2O	4096658	XWORXFNMQCQKKK-JEXRMFSBSA-N	321.246	-4.522	0	1	DAAF	in-man
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CN)O[C@@](O)(C(=O)O)C[C@H]1O	15206126	PSFLJKJWZHEYMD-HHMWSCPNSA-N	308.287	-3.905	0	1	DAAF	
CC(=O)N[C@@H](CC(=O)O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O	26650809	WXFXJMONBIRTCN-SFYZADRCSA-N	318.282	-1.210	0	1	DAAF	
OC[C@@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O	28463720	SLCZDPXCZLKLKY-NDKCEZKHSA-N	307.306	-1.083	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@H](O)C[C@H]1C(=O)N1CCN(C2=NCCCN2)CC1	40701101	CTRZMGSRYFRZRL-YVECIDJPSA-N	324.429	-2.095	0	1	DAAF	
C[C@H](O)C(=O)OC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O	2356720330	XINFXXOENODCPF-ISKBMIENSA-N	316.266	-2.508	0	1	DAAF	
CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	33822016	UUHCMPUVYJWCBO-NHCYSSNCSA-N	324.381	-1.118	0	1	DAAF	
O=C(O)c1ccc2c(c1)O[C@]1(O2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238731471	BZFNEZJWVCDAQG-HMUNZLOLSA-N	314.246	-1.716	0	1	DAAF	
O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356509492	QYNRIDLOTGRNML-UPZNEHLDSA-N	312.271	-4.758	0	1	DAAF	
Cc1cn([C@@H]2C=C[C@@H](P(=O)(O)O)O[C@@H]2CO)c(=O)[nH]c1=O	28762311	NCKFRCXPYJYXTJ-IWSPIJDZSA-N	318.222	-1.163	0	1	DAAF	
C[C@@H](O)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)(C)O	38847200	GXIRVRAYFXJIRQ-CGEWXTDFSA-N	315.366	-1.212	0	1	DAAF	
O=C1Nc2ccccc2[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356551274	XWBYNODXNDRASJ-BZRINJCVSA-N	311.290	-1.504	0	1	DAAF	
O=c1ccn([C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	34319285	DXQKTRQJVCDPDC-XVFCMESISA-N	308.183	-2.667	0	1	DAAF	
CN(C)CCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O	72107815	UDYMUFMZAJMZNS-BDAKNGLRSA-N	320.371	-1.264	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	257390369	BUEBVQCTEJTADB-MBRMUCOXSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
O=c1nc(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2no[n+]([O-])c12	299841219	YQEDGRZWAMFSOQ-UMMCILCDSA-N	302.199	-3.665	0	1	DAAF	
Cn1c(N)c2nc(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2nc1=O	2356793405	KLVGYWNYZHWMLB-FTWQFJAYSA-N	313.270	-2.971	0	1	DAAF	
NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1	39595098	HNEABOKGLREENG-DCAQKATOSA-N	322.365	-1.268	0	1	DAAF	
OC[C@H]1O[C@](O)(CO)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]1O	40576790	YRTOSEDDAJUTKZ-YBCHIBTMSA-N	312.271	-4.757	0	1	DAAF	
C[C@]1(O)CC[C@@]2(O)[C@]13C[C@@]1(O)OC[C@]2(C)[C@@](C)(O)[C@H](O1)[C@H]3O	70455166	GRXDYDUQABKXJW-GSFVOJMSSA-N	316.350	-1.154	0	1	DAAF	biogenic,in-vitro
OCC1=C[C@H](N[C@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	169327178	OCTNNXHKAOLDJL-BOXYPDQLSA-N	321.326	-4.559	0	1	DAAF	
COC1=C[C@@H]2[C@H]3C(=O)NC(=O)[C@H]3[C@H]1[C@H]1[C@H]3C(=O)NC(=O)[C@H]3[C@H]12	169369914	NYSWBHNBHPPOIS-XMNUWDDYSA-N	302.286	-1.200	0	1	DAAF	
Nc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	200848257	QRDWANCOZXNBEU-UNLLLRGISA-N	313.262	-1.682	0	1	DAAF	
CO[C@@H]1C[C@H](O)O[C@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238761604	NBMBWTIUOJARSX-RIDUHBCGSA-N	324.326	-2.686	0	1	DAAF	
CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	238770960	IWTIVOVYLNLEEE-OOJPOXBZSA-N	324.326	-2.688	0	1	DAAF	
O=C(N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)OCc1ccccc1	261118971	JFBIJRBPQWEESG-QNWJLWSRSA-N	313.306	-1.287	0	1	DAAF	
O=C1C[C@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@H]2O	17421179	JVCLQSJXGOABTC-SHGFOSJLSA-N	324.285	-1.199	0	1	DAAF	
COC1=C[C@@H]2[C@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@H]3[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21	195249913	NYSWBHNBHPPOIS-YZUBMLDFSA-N	302.286	-1.200	0	1	DAAF	
COc1nc(O)c(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)n1	254129596	VSJOLCXIFHQZRD-IXNOSENYSA-N	318.286	-3.015	0	3	DAAF	
CO[C@H]1[C@H](O)[C@@H](n2cnc3c(S)nc(N)nc32)O[C@@H]1CO	17420655	KQNMPWKRWUZIHC-SQQSDITASA-N	313.339	-1.037	0	1	DAAF	
N=C1N[C@@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@@]3(O)CO	38665612	CFMYXEVWODSLAX-VWZOPDKXSA-N	319.270	-5.310	0	1	DAAF	in-vitro
CCCc1nc(N)nc(=O)n1C[C@@H](CO)OCP(=O)(O)O	45337012	WARQJOHZGBYJPM-ZETCQYMHSA-N	322.258	-1.314	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@](O)(CO)[C@H]2O)cc1F	95920630	ASRLDHHNHXDEKP-RZBPYSQRSA-N	322.245	-3.989	0	1	DAAF	in-vitro
CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@@H]1O[C@H]1C(N)=O)C(=O)O	139991735	BQMJFERCSPVSGR-RULNZFCNSA-N	316.314	-3.092	0	1	DAAF	in-vitro
N=C1NC(=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](N)N1	2356719099	OJXJYCZNYLAJJN-JTGBMUCDSA-N	306.275	-4.890	0	1	DAAF	
CC(=O)Cn1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	84728118	AXPDYMRBWDOQKP-IVZWLZJFSA-N	302.258	-1.621	0	1	DAAF	
Cn1ccnc1-c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	150616371	LBTKTZHREVLEHD-IVZWLZJFSA-N	308.294	-1.422	0	1	DAAF	
COc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356467197	GVUJMEFPDAUWMK-BJJPWKGXSA-N	316.306	-1.118	0	1	DAAF	
N[C@H](C[C@@H](NCCCN1CC[C@@H]1C(=O)O)C(=O)O)C(=O)O	2356553245	SHVGFPYBLKGSOO-IWSPIJDZSA-N	303.315	-1.620	0	1	DAAF	
NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC(=O)O)C(=O)O	28525179	ZGPZDWWVIJIFKA-IUCAKERBSA-N	315.326	-1.240	0	1	DAAF	
COc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1	38296458	OQVZJGGNKYGQLT-KABOQKQYSA-N	318.278	-2.035	0	1	DAAF	
Cc1cn(Cc2cn(CCP(=O)(O)O)nn2)c(=O)[nH]c1=O	64548548	RVUAWCDXXCWXQZ-UHFFFAOYSA-N	315.226	-1.337	0	1	DAAF	
O=c1ccc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc2o1	85876231	UMXDJWMIEHQSHF-INMIOYRUSA-N	324.285	-1.028	0	1	DAAF	in-man
OC[C@H]1O[C@@H](c2nc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O	96273226	GTQQOMHOHKJYAX-RMPHRYRLSA-N	307.306	-1.013	0	1	DAAF	
O=C1NNC(=O)[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	169323821	MEKVVFMFHIEVED-KTZFPWNASA-N	301.259	-4.192	0	1	DAAF	
NC(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356390169	SKIWWRXWLIRPOP-BZRINJCVSA-N	313.306	-1.971	0	1	DAAF	
OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1	4544496	NPWQIVOYGNUVEB-ZZLGJBLRSA-N	320.298	-4.028	0	1	DAAF	in-man
O=C(O)[C@H](O)CCN[C@@H](C(=O)O)[C@H](O)CN1CC[C@@H]1C(=O)O	14610448	GJRGEVKCJPPZIT-FNCVBFRFSA-N	320.298	-2.615	0	1	DAAF	endogenous,in-man
O=[S@@](Cc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	66124150	IUNSINNYCWJCBU-SLFXOLHISA-N	302.348	-1.265	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO	4081653	SQVRNKJHWKZAKO-MVSHAXDASA-N	309.271	-3.872	0	1	DAAF	in-vitro,metabolite
C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	33821190	RBZIIHWPZWOIDU-YOIOVKKRSA-N	321.326	-4.213	0	1	DAAF	in-vitro
COC(=N)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	49050906	OPRYQXPPNHIJMC-LKBRSXORSA-N	324.297	-2.008	0	1	DAAF	
O=C(Oc1cnc2cccc[c-]12)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O	85645545	AXVAXXMZKCVQQL-SFTQSGBHSA-N	308.266	-1.339	0	1	DAAF	biogenic,in-vitro
Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N	95636174	PKXUUULOGWWIMV-PQCXHMBBSA-N	310.203	-2.224	0	1	DAAF	in-vitro
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@@H]3C(N)=O)S[C@H]12	27418285	BLKVJVCKZUYMDB-PKUDIBMWSA-N	313.335	-1.636	0	1	DAAF	
OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	238760988	PDSPQXJADHWOJI-HMUNZLOLSA-N	318.278	-2.231	0	1	DAAF	
Nc1nc2c(sc(=O)n2[C@@H](CO)OC(CO)CO)c(=O)[nH]1	9703627	MMOCMMCXICJVHG-RXMQYKEDSA-N	318.311	-2.411	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257619664	XEYDWXMYBFXGFT-FRVYIDGWSA-N	314.290	-1.508	0	1	DAAF	endogenous,in-man
NC(=O)CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	17021483	SZFQYQMJPSTSHP-RULCWPDDSA-N	308.298	-1.707	0	1	DAAF	
O=C(O)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2ncnc(O)c12	2356378489	LQXDVFNMJJJMGK-GZCUOZMLSA-N	311.250	-1.553	0	1	DAAF	
COc1cc(=O)n(C)cc1O[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	2356412691	XWYOUQPUQIUTMW-PZWNZHSQSA-N	303.267	-2.470	0	1	DAAF	
CC(=O)c1ccc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356432438	AOXMCWFZPZRDPE-BJJPWKGXSA-N	314.290	-1.227	0	1	DAAF	
CO[C@@H]1O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)[C@](O)([C@H](C)O)C[C@@H]1O	2356545279	HYNXXRKYDMBPFL-OHZUXNJQSA-N	310.343	-2.287	0	1	DAAF	
CC(C)(C)[C@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356560090	RZAGWJFGBMUIGY-OIBJUYFYSA-N	314.342	-1.913	0	1	DAAF	
NCCCC[C@@H](C(=O)O)N(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	12494123	RCPOVANIIKXVTB-WYVINJBVSA-N	324.330	-2.940	0	1	DAAF	endogenous,in-man
Nc1nc(=O)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	32062358	PQXXNVVBWVRCCL-KAFVXXCXSA-N	311.254	-3.327	0	1	DAAF	
CCOC(=O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49068632	VIROIISSHQXSLF-VOQBNFLRSA-N	304.230	-2.142	0	1	DAAF	
CC1=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)[C@@H](C)OC1=O	2356511181	ANAWXDDUSIXATR-ZWUSDUCNSA-N	318.322	-1.342	0	1	DAAF	
CC(C)[C@H](C(=O)O)N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	17214389	JHNVKDQXPANPLJ-CDDJKKQXSA-N	308.287	-2.120	0	1	DAAF	
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2N)c(=O)n1	58631924	HGDDYYFPFZSUMP-XVFCMESISA-N	322.214	-2.480	0	1	DAAF	in-vitro
Nc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	58638426	ONSQLDCEJIIUJS-XVFCMESISA-N	323.198	-2.446	0	1	DAAF	in-vitro
Nc1nc(=O)[nH]cc1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	144566413	SBHSUMUTJOPRIK-HPFNVAMJSA-N	303.271	-3.331	0	1	DAAF	in-vitro
O=C(O)Cc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356483084	XEYDWXMYBFXGFT-RMTQGBGSSA-N	314.290	-1.508	0	1	DAAF	
CC[C@H](C)[C@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356535352	WSFQKSIBZODGPB-RNSXUZJQSA-N	314.342	-1.913	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	2356544857	GMIAWATVTRICKZ-NEJWMRAFSA-N	312.271	-4.758	0	1	DAAF	
Cc1cn(CO[C@@H](CP(=O)(O)O)[C@@H](C)O)c(=O)[nH]c1=O	33493268	VMIBMPHRTBUFKV-SFYZADRCSA-N	308.227	-1.254	0	1	DAAF	
CC(C)[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(N)=O	27856221	UUHCMPUVYJWCBO-CKYFFXLPSA-N	324.381	-1.118	0	1	DAAF	
Cn1c(=O)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(C)c1=O	12405722	QVJYWLRRZPETNA-IOSLPCCCSA-N	312.282	-2.955	0	1	DAAF	
O=C(O)CC[C@H](NC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O	14586470	LOSIPCYWORXTAW-FTZBPAMFSA-N	311.287	-3.670	0	1	DAAF	biogenic
CCNC(=S)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@H](O)[C@H]1O	2356742628	MOKZKHRGIIYCDN-WEDXCCLWSA-N	316.383	-2.508	0	1	DAAF	
CN[C@@H]1[C@H](O)[C@@H](NC)[C@H](O)[C@H](O[C@@H]2C[C@@H](O)C[C@H](C)O2)[C@H]1O	238755039	KMVSMFWYICZSJF-YGELPSKNSA-N	320.386	-2.470	0	1	DAAF	
OC[C@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356501745	LTBAFRQKFIMYQK-DZSILCKYSA-N	314.287	-5.122	0	1	DAAF	
CC(=O)[C@]1(O)C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1	2356813950	BWBYOMWIDCKMAI-OWSRUXPGSA-N	306.267	-3.005	0	1	DAAF	
Nc1nc2c(ncn2[C@@H]2O[C@@H]3C[C@H](C(=O)O)O[C@@H]3[C@H]2O)c(=O)[nH]1	28228501	QRRRHHVRXFWNFW-VVZDZBKWSA-N	323.265	-1.798	0	1	DAAF	
Nc1ncnc2c1c1cncnc1n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48999977	OPFZRLMDWPWDKM-CUCYUNINSA-N	318.293	-1.432	0	1	DAAF	
N=C1N=C(N)N=C(N)[C@@H]2N=CN([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@H]12	195340716	IBEAYMSZGGCQOU-BYRBNFEVSA-N	311.302	-3.831	0	1	DAAF	
CC1=C(CO)[C@@H](CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356380702	OOKKJUJJHAYTGD-XGNAHEHESA-N	318.366	-1.088	0	1	DAAF	
OC[C@H]1O[C@H](Oc2ccc3nc(O)oc3c2)[C@@H](O)[C@H](O)[C@H]1O	2356563735	BCWUFYWJGPPYJP-LVEVGFFFSA-N	313.262	-1.288	0	1	DAAF	
NC(=O)[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1	2356631475	DLTOXAHPWHUWNI-NNTKSCRGSA-N	305.283	-3.652	0	1	DAAF	
COC(=O)c1cn([C@H]2[C@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1	40527566	BXGNCMNGDGUSTO-CQKCGHAMSA-N	319.339	-1.592	0	1	DAAF	
NC(=O)[C@H]1O[C@@H](n2cc(Br)c(O)nc2=O)C[C@@H]1O	169317479	DADHFWCUVWOSAD-JKUQZMGJSA-N	320.099	-1.155	0	1	DAAF	
CC(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](O)CC[C@](O)(CO)[C@]2(O)[C@H]1O	2356617985	ZBOLCRBSSZCOAU-VCWHZULMSA-N	304.383	-1.000	0	1	DAAF	
C[C@H]1NN[C@@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@H](O)[C@@H]1O	53229706	NMAVBYYJTDZYCC-YTLQFRNZSA-N	308.382	-1.741	0	1	DAAF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)nc(C(N)=O)c1=O	1857578514	MCCKWXKHSAYRAW-HHXMPLFPSA-N	319.701	-2.003	0	1	DAAF	
OC[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356581815	LKUUMZAPLBFPMK-WMFSGYMZSA-N	314.287	-5.122	0	1	DAAF	
N=C1NC(=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](N)N1	2356719100	OJXJYCZNYLAJJN-PXCQGACUSA-N	306.275	-4.890	0	1	DAAF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	53379	JADDQZYHOWSFJD-QZOVBDONSA-N	308.298	-1.836	0	1	DAAF	
OC[C@H](O)[C@@H](O)Cc1cnc([C@@H](O)[C@@H](O)[C@@H](O)CO)cn1	14725861	FBDICDJCXVZLIP-NGDQXYMTSA-N	304.299	-3.519	0	1	DAAF	endogenous,in-man
NCC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O	2356469247	FJXPWVIFADLJQN-IBAKQVERSA-N	324.286	-4.933	0	1	DAAF	
C[C@@H](C[C@H]1CC=CC(=O)O1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356505794	PVELSPIMHJCNLK-NTLAHAQOSA-N	318.322	-1.547	0	1	DAAF	
COC(=O)/C=C/c1nn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40520126	YJLYYJQICHEART-BKTAMIDGSA-N	313.266	-2.242	0	1	DAAF	
OC[C@H]1O[C@](O)(CO)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	40585141	YRTOSEDDAJUTKZ-ARNAQWBWSA-N	312.271	-4.757	0	1	DAAF	
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)CO[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	238735667	XSXQXHMPBBNYRD-BPMYFNIRSA-N	312.271	-4.758	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H]3CO[C@@H]([C@@H]3O)[C@H]2O)[C@H]1O	2356420675	JWMBOBQNPBCYER-KROFJBKCSA-N	324.282	-4.352	0	1	DAAF	
OC[C@H]1O[C@@H](OCCC2(O)CCC(O)CC2)[C@H](O)[C@@H](O)[C@@H]1O	34425380	ZVHXRQYGDOHSKK-SHSRKONYSA-N	322.354	-2.141	0	1	DAAF	biogenic,in-vitro
Cc1cn([C@H]2C[C@@H](NC(=O)C(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O	169699760	NUOQPEKNHWXSKJ-BWZBUEFSSA-N	313.266	-2.306	0	1	DAAF	
CC1=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)[C@H](C)OC1=O	2356511179	ANAWXDDUSIXATR-QGFIHXHQSA-N	318.322	-1.342	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1OC(F)F	27312548	DCMUJDNZPJSDOX-JAGXHNFQSA-N	308.237	-1.235	0	1	DAAF	
NCCCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49015585	PQJLAZRZUFGWPG-HMMKDHSLSA-N	324.341	-1.802	0	1	DAAF	
CCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	64417425	WEAGJSCGQDTQRE-ISUQUUIWSA-N	306.315	-1.934	0	1	DAAF	in-vitro
O=C1Cc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2O1	96900649	LLQCVAMTJUZCCK-CYDRSHDDSA-N	312.274	-1.673	0	1	DAAF	
COc1nc(N)c(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(=O)n1C	263605093	PGVODIOYTVZUKM-XKNDKXDVSA-N	302.287	-2.778	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356691720	VCTBNHVCBSUQPG-UOLVNBIUSA-N	312.271	-4.758	0	1	DAAF	
CC(=O)OC[C@H]1O[C@H](NS(N)(=O)=O)C=C[C@H]1OC(C)=O	28826028	HHTMGBZKMBVDFX-BBBLOLIVSA-N	308.312	-1.445	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356476491	DRHJKGSKCABSKP-QHAPAXHBSA-N	308.283	-4.176	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356566041	UMXWTYBXHADELM-PAPGWBLASA-N	324.330	-5.048	0	1	DAAF	
C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@H]1O	64633854	QVRWXXYMZHICKL-LRYUFDBCSA-N	310.299	-3.340	0	1	DAAF	in-vitro
O=C1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)=C1O	100822491	VMBZDIQDNQIPAL-XNIRLTOXSA-N	308.239	-2.944	0	1	DAAF	endogenous,in-man
O=C(O)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	114884503	AYXMGGSPWUBIBI-JEUROIALSA-N	316.262	-1.731	0	1	DAAF	
OC[C@@H]1NCC[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356412519	SBRQYNWRPMAGGE-OTXQRLPCSA-N	309.315	-4.113	0	1	DAAF	
O=C(O)[C@H](CCO)NCC[C@@H](NCC[C@@H](O)C(=O)O)C(=O)O	14858402	QUKMQOBHQMWLLR-HRDYMLBCSA-N	322.314	-2.320	0	1	DAAF	endogenous,in-man
COCOCCOCC(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772619875	KSSLJLGDPKLROQ-SPFNVWMYSA-N	308.331	-3.206	0	1	DAAF	
NC[C@H]1O[C@H](O[C@H]2C[C@H](CO)NCC[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	1857578242	YMCJMMJMVULZTO-LNWLYZFLSA-N	320.390	-3.824	0	1	DAAF	
NC1=NC(=O)[C@@H]2[C@@H](N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=N1	49014595	MZWPBYBLCREJMM-SVMGACJASA-N	313.270	-3.682	0	1	DAAF	
CC(C)C[C@H](CN)CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	49112143	YNMVKBANMAUEMA-WBXKCMFOSA-N	320.386	-2.086	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	85909110	XEYDWXMYBFXGFT-QIWZIZFYSA-N	314.290	-1.508	0	1	DAAF	in-man
CCOc1nc(N)c2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	49112807	NFMJXEMKAVCGPF-SYKDKJQZSA-N	311.298	-1.581	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)C(O)O)O1	253805155	JSXYZQKZYUBJRY-NRURWVQNSA-N	309.271	-3.260	0	1	DAAF	
CCSc1c(C(N)=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49055039	QQIIQBVLQUQISK-VPCXQMTMSA-N	303.340	-1.295	0	1	DAAF	
O=C(O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	225810625	HFFREILXLCWCQH-BZNQNGANSA-N	316.262	-1.731	0	1	DAAF	
OC[C@@H]1O[C@@H](OCCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	257405318	DIGNKQFJIIKEBA-PDWCTOEPSA-N	300.307	-1.249	0	1	DAAF	endogenous,in-man
N=C(N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	4824312	CQVSGRBPWUXLOH-JTFADIMSSA-N	309.282	-2.380	0	1	DAAF	
O=c1[nH]c(=O)n(O[C@H]2C[C@H](O)[C@@H](CO)O2)cc1SCCO	27648282	YGCBPFVMJLIIGE-OOZYFLPDSA-N	320.323	-2.482	0	1	DAAF	
C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	95635576	PBUKNNGDHZLXKG-APVAECACSA-N	322.266	-3.123	0	1	DAAF	in-vitro
O=C(N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OCc1ccccc1	169340931	JFBIJRBPQWEESG-RXGFPQBGSA-N	313.306	-1.287	0	1	DAAF	
OC[C@H]1O[C@@H](OCC[C@]2(O)CC[C@H](O)CC2)[C@H](O)[C@@H](O)[C@@H]1O	238740804	ZVHXRQYGDOHSKK-RTRKPKKCSA-N	322.354	-2.141	0	1	DAAF	
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	238765285	QYNRIDLOTGRNML-HAPCXKIRSA-N	312.271	-4.758	0	1	DAAF	
C[C@@H]1CC[C@]2(O)[C@@]13C[C@@]1(O)O[C@@H](OC[C@@]2(CO)[C@]1(C)O)[C@@H]3O	2356770896	KUKISUZDSVUJAS-KNTWYOSUSA-N	316.350	-1.297	0	1	DAAF	
CO[C@@H]1OC[C@@H](O)[C@@H](O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H]1O	28653593	NVHORLHUPBNRRS-UEEMZCRPSA-N	324.330	-4.171	0	1	DAAF	
O=Cc1cn([C@@H]2O[C@@H]3[C@@H](O[C@H](C(=O)O)C[C@H]3O)[C@H]2O)c(=O)[nH]1	83921227	UUPCVEZRKOQLAH-VJILJNLWSA-N	314.250	-2.150	0	1	DAAF	in-vitro
COC(F)(F)Cc1nn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27892022	AOZKTLVSDRBXSH-PRJMDXOYSA-N	323.252	-1.646	0	1	DAAF	
COC[C@H]([C@H](O)[C@@H](O)C(=O)NCC[C@H](C)C(=O)O)N(C)C	2356721476	FZGZSMWACJEAKR-ZRUFSTJUSA-N	306.359	-1.488	0	1	DAAF	
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)O)[C@H]1NC(C)=O	58650293	UXEQYDNCHCKBIL-PKKPQKKZSA-N	307.299	-1.926	0	1	DAAF	in-vitro
C[C@H](N[C@H](C)C(=O)N[C@@H]1[C@H](C)O[C@H](O)[C@@H](O)[C@H]1O)C(=O)O	2356525489	QNGGNVKANRAMMF-GSCYKBTKSA-N	306.315	-2.619	0	1	DAAF	
COC1=C(NCCO)C[C@@](O)(CO)C[C@H]1N(C)CC(=O)O	2356831242	JNIOOCVVWFSPKT-MFKMUULPSA-N	304.343	-1.672	0	1	DAAF	
O=c1ccc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc2o1	14443523	UMXDJWMIEHQSHF-WCDYYPSBSA-N	324.285	-1.028	0	1	DAAF	endogenous,in-man
NC(=O)Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	105529978	QAFWZXHDJZQDCC-JUUFVPCZSA-N	324.297	-2.952	0	1	DAAF	
O=c1ccn([C@@H]2O[C@H](CO)[C@H](P(=O)(O)O)[C@@H]2O)c(=O)[nH]1	105530500	GLFLOZNLDYSPKW-YDKYIBAVSA-N	308.183	-2.667	0	1	DAAF	
O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O	165737498	IXVVXKRKCLJCKA-CDHFTJPESA-N	314.246	-1.559	0	1	DAAF	
CO[C@@H]1O[C@@H](C[C@H](O)[C@H](O)[C@@H](C)O)[C@](O)([C@@H](C)O)C[C@H]1O	238764598	HYNXXRKYDMBPFL-UASIUZFYSA-N	310.343	-2.287	0	1	DAAF	
COc1cc(=O)n(C)cc1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	2356412690	XWYOUQPUQIUTMW-MTVMDMGHSA-N	303.267	-2.470	0	1	DAAF	
NC(=O)c1cn([C@H](CO)OC(CO)CO)c2ncnc(N)c12	27328398	MMQDZFCRFGADJO-QMMMGPOBSA-N	311.298	-2.027	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	85909107	XEYDWXMYBFXGFT-OMRNGCIESA-N	314.290	-1.508	0	1	DAAF	in-man
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C[N@@]3C[C@H]3C(N)=O)S[C@H]12	1857538467	BLKVJVCKZUYMDB-VRKWJHRJSA-N	313.335	-1.636	0	1	DAAF	
C[C@H](O)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27641151	NKLFJHRPBXXAIE-IMTBSYHQSA-N	302.308	-1.102	0	1	DAAF	
O=c1nc(O)c2nc(O)[nH]c2n1[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	85837714	MFGPUMDDJCTHOI-REZRJACNSA-N	300.227	-2.858	0	1	DAAF	in-man
CC(=O)Nc1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	96901259	QNGVKPHBXKEZTB-DGTMBMJNSA-N	313.306	-1.176	0	1	DAAF	
C#[N+]c1cn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c12	238780596	HZPPIDOPJJCRML-PUZBXXCTSA-O	308.274	-1.488	0	1	DAAF	
C[C@H](O)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)C(C)(C)O	2356472727	GXIRVRAYFXJIRQ-OXUWNYNTSA-N	315.366	-1.212	0	1	DAAF	
Nc1nc(N)c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1	4878665	KGNGTSCIQCLKEH-ZPXCCIAKSA-N	304.259	-3.887	0	1	DAAF	in-man
O=C1C[C@H](O)[C@@H](CO)O[C@H]1NS(=O)(=O)c1ccc(O)cc1	1857598693	HWGAFMXXXBOMJE-MVWJERBFSA-N	317.319	-1.292	0	1	DAAF	
O=C(C=Cc1ccc(O)cc1)OC[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	2356572873	RDNRPPQDNQOCBZ-DEQVHRJGSA-N	324.285	-1.043	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356644343	BUEBVQCTEJTADB-HWEYGDJASA-N	312.271	-4.758	0	1	DAAF	
CN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(Cc3cnc[nH]3)C2)C1=O	2356711414	YEDLTDOWWPWGJY-GHMZBOCLSA-N	305.338	-1.602	0	1	DAAF	
N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](N)C[C@@H](N)[C@@H](O)[C@@H]1O	13507543	JGSMDVGTXBPWIM-LJSCMWOASA-N	323.346	-5.082	0	1	DAAF	
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	26648612	OLBUBQCXGZCOQZ-YUMQZZPRSA-N	318.282	-1.210	0	1	DAAF	
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@H]1O[C@@](O)(OC[C@]2(C)[C@@]1(C)O)[C@@H]3O	103565134	FXSXIGSJZASIME-VGSPPYGPSA-N	316.350	-1.298	0	1	DAAF	biogenic,in-vitro
O=c1[nH]c2c(=O)[nH]c(=O)n([C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c2[nH]1	238765780	MFGPUMDDJCTHOI-KBDBTLMNSA-N	300.227	-3.682	0	1	DAAF	
O=P(O)(O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O	253712189	SUOVZHSCVZEZAV-BYIBVSMXSA-N	324.115	-2.571	0	1	DAAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	238752291	CQHWROCHCWOEOA-FJLJWIHGSA-N	310.299	-3.342	0	1	DAAF	
Cc1cn([C@H]2C[C@H](n3cc(CO)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	6521342	NBDUKFFZXZQJHT-HBNTYKKESA-N	323.309	-1.550	0	1	DAAF	
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1	13516551	SMHHXNJIRLTYFN-ZYUZMQFOSA-N	307.195	-1.423	0	1	DAAF	in-vitro
NC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	27415606	DPZDEWLSXRKQCU-GTPRZXKGSA-N	311.273	-1.299	0	1	DAAF	
OC[C@H]1O[C@@H](c2nc(-c3ccccn3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O	169311046	FHZXEAOXQRXVLW-KAMPLNKDSA-N	308.294	-1.618	0	1	DAAF	
CC(C)[C@H](NC(=O)[C@@H](CN)NC(=O)C=CC(N)=O)C(=O)O	2356422808	IRWJJINNIZZEIB-XCBNKYQSSA-N	300.315	-2.303	0	1	DAAF	
CSC(SC)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](N)[C@H](C)O	2356528301	STJRFBDTLDXYGY-JCFLJZJNSA-N	301.430	-1.810	0	1	DAAF	
O=C(O)[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	14586172	PRBPGFIPERGSFI-XTXQDWKCSA-N	314.290	-1.371	0	1	DAAF	endogenous,in-man
N[C@@H](CN[C@@H](CN[C@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	22923900	XFTWUNOVBCHBJR-JKUQZMGJSA-N	307.259	-3.041	0	1	DAAF	in-man
O=c1[nH]cnc2c1nc(Cl)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8830740	ROPMUQKCJYNROP-FULWYAMNSA-N	302.674	-1.616	0	1	DAAF	
OC[C@H](O)[C@H](O)Cc1cncc([C@@H](O)[C@@H](O)[C@@H](O)CO)n1	100823370	MBHUNOHYVYVNIP-IIRVCBMXSA-N	304.299	-3.519	0	1	DAAF	endogenous,in-man
COC1=C[C@@H]2[C@H]3[C@@H]4C(=O)NC(=O)[C@@H]4[C@@H]3[C@@H]1[C@@H]1C(=O)NC(=O)[C@H]21	169369915	NYSWBHNBHPPOIS-GLKPVTTCSA-N	302.286	-1.200	0	1	DAAF	
NC[C@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O	3653405	FENFAHGXUBBCQN-RXMQYKEDSA-N	317.246	-1.530	0	1	DAAF	
OC[C@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	25994255	IXFTUTFRGNVOPW-LZXPERKUSA-N	313.350	-2.112	0	1	DAAF	
CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)NCC(N)=O)N(O)C=O	29347341	RAXHTZIZONRFNI-IUCAKERBSA-N	302.331	-1.645	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	53683525	RBZIIHWPZWOIDU-IJZUXERNSA-N	321.326	-4.213	0	1	DAAF	in-vivo
NC(=O)c1ccccc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356493635	AEMUKQHDNNVAES-NKGMTQDZSA-N	313.262	-1.944	0	1	DAAF	
CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356499408	DDMBYMQDYQAZRZ-XHJNMGKDSA-N	314.290	-1.227	0	1	DAAF	
N=C(N)N[C@@H]1[C@H](O)[C@H](N)[C@H](O)[C@H](O)[C@@H]1OP(=O)(O)O	2356654254	YFFQDNQRUIYSNO-WPZOHXRQSA-N	300.208	-4.260	0	1	DAAF	
CC(C)CC[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356835543	KSQUXZFVIOCIHF-IKKURHKOSA-N	308.371	-1.010	0	1	DAAF	
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O)[C@@H]2O)[C@@H]2N[C@@H]2[C@@H]1O	27552144	WKMVJSLNHCBTFR-YVRLZLJBSA-N	304.347	-4.463	0	1	DAAF	
CO[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(CO)o1	2356528441	ZNNSGMPQXHGTSB-NMIFLECGSA-N	320.294	-1.767	0	1	DAAF	
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]2O)[C@H](N)[C@H](O)[C@@H]1O	253820047	ZYIPIEMXJZJLOV-HHCLWYRDSA-N	322.362	-5.116	0	1	DAAF	
CC(C)C(=CCO)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356658032	CJHYQFOIQFTVFE-BJJPWKGXSA-N	306.355	-1.232	0	1	DAAF	
N[C@@H](CCCCN[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	14584037	CFQJLIHMLCPJQF-WBBBMGQGSA-N	322.314	-2.950	0	1	DAAF	in-man
CC(=O)[C@@]1(O)C=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1	2356813948	BWBYOMWIDCKMAI-KVJUNOMYSA-N	306.267	-3.005	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@H](n3cccn3)[C@H]2O)c(=O)[nH]c1=O	28005438	KCAFXBRTKGRNCU-DTHBNOIPSA-N	308.294	-1.467	0	1	DAAF	
N=C(N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH]c(=O)c12	39004418	CQVSGRBPWUXLOH-GVYNHYCVSA-N	309.282	-2.380	0	1	DAAF	
O=C(N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)OCc1ccccc1	261118969	JFBIJRBPQWEESG-NZEXEKPDSA-N	313.306	-1.287	0	1	DAAF	
CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13547654	HHBDDEZLXDKDHK-ZRFIDHNTSA-N	323.309	-1.019	0	1	DAAF	in-vitro
NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	32022810	HRHNKFTXLIBQPZ-OHOOMVFDSA-N	324.297	-2.694	0	1	DAAF	
C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@@H]1O	49020750	KDFHOLVXHIJBCM-SEBFSPHVSA-N	308.294	-1.625	0	1	DAAF	
Nc1ncnc2c1cnn2Cc1cn(COC[C@@H](O)CO)nn1	31904957	DIVFBQJZPAOWBQ-VIFPVBQESA-N	320.313	-1.624	0	1	DAAF	
Nc1nc(NCCO)nc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O	103252642	VYTOUWCSIAAMRB-MVKOHCKWSA-N	310.314	-1.547	0	1	DAAF	
COc1cc(O)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238749207	LWEHRPZXRYZMDC-LBELIVKGSA-N	302.279	-1.421	0	1	DAAF	
Cc1cc(CCO)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356751762	MMGAVCFAFFQDCQ-QKGCVVFFSA-N	314.334	-1.291	0	1	DAAF	
COc1nc(N)c(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C	16958596	PGVODIOYTVZUKM-IOXZJONWSA-N	302.287	-2.778	0	1	DAAF	
CC[C@H](C)[C@H](N)C(=O)OC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O	1857603113	VCVNDFNILXICTE-SSRBZLIGSA-N	313.354	-1.637	0	1	DAAF	
NC[C@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O	28021860	FSXMGFDJECXVNY-XVMARJQXSA-N	306.116	-1.094	0	1	DAAF	
Cc1ccsc1C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28571191	RBJHYRSSDJTKJM-LOLAFCHLSA-N	303.336	-1.414	0	1	DAAF	
Nc1nc(N)c2nnn(C[C@@H](CO)OCP(=O)(O)O)c2n1	3636957	VXDBQGLWQMDPCQ-BYPYZUCNSA-N	319.218	-2.102	0	1	DAAF	
O=C(O)CO[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@@H]1O	26579165	XNFMEARKEBLVHT-ATRFCDNQSA-N	312.167	-1.290	0	1	DAAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)C[C@H](O)O[C@@H]2C)[C@H]1O	238766522	CHLUFLZPPJOEDT-DFZGMAKTSA-N	308.327	-1.659	0	1	DAAF	
O=C(CCc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299824406	ATPPZJWZWDXLKS-TVKJYDDYSA-N	311.334	-1.465	0	1	DAAF	
OC[C@@H]1NCC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356386881	ZFBSYXPXCAAPOU-ZCMNCSCRSA-N	309.315	-4.113	0	1	DAAF	
O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	1608354	LQXDVFNMJJJMGK-IOSLPCCCSA-N	311.250	-1.966	0	1	DAAF	biogenic
Cn1nc(N)c2nn([C@H]3C[C@H](O)[C@@H](CO)O3)c3ncnc1c23	26848639	RJIHQJYBBQNPNK-RRKCRQDMSA-N	305.298	-1.064	0	1	DAAF	
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O	58590509	CUWUTXJWNAGRTL-YUMQZZPRSA-N	303.319	-2.684	0	1	DAAF	
OC[C@H](O)[C@@H](O)Cc1cncc([C@@H](O)[C@@H](O)[C@@H](O)CO)n1	100823368	MBHUNOHYVYVNIP-NGDQXYMTSA-N	304.299	-3.519	0	1	DAAF	endogenous,in-man
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)O[C@H]([C@@H](O)CO)[C@H]1O	587406912	FMPVPFWGKPNTER-ZGFBFQLVSA-N	323.301	-1.079	0	1	DAAF	
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O	6361565	QYNRIDLOTGRNML-BRJDUZQKSA-N	312.271	-4.758	0	1	DAAF	in-man
COCCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	29127519	RTBVMVGMDMZLPS-UORFTKCHSA-N	310.310	-1.373	0	1	DAAF	
CC[C@]1(CO)O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	49785300	VMTDADBHZQTNNM-XXSPCDMZSA-N	322.321	-1.235	0	1	DAAF	
C/C1=C\N2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C[C@@H](O)CNC1=O	238788948	NHYVSYNEKPUKHS-SKXBXKCESA-N	309.322	-2.056	0	1	DAAF	
C[C@H]1O[C@@H](n2c(=O)nc(N)c3c(O)nc(=N)[nH]c32)[C@H](O)[C@@H]1O	1857535355	YWFPLSNLFUFWAD-UBBGWMJQSA-N	310.270	-2.474	0	1	DAAF	
CN1CCC(N2CC3(C2)C(=O)N(C)C(=O)[C@H]2C[C@H](O)CN23)CC1	2356481477	QZBWQKHJVVPUEE-QWHCGFSZSA-N	322.409	-1.431	0	1	DAAF	
N=C1N[C@H]2[C@H](COC(=O)NO)NC(=N)N3CCC(O)(O)[C@]23N1	14691903	AGUPJSLCNZPQMF-HGRQIUPRSA-N	315.290	-3.413	0	1	DAAF	endogenous,in-man
COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15047808	SIMPNXWTAVEOTO-XGFWRYKXSA-N	316.306	-1.634	0	1	DAAF	endogenous,in-man
Nc1nc(N)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17378233	KGNGTSCIQCLKEH-NUSWQKIFSA-N	304.259	-3.887	0	1	DAAF	endogenous,in-man
CO[C@@H]1[C@H](O)[C@@H](n2cnc3c(S)nc(N)nc32)O[C@@H]1CO	17420651	KQNMPWKRWUZIHC-ASCDQALMSA-N	313.339	-1.037	0	1	DAAF	
OC[C@H](OS(O)(O)O)[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO	100032187	YWOSRVQDYDWMAB-QKCLAQEOSA-N	319.332	-2.738	0	1	DAAF	in-vivo
CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O	2356288073	VHQDIVJIXPQZBY-SDDRHHMPSA-N	301.368	-1.151	0	1	DAAF	
N=C(N)N[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](N)[C@H]1O	2356626282	RCHWKUFHKPKXKQ-ZRLKHTKASA-N	300.208	-4.260	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n(CC(=O)O)c1=O	6521432	NKHKMLVOWFIIIG-PNHWDRBUSA-N	316.266	-2.985	0	1	DAAF	
O=c1[nH]c(=O)c2[nH]c(=O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	14687103	XRFDFDQNRIGZOW-MITLYWJASA-N	300.227	-3.682	0	1	DAAF	biogenic
Cc1cn([C@H]2C[C@@H](O)[C@@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	26154918	KDBVWKDXPUPPKQ-ATRFCDNQSA-N	308.183	-1.440	0	1	DAAF	
Nc1nc(N)n(CCOCP(=O)(O)O)c(=O)c1CC(=O)O	27560794	BDYQKWAIBGNYPV-UHFFFAOYSA-N	322.214	-1.813	0	1	DAAF	
OC[C@H]1O[C@H](n2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O	73170131	PFQUNHCEXAFDEN-BNDIWNMDSA-N	308.294	-1.688	0	1	DAAF	
O=c1[nH]cnc2c1ncn2C[C@@H](O)COCP(=O)(O)O	73219945	NUPKGLREIXDUDS-ZCFIWIBFSA-N	304.199	-1.368	0	1	DAAF	
O=C(O)CCCCCNC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1	101025661	QWBVWTRVTOLDPS-MRGUHSIWSA-N	305.327	-1.645	0	1	DAAF	
Cc1cn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)nc1N	138147335	GLSXTZUEAMDDQV-JXOAFFINSA-N	319.210	-1.092	0	1	DAAF	
C[C@@H]1O[C@@H]2O[C@@H]3[C@H](O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@@H]2[C@@H](O)[C@H]1O	2356540689	GPNBVTXKEGZPLX-BRHXMVAFSA-N	322.266	-3.232	0	1	DAAF	
COc1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40409417	VURDEQHSCYNQHY-BZNQNGANSA-N	302.279	-1.421	0	1	DAAF	
O=C(O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	113896978	XSSDYIMYZONMBL-HMUNZLOLSA-N	300.263	-1.437	0	1	DAAF	
CC(=O)OC[C@@H]1O[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	14714821	LFSNZQYOCQSGEL-OSUNSFLBSA-N	306.267	-1.509	0	1	DAAF	endogenous,in-man
O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	14979157	IHLOTZVBEUFDMD-UUOKFMHZSA-N	320.283	-3.105	0	1	DAAF	in-vitro
Nc1nc(=O)n([C@@H]2C[C@H](CO)[C@H](O)[C@@H]2O)cc1Br	40843766	AEJHICRQLOZULZ-CCXZUQQUSA-N	320.143	-1.137	0	1	DAAF	
C[C@]1(O)[C@@H](n2cnc3c(C(=N)NO)ncnc32)O[C@H](CO)[C@H]1O	49019225	SPSQVGDRHYOGRY-VWCQISNXSA-N	324.297	-1.868	0	1	DAAF	
NCCCC[C@@H](N[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	100822075	HFIFPDNTHBGIPX-GWRHWDGRSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
O=C(O)c1ccc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356443535	OPHLJAQTOYKXTB-OQEOFVATSA-N	316.262	-1.731	0	1	DAAF	
NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5159181	FGIKBEHQPSXRFZ-CHWFTXMASA-N	304.324	-1.815	0	1	DAAF	
CC(=O)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	12405285	XGFZBMXFFDOTCM-JTFADIMSSA-N	309.282	-1.777	0	1	DAAF	
CN(O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	33816075	FHRQXRNSJPITKW-YUTYNTIBSA-N	311.298	-1.347	0	1	DAAF	
CCOCCOCCNC(=O)CC(=O)N[C@H]1CCOC1=O	71318721	WEAKCDGKSKASCT-JTQLQIEISA-N	302.327	-1.023	0	1	DAAF	
COC(=O)[C@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O	95921446	QQQLKKYLIRADTB-HLQGBQNFSA-N	307.299	-2.492	0	1	DAAF	
O=C1O[C@H]([C@@H](O)[C@@H]2NCCc3nc4ccccn4c32)[C@H](O)[C@@H]1O	962985679	QSRRNWMASWMYHG-RMTQGBGSSA-N	319.317	-1.471	0	1	DAAF	
O=c1cc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)occ1O	2356307504	ZBXNDOIHEAKRRL-LVEVGFFFSA-N	304.251	-2.338	0	1	DAAF	
CCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13796771	UQGKLARJCHZHSS-QRIDJOKKSA-N	322.325	-1.446	0	1	DAAF	in-vitro
CCCNc1nc2c(N)ncnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49049983	NWTYDBOTPUVADO-PPSWKLDYSA-N	324.341	-1.158	0	1	DAAF	
O=c1[nH]cnc2c(CNC[C@@H](O)CP(=O)(O)O)c[nH]c12	96282363	GLYTVTTVHOOYFN-SSDOTTSWSA-N	302.227	-1.121	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1ncc(O)nc1=O	254141533	CDXWGODPHKIAQE-JFVLHOSNSA-N	316.270	-3.540	0	1	DAAF	
O=Cc1cc(O)c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	238780397	HKXYEFSXRYCSHH-JPYZYGQNSA-N	316.262	-1.911	0	1	DAAF	
O=C(O)C[C@@](O)(C[C@@H](OP(=O)(O)O)C(=O)O)C(=O)O	2356671594	FALPOIVZVAYAKB-NFNCENRGSA-N	302.128	-1.771	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]2O)cc1F	13542772	NXEADJBLBYYPHZ-UAKXSSHOSA-N	307.190	-2.497	0	1	DAAF	
CC(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@H]1O[C@@](O)(C(=O)O)C[C@@H]1O	13813230	ZKDMLSDSJQJFAB-LMZCWSDNSA-N	309.271	-3.872	0	1	DAAF	
CC(C)/C(=C\CO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	39156967	CJHYQFOIQFTVFE-JCLVQMKJSA-N	306.355	-1.232	0	1	DAAF	
O=C1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=C1O	104361637	VMBZDIQDNQIPAL-MJGQQGJGSA-N	308.239	-2.944	0	1	DAAF	in-man
NC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	26971531	ULRASSNVJHWKCB-ZCFIWIBFSA-N	302.231	-1.112	0	1	DAAF	
NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC(=O)N1	27858385	HNEABOKGLREENG-VWYCJHECSA-N	322.365	-1.268	0	1	DAAF	
N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@@H]3CO	169308952	KGZUAWGZGFJXGH-LJQSUJOQSA-N	303.271	-4.425	0	1	DAAF	
N[C@H]1C[C@H](N)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2N)[C@@H](O)[C@H]1O	238757083	JGSMDVGTXBPWIM-FPISPMDTSA-N	323.346	-5.082	0	1	DAAF	
O=C(Cc1ccc(O)cc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356414431	WBCJLLACAHOLSS-RHZHCTOVSA-N	313.306	-2.149	0	1	DAAF	
CO[C@@H]1O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)[C@](O)([C@H](C)O)C[C@H]1O	2356545280	HYNXXRKYDMBPFL-RGFFYMEVSA-N	310.343	-2.287	0	1	DAAF	
N[C@H](CO)[C@H]1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(=O)O	22788979	IOOVFQXJDCDSOE-MDZLAQPJSA-N	309.322	-1.535	0	1	DAAF	in-vivo
O=C1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=C1O	104361631	VMBZDIQDNQIPAL-MTYTYGDRSA-N	308.239	-2.944	0	1	DAAF	in-man
CC1(C)OC(=O)C[C@@H]1CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356619386	FKEVUODPBVBGOT-VNRLQFKDSA-N	320.338	-1.465	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	28825579	NTQWZXRSBBGWFC-MRRNQDDQSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
O=C(N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)OCc1ccccc1	40651364	JFBIJRBPQWEESG-QWQWKMKNSA-N	313.306	-1.287	0	1	DAAF	
OC[C@@]12OCC(Nc3ccccc3)=N[C@H]1[C@](O)(CO)[C@H](O)[C@@H]2O	40689067	VCQTVMUCIZQHEV-QTVXIADOSA-N	324.333	-1.914	0	1	DAAF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1C	2356411025	WTMGLHDWVJDFJD-BJJPWKGXSA-N	316.306	-1.112	0	1	DAAF	
CCNC(=S)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@H]1O	2356742627	MOKZKHRGIIYCDN-MRTMQBJTSA-N	316.383	-2.508	0	1	DAAF	
Nc1nc2c(sc(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	3799787	BUPFRCZRKDMLQR-VPENINKCSA-N	300.296	-1.631	0	1	DAAF	
N[C@H](CCC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	27077089	QIFGMZZTJRULMA-PRJMDXOYSA-N	319.314	-1.670	0	1	DAAF	
NC(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@H](O)CO)no[n+]1[O-]	40429465	NPXIFCWHRFGHJW-FBCQKBJTSA-N	317.210	-3.028	0	1	DAAF	
OC[C@H]1O[C@@H](n2cc(-c3ccccn3)nn2)[C@H](O)[C@@H](O)[C@H]1O	49113693	IOCRYXOTSAXESZ-KSSYENDESA-N	308.294	-1.688	0	1	DAAF	
CN(C)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	169351289	VZHKAUVELJZXAL-LBPRGKRZSA-N	303.403	-1.060	0	1	DAAF	
OC[C@H]1O[C@@H](OC[C@H](O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	2356738204	DDKQCNQJANTYLB-AJSWTNHPSA-N	300.307	-1.464	0	1	DAAF	
O=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2[nH]1	29252438	XRFDFDQNRIGZOW-VCAJRUBLSA-N	300.227	-3.682	0	1	DAAF	in-vitro
CCC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	58633548	QZBCMZXFDLYCRV-BLMTXZDNSA-N	323.298	-3.482	0	1	DAAF	in-vitro
O=P(O)(O)O[P@](=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	64622548	IFCVBEAOTXDWNE-AIHAYLRMSA-N	310.088	-2.348	0	1	DAAF	in-vitro
CCCCn1cc(COC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)nn1	1857546440	QFWXXKCDDXYSRE-SJHCENCUSA-N	317.342	-1.605	0	1	DAAF	
Cc1ccc(O)c(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356451651	MSQSKCGHEBBXTE-GHMOJZLGSA-N	314.290	-1.343	0	1	DAAF	
C[C@]1(O)C[C@H](O)[C@]2(O)[C@@]13CC(=O)OC[C@@]2(C)[C@@](C)(O)C(=O)C3	2356554718	WBOZJIDVGOGODB-OQOYIOQDSA-N	314.334	-1.104	0	1	DAAF	
CC(=O)N1CCC(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)CC1	4260124	HKDWOHDXERAESM-GFCCVEGCSA-N	322.365	-1.586	0	1	DAAF	biogenic
CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O	13519002	AYFVRYXNDHBECD-YUMQZZPRSA-N	303.315	-1.480	0	1	DAAF	
OC[C@H](O)[C@H](O)[C@H](O)c1cnc(C[C@H](O)[C@H](O)CO)cn1	14725859	FBDICDJCXVZLIP-MJDLHHQISA-N	304.299	-3.519	0	1	DAAF	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)O)[C@@H](O)[C@@H]1O	48999100	MCCVCSQDEMZLCN-RULCWPDDSA-N	309.282	-1.108	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@@H](O[C@H]2O[C@@H](CO)C(=O)C[C@H]2N)[C@H](O)[C@H]1O	2356342888	DUGNFLRRNRIJOU-RYKLBMQASA-N	305.331	-3.845	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@@H](n2ccc(N)nc2=O)[C@@H]1O	1654723	DBLIMSUPOMWVSQ-SFKDOBOXSA-N	301.299	-1.894	0	1	DAAF	
Cn1nc(N)c2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23	13099130	HOGVTUZUJGHKPL-VPFIQFBESA-N	320.309	-1.488	0	1	DAAF	
OC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@]2(CO)OCC(Nc3ccccc3)=N[C@@H]12	26579336	VCQTVMUCIZQHEV-XPABHHOTSA-N	324.333	-1.914	0	1	DAAF	
COC(=N)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	49017571	KUKAUPLTXIPRKW-BVZPQAQISA-N	323.309	-1.200	0	1	DAAF	
N[C@@H](CCC(=O)N[C@@H](CSO)C(=O)NCC(=O)O)C(=O)O	219973738	PFXSQLOWBQWLCX-WDSKDSINSA-N	323.327	-1.930	0	1	DAAF	in-vitro
OC[C@H]1O[C@H](OCCc2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356448935	VMJSQSHKQAWVBB-BJJPWKGXSA-N	316.306	-1.543	0	1	DAAF	
NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	5159179	FGIKBEHQPSXRFZ-GWOFURMSSA-N	304.324	-1.815	0	1	DAAF	
N[C@@H]1C[C@@H](n2cc(Br)c(=O)[nH]c2=O)O[C@@H]1CO	27997244	WZVDOANMUPJDJO-QYNIQEEDSA-N	306.116	-1.094	0	1	DAAF	
OC[C@H](O[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO	238782663	YUSNDFRUEQZBJG-UZTPLQPHSA-N	314.287	-5.122	0	1	DAAF	
C=CCN1C(=O)[C@@H]2CN(C(=O)COCC(=O)O)CCN2C1=O	5434221	YFERTIKNUMHYGN-VIFPVBQESA-N	311.294	-1.251	0	1	DAAF	biogenic
O=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	14687099	XRFDFDQNRIGZOW-WCHFOYDZSA-N	300.227	-3.682	0	1	DAAF	in-vitro
C[C@@H](O)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27641157	NKLFJHRPBXXAIE-MUWHJKNJSA-N	302.308	-1.102	0	1	DAAF	
CNC(=O)[C@@H]1O[C@H](n2cnc3c(NC)ncnc32)[C@@H](O)[C@H]1N	35334153	YRQPFXUCXVGNQQ-GTPRZXKGSA-N	307.314	-1.800	0	1	DAAF	
C[C@@H]1O[C@H](CNS(=O)(=O)c2cnn(C)c2)[C@@H](O)[C@H](O)[C@@H]1O	1857615433	GJBCBKZUJOQANO-GWAIUBNMSA-N	321.355	-2.432	0	1	DAAF	
N=C(N)C=CNC(=O)c1cc(NC(=O)[C@@H]2C[C@H](O)C(=N)N2)c[nH]1	2356738150	AFDQPSWDNPFMNH-IUCAKERBSA-N	319.325	-1.167	0	1	DAAF	
CCONC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13861532	HUOPPEPOYIWOPW-FLNNQWSLSA-N	324.297	-1.905	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)N[C@H](O)N2CCOCP(=O)(O)O	43066901	MOLZRVKUJFFFAQ-QMMMGPOBSA-N	307.203	-1.988	0	1	DAAF	
COc1nc(O)c(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1	254129601	VSJOLCXIFHQZRD-SEXAQLQKSA-N	318.286	-3.015	0	3	DAAF	
N=C1N[C@@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	4262008	CFMYXEVWODSLAX-PZKHIREQSA-N	319.270	-5.310	0	1	DAAF	in-vitro
N=C(N)N[C@@H]1[C@@H](C(=O)O)CN[C@H](NC(=O)C(F)(F)F)[C@@H]1O	26577873	SEOQAJURKAAXPW-NRXMZTRTSA-N	313.236	-2.492	0	1	DAAF	
OC[C@H]1O[C@@]2(ON=C(c3ccncc3)S2)[C@H](O)[C@@H](O)[C@@H]1O	84339037	HLUXCJKYUBPJHJ-WSOSLHDDSA-N	314.319	-1.366	0	1	DAAF	
O=C1Nc2ccccc2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	139922587	XWBYNODXNDRASJ-SSLNLQFTSA-N	311.290	-1.504	0	1	DAAF	
Cc1c(O)cc(O)c(C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO)c1C	2356621423	AZTRQZXCYWRXFG-GVXVVHGQSA-N	316.306	-1.054	0	1	DAAF	
CC1=CN2C(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@H]2C[C@@H](O)CNC1=O	2356760789	NHYVSYNEKPUKHS-YTWAJWBKSA-N	309.322	-2.056	0	1	DAAF	
Nc1ccn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)nn2)c(=O)n1	40404046	NCMNYURQFXRKEA-IQJOONFLSA-N	308.298	-1.894	0	1	DAAF	
CC(=O)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40933857	VXNVOYRAYBBNPE-LPUQOGTASA-N	314.290	-1.227	0	1	DAAF	
NCCCC[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O	49088094	RZYPQXDAXRYSQG-IUCAKERBSA-N	314.342	-1.839	0	1	DAAF	
N[S@@](=O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49112513	CVUBOZOQGQKAPH-PUHOFUEYSA-N	315.311	-2.581	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3nnnc(O)c32)[C@H](O)[C@H](O)[C@@H]1O	2356325386	ONAOTWYINPONOS-MEKORHTRSA-N	315.242	-3.395	0	1	DAAF	
CC(=CCC[C@@H](C)O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356554233	RYOZPJPMEMWLIF-IKKURHKOSA-N	306.355	-1.090	0	1	DAAF	
O=S(=O)(NCCOCCO)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	473083456	BSPCKKTWAGBOEL-HXFLIBJXSA-N	316.332	-4.142	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	6523979	XASGHKUSSKNFGM-JBBNEOJLSA-N	321.127	-1.426	0	1	DAAF	
O=c1ccn(C[C@H]2O[C@@H](O)[C@@H]3O[P@](=O)(O)O[C@H]23)c(=O)[nH]1	238730773	AFTLDBVPRCDOJK-XVFCMESISA-N	306.167	-1.862	0	1	DAAF	
CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](N2CCN(C)CC2)[C@H]1O	2356817138	DHXPGXHJGNRRBV-BNDIWNMDSA-N	314.386	-1.594	0	1	DAAF	
OC[C@]12OC[C@@H]3O[C@@](CO)(OC[C@@H](O1)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]3O	5426424	WMUHBTATSZQNJG-XXEUAGSTSA-N	324.282	-4.348	0	1	DAAF	in-vitro
O=C(O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	34269365	PRBPGFIPERGSFI-SSLNLQFTSA-N	314.290	-1.371	0	1	DAAF	biogenic,in-vitro
Nc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](N)C(=O)O)cc1	1772588718	HIBMROJQICELNY-JGVFFNPUSA-N	303.296	-1.588	0	1	DAAF	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)CCN2	82204836	QNSJCICXGAZXTG-UHFFFAOYSA-N	316.321	-1.224	0	1	DAAF	
CC(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	96900633	DCCJHZKQNIFNNA-DGTMBMJNSA-N	313.306	-1.176	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	198756938	ZYGRMYIEMYKEIT-RKQHYHRCSA-N	300.307	-1.249	0	1	DAAF	
O=c1[nH]c(=O)n(O[C@H]2C[C@@H](O)[C@@H](CO)O2)cc1SCCO	27648278	YGCBPFVMJLIIGE-BHNWBGBOSA-N	320.323	-2.482	0	1	DAAF	
O=c1nc(O)ccn1[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	2356369892	UNCDCHFDSMPFJG-XZBKPIIZSA-N	310.155	-2.365	0	1	DAAF	
O=C(O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356737547	CBTFERBMQQAROP-OQEOFVATSA-N	316.262	-1.731	0	1	DAAF	
N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N)O[C@H](CO)[C@H](O)[C@@H]1O	2356843533	NMTZMCPTENZRBY-KPMQFXLJSA-N	324.330	-5.048	0	1	DAAF	
NS(=O)(=O)c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	5159178	FGIKBEHQPSXRFZ-DBIOUOCHSA-N	304.324	-1.815	0	1	DAAF	
COC(=O)[C@H](C[C@@H](C)C(=O)OC)NC(=O)[C@@H](N)CC(=O)O	96902551	UYALNSFOJUOCGU-CSMHCCOUSA-N	304.299	-1.355	0	1	DAAF	
CS/C=C/c1nn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27889210	GKWYTVIDPKKMDO-BKTAMIDGSA-N	301.324	-1.094	0	1	DAAF	
CN(C)C(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49125872	IATMAQXWZNAXLV-MEUQOTJWSA-N	308.298	-1.884	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@H](n2cc(F)c(O)nc2=O)[C@@H]1O	299815613	PVANNJOKKPSCMK-RYPBNFRJSA-N	320.273	-1.631	0	1	DAAF	
O=c1ccc2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc2o1	2356391308	UMXDJWMIEHQSHF-HUGQBSPZSA-N	324.285	-1.028	0	1	DAAF	
O=C(O)Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356684791	YHJWCNZGHBFVTB-RMTQGBGSSA-N	314.290	-1.508	0	1	DAAF	
NC[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](N)C[C@@H](N)[C@@H]2O)[C@@H](N)[C@@H](O)[C@@H]1O	28009989	ZYIPIEMXJZJLOV-WTMNFQDGSA-N	322.362	-5.116	0	1	DAAF	
O=C(O)CC[C@H](NC(=O)CP(=O)(O)O)P(=O)(O)O	28104245	BEIKTXYFTMUZPT-RXMQYKEDSA-N	305.116	-1.351	0	1	DAAF	
O=C(O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	34162593	KVRUHZSAKSIVTD-JEUROIALSA-N	316.262	-1.731	0	1	DAAF	
CC(=O)NN1C(=O)N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O	299821781	MAHIOGAAEAWGLR-JNFBUWDASA-N	305.243	-4.241	0	1	DAAF	
CN(C)c1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17418532	YNXIJOYYBJOOJH-ICQCTTRCSA-N	311.298	-2.203	0	1	DAAF	
O=P(O)(O)O[P@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO	35328262	DUQMUVMFEODVAE-LMVFSUKVSA-N	312.104	-2.712	0	1	DAAF	in-vitro
OCc1cccc(O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356637359	QHQPAWAPIKTLIR-OOTJXSFTSA-N	302.279	-1.937	0	1	DAAF	
NS(=O)(=O)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	28525347	OVNSMQPCAXGZLO-BBVRLYRLSA-N	307.284	-2.595	0	1	DAAF	
CC(=O)N[C@H]1[C@@H](n2ncc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O	31871212	CDXWGODPHKIAQE-HOQQJHGQSA-N	316.270	-3.952	0	1	DAAF	
Cn1c(=O)n(C)c(=O)n(CCC[S@@](=O)CC(N)=O)c1=O	84706696	VLORMGUWDLBYDQ-FQEVSTJZSA-N	304.328	-3.130	0	1	DAAF	
COC1=C[C@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@@H]1[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]21	253703239	NYSWBHNBHPPOIS-KVVBPMCQSA-N	302.286	-1.200	0	1	DAAF	
N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	31489885	TZQKKPBFBDTCRN-AJDRIWCOSA-N	317.254	-3.940	0	1	DAAF	in-vitro
CN1CCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)CC1	27200912	GNBDGVKBLIFBSY-UHFFFAOYSA-N	318.203	-1.375	0	1	DAAF	
C[C@]1(CO)O[C@@H](n2cc(C(=N)N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	38960966	XOBGWTHSCITRLB-PTYMLPSESA-N	323.309	-1.990	0	1	DAAF	
O=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	85648537	ITSGGSZQQLOKQY-RKQHYHRCSA-N	314.290	-1.609	0	1	DAAF	biogenic,in-vitro
C[C@H](O)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)(C)O	2356472726	GXIRVRAYFXJIRQ-NFOTXUCKSA-N	315.366	-1.212	0	1	DAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(N)(N)=O)O2)c(=O)[nH]c1=O	2025127	GGXNNWRBOBCCJD-XLPZGREQSA-N	320.242	-1.464	0	1	DAAF	
CC(=O)N[C@H]([C@@H](O)C[C@@H](O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO	5884174	REORMAHRVILHOU-IHICSVBISA-N	311.287	-4.237	0	1	DAAF	in-vitro
NC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	48998615	GZQIRKXXZXIWEE-LZBJJOGQSA-N	311.254	-3.170	0	1	DAAF	
C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(=O)O)NC(=O)O)C(=O)O	584905384	HUCJTZSCCQLPOD-QYNIQEEDSA-N	305.287	-1.206	0	1	DAAF	in-vitro
COc1cc2c3c(c1)O[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587456160	SBQWIPQIDPIOJW-TYWRASTISA-N	310.302	-1.114	0	1	DAAF	
C[C@H](O)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@H]12)C(C)(C)O	2356348028	WEZOTHIZHDZTOB-CITXGKJTSA-N	301.339	-1.255	0	1	DAAF	
CC(=O)OC[C@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O	2356370025	LFSNZQYOCQSGEL-CSYMLDBXSA-N	306.267	-1.509	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	100829746	PBUKNNGDHZLXKG-DEMXRXMKSA-N	322.266	-3.123	0	1	DAAF	endogenous,in-man
O=C(/C=C/c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299828993	KIAHQWXLSODJCX-QHAFYCPUSA-N	309.318	-1.384	0	1	DAAF	
OC[C@H]1O[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O	73195837	WFOUFLABRMYNEG-DHGKCCLASA-N	322.321	-1.818	0	1	DAAF	
O=C1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O	257567143	VMBZDIQDNQIPAL-QMNVBCTFSA-N	308.239	-2.944	0	1	DAAF	endogenous,in-man
CC(=O)OC[C@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	14714820	LFSNZQYOCQSGEL-LDMBFOFVSA-N	306.267	-1.509	0	1	DAAF	endogenous,in-man
CC(C)Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49017991	SUTMDHLMLLQRCE-WOUKDFQISA-N	324.341	-1.160	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O)O2	587408810	OPUJFHIIUGZUDC-GHMOJZLGSA-N	323.301	-1.081	0	1	DAAF	
O=S(=O)(O)O[C@@H](CO)[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO	16051533	GQJNTGWORHHLED-QKCLAQEOSA-N	317.316	-4.074	0	1	DAAF	
COC(=O)C[C@H](C[C@@H](C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356520010	VYMPNVIBXBAUDP-MXRZFMFDSA-N	324.326	-2.495	0	1	DAAF	
COC(=O)C[C@H](C[C@H](C)O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356542976	HIXHJQYDTOCADR-NIOIGZDUSA-N	308.327	-2.221	0	1	DAAF	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@@]2(N1)[C@H]4O)[C@@H]3CO	2356793179	KGZUAWGZGFJXGH-GMDITGMISA-N	303.271	-4.425	0	1	DAAF	
CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12	26007401	DEVPUMFMPVTDPD-WCBMZHEXSA-N	319.291	-1.500	0	1	DAAF	
CC(C)[C@H](NP(=O)(O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O	28255704	RFOKYZVLQPVHRQ-FSPLSTOPSA-N	311.231	-1.862	0	1	DAAF	
OC[C@@H]1OC=C[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	95565278	HNXRLRRQDUXQEE-ZWAUSMFZSA-N	308.283	-3.563	0	1	DAAF	
O=C(O)[C@H](O)C[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238783768	ZUYPVQFMUYPJIH-AAFYHQKMSA-N	312.271	-4.001	0	1	DAAF	
CC(=O)N[C@H](CS[C@@H]1CC(=O)N(CC(=O)O)C1=O)C(=O)O	100392791	QKQXHWPRHPDOOT-RNFRBKRXSA-N	318.307	-1.479	0	1	DAAF	
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@@H]2N[C@@H]2[C@H]1O	253648143	WKMVJSLNHCBTFR-NGLWWLLJSA-N	304.347	-4.463	0	1	DAAF	
C[S@](=N)(=O)CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	2356590435	NPPALQSPDYMHBI-BRIIVKAVSA-N	309.344	-1.185	0	1	DAAF	
O=C(O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95635726	GEZJVEGHJRPQEX-BZNQNGANSA-N	316.262	-1.731	0	1	DAAF	in-vitro
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C=C[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	238747294	ILKCZSIFTWFKAX-FPQZDUEVSA-N	308.283	-4.176	0	1	DAAF	
COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO	13825321	FCPZETADVJQVHV-UHFFFAOYSA-N	323.348	-1.113	0	1	DAAF	
O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257527733	QYNRIDLOTGRNML-PPGDXSCSSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
O=C1O[C@H]([C@@H](O)[C@H]2NCCc3nc4ccccn4c32)[C@H](O)[C@@H]1O	962985675	QSRRNWMASWMYHG-FRVYIDGWSA-N	319.317	-1.471	0	1	DAAF	
N=C1N[C@H](O)[C@@H]2C[C@](O)(CO)[C@H]3[C@@H](O)C(=O)O[C@@]2(N1)[C@@H]3O	2356852701	QSPPIKMCLCIHLF-WPFCDADHSA-N	303.271	-4.233	0	1	DAAF	
OC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O	59206480	DKOQIDXJOZQKIG-IKNOIHQQSA-N	324.282	-4.348	0	1	DAAF	in-vitro
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1CO)[C@H]1C(=O)N(CO)C(=O)[C@H]31	263606321	QSVYAVFXEIKNMM-PIAOCPBHSA-N	306.274	-2.096	0	1	DAAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C	34645398	WTMGLHDWVJDFJD-RKQHYHRCSA-N	316.306	-1.112	0	1	DAAF	
CNC(=O)OC[C@@]1(O)CO[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	299835308	DDJWFWAGGMZOBG-KOLSJAJHSA-N	324.297	-1.615	0	1	DAAF	
Nc1nc(-c2cncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(=O)[nH]1	13490267	PWYADMBYGZFNAR-QCNRFFRDSA-N	309.282	-2.173	0	1	DAAF	
CSc1nc(O)c2ncc([C@H](O)[C@H](O)[C@@H](O)CO)nc2n1	17213947	QYMVMQNPXMFLEE-APQOSEDMSA-N	314.323	-1.405	0	1	DAAF	
Cc1cn([C@@H]2C=C[C@H](P(=O)(O)O)O[C@@H]2CO)c(=O)[nH]c1=O	28762315	NCKFRCXPYJYXTJ-HLTSFMKQSA-N	318.222	-1.163	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@@H]([C@@H]1CN2C(=O)C[C@@H]2O1)[C@H](O)C(=O)O	5442520	LAYRWBLEHAAUDH-GUVHNANBSA-N	315.326	-2.143	0	1	DAAF	in-vitro
COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C	5963145	JRYYPGRGZBRRME-DLUMPMLVSA-N	315.326	-1.616	0	1	DAAF	in-vitro
CS(=O)(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1O	40540485	MDJUSGVWPPQCOJ-ZXFLCMHBSA-N	305.312	-2.266	0	1	DAAF	
O=[S@](Cc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	66124149	IUNSINNYCWJCBU-DFWAMRRBSA-N	302.348	-1.265	0	1	DAAF	
COC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	238783325	RDPGEODUWQEQAR-YGEZULPYSA-N	314.290	-1.348	0	1	DAAF	
O=C1N=C(c2ccccc2)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	1857576198	BCSCGCOVRJYILO-QEGBUVANSA-N	308.290	-2.267	0	1	DAAF	
O=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	2356342958	HBVGYHUWOQIXHJ-RZUNNTJFSA-N	320.187	-4.538	0	1	DAAF	
O=C(CO)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1O	2356604723	FDONZIZJWIPGCO-JJEFIUSBSA-N	307.255	-4.094	0	1	DAAF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COC(=O)c1ccc(O)cc1	12153520	HELXVRZEFXGLOR-FIQHERPVSA-N	300.263	-1.809	0	1	DAAF	biogenic
CNc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998221	XKILAGHGKVXARL-BDXYJKHTSA-N	312.286	-2.645	0	1	DAAF	
O=c1[nH]c(O)c2nc(O)nc-2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	2356751821	PPXCGCOFZPGXMX-VCAJRUBLSA-N	300.227	-2.906	0	1	DAAF	
O=c1cc(NC2CC2)c2nnn3c2n1[C@@H]1O[C@H](C3)[C@@H](O)[C@H]1O	28524487	AYGAMVRPUMLMHY-GDECHXLSSA-N	305.294	-1.200	0	1	DAAF	
CNC(=O)CC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@H]13	2356854945	QXMJYKYEZDSECM-ZQWFHOFHSA-N	311.346	-3.002	0	1	DAAF	
C=CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	40873068	VKVLYAMJRNDQHH-LBPRGKRZSA-N	315.370	-1.710	0	1	DAAF	
CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2nnc(C(N)=O)c2N)[C@H]1O	64380887	JMQIUHJVNNFOLU-DZIGSVMLSA-N	319.343	-2.698	0	1	DAAF	
C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NO)nc(N)nc32)[C@@H]1O	71316472	NHXKKLZHKKCFJB-RUQSRZACSA-N	312.286	-1.789	0	1	DAAF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]2C)[C@H](O)[C@H](O)[C@@H]1O	238737690	CBMZDPBVDFEWRY-CSOAUFAESA-N	310.299	-3.342	0	1	DAAF	
O=C1CCC(=O)NCC(=O)NCCOCCNC(=O)CN1	4156141	CUQATCMJWFKZTJ-UHFFFAOYSA-N	300.315	-2.738	0	1	DAAF	
OCCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	6253025	BBOCDRLDMQHWJP-HAVGOBCSSA-N	311.298	-2.158	0	1	DAAF	
O=C(O)c1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	8380138	TZPBMNKOLMSJPF-FTEPDLOASA-N	300.263	-1.437	0	1	DAAF	in-man
O=Cc1cn([C@@H]2O[C@H]3[C@H](O)C[C@@H](C(=O)O)O[C@@H]3[C@H]2O)c(=O)[nH]1	83921224	UUPCVEZRKOQLAH-WHSUVHHGSA-N	314.250	-2.150	0	1	DAAF	in-vitro
NS(=O)(=O)c1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1	586894259	ZJIIOQMAEQWTLX-HTQZYQBOSA-N	301.280	-1.311	0	1	DAAF	
CO[C@H](C[C@H](O)[C@]1(O)C[C@H](O)[C@H](OC)O[C@@H]1C)[C@@H](O)[C@@H](C)O	2356766402	DPJADXJMXJQMMX-IVTCEYEFSA-N	324.370	-1.633	0	1	DAAF	
N=c1ccn2c(n1)O[C@H]1[C@H](OP(=O)(O)O)[C@H](CO)O[C@H]12	11612791	MHEIPMMGYDKOAW-VXUIKNBNSA-N	305.183	-1.509	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	13512025	FZLJPEPAYPUMMR-OZRXBMAMSA-N	301.188	-2.961	0	1	DAAF	in-vitro
CC[C@H]1Cn2c(c(NC(=O)CN)c(=O)n(CCOC)c2=O)N1	82208130	TXOXPALQHMJOFX-QMMMGPOBSA-N	311.342	-1.242	0	1	DAAF	
O=C1N[C@@H]2[C@H](C[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCCO3	1857560979	OKTKDIKXOONFJR-YPACSGCWSA-N	323.301	-1.155	0	1	DAAF	
CCCCOC(=O)C[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356779907	YUPCLHHTUNDMAN-IACVNHNDSA-N	322.354	-1.075	0	1	DAAF	
Cc1cn([C@H]2C[C@H](OCC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O	6521314	UGGFAVYFKYAKJM-DJLDLDEBSA-N	300.267	-1.405	0	1	DAAF	
COc1ncnc2c(N[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)ncnc12	27711318	GJKFEQPZRZBOJH-VXCSJDDCSA-N	309.282	-1.721	0	1	DAAF	
N=C(NN)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nnnc(N)c12	28476338	NANKPIVEHJZUNO-RPKMEZRRSA-N	324.301	-3.191	0	1	DAAF	
CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1	169317084	ZMJFWHSUKOCPGO-UWVGGRQHSA-N	312.370	-1.342	0	1	DAAF	
C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	13436478	LGZDMFLDPIGJEV-HPYJGQROSA-N	310.299	-3.342	0	1	DAAF	biogenic
CONC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13796790	FCAHXBLMILKKQK-QMWPFBOUSA-N	310.270	-2.295	0	1	DAAF	
C[C@]1(CO)O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	49016268	UPHUHHDBYMGTMA-FIDNZITISA-N	308.294	-1.625	0	1	DAAF	
N[C@@](CCCCC(=O)O)(N[C@@H](CC(=O)O)C(=O)O)C(=O)O	49066745	XALBHBRHKSYKPD-KGFZYKRKSA-N	306.271	-1.112	0	1	DAAF	
NC(=O)[C@H]1CN(C(=O)CS(=O)(=O)c2ccccc2)CCN1	2356832263	JUDGKXNHFUEYOO-LLVKDONJSA-N	311.363	-1.254	0	1	DAAF	
Nc1nc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c2n1	49016339	YMULIFJHUYEEHV-QQGNDTSESA-N	309.286	-2.565	0	1	DAAF	
O=c1nc(OC(F)F)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49785461	DBFGLJIXTFIGEZ-UAKXSSHOSA-N	312.200	-1.405	0	1	DAAF	
O=C(O)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	166533434	OPHLJAQTOYKXTB-BZNQNGANSA-N	316.262	-1.731	0	1	DAAF	
NCC=C1C=C[C@@H](O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356623566	XMLQEJGSKUOKGP-OSBMCDJTSA-N	317.338	-2.623	0	1	DAAF	
O=C(O)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356688888	PRBPGFIPERGSFI-PWBIQZBHSA-N	314.290	-1.371	0	1	DAAF	
OC[C@@H]1N[C@H](CO[C@]2(CO)N[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356744808	JXYNHHAAWABCEU-CHNSBXOTSA-N	324.330	-5.568	0	1	DAAF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C(N)=O)c2c(N)ncnc21	28397626	JWXUVPMFIQHRJE-CZTVAOSCSA-N	323.309	-1.886	0	1	DAAF	
Nc1nc2c(nc(NO)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	48998420	RSXBCNVKGMXLHG-UMMCILCDSA-N	314.258	-2.886	0	1	DAAF	
OCCCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356435690	LEUVSJRLKRPZQN-SEBNEYGDSA-N	314.334	-1.210	0	1	DAAF	
CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3C[C@H](N)CN23)CC1	2356860289	UDTBESDJDMKYRT-YNEHKIRRSA-N	309.414	-1.559	0	1	DAAF	
Cc1cn(CC(=O)NCCCN2CCCC2=O)c(=O)[nH]c1=O	61936456	OLPLDZXWACBVDH-UHFFFAOYSA-N	308.338	-1.026	0	3	DAAF	
CO[C@@H]1C[C@@H]2C(=O)N3CCN(S(C)(=O)=O)C[C@H]3C(=O)N2C1	2356759966	MYSJYRRPQILBHU-BBBLOLIVSA-N	317.367	-1.912	0	1	DAAF	
N=C(N)NCCOCCOCCn1cnc2c(N)ncnc21	28007535	NLLIMPPCKDDUQD-UHFFFAOYSA-N	308.346	-1.075	0	1	DAAF	
COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)C(C)(C)N)C(=O)O	29415998	PFDFISDQMCMTAD-SMMXGFFBSA-N	301.299	-1.862	0	1	DAAF	
CC(C)Nc1nc2c(N)ncnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49015475	UYOQKCQQFRJMSL-PPSWKLDYSA-N	324.341	-1.160	0	1	DAAF	
Nc1nc(=O)n([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	253632671	AEJHICRQLOZULZ-JBBNEOJLSA-N	320.143	-1.137	0	1	DAAF	
OC[C@@]1(O)[C@@H]2N=C(Nc3ccccc3)CO[C@]2(CO)[C@@H](O)[C@H]1O	261177025	VCQTVMUCIZQHEV-CAEXGNQWSA-N	324.333	-1.914	0	1	DAAF	
COc1cc2c3c(c1)O[C@@](CO)([C@@H](O)[C@@H](O)CO)[C@@H](C2)C3=O	587457161	ZVDJQSGRICUGTI-FCIDVOKBSA-N	310.302	-1.112	0	1	DAAF	
O=C(Cc1ccc2c(c1)OCO2)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772622191	OPMHSHQMZGDERE-RZCHIYRCSA-N	324.333	-1.872	0	1	DAAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C[N@]3C[C@@H]3C(N)=O)S[C@H]12	1857538465	BLKVJVCKZUYMDB-CAJMOEBGSA-N	313.335	-1.636	0	1	DAAF	
CC(C)[C@@]12CC[C@@](C)([C@@H]3[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O	26384327	FDYBFOOELQMIDR-QCBFMVHYSA-N	316.394	-1.146	0	1	DAAF	
Cc1cc(O)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238752055	CVVMLCYWLCXJCW-HMUNZLOLSA-N	302.279	-1.415	0	1	DAAF	
C[C@H]1O[C@@H](O)C[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257553837	UIPSXNOAHVTGSV-SZKHKRPFSA-N	310.299	-3.340	0	1	DAAF	
N=c1nc2c(ncn2CC[C@H](N)CP(=O)(O)O)c(N)[nH]1	1911578555	NNCZOMMAVVWYJR-YFKPBYRVSA-N	301.247	-1.284	0	1	DAAF	
N=C(N)N[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](N)[C@H]1O	2356654253	YFFQDNQRUIYSNO-HOZKJCLWSA-N	300.208	-4.260	0	1	DAAF	
COC(=O)CC[C@H](C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356669569	HEBUDIJNELBPBV-VNRLQFKDSA-N	308.327	-1.608	0	1	DAAF	
CC(C)CC[C@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356835542	KSQUXZFVIOCIHF-IIEFLBBWSA-N	308.371	-1.010	0	1	DAAF	
O=CNCC(=O)N[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	3869330	VDXLUNDMVKSKHO-VXUIKNBNSA-N	314.187	-3.595	0	1	DAAF	in-vitro,metabolite
O=P(O)(O)CN1CCNCCN(CP(=O)(O)O)CC1	19365654	IDAAYIXNILONEM-UHFFFAOYSA-N	317.219	-1.536	0	1	DAAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N	27417016	HZSUPBZMAVCLJF-AOTGGKNNSA-N	300.706	-1.360	0	1	DAAF	
N[C@H](C(=O)O)[C@H](O)CN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O	33981450	AEFGUQJJQWSYJR-MAUMQABQSA-N	319.314	-2.649	0	1	DAAF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49054065	ZSGAHCIPJXWFOB-MEUQOTJWSA-N	309.282	-2.125	0	1	DAAF	
OC[C@@H]1O[C@H](OCC[C@]2(O)CC[C@@H](O)CC2)[C@@H](O)[C@H](O)[C@H]1O	238734725	ZVHXRQYGDOHSKK-ASGLHANWSA-N	322.354	-2.141	0	1	DAAF	
O=S(=O)(O)C[C@H]1O[C@@H](OC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O	653858687	REPCGBVTZPGFKK-SYHAXYEDSA-N	318.300	-3.948	0	1	DAAF	
Cc1cn([C@H]2C[C@H](N)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	6069512	BQZMHQZNZNBJNF-XLPZGREQSA-N	321.226	-1.431	0	1	DAAF	in-vivo
CSc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	17122500	GSURKYBJSNQBMZ-ICKFSKTQSA-N	314.327	-1.863	0	1	DAAF	
O=C(N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCc1ccccc1	26831756	JFBIJRBPQWEESG-OBPIAQAESA-N	313.306	-1.287	0	1	DAAF	
COC(OC)[C@H]1O[C@@H](CO)[C@@H](n2ccc(N)nc2=O)[C@@H]1O	5923097	DBLIMSUPOMWVSQ-NORCUCSASA-N	301.299	-1.894	0	1	DAAF	
OC[C@H]1O[C@H](n2cc3c(O)nc(Cl)nc3n2)[C@H](O)[C@@H]1O	49792598	BAWLRKMFJDPRNB-JEMLMZEFSA-N	302.674	-1.203	0	1	DAAF	
NCC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	144566055	FJXPWVIFADLJQN-AJKRCSPLSA-N	324.286	-4.933	0	1	DAAF	
CC(C)NC(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCOCC1	2356314104	HAMVWCFNXJQRMP-RNJOBUHISA-N	317.386	-1.485	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356544858	GMIAWATVTRICKZ-NUNWBPCQSA-N	312.271	-4.758	0	1	DAAF	
N[C@H](C[C@H](NCCCN1CC[C@@H]1C(=O)O)C(=O)O)C(=O)O	2356553244	SHVGFPYBLKGSOO-HRDYMLBCSA-N	303.315	-1.620	0	1	DAAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@@H](O)[C@@H]1O	29409690	XGPNUJPPWHGSPB-DWURIKNASA-N	322.325	-1.377	0	1	DAAF	
Nc1nc(=O)n([C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	29464024	AEJHICRQLOZULZ-XVFCMESISA-N	320.143	-1.137	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	2356487998	VEXXNWQUANSCBT-KDCFESRWSA-N	312.271	-4.758	0	1	DAAF	
O=C(N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCc1ccccc1	26831748	JFBIJRBPQWEESG-FPYNETTCSA-N	313.306	-1.287	0	1	DAAF	
Cc1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)s1	28571660	QMPDMIIVVKNSCL-VOLLVAIWSA-N	303.336	-1.414	0	1	DAAF	
COC(=O)CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238742865	HEBUDIJNELBPBV-LOMNFRFRSA-N	308.327	-1.608	0	1	DAAF	
O=C1C[C@H]2C=C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]2O1	2356497726	XKKLQZHEFFXJAK-DBKLDTDOSA-N	316.306	-1.937	0	1	DAAF	
CC(=O)c1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356546295	GXBCTYRBTGLIQW-BJJPWKGXSA-N	314.290	-1.227	0	1	DAAF	
C1CNC(N2CCC(N3CCN(C4=NCCN4)CC3)CC2)=N1	26387700	NCDFOJQMLIPUSG-UHFFFAOYSA-N	305.430	-1.013	0	1	DAAF	
O=P(O)(O)C(O)(CC1=[n+]2ccccc2=NC1)P(=O)(O)O	49111073	NMFLYBLIUXCQDM-UHFFFAOYSA-O	323.158	-1.621	0	1	DAAF	
NCCCC[C@H](N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)O	257433631	HFIFPDNTHBGIPX-NSTDSTDXSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
O=C(C=Cc1ccc(O)cc1)OC[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O	2356572875	RDNRPPQDNQOCBZ-PYJNHQTQSA-N	324.285	-1.043	0	1	DAAF	
COCC(=O)NC[C@@H]1OC[C@@H](NC2CCN(C)CC2)[C@H]1O	2356583621	BAMIMZJJGNFRSB-MBNYWOFBSA-N	301.387	-1.439	0	1	DAAF	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OC[C@@H](N)C(=O)O	34019508	REDMNGDGDYFZRE-MPXQLOKASA-N	308.287	-3.641	0	1	DAAF	in-vivo
NC(=S)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49016322	DQUZJPOAKSPPHH-QIDLLAIKSA-N	311.323	-1.928	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C=CC4=C2[C@@H](N4)O3)[C@H](O)[C@@H](O)[C@@H]1O	238775092	SHXCRZBGPNESNC-OZNJGWAISA-N	313.306	-2.286	0	1	DAAF	
COC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COC(=O)c1ccccc1	2356543898	VNPBJQDTDJCFFC-ZDEQEGDKSA-N	300.307	-1.067	0	1	DAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CCS(C)(=O)=O)O2)c(=O)[nH]c1=O	95596001	FWRDYLCARCMUGG-IVZWLZJFSA-N	318.351	-1.072	0	1	DAAF	
C[C@H](O)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	98209350	IXJMOIFMGWFZBQ-UFHHHNHISA-N	303.204	-3.169	0	1	DAAF	in-vitro
CC(=O)OC[C@@H]1O[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O	257472117	LFSNZQYOCQSGEL-SVNGYHJRSA-N	306.267	-1.509	0	1	DAAF	endogenous,in-man
CN1C(=N)NC(=O)C1=C[C@@H]1Cn2cnc(=O)c3nc(O)n(c32)C1	2356486723	BNXDXEIAWGCYRM-ZCFIWIBFSA-N	315.293	-1.191	0	1	DAAF	
C[C@H](O)[C@]12N[C@H](N)N[C@H](O)[C@@H]1[C@H](O)[C@](O)(CO)[C@@H](O)[C@@H]2O	2356831319	JODZOHVUFBBGBW-YGYRGMQPSA-N	309.319	-5.705	0	1	DAAF	
Cn1nc(N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23	5121105	HOGVTUZUJGHKPL-DUWABBFASA-N	320.309	-1.488	0	1	DAAF	
O=P(O)(O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@H](O)C(O)[C@H]1O	27896881	SUOVZHSCVZEZAV-QRXFDPRISA-N	324.115	-2.571	0	1	DAAF	
CC(C)C[C@H](CN)CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	49115189	MVVYNMGIDZQSLB-FKWFHYQSSA-N	320.386	-2.086	0	1	DAAF	
CCCCn1cc(COC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nn1	1857541971	NWSWMQLPJFYGBN-LOWDOPEQSA-N	319.358	-1.969	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)CC1(O2)C(=O)[C@@H](O)C(=O)[C@H](O)C1=O	587404108	NCVOGYGGSPALOE-QWRGUYRKSA-N	319.269	-1.276	0	1	DAAF	
Cc1cn([C@@H]2C[C@H](N)[C@H](C(=O)NCC(=O)O)O2)c(=O)[nH]c1=O	5855829	LYQGRZZILQKUDK-ACLDMZEESA-N	312.282	-2.339	0	1	DAAF	
COC(=O)c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12341953	ONKIQNFPVXNOBV-SSKLVLDBSA-N	314.290	-1.348	0	1	DAAF	endogenous,in-man
NC[C@H]1O[C@H](O[C@@H]2C[C@H](CO)NCC[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	27850822	YMCJMMJMVULZTO-NFLYPBGESA-N	320.390	-3.824	0	1	DAAF	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@@H]3CO	2356793178	KGZUAWGZGFJXGH-GKBAEXNQSA-N	303.271	-4.425	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)N(O)[C@](O)([C@H](O)[C@@H](O)CO)[C@H](O)N2O	4096660	XWORXFNMQCQKKK-HQZQEZHOSA-N	321.246	-4.522	0	1	DAAF	in-man
CSc1nc(N)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5889969	DYJHKYXQMNRKKJ-HFXAWCPLSA-N	304.328	-2.075	0	1	DAAF	
CC(=O)N[C@H](C(=O)N1CC[C@H]1C(N)=O)[C@@H](C)OP(=O)(O)O	28461731	KXQKZWLGASMJIM-DTLFHODZSA-N	323.242	-1.925	0	1	DAAF	
Cc1c(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C)c1O	2356442052	NIPGLKKTAQBXAY-NGBXAZJTSA-N	316.306	-1.107	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356566040	UMXWTYBXHADELM-ACYFGXGASA-N	324.330	-5.048	0	1	DAAF	
COC(=O)[C@H](CCCNC(C)=O)NC(=O)[C@@H](N)CC(=O)O	27998204	YHLLPKQETZPFRT-IUCAKERBSA-N	303.315	-1.638	0	1	DAAF	
COC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nnnc(N)c12	28520337	GKRCARCIEKOGIY-JTFADIMSSA-N	324.297	-2.008	0	1	DAAF	
Cn1c(=O)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(C)c1=O	49020673	QVJYWLRRZPETNA-FCKMSMMTSA-N	312.282	-2.955	0	1	DAAF	
Nc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	200848218	QRDWANCOZXNBEU-CDHFTJPESA-N	313.262	-1.682	0	1	DAAF	
CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	205497470	WVZOCYGRXONJLX-RQJHMYQMSA-N	322.299	-1.843	0	1	DAAF	
COC(=O)c1cn([C@@H]2[C@H](O)[C@H](CO)O[C@@H](SC)[C@@H]2O)nn1	261082481	BXGNCMNGDGUSTO-FNBUAPEOSA-N	319.339	-1.592	0	1	DAAF	
CC(C)[C@@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@H](NC(=N)N)[C@H]2CN12	22863064	DGIHWRUPUISVIZ-KLQCVYGYSA-N	312.374	-2.153	0	1	DAAF	in-vitro
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O	39796166	ZRLUISBDKUWAIZ-CIUDSAMLSA-N	317.342	-1.091	0	1	DAAF	in-vitro
O=C(Cc1ccc(F)cc1)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	1772655668	MUVHDDNFJQTHHG-DKTYCGPESA-N	315.297	-1.716	0	1	DAAF	
O=C(N[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)c1cccs1	26972557	NUQNLONPCIGJKB-BFYXEUSTSA-N	303.292	-1.630	0	1	DAAF	
Cc1cn2c(O)c3ncn([C@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3nc2n1	49032523	YYRYAERLJJQKDV-PPSWKLDYSA-N	321.293	-1.295	0	1	DAAF	
COC(=N)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	49050910	OPRYQXPPNHIJMC-BFAGERDPSA-N	324.297	-2.008	0	1	DAAF	
N=C(N)N[C@@H]1[C@H](C(=O)O)CN[C@H](NC(=O)C(F)(F)F)[C@@H]1O	58608621	SEOQAJURKAAXPW-TXICZTDVSA-N	313.236	-2.492	0	1	DAAF	
O=C(O)[C@]1(O)C=C(c2cn(-c3cccnc3)nn2)[C@@H](O)[C@H](O)C1	169329867	KHTMEUNZXUIIKO-BZPMIXESSA-N	318.289	-1.013	0	1	DAAF	
C[C@@H](N)C(=O)NC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O	263620356	DKBBANYKDGGYBY-LODYRLCVSA-N	314.298	-2.969	0	1	DAAF	in-vitro
CC(=O)Oc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356442788	PYJJZTWPOICPPH-BJJPWKGXSA-N	314.290	-1.209	0	1	DAAF	
N[C@H]1C[C@H](N)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356566042	UMXWTYBXHADELM-PBZLHDRMSA-N	324.330	-5.048	0	1	DAAF	
O=C(O)[C@@H](O)CCN[C@H](CCN[C@H](CCO)C(=O)O)C(=O)O	13374810	QUKMQOBHQMWLLR-HLTSFMKQSA-N	322.314	-2.320	0	1	DAAF	in-man
N=c1nc2c(ncn2CC[C@@H](O)CP(=O)(O)O)c(N)[nH]1	1911578523	JJDRVLIKUMIJFA-RXMQYKEDSA-N	302.231	-1.250	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356644344	BUEBVQCTEJTADB-YEAWJBGXSA-N	312.271	-4.758	0	1	DAAF	
N[C@H](CCC(=O)N[C@H](Cn1ccc(=O)o1)C(=O)O)C(=O)O	13356177	XXZPYJHULCBZPT-RNFRBKRXSA-N	301.255	-1.797	0	1	DAAF	endogenous,in-man
OC[C@H]1N[C@@](CO)(OC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	238745496	JXYNHHAAWABCEU-VIJNJTOUSA-N	324.330	-5.568	0	1	DAAF	
CSC(SC)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](N)[C@@H](C)O	2356528302	STJRFBDTLDXYGY-OJEIPOMOSA-N	301.430	-1.810	0	1	DAAF	
COC(=O)CCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38265790	KREJVFLGESYPGC-UJDFUTJXSA-N	307.299	-2.754	0	1	DAAF	
C[C@]1(O)[C@@H](n2ccc(=O)c3c(N)ncnc32)O[C@H](CO)[C@H]1O	49015002	RMZSYMXAGASGPU-HRHBAESBSA-N	308.294	-1.625	0	1	DAAF	
COCC(=O)NC[C@@H]1O[C@H](CC(=O)NC2CC2)[C@@H](O)[C@@H]1O	2356490529	MDDCYHJOZAGZRO-OTMMVIPVSA-N	302.327	-2.093	0	1	DAAF	
CC(C)C[C@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356734403	MJPKMDAPFRGJGV-BDAKNGLRSA-N	314.342	-1.913	0	1	DAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)O)O2)c(=O)[nH]c1=O	61947657	RCJUEGCCNRGRSZ-XLPZGREQSA-N	322.295	-1.687	0	3	DAAF	
C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O	96095015	CZPAHAKGPDUIPJ-CIUDSAMLSA-N	314.342	-1.841	0	1	DAAF	in-vitro
OC[C@H]1O[C@@H](n2nnc(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O	1911578463	DNXJDWRGEZLNKO-BZNQNGANSA-N	308.294	-1.688	0	1	DAAF	
O=C(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C1C=CCC1	2356512142	NTGRMYTXYZZTFO-DUYQIWHPSA-N	302.279	-1.508	0	1	DAAF	
O=C(Cc1ccc(O)cc1)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O	2356582308	DYXTYVPJBXFSMA-BWKUPRTRSA-N	314.290	-2.335	0	1	DAAF	
O=C(O)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356653890	KVRUHZSAKSIVTD-NTZKMGDGSA-N	316.262	-1.731	0	1	DAAF	
O=C(O)Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356684790	YHJWCNZGHBFVTB-NGBXAZJTSA-N	314.290	-1.508	0	1	DAAF	
O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356865382	WKLTZESWXSHMHG-ZXUATJPGSA-N	302.235	-1.631	0	1	DAAF	
CNCc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(S)nc1=O	3869317	HXVKEKIORVUWDR-ODHVRURNSA-N	303.340	-2.137	0	1	DAAF	in-vitro
O=C1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O	2356494198	VMBZDIQDNQIPAL-UAOLCLHHSA-N	308.239	-2.944	0	1	DAAF	
COCC(=O)NC[C@@H]1OC[C@H](NC2CCN(C)CC2)[C@H]1O	2356583623	BAMIMZJJGNFRSB-SGMGOOAPSA-N	301.387	-1.439	0	1	DAAF	
CC(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](O)CC[C@](O)(CO)[C@@]2(O)[C@H]1O	2356617983	ZBOLCRBSSZCOAU-NIWXFNQGSA-N	304.383	-1.000	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@H](O)[C@@H]2O)cc1Br	40786410	XASGHKUSSKNFGM-CCXZUQQUSA-N	321.127	-1.426	0	1	DAAF	
O=C(CCCCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253684902	HBCYWVNLHCSNOL-TUBUOCAGSA-N	307.343	-2.502	0	1	DAAF	
OCC1=C[C@@H](N[C@@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	14689486	OCTNNXHKAOLDJL-BQDHBJIRSA-N	321.326	-4.559	0	1	DAAF	
O=c1ncccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	16052085	LBWXMAFPEFFHIJ-WCTZXXKLSA-N	308.183	-2.028	0	1	DAAF	in-vitro
N[C@@H](CN[C@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	22923905	XFTWUNOVBCHBJR-HCWXCVPCSA-N	307.259	-3.041	0	1	DAAF	endogenous,in-man
Cc1cn(Cc2cn(CP(=O)(O)O)nn2)c(=O)[nH]c1=O	64539463	WKAWQDMTZJWWSM-UHFFFAOYSA-N	301.199	-1.380	0	1	DAAF	
N=C(CCc1cnc[nH]1)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356829156	IVLWPPRPYFRCJU-BGOACCFOSA-N	301.299	-1.864	0	1	DAAF	
NC[C@H]1O[C@H](OC2[C@@H](O)[C@@H](N)C[C@@H](N)[C@@H]2O)[C@@H](N)[C@@H](O)[C@@H]1O	28010005	ZYIPIEMXJZJLOV-YLBFBJDXSA-N	322.362	-5.116	0	1	DAAF	
O=c1c(Br)c(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34363688	DHCIUZREHMMXFW-VPCXQMTMSA-N	322.111	-1.072	0	1	DAAF	
O=C(O)[C@H](Cc1c[nH]cn1)NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	95619741	UCRYORFHYVRBIO-PPRSSJNSSA-N	317.298	-3.204	0	1	DAAF	endogenous,in-man
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](P(=O)(O)O)[C@@H]2O)c(=O)[nH]1	31870606	GLFLOZNLDYSPKW-JPCMASIJSA-N	308.183	-2.667	0	1	DAAF	
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@@]2(C)COC(=O)[C@@H]3O	38329592	ZEUNGNSKSPFREL-JXQSBBJSSA-N	314.334	-1.248	0	1	DAAF	biogenic,in-vitro
Nc1nc(Cl)nc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12	59025920	BNEHEACQOZFLPX-UOQNBVRUSA-N	301.690	-1.258	0	1	DAAF	in-vitro
O=c1ccn([C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	61947655	OURDJCBWCJFNTQ-XVFCMESISA-N	324.267	-3.025	0	3	DAAF	
OC[C@@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	25992985	IXFTUTFRGNVOPW-RHTUOURWSA-N	313.350	-2.112	0	1	DAAF	
CCOC(=O)CNc1nnnn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	16957935	VJYDCIQASGUGEE-ZLNHGNLKSA-N	303.275	-2.740	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@H](n2ccc(N)nc2=O)[C@H]1O	299814318	DBLIMSUPOMWVSQ-XCWAXFADSA-N	301.299	-1.894	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)nc1CC(F)(F)F	40520084	ZELMDIQXLJNQQP-FSDSQADBSA-N	311.216	-1.323	0	1	DAAF	
NC[C@@H]1O[C@H](OC2[C@@H](O)[C@H](N)C[C@@H](N)[C@H]2O)[C@H](N)[C@H](O)[C@@H]1O	40747209	ZYIPIEMXJZJLOV-QNPSCPDUSA-N	322.362	-5.116	0	1	DAAF	
C[C@@H]1O[C@@H]2O[C@H]3[C@H](O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@@H]2[C@H](O)[C@H]1O	238768557	GPNBVTXKEGZPLX-NFBQDZRMSA-N	322.266	-3.232	0	1	DAAF	
O=C(O)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356443534	OPHLJAQTOYKXTB-OOTJXSFTSA-N	316.262	-1.731	0	1	DAAF	
CCCCOC(=O)C[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356779908	YUPCLHHTUNDMAN-KSFHKIBNSA-N	322.354	-1.075	0	1	DAAF	
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc(=O)nc(O)c1-2	1857598114	DXCHBDNCTNTTGX-ZDXXOVOKSA-N	311.254	-2.963	0	1	DAAF	
C[C@]1(O)[C@H](c2cnc3c(N)nc(Cl)nn23)O[C@H](CO)[C@H]1O	299820675	DHEALCGIQCNHKD-FHZUQPTBSA-N	315.717	-1.096	0	1	DAAF	
OC[C@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O	73170132	BMWACJTUWHVHNW-KJWHEZOQSA-N	321.333	-1.213	0	1	DAAF	
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@@H]1C[C@@H](O)[C@H](O)[C@H]1CO	238734484	XVVMNMQZGKGINU-CTPKJSQQSA-N	316.372	-4.480	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C=C[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	238760233	ILKCZSIFTWFKAX-DRPJEBTHSA-N	308.283	-4.176	0	1	DAAF	
COC(=O)c1cn([C@@H]2[C@H](O)[C@H](CO)O[C@@H](SC)[C@H]2O)nn1	261082484	BXGNCMNGDGUSTO-VPWVSVFPSA-N	319.339	-1.592	0	1	DAAF	
NC[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356522804	UNGXBWFICNLIRX-BZEYXOHSSA-N	313.306	-1.405	0	1	DAAF	
Cc1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	140927346	AXTQBXDFUAAFPD-UJPOAAIJSA-N	302.279	-1.415	0	1	DAAF	
CS/C=C\C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	198466505	FISKBHZVUFLWDZ-FWMXLVEDSA-N	323.367	-2.204	0	1	DAAF	
COCc1cn(C[C@@H]2C[C@H](NS(C)(=O)=O)[C@H](O)[C@@H]2O)nn1	2356290564	WPAYHOIPAJDWSU-BBHBSTQDSA-N	320.371	-1.916	0	1	DAAF	
O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)(O)O)O1	33820093	IZZNRKJLBIYBJN-FBXMPTEYSA-N	318.171	-3.260	0	1	DAAF	in-vitro,metabolite
Nc1ncnc2c1ncn2[C@H]1O[C@H](CCC(=O)O)[C@@H](O)[C@@H]1O	48999098	MCCVCSQDEMZLCN-ZGSSIYKOSA-N	309.282	-1.108	0	1	DAAF	
OCC1=C[C@@H](N[C@@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	169327171	OCTNNXHKAOLDJL-LNWLYZFLSA-N	321.326	-4.559	0	1	DAAF	
O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COS(=O)(=O)O)O1	584905550	NVGOTALEIZLWEI-SHYZEUOFSA-N	308.268	-1.583	0	1	DAAF	in-vitro
NCCc1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356305120	AQKVISOBVPVACA-JLDUMIBSSA-N	313.306	-1.541	0	1	DAAF	
Nc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356516960	QRDWANCOZXNBEU-JJKYCLHCSA-N	313.262	-1.682	0	1	DAAF	
C=C(O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	2356781938	JVXDUMVCBMSFKZ-OZRXBMAMSA-N	301.188	-2.478	0	1	DAAF	
O=c1[nH][nH]c(=O)n1Cc1ccccc1Cn1c(=O)[nH][nH]c1=O	1858629	OQVOJVIERNSDOJ-UHFFFAOYSA-N	304.266	-1.861	0	1	DAAF	
NN[C@H](CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O	28087530	KUSQOAPTZWBAQM-NKWVEPMBSA-N	305.287	-1.493	0	1	DAAF	
OC[C@@H]1O[C@](O)(O[C@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	2356331050	XHEUIFGYKWNZGE-PQWUQFFPSA-N	302.279	-2.186	0	1	DAAF	
Cc1cc(O)cc(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356746553	CVVMLCYWLCXJCW-OQEOFVATSA-N	302.279	-1.415	0	1	DAAF	
O=C(Oc1c[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O	2356469986	KGXOHVOUKNLUNP-FMCLSXCISA-N	309.274	-1.125	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O	2356477160	XRFDFDQNRIGZOW-LQCAPFFWSA-N	300.227	-2.445	0	1	DAAF	
C[C@@H]1C(=O)[C@@]2(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@@H]1C2	14493341	PDFITCQLYDDVKZ-PTDLDXHFSA-N	316.350	-1.192	0	1	DAAF	endogenous,in-man
NC(=O)c1ncn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n1	48999231	SDWIOXKHTFOULX-DJSMDIAISA-N	324.186	-2.895	0	1	DAAF	
O=C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356628168	ITSGGSZQQLOKQY-XHJNMGKDSA-N	314.290	-1.609	0	1	DAAF	
N=C(N)c1nn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc[nH]c(=O)c12	1586278	BRIJTDVVPHUDNA-ODRSRASTSA-N	310.270	-2.985	0	1	DAAF	
C[C@@H](O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356765038	JUGNSCDMIZVJCB-UWJCCCKXSA-N	300.307	-1.081	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@H](C[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356809880	ATXMVBBNEURWKF-ZDAHDEGSSA-N	320.294	-2.459	0	1	DAAF	
NC1=NC(=O)[C@H]2[C@H](N=CN2CCOCP(=O)(O)O)C(O)=N1	27418949	GBCLSYVVOSOAKX-NTSWFWBYSA-N	319.214	-1.969	0	1	DAAF	
COC(=O)CCC(=O)CNC(=O)[C@H](CCC(=O)O)NC(C)=O	40412569	NYADFSFQVHCIHJ-JTQLQIEISA-N	316.310	-1.006	0	1	DAAF	
N=C1N=C(N)N=C(N)[C@@H]2N=CN([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@@H]12	49775002	IBEAYMSZGGCQOU-GCOUYIDVSA-N	311.302	-3.831	0	1	DAAF	
CCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	167123650	FSQCFXOHKHVTPV-HKUMRIAESA-N	324.333	-1.310	0	1	DAAF	
CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=N)N	13800565	WOHXSMOFPCIDHY-UHFFFAOYSA-N	313.383	-1.182	0	1	DAAF	
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	58638973	RBZIIHWPZWOIDU-ZCGMLSCUSA-N	321.326	-4.213	0	1	DAAF	in-vivo
C/C=C\[C@H](O)[C@H](O)/C=C\C(=O)OC[C@@H](CO)[C@H](O)C(=O)OC	83923786	OOPWNLISSIKRHD-DFTHLWOHSA-N	318.322	-1.474	0	1	DAAF	in-vitro
NCCCC[C@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)CN)C(=O)O	299860709	JQKPVWNEQOGJQT-GUBZILKMSA-N	316.358	-2.395	0	1	DAAF	
C[S@](=N)(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2356590436	NPPALQSPDYMHBI-QZDOCOPUSA-N	309.344	-1.185	0	1	DAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O	1319804	MYNRELUCFAQMFC-XHGVETGHSA-N	320.309	-1.694	0	1	DAAF	
O=c1[nH]cc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1	13552201	QJNQHNJPOXCQQR-RRKCRQDMSA-N	308.183	-1.637	0	1	DAAF	in-vitro
CS/C=C/c1nn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27889206	GKWYTVIDPKKMDO-LDGXEWFHSA-N	301.324	-1.094	0	1	DAAF	
C[S@](=O)Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	34809490	WOPHJULDZQYCRH-XUYFHTGBSA-N	304.324	-1.944	0	1	DAAF	
N=C1N[C@@H]2[C@@H](COC(=O)NO)NC(=N)N3CCC(O)(O)[C@]23N1	257375891	AGUPJSLCNZPQMF-INWPNSDISA-N	315.290	-3.413	0	1	DAAF	endogenous,in-man
Cc1nn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O	2356343140	JIPUKSRBXPZDPW-QYNIQEEDSA-N	323.198	-1.590	0	1	DAAF	
O=c1nc(O)ccn1[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O	2356369891	UNCDCHFDSMPFJG-VWDOSNQTSA-N	310.155	-2.365	0	1	DAAF	
COC1=C(NCCO)C[C@@](O)(CO)C[C@@H]1N(C)CC(=O)O	2356831240	JNIOOCVVWFSPKT-GWCFXTLKSA-N	304.343	-1.672	0	1	DAAF	
NC(=O)CC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	17021485	SZFQYQMJPSTSHP-ZGSSIYKOSA-N	308.298	-1.707	0	1	DAAF	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Br	49017946	PUCNHFYKHYPSKY-VPCXQMTMSA-N	321.127	-1.196	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)NCN2C[C@@H](CO)OCP(=O)(O)O	42921631	SPLAHEWQICOEBR-YFKPBYRVSA-N	321.230	-1.946	0	1	DAAF	
CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49014538	ASFQZUKBYFITHP-FCKMSMMTSA-N	310.314	-1.914	0	1	DAAF	
O=c1[nH]cnc2c1ncn2C[C@H](O)COCP(=O)(O)O	73219943	NUPKGLREIXDUDS-LURJTMIESA-N	304.199	-1.368	0	1	DAAF	
OCC1=C[C@H](N[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238759317	OCTNNXHKAOLDJL-WGDXFBAUSA-N	321.326	-4.559	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](n2ncc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O	31871214	CDXWGODPHKIAQE-INDGLOLGSA-N	316.270	-3.952	0	1	DAAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)O	33977437	OPINTGHFESTVAX-RQJHMYQMSA-N	302.335	-2.588	0	1	DAAF	endogenous,in-man
O=c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]ccn12	100569777	LSQRBEJWSSPJFF-IOSLPCCCSA-N	307.266	-2.016	0	1	DAAF	
OC[C@@H](OS(O)(O)O)[C@H](O)CN1C[C@H](O)[C@H](O)[C@H]1CO	103543031	YWOSRVQDYDWMAB-SYHAXYEDSA-N	319.332	-2.738	0	1	DAAF	in-vitro
O=C1NNC(=O)[C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	169323816	MEKVVFMFHIEVED-YPOPKZJDSA-N	301.259	-4.192	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)O[C@H]([C@H](O)CO)[C@@H]1O	587406908	FMPVPFWGKPNTER-PBOSXPJTSA-N	323.301	-1.079	0	1	DAAF	
O=c1cnc2c(O)nc(O)nc2n1C[C@H](O)[C@@H](O)[C@H](O)CO	2356673461	IZHUKSHKRISQGL-CPDSJTNBSA-N	314.254	-3.327	0	1	DAAF	
CN[C@@H]1[C@H](O)C[C@H](N)[C@@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@H]2N)[C@@H]1O	238748229	HFHJESQWKHOOOE-TUKSKHNWSA-N	318.418	-2.408	0	1	DAAF	
O=C(O)C1=C[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1	238774590	BAXKWEHXZWXSOG-CRFMFMKESA-N	306.267	-3.053	0	1	DAAF	
COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356467198	GVUJMEFPDAUWMK-XHJNMGKDSA-N	316.306	-1.118	0	1	DAAF	
C[C@@H]1C[C@H](O)[C@]2(O)[C@]3(C)COC(=O)[C@H]3[C@H]3C[C@@]12[C@H](O)C(=O)O3	2356688344	WJDZTXWWVYSJRB-RTZRCLAGSA-N	312.318	-1.026	0	1	DAAF	
Cc1cn([C@H]2C[C@@H](N)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	6234665	BQZMHQZNZNBJNF-GJMOJQLCSA-N	321.226	-1.431	0	1	DAAF	in-vivo
COC(=O)[C@@H](N)CCSCC(=O)NCP(=O)(O)O	38277533	ITZVFAMDXALONR-LURJTMIESA-N	300.273	-1.139	0	1	DAAF	
Nc1nc([S@@](N)=O)c2ccn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	40639710	FXTHHMXZHMXUCV-XFLGUEMDSA-N	313.339	-1.365	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O	2356287138	CSFOGLYALYASDT-WOPDTQHZSA-N	301.368	-1.151	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3nnnc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O	2356325384	ONAOTWYINPONOS-IRVBORDESA-N	315.242	-3.395	0	1	DAAF	
O=c1nc(OC(F)F)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	27311252	DBFGLJIXTFIGEZ-MNCSTQPFSA-N	312.200	-1.405	0	1	DAAF	
CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(C)=O	1911574956	PVTLAEXNHDUVQG-JTQLQIEISA-N	315.374	-2.402	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@H]1O	2356488779	ZVUOWXAUNRUWMN-DJCYCRPJSA-N	312.271	-4.757	0	1	DAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NC2CC2)[C@@H](O)[C@@H]1O	3871042	MYNRELUCFAQMFC-NMSKTSORSA-N	320.309	-1.694	0	1	DAAF	
O=C1N[C@@H]2[C@H](C[C@@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	14612423	SBTGHBALOCEVOR-PIYLBMERSA-N	309.274	-1.197	0	1	DAAF	
COC(OC)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	35899266	UJZCIEXCPDHWGJ-DJLDLDEBSA-N	302.283	-1.531	0	1	DAAF	
CNCCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40406111	GQPCRBAVQDQAJU-QYVSTXNMSA-N	323.357	-2.163	0	1	DAAF	
OC[C@H]1O[C@](O)(CO)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	40584221	YRTOSEDDAJUTKZ-PZDGUICCSA-N	312.271	-4.757	0	1	DAAF	
CNc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(CO)[C@H]1O	96887220	LAOAFRLQSHVGJI-MWKLQFHZSA-N	310.310	-1.553	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)O[C@H]([C@@H](O)CO)[C@@H]1O	587406909	FMPVPFWGKPNTER-QJZXMWHDSA-N	323.301	-1.079	0	1	DAAF	
N[C@H](C(=O)O)[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@@H](O)[C@@H]1O	2356716745	WVYFLDVKPMJGQZ-PEOQWYCYSA-N	305.218	-2.881	0	1	DAAF	
O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	96282393	FIXFCKJWLWRELP-OBPIAQAESA-N	313.306	-2.036	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@H](C[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	238759433	ATXMVBBNEURWKF-ZVEUFSHBSA-N	320.294	-2.459	0	1	DAAF	
O=c1ccc2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc2o1	257555566	UMXDJWMIEHQSHF-XKNKYKOPSA-N	324.285	-1.028	0	1	DAAF	endogenous,in-man
O=c1cc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)occ1O	2356307503	ZBXNDOIHEAKRRL-CSYMLDBXSA-N	304.251	-2.338	0	1	DAAF	
O=C1C=C2C=C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]2O1	2356383466	NTDAFPROCLCPBL-LWBXTXGISA-N	314.290	-2.017	0	1	DAAF	
N[C@@H]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N	2356843534	NMTZMCPTENZRBY-OEZFWRTJSA-N	324.330	-5.048	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@H](NC=O)[C@H](C)O	13439464	VJAUAEAYOSVQCI-MTOZXFLUSA-N	320.298	-3.091	0	1	DAAF	biogenic
O=C1NNC(=O)[C@H]2[C@@H](N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	49021377	MEKVVFMFHIEVED-HFIPJBPGSA-N	301.259	-4.192	0	1	DAAF	
O=C(O)[C@@H](O)CCN[C@@H](C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O	71758307	GJRGEVKCJPPZIT-XSPKLOCKSA-N	320.298	-2.615	0	1	DAAF	
C[C@@H](O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	32138287	JYIAJJSNXKIKNO-XKZRVVSTSA-N	310.310	-1.322	0	1	DAAF	
NC[C@H]1C[C@@H](O)[C@@H](N)[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)O1	33823841	NOBINJIDZDKGAE-BRVRUOOLSA-N	306.363	-4.086	0	1	DAAF	in-vitro
C[C@]1(O)C[C@H](O)[C@@]2(O)[C@@]13CC(=O)OC[C@@]2(C)[C@@](C)(O)C(=O)C3	2356554719	WBOZJIDVGOGODB-WAMUIGSASA-N	314.334	-1.104	0	1	DAAF	
CO[C@@H]1C[C@@H]2C(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)N2C1	2356759968	MYSJYRRPQILBHU-OPRDCNLKSA-N	317.367	-1.912	0	1	DAAF	
CCCCOC(=O)C[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14444630	YUPCLHHTUNDMAN-DHTWFYRLSA-N	322.354	-1.075	0	1	DAAF	endogenous,in-man
CNC(=O)c1cn([C@@H]2[C@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1	40527389	PIWQODSKVOVSJH-UFFKNHFXSA-N	318.355	-2.019	0	1	DAAF	
O=C(Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	238772466	DYXTYVPJBXFSMA-KJKVDNPUSA-N	314.290	-2.335	0	1	DAAF	
O=C1N[C@H]2C(=C[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	14612412	LZAZURSABQIKGB-IGYIBNOWSA-N	307.258	-1.287	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	28825580	NTQWZXRSBBGWFC-YOUNRWHRSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
COC(OC)[C@H]1O[C@@H](CO)[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	31897612	LQORNWXDTZHUCA-JXUBOQSCSA-N	316.310	-1.874	0	1	DAAF	
NC[C@@H]1O[C@H](OC2[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]2O)[C@H](N)[C@H](O)[C@@H]1O	40747208	ZYIPIEMXJZJLOV-PHRHXUJNSA-N	322.362	-5.116	0	1	DAAF	
N[C@H](CCCCNC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	261499749	ZAWLGBRDVQURAK-OMHSBUABSA-N	308.331	-3.040	0	1	DAAF	endogenous,in-man
COc1ncnc2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ncnc12	1616213	GJKFEQPZRZBOJH-RULCWPDDSA-N	309.282	-1.721	0	1	DAAF	
CC[C@]1(CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	39027289	VMTDADBHZQTNNM-RDBQEKCUSA-N	322.321	-1.235	0	1	DAAF	
Nc1n[nH]c(=O)c2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5973816	SJIYHGBQUCNHKW-TZQXKBMNSA-N	316.701	-1.428	0	1	DAAF	
COc1cc(CO)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15047811	SIMPNXWTAVEOTO-POQQGIQPSA-N	316.306	-1.634	0	1	DAAF	endogenous,in-man
OC[C@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O	45368163	SLCZDPXCZLKLKY-RGDJUOJXSA-N	307.306	-1.083	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C(F)(F)F	49016031	UEJHQHNFRZXWRD-NRFSWKIWSA-N	312.200	-1.833	0	1	DAAF	
COC(=O)[C@@H](CCCCNC(C)=O)NC(=O)[C@H](N)CC(=O)O	27647105	CRGHGVHNJHXXFZ-NXEZZACHSA-N	317.342	-1.247	0	1	DAAF	
CCCCCCNS(=O)(=O)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	473089747	TVDMFLMVSZNGQT-ZNSHCXBVSA-N	312.388	-1.570	0	1	DAAF	
CCNC[C@H](O)CNCCCNC[C@@H](O)CNCC1CC1	13558500	MSUHRUKJQOUHEH-LSDHHAIUSA-N	302.463	-1.113	0	1	DAAF	
CC(C)[C@@]12CC[C@@](C)([C@H]3[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]31)[C@@H](O)[C@H]2O	26384334	FDYBFOOELQMIDR-NDFYJPGMSA-N	316.394	-1.146	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1Br	27757461	SQIFTTCATAHMLW-CVTKMRTPSA-N	307.100	-1.060	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)N[C@@H](O)N2CCOCP(=O)(O)O	43066905	MOLZRVKUJFFFAQ-MRVPVSSYSA-N	307.203	-1.988	0	1	DAAF	
CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O	238740624	ZHMJCBWTPCDXFY-OVRIORPSSA-N	324.326	-2.688	0	1	DAAF	
COc1ccc(CNC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	96282373	ZASWRWYEKBKEGN-XPABHHOTSA-N	313.350	-1.373	0	1	DAAF	
Cc1cc(CCO)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	238788558	MMGAVCFAFFQDCQ-UXXRCYHCSA-N	314.334	-1.291	0	1	DAAF	
O=C(O)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncnc(O)c12	2356378490	LQXDVFNMJJJMGK-LEIICMHDSA-N	311.250	-1.553	0	1	DAAF	
CN1N=C2N(C)C(=O)N(C)C(=O)[C@@]2([C@@H]2NC(N)=NC2=O)NC1=O	13366735	PZTLBIWVZALOAC-IBDLBZOISA-N	322.285	-2.969	0	1	DAAF	biogenic
CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O	13512514	FZLJPEPAYPUMMR-DWOUCZDBSA-N	301.188	-2.961	0	1	DAAF	in-vitro
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O	13610762	FAGCJFVAXVJDMA-XDPNNTCOSA-N	322.325	-1.446	0	1	DAAF	
CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O	13802893	CHIXWEQVFWGQTK-JMJZKYOTSA-N	301.343	-1.720	0	1	DAAF	
OC[C@]1(O)C[C@H](NC[C@@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	25994096	JXMMSBGBIKHJSP-JLZCTACVSA-N	313.350	-2.112	0	1	DAAF	
N[C@@H](C[C@H](NCCCN1CC[C@@H]1C(=O)O)C(=O)O)C(=O)O	238741093	SHVGFPYBLKGSOO-XHNCKOQMSA-N	303.315	-1.620	0	1	DAAF	
NC(=O)[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1	2356631474	DLTOXAHPWHUWNI-FTUWWDOSSA-N	305.283	-3.652	0	1	DAAF	
O=c1ccc2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2o1	2356737321	JWGBKORYSKOFCR-HJPYRHJCSA-N	324.285	-1.028	0	1	DAAF	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1n1ncc(=O)[nH]c1=O	31871217	CDXWGODPHKIAQE-IOSJIYNYSA-N	316.270	-3.952	0	1	DAAF	
C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC[P@](C)(=O)O)C(=O)O	6032491	GINJFDRNADDBIN-CSMHCCOUSA-N	323.286	-1.302	0	1	DAAF	in-vitro
Cn1c(=O)n(C)c(=O)n(CCCS(=O)(=O)CC(N)=O)c1=O	84710333	RMUMDNYCIUOIDN-UHFFFAOYSA-N	320.327	-3.464	0	1	DAAF	
O[C@H]1O[C@H](Cn2nncc2[C@H]2O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	1857759075	TVOYIVNZABSIHI-AONSZFPRSA-N	319.270	-4.171	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3nnnc(O)c32)[C@H](O)[C@@H](O)[C@H]1O	2356325381	ONAOTWYINPONOS-GTENKPISSA-N	315.242	-3.395	0	1	DAAF	
CC(=CCC[C@H](C)O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356554232	RYOZPJPMEMWLIF-IIEFLBBWSA-N	306.355	-1.090	0	1	DAAF	
C[C@H](O)C(=O)OC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@H]1O	2356720331	XINFXXOENODCPF-NZZFYBJCSA-N	316.266	-2.508	0	1	DAAF	
O=COCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	3778859	JZTZVTCZKZHFNF-FDDDBJFASA-N	302.239	-3.179	0	1	DAAF	biogenic
NSc1nc(N)cc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49048061	SDAANJGOZDCUKS-MGUDNFKCSA-N	313.339	-1.409	0	1	DAAF	
Nc1nc2c(ncn2CCNCCP(=O)(O)O)c(=O)[nH]1	95580468	ZTILQVANOINXDE-UHFFFAOYSA-N	302.231	-1.531	0	1	DAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN(C)C)[C@@H](O)[C@H]2O1	2356395035	KXBDRCQNRNSOKH-BJUWDHJGSA-N	302.371	-1.014	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@H](C[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	2356809879	ATXMVBBNEURWKF-UGSMZACISA-N	320.294	-2.459	0	1	DAAF	
CN1N=C2N(C)C(=O)N(C)C(=O)[C@@]2([C@H]2NC(N)=NC2=O)NC1=O	13366729	PZTLBIWVZALOAC-AUIPBDMJSA-N	322.285	-2.969	0	1	DAAF	biogenic
COC(=O)CCC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	13726005	JLRVGIMNHNXEKF-JXMROGBWSA-N	308.341	-1.491	0	1	DAAF	
CC(C)C[C@H](CN)CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	49784250	YNMVKBANMAUEMA-XMLKLZHTSA-N	320.386	-2.086	0	1	DAAF	
C[Si](C)(CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1	170116791	VIBQKRMTVGOHPD-LXTVHRRPSA-N	311.454	-1.100	0	1	DAAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)[n+]([O-])cnc32)[C@H](O)[C@@H]1O	12405555	MFQAUZUXORVPSD-FLNNQWSLSA-N	324.297	-2.598	0	1	DAAF	
CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	13815026	NFMJXEMKAVCGPF-IOSLPCCCSA-N	311.298	-1.581	0	1	DAAF	
COC1=C[C@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]21	195249928	NYSWBHNBHPPOIS-VCKCSDMHSA-N	302.286	-1.200	0	1	DAAF	
Nc1ccc(C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	210708288	YWQBXVWHWNIEFA-BZNQNGANSA-N	315.278	-1.854	0	1	DAAF	
OCc1cc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356596654	PDSPQXJADHWOJI-OOTJXSFTSA-N	318.278	-2.231	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	13347853	VYDUJCCOUAACDH-ZYGGXJFFSA-N	308.298	-1.836	0	1	DAAF	biogenic
N[C@@H](CN[C@H](CN[C@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	22923910	XFTWUNOVBCHBJR-KVQBGUIXSA-N	307.259	-3.041	0	1	DAAF	in-man
O=c1[nH]c(O)nc2c1[nH]c(=O)n2C[C@H](O)[C@H](O)[C@H](O)CO	38781194	XIBHHWBJHOTHGZ-RPDRRWSUSA-N	302.243	-3.807	0	1	DAAF	
CNc1nc2c(N)ncnc2n1[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O	653865291	AHJWLSWYOLUORA-KQYNXXCUSA-N	312.355	-1.222	0	1	DAAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O	12405781	NSHHNLNMUXKWLG-MPXOCVNLSA-N	307.310	-1.231	0	1	DAAF	
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	27087099	NJRVVFURCKKXOD-YNRRCNEVSA-N	323.298	-3.218	0	1	DAAF	
CN(O)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	49020828	FHRQXRNSJPITKW-RMEKTUJTSA-N	311.298	-1.347	0	1	DAAF	
CC1=CN2C(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@H]2C[C@H](O)CNC1=O	2356760786	NHYVSYNEKPUKHS-MMWGEVLESA-N	309.322	-2.056	0	1	DAAF	
N[C@@H](CCC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	27077082	QIFGMZZTJRULMA-RNJXMRFFSA-N	319.314	-1.670	0	1	DAAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]12CCO2	149411350	RPABKOCBGNJWKU-AJNLAUMFSA-N	323.309	-1.173	0	1	DAAF	
C[C@@H]1C(=O)[C@]2(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	257510177	PDFITCQLYDDVKZ-NEIHSCRXSA-N	316.350	-1.192	0	1	DAAF	endogenous,in-man
O=C(OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O	2356688143	PWRIVQPFUITQLB-OQEOFVATSA-N	300.263	-1.651	0	1	DAAF	
CC(=O)O[C@H](COP(=O)(O)O)C[S@@](=O)CC(=O)O	13580521	UGYDFHXSRVOOLR-DMWPKQFHSA-N	304.213	-1.139	0	1	DAAF	
C[C@]1(c2nc(C(N)=O)cs2)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1	95578390	GQACKIQHMWHFCP-TYBYXUMUSA-N	302.308	-1.092	0	1	DAAF	
CC(C)NC(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCOCC1	2356314102	HAMVWCFNXJQRMP-LOWDOPEQSA-N	317.386	-1.485	0	1	DAAF	
CC(=O)N1[C@H](CO)CS[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4419831	LQPPCMBRHJRHBQ-VFZPANTDSA-N	311.356	-3.295	0	1	DAAF	
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@@]1(O)O[C@H](OC[C@@]2(C)[C@@]1(C)O)[C@@H]3O	101628015	DKGBXLFQVHZUEF-XXPIPLRESA-N	316.350	-1.298	0	1	DAAF	
NC(=O)COc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	169319731	DRCSUKSQMPHHKJ-MTQIGAJGSA-N	301.255	-2.959	0	1	DAAF	
Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H](N)C(=O)O)cc1	1772588720	HIBMROJQICELNY-YUMQZZPRSA-N	303.296	-1.588	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)OC[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356528056	NTQWZXRSBBGWFC-KVPHIJKHSA-N	312.271	-4.758	0	1	DAAF	
NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)O)cc1	29473394	ANFLDJLUZLSMBK-UHFFFAOYSA-N	315.307	-1.735	0	1	DAAF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCC1CCNCC1	169352915	QUWJBXPJRPKGNW-ZDUSSCGKSA-N	315.414	-1.012	0	1	DAAF	
NC/C=C1/C=C[C@@H](O)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238772956	XMLQEJGSKUOKGP-RCXKYWNRSA-N	317.338	-2.623	0	1	DAAF	
CN1C(N)=NC(=O)/C1=C\[C@H]1Cn2cnc(=O)c3[nH]c(=O)n(c32)C1	238777736	BNXDXEIAWGCYRM-OPRXANKNSA-N	315.293	-1.813	0	1	DAAF	
C[C@H]1C(=O)[C@]2(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	257510179	PDFITCQLYDDVKZ-WSXCWZDGSA-N	316.350	-1.192	0	1	DAAF	endogenous,in-man
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@H]1O	2356488781	ZVUOWXAUNRUWMN-ZAQIFVKFSA-N	312.271	-4.757	0	1	DAAF	
OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356634185	AWHHJEGHYHOVRN-RXGFPQBGSA-N	302.279	-1.937	0	1	DAAF	
Nc1nc2c(ncn2COCOCP(=O)(O)O)c(=O)[nH]1	1552427	KPSMNFZZLQBNNI-UHFFFAOYSA-N	305.187	-1.215	0	1	DAAF	
C[C@H](N)C(=O)N[C@H](CCn1cnc2c(N)ncnc21)C(=O)O	13368764	CXQBUSHAZPWJIG-NKWVEPMBSA-N	307.314	-1.285	0	1	DAAF	biogenic
O=c1ccn([C@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1	90697912	FOGRQMPFHUHIGU-GVYWOMJSSA-N	324.182	-2.735	0	1	DAAF	
CC[C@H](C)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1)C(=O)O	101023237	QGRVURZBAHWYQN-JBWOPTBOSA-N	305.327	-1.791	0	1	DAAF	
CN1C(N)=NC(=O)/C1=C/[C@H]1CN2[CH]NC(=O)[C@H]3NC(=O)N(C1)[C@H]32	238779696	HPXPAODGNYSYLD-BMPCITAJSA-N	318.317	-2.442	0	1	DAAF	
O=P(O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O	2356312929	NSCLVINFVJKEKF-QTBDOELSSA-N	310.088	-2.348	0	1	DAAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356535351	WSFQKSIBZODGPB-LAEOZQHASA-N	314.342	-1.913	0	1	DAAF	
CC(=O)O[C@@H]1C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1CO	2558164	DMUSQTJZYXWEJL-CSMHCCOUSA-N	309.282	-1.087	0	1	DAAF	biogenic
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@@H](NC=O)[C@H](C)O	13439458	VJAUAEAYOSVQCI-VSMRLUPASA-N	320.298	-3.091	0	1	DAAF	biogenic
N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](N)C[C@H]1N	13507540	JGSMDVGTXBPWIM-RHFVXIOASA-N	323.346	-5.082	0	1	DAAF	
NCCCC[C@@H](N[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	86022093	HFIFPDNTHBGIPX-TYKPCOJTSA-N	322.314	-2.950	0	1	DAAF	in-man
COc1nc(N)c(N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(=O)n1C	163107394	PGVODIOYTVZUKM-OETUGHJDSA-N	302.287	-2.778	0	1	DAAF	
OCCc1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)c(O)c1	238731059	VMHIJXFSFJELIR-XHJNMGKDSA-N	316.306	-1.894	0	1	DAAF	
Cc1cn([C@H]2C[C@@H](N)[C@@H](C(=O)NCC(=O)O)O2)c(=O)[nH]c1=O	17223646	LYQGRZZILQKUDK-BHNWBGBOSA-N	312.282	-2.339	0	1	DAAF	
N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O	39810986	VIRHEUMYXXLCBF-WDSKDSINSA-N	319.270	-2.661	0	1	DAAF	in-vitro
NS(=O)(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@H]1O	40752547	OVNSMQPCAXGZLO-CHKWXVPMSA-N	307.284	-2.595	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	86005653	BUEBVQCTEJTADB-GRJUNMPXSA-N	312.271	-4.758	0	1	DAAF	in-man
O=C1c2nccc3c2C[C@H]1N[C@@]31C(=O)O[C@H]([C@@H](O)CO)[C@@H]1O	963289618	OQBBMUCXTXQUDJ-OBIRQKHLSA-N	306.274	-2.373	0	1	DAAF	
CC=C[S@](=O)C[C@H](NC=C1OC[C@H](O)[C@@H](O)[C@H]1O)C(=O)O	2356846712	OQAFURZDHYCZMF-AAQCNLADSA-N	321.351	-1.734	0	1	DAAF	
NC(=O)CO[C@@H]1CO[C@@H]2[C@@H](NC(=O)N3CCOCC3)CO[C@H]12	4222741	DDIAFEWUILVRTM-LUTQBAROSA-N	315.326	-1.935	0	1	DAAF	biogenic
CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1	29054092	GGXXMTHUMNJRCA-ODXREFDESA-N	310.328	-1.601	0	1	DAAF	
OC[C@@H](O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	66263268	OUOLKZYURUSZPG-RWONEVQGSA-N	316.701	-1.548	0	1	DAAF	
NP(N)(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	28235402	ZNJDAYPNRYKSKB-RRKCRQDMSA-N	324.205	-1.634	0	1	DAAF	
O=c1nc(NO)ccn1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)O)O1	28252287	YKOWBJJOJNGCAD-ATRFCDNQSA-N	323.198	-1.198	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	86005647	BUEBVQCTEJTADB-FZTBRNEVSA-N	312.271	-4.758	0	1	DAAF	in-man
O=C1O[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)=C1O	100822493	VMBZDIQDNQIPAL-NTAFWIJXSA-N	308.239	-2.944	0	1	DAAF	endogenous,in-man
NC(=O)CC[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	146223701	UXVGPBLLNUTXSC-AJGMQJJTSA-N	308.287	-4.061	0	1	DAAF	
C[C@H](O)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)(C)O	2356472725	GXIRVRAYFXJIRQ-BTABJRDXSA-N	315.366	-1.212	0	1	DAAF	
C[C@H]1O[C@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	26389872	UQSFUQLWOVFBKX-FDMIMSKNSA-N	318.351	-1.427	0	1	DAAF	
CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O	45391801	VTYLTHJPDKHLQM-FLNNQWSLSA-N	324.366	-1.050	0	1	DAAF	
O=C1C[C@@H](c2ccc(O)cc2)[C@]2(O)C(=O)O[C@@H]([C@H](O)CO)[C@H]2O1	1857753004	GSGWIVGUUAKNGF-DPXGPQMFSA-N	324.285	-1.199	0	1	DAAF	
NCC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O	2356469249	FJXPWVIFADLJQN-SJYVDFMXSA-N	324.286	-4.933	0	1	DAAF	
CC(=O)OC[C@H]1O[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	14714823	LFSNZQYOCQSGEL-GCHJQGSQSA-N	306.267	-1.509	0	1	DAAF	endogenous,in-man
O=P(O)(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@@H](O)CO)O1	40980985	AOXVGJUMSLOPNG-RJDKYLDESA-N	304.188	-3.965	0	1	DAAF	
NC(=O)[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	653690501	IXJPLVFBTBLHLJ-YFKPBYRVSA-N	316.214	-1.586	0	1	DAAF	
OC[C@@H]1O[C@](O)(O[C@H](O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	2356331047	XHEUIFGYKWNZGE-FQIARQCESA-N	302.279	-2.186	0	1	DAAF	
C[C@H](O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	32138288	JYIAJJSNXKIKNO-AUMXIHEFSA-N	310.310	-1.322	0	1	DAAF	
C[C@H]1C(=O)[C@@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]1C2	34424511	PDFITCQLYDDVKZ-UVSGHEMZSA-N	316.350	-1.192	0	1	DAAF	
NC/C=C\NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	101483245	ISECYUURRSIGAR-XIVAQYSHSA-N	321.341	-1.910	0	1	DAAF	
O=C(O)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356682209	HFFREILXLCWCQH-OQEOFVATSA-N	316.262	-1.731	0	1	DAAF	
OC[C@]1(O)C[C@H](NC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	25992435	ONPHRCLQNNGLIT-RASWFDHCSA-N	309.362	-1.132	0	1	DAAF	
CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	199339459	YXCFEMRJLRBLKN-JGKVKWKGSA-N	315.300	-2.596	0	1	DAAF	in-vitro
CCCCOC(=O)C[C@@H](C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257715492	YUPCLHHTUNDMAN-QJVAICQPSA-N	322.354	-1.075	0	1	DAAF	endogenous,in-man
CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@H](C1)O2	1857576651	QCIQKJGUCQSVAK-DCAQKATOSA-N	304.368	-1.106	0	1	DAAF	
N[C@@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@@H]1N	40753417	VMBBMTCFBYOAFD-JCLMPDJQSA-N	322.362	-5.116	0	1	DAAF	
C[C@]12OC[C@](CO)(O[C@H]1n1cnc3c(=O)[nH]c(N)nc31)[C@H]2O	147211717	MIGBPNZAOXEJDS-SPFNVWMYSA-N	309.282	-1.889	0	1	DAAF	
CO[C@H]1C[C@H](O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	165654021	NBMBWTIUOJARSX-HNRJHSDZSA-N	324.326	-2.686	0	1	DAAF	
OCC1=C[C@H](N[C@@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	169327174	OCTNNXHKAOLDJL-JFZNAAPRSA-N	321.326	-4.559	0	1	DAAF	
C[C@H]1O[C@@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	238737473	PBUKNNGDHZLXKG-GWUOXWSHSA-N	322.266	-3.123	0	1	DAAF	
OC[C@@H](O)[C@@H](O)Cc1cncc([C@H](O)[C@@H](O)[C@H](O)CO)n1	39201322	MBHUNOHYVYVNIP-KNZXXDILSA-N	304.299	-3.519	0	1	DAAF	in-man
NC1=NC(=O)[C@H]2[C@H](N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=N1	49014591	MZWPBYBLCREJMM-FKMZBIQMSA-N	313.270	-3.682	0	1	DAAF	
N[C@H](CCCCNC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	100823350	ZAWLGBRDVQURAK-ULHKAFAUSA-N	308.331	-3.040	0	1	DAAF	endogenous,in-man
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	238735673	XSXQXHMPBBNYRD-MRJKXYBQSA-N	312.271	-4.758	0	1	DAAF	
NC[C@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356522806	UNGXBWFICNLIRX-JAQGHPCMSA-N	313.306	-1.405	0	1	DAAF	
CN1N=C2N(C)C(=O)N(C)C(=O)[C@]2([C@H]2NC(N)=NC2=O)NC1=O	13366732	PZTLBIWVZALOAC-AQPAIEDISA-N	322.285	-2.969	0	1	DAAF	biogenic
C[C@@]1(O)[C@H]2OC(=O)[C@@H](O)[C@@]3(NC(=N)N[C@@H](O)[C@H]3[C@H]1O)[C@H]2O	2356418612	PJSIAXHRXKZYIN-GHUGMABXSA-N	303.271	-4.440	0	1	DAAF	
O=C1O[C@@H]2[C@H](CO)O[C@H](O)[C@H](O)[C@@]2(O)C1=Cc1ccc(O)cc1	2356601299	RCKKMKCAIVGNCD-QIRZIZBZSA-N	324.285	-1.498	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)N(O)[C@](O)([C@H](O)[C@H](O)CO)[C@H](O)N2O	4096661	XWORXFNMQCQKKK-VMJWPMROSA-N	321.246	-4.522	0	1	DAAF	in-man
Nc1nc(CCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13861861	DIOOQXWHGZNVIN-JJNLEZRASA-N	311.298	-2.445	0	1	DAAF	
C[C@]1(O)CC[C@@]2(O)[C@]13CC(=O)[C@@](C)(O)[C@]2(C)COC(=O)[C@H]3O	14589219	LTHWAIHQURJBOI-IONOKRPISA-N	314.334	-1.104	0	1	DAAF	biogenic
NC1=N[C@H]2N=CC=N[C@@H]2C(=O)N1CCOCP(=O)(O)O	26181975	YRXRTCVDYBOKFL-NKWVEPMBSA-N	303.215	-1.855	0	1	DAAF	
C[C@]1(Cn2cc(N)nn2)[C@H](C(=O)O)[C@@H]2C(=O)C[C@H]2S1(=O)=O	29247042	LDDMNOXUAMVHDZ-CNABLZDZSA-N	314.323	-1.294	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H]1O	2356487997	VEXXNWQUANSCBT-IWVKGVRHSA-N	312.271	-4.758	0	1	DAAF	
OC[C@@H]1O[C@]2(CO[C@]3(CO2)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O	2356737558	DKOQIDXJOZQKIG-CNHOQXSWSA-N	324.282	-4.348	0	1	DAAF	
C[C@@]1(O)[C@H]2OC(=O)[C@@H](O)[C@@]3(NC(=N)N[C@@H](O)[C@H]3[C@H]1O)[C@@H]2O	2356418614	PJSIAXHRXKZYIN-JJZFUBORSA-N	303.271	-4.440	0	1	DAAF	
COC(=O)C[C@@H](C[C@@H](C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356520011	VYMPNVIBXBAUDP-XJAQQCSTSA-N	324.326	-2.495	0	1	DAAF	
CC(=O)NC[C@@H]1O[C@H](CC(=O)NCCN(C)C)[C@@H](O)[C@@H]1O	2356851189	QEYXSGAYKWJCPT-LYIQGSDWSA-N	303.359	-2.320	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	4097370	CKIPPJHUIHDREQ-HNACKXAISA-N	312.271	-4.758	0	1	DAAF	in-vitro
CCCCOC(=O)C[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356779909	YUPCLHHTUNDMAN-ZDDTUDGMSA-N	322.354	-1.075	0	1	DAAF	
OC[C@H](N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	25994237	IXFTUTFRGNVOPW-RODWMJHOSA-N	313.350	-2.112	0	1	DAAF	
CCNC(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	27331994	DQORMIATPKNWHI-NLXIFRQRSA-N	322.325	-1.446	0	1	DAAF	
CN(C)c1ncnc2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12	49015089	MYNGPCLKYAHTLG-ZRFIDHNTSA-N	322.325	-1.663	0	1	DAAF	
Nc1nc2c(ncn2C[C@H](O)COP(=O)(O)O)c(=O)[nH]1	58638968	RFPODYUIIQSFDZ-BYPYZUCNSA-N	305.187	-1.828	0	1	DAAF	in-vitro
CNC(=O)CC[C@@H]1NC(=N)N2CCC(O)(O)[C@]23NC(=N)N[C@H]13	2356854943	QXMJYKYEZDSECM-BLYIZYRKSA-N	311.346	-3.002	0	1	DAAF	
C[C@@H]1O[C@@H](O[C@@H]2CN[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	40897013	BOJKLBLBZWNQBZ-MVIFXYBVSA-N	309.315	-4.115	0	1	DAAF	
O=C(O)c1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	200705482	JSCWDKKMLIQCMR-UNLLLRGISA-N	314.246	-1.344	0	1	DAAF	
CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)NC1=O	26263780	SJFUROMOGYRUFT-JGVFFNPUSA-N	309.282	-1.538	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2n2cncn2)c(=O)[nH]c1=O	28001063	ZKWBGZVKUJRYAY-TURQNECASA-N	309.282	-2.072	0	1	DAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCO	29561562	AEFAYIFOMAOZEA-MNOVXSKESA-N	316.402	-1.247	0	1	DAAF	
COC(=O)C[C@@H](C[C@@H](C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33832683	VYMPNVIBXBAUDP-GPUWSTGFSA-N	324.326	-2.495	0	1	DAAF	biogenic,in-vitro
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(N)=O)O[C@H]1[C@H](O)[C@H](O)CO	87527805	PKSULYZGXFBQIQ-PFQGKNLYSA-N	308.287	-4.471	0	1	DAAF	in-vitro
CCCCOC(=O)C[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14444628	YUPCLHHTUNDMAN-GXKVPUQJSA-N	322.354	-1.075	0	1	DAAF	endogenous,in-man
CN(C)c1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	14559896	VMSNRRDOPQRPIX-ICQCTTRCSA-N	311.298	-2.203	0	1	DAAF	biogenic
NC1=N[C@@H]2N=CC=N[C@H]2C(=O)N1CCOCP(=O)(O)O	26181980	YRXRTCVDYBOKFL-RQJHMYQMSA-N	303.215	-1.855	0	1	DAAF	
CSc1nc(N)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48998133	GSURKYBJSNQBMZ-UUOKFMHZSA-N	314.327	-1.863	0	1	DAAF	
CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	58638641	WHHOIWRDVIBHSP-RULNZFCNSA-N	303.204	-3.325	0	1	DAAF	in-vitro
OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238763148	YNHLBDYXAQJXAN-IFAFTWTCSA-N	312.271	-4.758	0	1	DAAF	
COc1cc(OC)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356498789	JDTIMXKVYWJWHE-BJJPWKGXSA-N	316.306	-1.118	0	1	DAAF	
CSC(SC)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](N)[C@H](C)O	2356528300	STJRFBDTLDXYGY-IXTJBZSOSA-N	301.430	-1.810	0	1	DAAF	
C=C(O)N[C@@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@H]1O	2356780952	HDVLYWBHLOERTL-OMKQZNDVSA-N	301.188	-2.478	0	1	DAAF	
C=C(O)N[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O	2356781939	JVXDUMVCBMSFKZ-RZUNNTJFSA-N	301.188	-2.478	0	1	DAAF	
C[C@H]1O[C@@H](O)[C@@H](O[C@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	6468464	PBUKNNGDHZLXKG-JODRGPOVSA-N	322.266	-3.123	0	1	DAAF	in-man
N[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)O[C@@H]1CO	27997258	WZVDOANMUPJDJO-RRKCRQDMSA-N	306.116	-1.094	0	1	DAAF	
CCONC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49017950	HUOPPEPOYIWOPW-MEUQOTJWSA-N	324.297	-1.905	0	1	DAAF	
OC[C@H]1NCC[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238761056	SBRQYNWRPMAGGE-SVXPYECESA-N	309.315	-4.113	0	1	DAAF	
O=C1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)=C1O	100822490	VMBZDIQDNQIPAL-VKTPWEIISA-N	308.239	-2.944	0	1	DAAF	endogenous,in-man
C[C@H](N)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CC(=O)O)C(=O)O	145302319	OGSAEMMXCPDVRH-ACZMJKKPSA-N	305.287	-2.755	0	1	DAAF	
CC(=O)N[C@H]1CS(=O)(=O)[C@@H]2[C@@H](C(=O)O)C[C@@H](NC(=N)N)[C@@H]21	169709972	HJCMUMQOQGPJPG-KVEIKIFDSA-N	318.355	-2.140	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3c(O)nnnc32)[C@H](O)[C@@H](O)[C@@H]1O	2356387868	KAGVZIJBPBOMSC-IRVBORDESA-N	315.242	-3.395	0	1	DAAF	
CC(=CCC[C@@H](C)O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356554234	RYOZPJPMEMWLIF-PRFQISJJSA-N	306.355	-1.090	0	1	DAAF	
CC(=O)N([C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O	34645343	DVBMFKSDNJTEEI-XKYMMBCBSA-N	315.322	-3.123	0	1	DAAF	
COc1ccc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1	13643052	BPCUJJZSYCFDGW-UHFFFAOYSA-O	314.147	-1.016	0	1	DAAF	
C[C@H]1C(=O)[C@]2(CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	2356460286	PDFITCQLYDDVKZ-ZWILQGLMSA-N	316.350	-1.192	0	1	DAAF	
NC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)N1CCOCC1	2356816629	DDIAFEWUILVRTM-CNVPUSNMSA-N	315.326	-1.935	0	1	DAAF	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O	13540612	KKTCCLNKELSSPY-XAMCCFCMSA-N	301.347	-2.667	0	1	DAAF	
O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CN[C@@H]3[C@H]1CN[C@@H]2C(=O)O	49803743	KWKFJWMQEHEXLX-DGSHNOEFSA-N	302.283	-3.035	0	1	DAAF	
NC1=NC(=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N)N1	85541611	OJXJYCZNYLAJJN-TZEYXUSOSA-N	306.275	-5.099	0	1	DAAF	biogenic,in-vitro
O=C1N[C@@H]2C(=C[C@@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3	6524597	LZAZURSABQIKGB-CWLXEDRGSA-N	307.258	-1.287	0	1	DAAF	
NC(=O)c1nnc2n1C[C@@H](O)[C@@H](O)Cc1cc(O)cc(O)c1-2	117693685	GHBMMTCVYXKERT-IONNQARKSA-N	306.278	-1.267	0	1	DAAF	
CC(C)[C@@H](N)C(=O)N[C@H](C(=O)O)[C@@H](O)[C@H]1CN2C(=O)C[C@@H]2O1	27521908	KGXPMPMWKPHJBD-GSLIMFEQSA-N	315.326	-2.143	0	1	DAAF	
O=C(N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccs1	253636653	NUQNLONPCIGJKB-OPJPCFLTSA-N	303.292	-1.630	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)CO[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356528055	NTQWZXRSBBGWFC-JAQUDILMSA-N	312.271	-4.758	0	1	DAAF	
CCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	40873697	FVGGLZHIFREMID-LBPRGKRZSA-N	317.386	-1.486	0	1	DAAF	
CCCCOC(=O)C[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238777003	YUPCLHHTUNDMAN-FKWFHYQSSA-N	322.354	-1.075	0	1	DAAF	
CSC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O	584905297	POSHIZZVLUQFIQ-KQYNXXCUSA-N	312.355	-1.027	0	1	DAAF	in-vitro
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@@H]2O)OC[C@@H](O)[C@H]1O	2356625166	CQAJMVMIABDADT-FXHNZKDYSA-N	324.282	-3.548	0	1	DAAF	
N=C(N)NCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	584905108	OIGRVZYOOMUALG-IOSLPCCCSA-N	322.329	-2.099	0	1	DAAF	in-vitro
NC(=O)c1cccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356456406	BXWKIVFZOPMXQY-NKGMTQDZSA-N	313.262	-1.944	0	1	DAAF	
COCC(=O)NC[C@@H]1OC[C@H](NC2CCN(C)CC2)[C@@H]1O	2356583622	BAMIMZJJGNFRSB-OBJOEFQTSA-N	301.387	-1.439	0	1	DAAF	
CSc1nc(N)c(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	9703605	DYJHKYXQMNRKKJ-ICKFSKTQSA-N	304.328	-2.075	0	1	DAAF	
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](P(=O)(O)O)[C@@H]2O)c(=O)[nH]1	17260638	GLFLOZNLDYSPKW-PXBUCIJWSA-N	308.183	-2.667	0	1	DAAF	
CO[C@H]1O[C@H](CNC(=O)Cc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174786	FFKQOPFXANSYLT-OLOXDWRXSA-N	311.334	-1.201	0	1	DAAF	
CC(=O)OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@@H]1N	2356394498	BJOZNDRNJJZHPZ-WMLCQADLSA-N	309.271	-3.478	0	1	DAAF	
CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3C[C@H](N)CN3C(=O)[C@@H]12	2356856101	RXBGIFSGQMVRRY-QCBRBAQYSA-N	312.395	-1.623	0	1	DAAF	
CCOC(=O)CNc1nnnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17213450	VJYDCIQASGUGEE-BUJSFMDZSA-N	303.275	-2.740	0	1	DAAF	
C[C@@H]1CC[C@@]2(O)[C@@]13C[C@@]1(O)O[C@H](OC[C@]2(CO)[C@@]1(C)O)[C@@H]3O	238772181	KUKISUZDSVUJAS-FSKNNRGBSA-N	316.350	-1.297	0	1	DAAF	
O=P(O)(O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@H](O)C(O)[C@@H]1O	27896888	SUOVZHSCVZEZAV-KFJBKXNJSA-N	324.115	-2.571	0	1	DAAF	
NC(=O)c1c(CN[C@H](c2c[nH]cn2)C2CCNCC2)no[n+]1[O-]	40394156	LJHQLIXTGDQEIG-NSHDSACASA-N	321.341	-1.040	0	1	DAAF	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN)[C@H](O)[C@H]2O1	2356777301	RRWMZCIDAQCAMD-XXBVRILMSA-N	310.354	-1.329	0	1	DAAF	
O=c1[nH]c2c(=O)[nH]c(=O)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	14687097	MFGPUMDDJCTHOI-UZJDFGQCSA-N	300.227	-3.682	0	1	DAAF	endogenous,in-man
N[C@H]1C[C@@H](N)[C@@H](O)C[C@H]1C(=O)N1CCN(C2=NCCCN2)CC1	40701099	CTRZMGSRYFRZRL-XQHKEYJVSA-N	324.429	-2.095	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	238736029	NTQWZXRSBBGWFC-VIPHRLQZSA-N	312.271	-4.758	0	1	DAAF	
CO[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(CO)o1	238738212	ZNNSGMPQXHGTSB-LYUGOTMTSA-N	320.294	-1.767	0	1	DAAF	
O=c1ccoc(CO)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238772362	WIXHNHDLCMYIIY-QJCNDGQWSA-N	304.251	-2.689	0	1	DAAF	
C[C@H](O)[C@]12N[C@H](N)N[C@H](O)[C@@H]1[C@H](O)[C@](O)(CO)[C@H](O)[C@@H]2O	2356831317	JODZOHVUFBBGBW-UBXMMPRSSA-N	309.319	-5.705	0	1	DAAF	
CC(=O)N[C@H]1CN(CCCCCCCN)[C@H](CO)[C@H](O)[C@@H]1O	62260424	QWZPVJYIJZQINK-YJNKXOJESA-N	317.430	-1.201	0	1	DAAF	
C[C@@H]1OC(=O)C2=C(O)C[C@@H](O)[C@@H](O)[C@H]2[C@H]1NC(=O)[C@@H](C)N	100307586	PQVQBAAWCOTEBG-SDESQKCZSA-N	300.311	-1.683	0	1	DAAF	in-vitro
N[C@@H](CCCCN[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	100822079	CFQJLIHMLCPJQF-UXRPAEDSSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
O=C(O)[C@H]1CN[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](O)[C@H]1O	198523728	IGHODZXPCVWGHP-XWLWVQCSSA-N	306.274	-1.366	0	1	DAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN(C)C)[C@H](O)[C@@H]2O1	2356395036	KXBDRCQNRNSOKH-CVNCSBKSSA-N	302.371	-1.014	0	1	DAAF	
Cc1c(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C)c1O	2356442053	NIPGLKKTAQBXAY-RMTQGBGSSA-N	316.306	-1.107	0	1	DAAF	
CNC(=O)CC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13	2356854942	QXMJYKYEZDSECM-AYVHFIHESA-N	311.346	-3.002	0	1	DAAF	
NC[C@H]1O[C@H](O[C@@H]2CCN[C@@H](CO)C[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	27848576	YBLQZBFUJDKESF-NFLYPBGESA-N	320.390	-3.824	0	1	DAAF	
CC(=O)OC[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	14714818	LFSNZQYOCQSGEL-KZZRWZIVSA-N	306.267	-1.509	0	1	DAAF	endogenous,in-man
C[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	100829747	PBUKNNGDHZLXKG-IWAMHJSLSA-N	322.266	-3.123	0	1	DAAF	endogenous,in-man
O=C1C=C2C=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2O1	140797017	NTDAFPROCLCPBL-ALLBUJQBSA-N	314.290	-2.017	0	1	DAAF	
CCCCOC(=O)C[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257715493	YUPCLHHTUNDMAN-UUDBGTMTSA-N	322.354	-1.075	0	1	DAAF	endogenous,in-man
N[C@H](C(=O)O)[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](O)[C@@H]1O	2356716746	WVYFLDVKPMJGQZ-XDUWNTRXSA-N	305.218	-2.881	0	1	DAAF	
C[C@@H]1O[C@@H](O)[C@@H](O[C@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	6469299	PBUKNNGDHZLXKG-WKEQSJJFSA-N	322.266	-3.123	0	1	DAAF	in-man
Nc1nc(=O)n([C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	29464019	AEJHICRQLOZULZ-MLQRGLMKSA-N	320.143	-1.137	0	1	DAAF	
Nc1nc(N)c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)n1	257463037	KGNGTSCIQCLKEH-PTOWMRSTSA-N	304.259	-3.475	0	1	DAAF	endogenous,in-man
N=C(N)NCCC[C@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O	13514831	NSSFBLAWOMFCOV-BQBZGAKWSA-N	302.335	-2.588	0	1	DAAF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C	13778726	QYYCFCXQJFGQJQ-NBEYISGCSA-N	313.314	-2.202	0	1	DAAF	
OC[C@@]1(O)C[C@H](NC[C@@H](O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	25994074	JXMMSBGBIKHJSP-RHTUOURWSA-N	313.350	-2.112	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)cc1CO	28968458	HUXQNJYMALMJIO-SHYZEUOFSA-N	324.182	-2.256	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	238761442	PBUKNNGDHZLXKG-ZNDZYNDGSA-N	322.266	-3.123	0	1	DAAF	
CCc1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)s1	28571742	RPXVZVQNSLNAEA-JEUROIALSA-N	317.363	-1.160	0	1	DAAF	
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H]1O	36272775	FYBIHTIDCZIHLB-RFOGZPIASA-N	309.282	-1.404	0	1	DAAF	
CC(C)C[C@H](CN)CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	49112142	YNMVKBANMAUEMA-DKJIJZLBSA-N	320.386	-2.086	0	1	DAAF	
CC(=O)Oc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356442789	PYJJZTWPOICPPH-XHJNMGKDSA-N	314.290	-1.209	0	1	DAAF	
OC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356581855	NKKYDOHCFQXJDI-IKKURHKOSA-N	300.307	-1.464	0	1	DAAF	
NS(=O)(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1O	40752550	OVNSMQPCAXGZLO-GKROBHDKSA-N	307.284	-2.595	0	1	DAAF	
N[C@](CCCCC(=O)O)(N[C@H](CC(=O)O)C(=O)O)C(=O)O	49066747	XALBHBRHKSYKPD-KSBSHMNSSA-N	306.271	-1.112	0	1	DAAF	
C[C@@H]1[C@@H](O)C[C@@]23O[C@@]4(O)C[C@@]12[C@@H](O)C(=O)OC[C@]3(C)[C@@]4(C)O	70455174	YFNCTFTWXXUUMF-MZOXCQKPSA-N	314.334	-1.090	0	1	DAAF	biogenic,in-vitro
N[C@H](CCCCN[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)O	257394546	CFQJLIHMLCPJQF-MMDZMLKVSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
COC(OC)[C@@H]1O[C@H](CO)[C@@H](n2ccc(N)nc2=O)[C@H]1O	299814317	DBLIMSUPOMWVSQ-PEBGCTIMSA-N	301.299	-1.894	0	1	DAAF	
CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3C[C@@H](N)CN23)CC1	2356860287	UDTBESDJDMKYRT-JHJVBQTASA-N	309.414	-1.559	0	1	DAAF	
O=C(O)[C@H](O)CCN[C@@H](C(=O)O)[C@@H](O)CN1CC[C@@H]1C(=O)O	14610446	GJRGEVKCJPPZIT-LURQLKTLSA-N	320.298	-2.615	0	1	DAAF	endogenous,in-man
CO[C@@H]1[CH][CH][C@H]2[C@H]3CO[C@@H]4[C@@H](O)[C@@H](O)[CH][CH][C@@H]4[C@@H]3O[C@H]2[C@H]1O	238741277	YUVJBIFSILKKTP-WSMLBUHLSA-N	310.346	-1.057	0	1	DAAF	
C[C@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H](O)[C@]1(NC(=N)N[C@H](O)[C@@H]21)[C@@H]3O	238748836	XXUFXWUHBMGUMY-TYIHNSRQSA-N	303.271	-4.283	0	1	DAAF	
COc1nc(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	653711400	ICOZUMAPPWCSNS-GSWPYSDESA-N	312.282	-1.458	0	1	DAAF	
O=C1Nc2ccccc2O[C@@H]1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356375144	SFAHCAMKUIRNCU-HDLKOFKZSA-N	311.290	-1.772	0	1	DAAF	
O=c1ccc2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc2o1	14443527	UMXDJWMIEHQSHF-KLLKFSIISA-N	324.285	-1.028	0	1	DAAF	endogenous,in-man
C[C@@H]1O[C@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	257509668	PBUKNNGDHZLXKG-JUKPKBKESA-N	322.266	-3.123	0	1	DAAF	endogenous,in-man
CCC1=C(C)C(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C1=O	2356692078	IPUNBNMYMPOIEC-STDGDXHASA-N	301.295	-2.118	0	1	DAAF	
CCN(CC)[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	28962888	WGRUDVUOKOXEJH-SGIHWFKDSA-N	317.275	-2.119	0	1	DAAF	
C[C@H]1O[C@@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	100829744	PBUKNNGDHZLXKG-SGMWDAGVSA-N	322.266	-3.123	0	1	DAAF	endogenous,in-man
NS(=O)(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	28525346	OVNSMQPCAXGZLO-HAFWLYHUSA-N	307.284	-2.595	0	1	DAAF	
CCOC(=O)CNc1nnnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	32067884	VJYDCIQASGUGEE-ZOQUXTDFSA-N	303.275	-2.740	0	1	DAAF	
CCCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](Cn1nnnc1C)N2C	618012514	OIPUNAZJOJONJV-DCAQKATOSA-N	322.373	-1.111	0	1	DAAF	
C[C@@H]1CC[C@]2(O)[C@@]13C[C@@]1(O)O[C@@H](OC[C@@]2(CO)[C@@]1(C)O)[C@H]3O	2356770895	KUKISUZDSVUJAS-CBJBLMCMSA-N	316.350	-1.297	0	1	DAAF	
CCCCOC(=O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356779906	YUPCLHHTUNDMAN-FJPLXSFSSA-N	322.354	-1.075	0	1	DAAF	
NCCC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@H]1O	6185733	YKEVZUTUKDJXPV-XLDPMVHQSA-N	300.315	-3.527	0	1	DAAF	biogenic
Nc1ccn([C@H]2C[C@H](N)[C@@H](COP(=O)(O)O)O2)c(=O)n1	58638384	DLMWQJIDSZFHEV-SHYZEUOFSA-N	306.215	-1.450	0	1	DAAF	in-vitro
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	238753572	CBMZDPBVDFEWRY-PIRXJBDWSA-N	310.299	-3.342	0	1	DAAF	
C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	238756952	UIPSXNOAHVTGSV-CICPBQKUSA-N	310.299	-3.340	0	1	DAAF	
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	253820052	ZYIPIEMXJZJLOV-VUXNLZLLSA-N	322.362	-5.116	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356389002	CKIPPJHUIHDREQ-QBWGAELISA-N	312.271	-4.758	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356578083	DIGNKQFJIIKEBA-XHJNMGKDSA-N	300.307	-1.249	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2C[C@H]3C=CC4=C2[C@@H](N4)O3)[C@@H](O)[C@H](O)[C@H]1O	2356743642	SHXCRZBGPNESNC-BWPZOLCWSA-N	313.306	-2.286	0	1	DAAF	
O=C(NCCC(F)(F)F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4134450	IMOHCRRLWROXME-JAJWTYFOSA-N	303.233	-2.103	0	1	DAAF	
NCCCNCCCCNC(=O)C[C@@](O)(CC(=O)O)C(=O)O	85590468	JJVVKHQEFSESNM-CYBMUJFWSA-N	319.358	-1.498	0	1	DAAF	in-vitro
C[C@]1(O)C[C@H](O)[C@@]2(O)[C@]13CC(=O)OC[C@@]2(C)[C@@](C)(O)C(=O)C3	101554404	WBOZJIDVGOGODB-SVJDTZHWSA-N	314.334	-1.104	0	1	DAAF	
Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)C1(F)F	1857596819	XSXKATMUCWUUFZ-JBBNEOJLSA-N	301.253	-1.071	0	1	DAAF	
Cc1cn(C[C@H](O)[C@H](O)COCP(=O)(O)O)c(=O)[nH]c1=O	13558080	PLZVYAZGSPQHLF-JGVFFNPUSA-N	324.226	-2.281	0	1	DAAF	
NC1=NC(=S)[C@@H]2C=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)C2=N1	169319164	IKQIICJPFMJMHC-WIWHXQPGSA-N	300.315	-1.098	0	1	DAAF	
CC[C@@H](C)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1)C(=O)O	101023239	QGRVURZBAHWYQN-BPFHEKHFSA-N	305.327	-1.791	0	1	DAAF	
C[n+]1c(N)ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c1=O	103549611	SXDBYGVVLMSJDZ-LKEWCRSYSA-O	322.234	-1.987	0	1	DAAF	in-vitro
COc1cccc(CC(=O)NC[C@@H]2N[C@H](CO)[C@H](O)[C@@H]2O)c1	1772614311	RCMAJSODMLOSAW-MXYBEHONSA-N	310.350	-1.592	0	1	DAAF	
O=C(Cc1ccc(F)cc1F)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772650890	KAPAMXJQQFEKFX-UNJBNNCHSA-N	316.304	-1.322	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCOCC1	2356312106	YYOPZNAHYQUKHF-LNFKQOIKSA-N	310.372	-2.643	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)OC[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356610285	XSXQXHMPBBNYRD-GDDHMWEZSA-N	312.271	-4.758	0	1	DAAF	
NC[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O	3653408	FENFAHGXUBBCQN-YFKPBYRVSA-N	317.246	-1.530	0	1	DAAF	
CCCCCC(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	84556518	DTRSBAKMYXJWRV-FYGCWZCISA-N	322.354	-1.074	0	1	DAAF	
COC(=O)c1ccc(O[C@@H]2O[C@H](CN)[C@H](O)[C@H](O)[C@H]2O)cc1	198441934	UUWIRWFNQNHDLT-OIRVYTLQSA-N	313.306	-1.382	0	1	DAAF	biogenic
C[C@H](O)[C@H](C(=O)O)N(C[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O)N=O	263611724	XKGFBXMVLNFKCK-YKJCMVHCSA-N	310.259	-3.395	0	1	DAAF	
NC(=O)CN1C(=O)[C@@H]2CN(C(=O)c3cccnc3)CCN2C1=O	5434125	RTPDMQIEMBTUJV-JTQLQIEISA-N	317.305	-1.345	0	1	DAAF	biogenic
N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](N)C[C@H]1N	13507541	JGSMDVGTXBPWIM-AQDGKXAZSA-N	323.346	-5.082	0	1	DAAF	
O=C1C[C@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@@H]2O	90697291	JVCLQSJXGOABTC-OLNSGIQNSA-N	324.285	-1.199	0	1	DAAF	
CC(=O)N[C@@H]1CN(CCCCCCCN)[C@H](CO)[C@H](O)[C@@H]1O	62260422	QWZPVJYIJZQINK-TUVASFSCSA-N	317.430	-1.201	0	1	DAAF	
NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=S)nc1O	2356418288	DXTALIXGVSVUOM-RKBOWSCOSA-N	317.323	-2.043	0	1	DAAF	
C[C@@H](NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)C(=O)O	12504030	ZMQJQOKNTYQVHO-HTQZYQBOSA-N	303.315	-1.336	0	1	DAAF	in-vivo
CS(=O)(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	13673350	MDJUSGVWPPQCOJ-LKEWCRSYSA-N	305.312	-2.266	0	1	DAAF	
O=C(O)/C=C/c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	28707710	AYBJNFDVJBGTSD-NPVTYPGSSA-N	316.241	-1.777	0	1	DAAF	
O=C(NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O)NN1CCOCC1	28820224	KOQTWYHHZQAONC-KATARQTJSA-N	313.310	-1.062	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1O	40540487	MDJUSGVWPPQCOJ-BKPPORCPSA-N	305.312	-2.266	0	1	DAAF	
OCC1=C[C@@H](N[C@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	169327175	OCTNNXHKAOLDJL-GFULLKHYSA-N	321.326	-4.559	0	1	DAAF	
CN[C@@H]1[C@@H](OC)C[C@@H](N)[C@H](O[C@@H]2O[C@H](CN)CC[C@H]2N)[C@H]1O	238751406	LVWCJJGPEHPHJN-MCBBMSHZSA-N	318.418	-2.142	0	1	DAAF	
CCSc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	169324273	JEHCUANNJWAHJL-IOSLPCCCSA-N	313.339	-1.055	0	1	DAAF	
CC(=O)O[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	13308132	VMHCBARXJWMNTB-YWZCALJYSA-N	309.282	-1.409	0	1	DAAF	biogenic
CSc1nc2c(ncn2[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17191042	GBYNCABPYXTMHP-PERBPWGJSA-N	314.323	-1.547	0	1	DAAF	
NCC(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1	28131236	OTHKFYZAXOKXCD-UHFFFAOYSA-N	316.408	-1.174	0	1	DAAF	
Cc1cn([C@H]2CCN(C(=O)CP(=O)(O)O)C2)c(=O)[nH]c1=O	45366211	JFVJTQFNNUVXIS-QMMMGPOBSA-N	317.238	-1.204	0	1	DAAF	
O=Cc1cn([C@@H]2O[C@@H]3[C@H](O)C[C@@H](C(=O)O)O[C@@H]3[C@H]2O)c(=O)[nH]1	83921232	UUPCVEZRKOQLAH-XJHPQEAJSA-N	314.250	-2.150	0	1	DAAF	in-vitro
Nc1nc(Cl)c2nnn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1	5851009	OGDHXDCHRQQLSX-VLVWYGMNSA-N	300.706	-1.268	0	1	DAAF	
CC(=O)OC[C@H]1O[C@H](NS(N)(=O)=O)C=C[C@@H]1OC(C)=O	28826029	HHTMGBZKMBVDFX-AEJSXWLSSA-N	308.312	-1.445	0	1	DAAF	
COCc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49785748	ZJHNDQUUWCFZHG-SZAAMWCJSA-N	311.298	-1.834	0	1	DAAF	
CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)O	13558640	NGRPGJGKJMUGDM-XVKPBYJWSA-N	302.331	-2.079	0	1	DAAF	
CSc1nc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(N)c(=O)n1C	254209877	YHJJABWUPHGAQK-XKNDKXDVSA-N	318.355	-2.065	0	1	DAAF	
O=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356628167	ITSGGSZQQLOKQY-BJJPWKGXSA-N	314.290	-1.609	0	1	DAAF	
C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	13440672	WSWYMRLTJVKRCE-ZLUOBGJFSA-N	319.270	-2.663	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14503533	DIGNKQFJIIKEBA-PEBLQZBPSA-N	300.307	-1.249	0	1	DAAF	endogenous,in-man
CCO[C@H](CCCN)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	49802481	ABARHWNPHCKXLL-SKHOBSHOSA-N	309.315	-2.003	0	1	DAAF	
Nc1nc2[c-](c(=O)n1)N(O)[C@](O)([C@@H](O)[C@H](O)CO)[C@H](O)N2O	100205165	BICXQOSXIMHMIQ-MIILHMFSSA-N	320.238	-4.736	0	1	DAAF	in-vitro
N[C@H](CCCCNC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O	261499747	ZAWLGBRDVQURAK-CDPPZIPSSA-N	308.331	-3.040	0	1	DAAF	endogenous,in-man
NC(=O)CN1C(=O)[C@@H]2CN(C(=O)c3ccco3)CCN2C1=O	5415701	RXXFBZLYGHFXIY-QMMMGPOBSA-N	306.278	-1.147	0	1	DAAF	biogenic
OC[C@H](O)[C@H](O)Cc1cnc([C@@H](O)[C@@H](O)[C@@H](O)CO)cn1	14725865	FBDICDJCXVZLIP-IIRVCBMXSA-N	304.299	-3.519	0	1	DAAF	endogenous,in-man
NC[C@@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)C[C@H]1O	40747240	FSXMGFDJECXVNY-VQVTYTSYSA-N	306.116	-1.094	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)N(O)[C@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O	8551749	XWORXFNMQCQKKK-XLGRDXQRSA-N	321.246	-4.522	0	1	DAAF	endogenous,in-vitro
CC(=O)N[C@@H]1CN(CCCCCCCN)[C@@H](CO)[C@@H](O)[C@@H]1O	169686999	QWZPVJYIJZQINK-LXTVHRRPSA-N	317.430	-1.201	0	1	DAAF	
C[C@@H]1CN([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O	2356550461	PGRQANKWVMVANW-XUTVFYLZSA-N	324.226	-1.241	0	1	DAAF	
CC[C@@H]1CC[C@@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)N1	2356553865	NIFSXMTZZIQERU-LDIBXLSFSA-N	321.370	-2.306	0	1	DAAF	
CSc1nc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1	16953133	TZLFZCHHZJNLME-HFXAWCPLSA-N	304.328	-2.075	0	1	DAAF	
OC[C@]1(O)C[C@H](NC[C@H](O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	25994487	JXMMSBGBIKHJSP-RODWMJHOSA-N	313.350	-2.112	0	1	DAAF	
Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1	165996463	MNOBZZBOCIDPJZ-VZVSLXCLSA-N	309.282	-1.889	0	1	DAAF	
O=C1O[C@@H]2[C@H](CO)O[C@H](O)[C@@H](O)[C@]2(O)C1=Cc1ccc(O)cc1	2356601300	RCKKMKCAIVGNCD-SIJPQNPESA-N	324.285	-1.498	0	1	DAAF	
O=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	13514679	XWTGDGASXRARSP-BZNQNGANSA-N	300.263	-1.651	0	1	DAAF	
CC[C@@]1(C)COC(=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38781398	SOAJWCUGNRAYQI-KDHDBGAGSA-N	306.311	-1.855	0	1	DAAF	
NC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	49052045	SIZLYHVFGJCQJB-LZBJJOGQSA-N	310.270	-2.881	0	1	DAAF	
NCCCC[C@H](NC(=O)CCNC(=O)[C@H](N)CN)C(N)=O	95580664	CDCBXNRGYNGHAT-BDAKNGLRSA-N	302.379	-3.122	0	1	DAAF	
CC(=O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356546296	GXBCTYRBTGLIQW-XHJNMGKDSA-N	314.290	-1.227	0	1	DAAF	
C[C@H](O)[C@]12N[C@H](N)N[C@H](O)[C@@H]1[C@H](O)[C@](O)(CO)[C@H](O)[C@H]2O	2356831318	JODZOHVUFBBGBW-VSYBXCBISA-N	309.319	-5.705	0	1	DAAF	
Nc1nc(N)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1	4878672	KGNGTSCIQCLKEH-GCKQPFOASA-N	304.259	-3.887	0	1	DAAF	in-man
Cc1cn([C@H]2C[C@H](N)[C@@H](C(=O)NCC(=O)O)O2)c(=O)[nH]c1=O	17223652	LYQGRZZILQKUDK-OOZYFLPDSA-N	312.282	-2.339	0	1	DAAF	
N[C@@H](CCCCNCC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)O	50875540	BFSYFTQDGRDJNV-IANFPDNMSA-N	308.331	-3.198	0	1	DAAF	in-vitro
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@@H]2N[C@H]2[C@@H]1O	253648140	WKMVJSLNHCBTFR-IIRZGWOVSA-N	304.347	-4.463	0	1	DAAF	
N[C@H](C(=O)O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)O	1772586939	SGLABSMCQFZROL-DTWKUNHWSA-N	302.308	-1.029	0	1	DAAF	
N[C@H](C(=O)O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	1772602275	SHOWNKVGAYTRRR-JGVFFNPUSA-N	306.271	-1.031	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2O)[C@@H](O)[C@H](O)[C@H]1O	2356545516	ULNDBJQKEXZTSX-XHJNMGKDSA-N	316.306	-1.543	0	1	DAAF	
Cc1csc2c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c12	17259164	XAGOOXMHFHXUHD-ICQCTTRCSA-N	314.319	-1.329	0	1	DAAF	
Nc1nc(F)nc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1O	27302007	NZMAAWWKRRXRAJ-FJFJXFQQSA-N	301.303	-1.124	0	1	DAAF	
NC1=NC(=O)[C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=N1	84742525	MZWPBYBLCREJMM-SCLSFBCOSA-N	313.270	-3.682	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3c(O)nnnc32)[C@H](O)[C@H](O)[C@@H]1O	2356387869	KAGVZIJBPBOMSC-MEKORHTRSA-N	315.242	-3.395	0	1	DAAF	
OC[C@H]1O[C@H](OCCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356578082	DIGNKQFJIIKEBA-BJJPWKGXSA-N	300.307	-1.249	0	1	DAAF	
N[C@H](C(=O)O)[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O	2356716743	WVYFLDVKPMJGQZ-DSONUZEHSA-N	305.218	-2.881	0	1	DAAF	
O=C1NCC[C@@H]1NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O	13781307	LMAQTXYSZPLSEM-XVMARJQXSA-N	318.311	-2.328	0	1	DAAF	
O=c1nc(O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ccsc12	254136875	BXHVEARKNSUHAO-NBBQQVJHSA-N	300.292	-1.225	0	1	DAAF	
O=C(COc1ccccc1)N[C@H]1CN(c2c(O)c(=O)c2=O)C1=O	29338546	GODCZWNORDIILB-VIFPVBQESA-N	316.269	-1.101	0	1	DAAF	
Cc1cn([C@@H]2CN(CP(=O)(O)O)C[C@@H]2O)c(=O)[nH]c1=O	45370912	IEWVSQMDFYBJGG-SFYZADRCSA-N	305.227	-1.802	0	1	DAAF	
CO[C@H]1[C@@H](OCCN)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O	64634020	RGUBEKWKCQRYRN-ZMHPAJMFSA-N	320.386	-1.272	0	1	DAAF	in-vitro
O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	95636327	QYNRIDLOTGRNML-BSHWUWKKSA-N	312.271	-4.758	0	1	DAAF	in-vitro
O=C1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)=C1O	104361645	VMBZDIQDNQIPAL-KUAIJUKTSA-N	308.239	-2.944	0	1	DAAF	in-man
Cc1cn([C@H]2C[C@H](O)[C@@H](CNS(=O)(=O)O)O2)c(=O)[nH]c1=O	169314594	UGKOANNGPKNSNL-XLPZGREQSA-N	321.311	-2.114	0	1	DAAF	
NCc1cc(C(N)=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1	169330561	IXUAAMFBVJZDSB-ZBGLXGBJSA-N	302.287	-3.587	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@H]1O	14418146	VYDUJCCOUAACDH-PAXXAINBSA-N	308.298	-1.836	0	1	DAAF	
COC(=O)C[C@H](C[C@H](C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33832680	VYMPNVIBXBAUDP-PLHHSWMOSA-N	324.326	-2.495	0	1	DAAF	
CONc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O	71318647	VFUZDJKJVUBMLO-WHNOBIIHSA-N	311.298	-1.199	0	1	DAAF	
O=C1c2nccc3c2C[C@H]1N[C@@]31C(=O)O[C@H]([C@@H](O)CO)[C@H]1O	963289615	OQBBMUCXTXQUDJ-IQWLNEQQSA-N	306.274	-2.373	0	1	DAAF	
N=C(N)N[C@@H]1[C@H](O)[C@H](N)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O	8551724	RCHWKUFHKPKXKQ-LAUUNTNVSA-N	300.208	-4.260	0	1	DAAF	biogenic
COc1ccc(C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356581136	MKUSYNYOQWAPFA-MOWSAHLDSA-N	314.290	-1.348	0	1	DAAF	
NNc1nc(NN)nc(Nc2ccc(S(N)(=O)=O)cc2)n1	28470844	IMPLKSSTBODWDK-UHFFFAOYSA-N	311.331	-1.166	0	1	DAAF	
CC(C)=CCn1c(=O)ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	49792483	RBRJDLHUFFHQKI-JHEVNIALSA-N	312.322	-1.412	0	1	DAAF	
O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257527734	QYNRIDLOTGRNML-QXZMYABFSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
N=C(N)N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	13470208	KBXJTSXSIAEOJJ-QYYRPYCUSA-N	308.302	-2.489	0	1	DAAF	
Cc1nn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	13518240	JIPUKSRBXPZDPW-RRKCRQDMSA-N	323.198	-2.002	0	1	DAAF	in-vitro
Cc1cn(CCO[C@H](CO)CP(=O)(O)O)c(=O)[nH]c1=O	72175987	URPQCSVSLVBQDB-MRVPVSSYSA-N	308.227	-1.600	0	1	DAAF	
CN(C)/C=C/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	29127431	VYVLHUZUAMRULJ-PURYERGOSA-N	321.337	-1.030	0	1	DAAF	
N[C@H](CCCCNC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O)C(=O)O	261499750	ZAWLGBRDVQURAK-RWHSBRQSSA-N	308.331	-3.040	0	1	DAAF	endogenous,in-man
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H]3O[P@](=O)(O)O[C@H]32)n1	33814896	VZDBVOZGPMYRJF-AFCXAGJDSA-N	306.171	-1.849	0	1	DAAF	
COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O[C@@H](C)C(=O)N(C)C	653816499	WKZLTWBHFSRWDR-MUNZNRDXSA-N	315.326	-1.821	0	1	DAAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1C	2356411026	WTMGLHDWVJDFJD-XHJNMGKDSA-N	316.306	-1.112	0	1	DAAF	
OC[C@@H]1O[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	14886112	BUEBVQCTEJTADB-ZAAOVNBLSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
CC[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	27204008	GIXHONXOKCBPJL-BVTDWCPHSA-N	322.321	-1.236	0	1	DAAF	
CCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	33494526	ZJGJHHKPRTUHSO-FAYBLGNRSA-N	323.309	-1.019	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	87527670	BUEBVQCTEJTADB-FZKYERFNSA-N	312.271	-4.758	0	1	DAAF	in-vitro
COC(=O)C[C@@H](C[C@H](C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356520009	VYMPNVIBXBAUDP-HBMOOJHQSA-N	324.326	-2.495	0	1	DAAF	
C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	5493615	UQSFUQLWOVFBKX-NPIRLYGUSA-N	318.351	-1.427	0	1	DAAF	
NC/C=C\NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	101483248	ISECYUURRSIGAR-VHUVYBJJSA-N	321.341	-1.910	0	1	DAAF	
CN[C@@H]1[C@H](O)[C@@H](O)[C@H](N)[C@H](O[C@H]2O[C@@H](CN)CC[C@H]2N)[C@H]1O	238741194	ACNBTLJBXZMADP-ADTKGEDJSA-N	320.390	-3.826	0	1	DAAF	
CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3C[C@H](N)CN3C(=O)[C@H]12	2356856100	RXBGIFSGQMVRRY-DKIAZLNASA-N	312.395	-1.623	0	1	DAAF	
Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	5809526	WODABQYEPQRZOS-FSIIMWSLSA-N	324.186	-3.051	0	1	DAAF	
C[C@H]1O[C@@H](O)[C@@H](O[C@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	6468496	PBUKNNGDHZLXKG-OQPWMWTASA-N	322.266	-3.123	0	1	DAAF	in-man
Nc1ccccc1-c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1	49072031	CKJBPXQUHXBHIM-MBJXGIAVSA-N	322.321	-1.500	0	1	DAAF	
CCCNc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49110325	TXCCBDUBFNSONH-PPSWKLDYSA-N	324.341	-1.158	0	1	DAAF	
OC[C@H]1O[C@@H](CNCc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	96282377	CPRHGXPWSAFUOE-MEBFFEOJSA-N	301.314	-1.242	0	1	DAAF	
O=C1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)=C1O	104361641	VMBZDIQDNQIPAL-QVMVXJCKSA-N	308.239	-2.944	0	1	DAAF	in-man
O=C1Nc2ccccc2O[C@@H]1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356375145	SFAHCAMKUIRNCU-JIMTYQMOSA-N	311.290	-1.772	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)C[C@H]2O)c(=O)[nH]c1=O	13540762	NZONAJJJGMXZKE-LKEWCRSYSA-N	322.210	-1.397	0	1	DAAF	in-vitro
CCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13755471	NWTYDBOTPUVADO-WOUKDFQISA-N	324.341	-1.158	0	1	DAAF	
NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	27415596	DPZDEWLSXRKQCU-NBFDCZBZSA-N	311.273	-1.299	0	1	DAAF	
Nc1ccn([C@H]2CC[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	58638847	ZOFWVGAMLXMFAU-LKEWCRSYSA-N	321.226	-1.027	0	1	DAAF	in-vitro
COc1cc(=O)n(C)cc1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	2356412688	XWYOUQPUQIUTMW-KZZRWZIVSA-N	303.267	-2.470	0	1	DAAF	
O=C(O)/C=C/c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	12652115	FDZCPKBVFSOTDA-QPNFFZHTSA-N	314.250	-2.754	0	1	DAAF	
N=C(CNC=O)N[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	13532131	PMCOGCVKOAOZQM-JBBNEOJLSA-N	313.203	-3.145	0	1	DAAF	in-vitro,metabolite
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O)[C@@H]2O)[C@@H]2N[C@@H]2[C@@H]1O	27552141	WKMVJSLNHCBTFR-YOLKTULGSA-N	304.347	-4.463	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85909103	XEYDWXMYBFXGFT-RBQFQAMWSA-N	314.290	-1.508	0	1	DAAF	in-man
NCCCC[C@H](N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	100822074	HFIFPDNTHBGIPX-UXRPAEDSSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@@H](O)C=C[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356648396	YTUPGVNLNVATQP-NGIYIICCSA-N	316.306	-2.164	0	1	DAAF	
CSc1c(C(N)=O)c2c(=O)[nH]c(N)nc2n1C[C@H](O)CO	5890010	GYODIFZOPDQFLM-BYPYZUCNSA-N	313.339	-1.519	0	1	DAAF	
O=c1cc(NCCCO)c2nnn3c2n1[C@@H]1O[C@H](C3)[C@@H](O)[C@H]1O	28525846	SBCQCKRZQVTCCO-GDECHXLSSA-N	323.309	-1.980	0	1	DAAF	
N[C@@H](CCCCN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)C1=O)C(=O)O	94437896	ZRMPOBPOYIGDMF-AQWCXSTCSA-N	306.315	-2.834	0	1	DAAF	in-vitro,metabolite
CN(C)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28359080	MOIHLLGNDAAJQZ-HRHBAESBSA-N	309.326	-1.106	0	1	DAAF	
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N(C)C(=O)O)C(=O)O	58650806	PVOFHMJNZUCTDT-MXGCPANSSA-N	309.271	-2.107	0	1	DAAF	in-vitro
NC1=N[C@H](O)[C@H]2[C@@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO	169621213	CFMYXEVWODSLAX-NQKCJKFGSA-N	319.270	-5.520	0	1	DAAF	world
OC[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO	231139927	LKUUMZAPLBFPMK-RVIJTGEISA-N	314.287	-5.122	0	1	DAAF	
Cn1c(=N)ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c1=O	584905627	SXDBYGVVLMSJDZ-LKEWCRSYSA-N	321.226	-1.576	0	1	DAAF	in-vitro
CC1=CN2C(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H]2C[C@@H](O)CNC1=O	2356760788	NHYVSYNEKPUKHS-RCWTZXSCSA-N	309.322	-2.056	0	1	DAAF	
Nc1nc2c(ncn2C[C@H]2CO[C@@H](P(=O)(O)O)O2)c(=O)[nH]1	27108261	ZFJMCEGWBJYTOT-AJAUBTJJSA-N	317.198	-1.422	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO	68203661	SVILRGMXTMNWJP-XYLHZXCYSA-N	313.253	-1.917	0	1	DAAF	
NCCCC[C@H](N[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	86022088	HFIFPDNTHBGIPX-HDBWYCHPSA-N	322.314	-2.950	0	1	DAAF	in-man
C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@@H]1O[C@@]4([C@H](O)C(=O)O[C@@]34C)[C@H]2C1=O	96921439	AZFVQLLANVSKMZ-JLLLEQTPSA-N	324.285	-1.075	0	1	DAAF	
OCC1=C[C@H](N[C@@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	253638252	OCTNNXHKAOLDJL-RRJMDPNOSA-N	321.326	-4.559	0	1	DAAF	
COc1cc2c3c(c1)O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587456162	SBQWIPQIDPIOJW-XSXLEWDISA-N	310.302	-1.114	0	1	DAAF	
O=C1CN(C(=O)Cc2ccc3c(O)nc(O)nc3n2)CCN1	587557545	KEHXCPDESOXODL-UHFFFAOYSA-N	303.278	-1.063	0	1	DAAF	
NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356390172	SKIWWRXWLIRPOP-TYZAEGSRSA-N	313.306	-1.971	0	1	DAAF	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O1	2356777298	RRWMZCIDAQCAMD-HATUHQCHSA-N	310.354	-1.329	0	1	DAAF	
C[C@]1(O)[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)O[C@H](CO)[C@H]1O	28345768	JWXUVPMFIQHRJE-AEHGZURPSA-N	323.309	-1.886	0	1	DAAF	
CCC[C@@](C)(CO)CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356597191	XSMXMGXXNMLRBB-DHATWTDPSA-N	308.327	-1.306	0	1	DAAF	
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O	8681584	SQVRNKJHWKZAKO-CWJAVHARSA-N	309.271	-3.872	0	1	DAAF	
O=C1NNC(=O)[C@@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	58511268	MEKVVFMFHIEVED-WGWNHBQGSA-N	301.259	-4.192	0	1	DAAF	
O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(F)cc1	96282398	ZCXLABMKRLQZMM-OBPIAQAESA-N	315.297	-1.602	0	1	DAAF	
COc1ncnc2c(N[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)ncnc12	105474816	GJKFEQPZRZBOJH-CEEXSVCUSA-N	309.282	-1.721	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)C=C[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	137360346	ILKCZSIFTWFKAX-HEUMWBDUSA-N	308.283	-4.176	0	1	DAAF	
O=C1N=C(c2ccccc2)N[C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	1857547857	BCSCGCOVRJYILO-YNXVLUOKSA-N	308.290	-2.267	0	1	DAAF	
O=C(O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	14586174	PRBPGFIPERGSFI-DBKXEUONSA-N	314.290	-1.371	0	1	DAAF	endogenous,in-man
Nc1nc(N)c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17378235	KGNGTSCIQCLKEH-QEPFYSLZSA-N	304.259	-3.887	0	1	DAAF	endogenous,in-man
CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3[C@@H](N)CCN3C(=O)[C@H]12	2356847111	OTSXXRMGDABPHA-OEIWMXHLSA-N	312.395	-1.623	0	1	DAAF	
NS(=O)(=O)c1ccc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1	12410627	FGIKBEHQPSXRFZ-VLEAKVRGSA-N	304.324	-1.815	0	1	DAAF	
NC[C@H]1C[C@@H](O)[C@@H](N)[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)O1	33823843	NOBINJIDZDKGAE-QZNPSGCDSA-N	306.363	-4.086	0	1	DAAF	in-vitro
O=c1ccn([C@@H]2O[C@H](CN3CCOCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1	40393045	LZYQLCIKQTYBER-HJQYOEGKSA-N	313.310	-2.512	0	1	DAAF	
CO[C@@H]1O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)[C@](O)([C@@H](C)O)C[C@@H]1O	2356545283	HYNXXRKYDMBPFL-VBFQFBHJSA-N	310.343	-2.287	0	1	DAAF	
CN1CN([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2nc(O)nc(O)c21	2356786317	ZWRGMXWESDHQBQ-GAWUUDPSSA-N	300.271	-2.460	0	1	DAAF	
N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]1N	2356843531	NMTZMCPTENZRBY-CZJOGAOASA-N	324.330	-5.048	0	1	DAAF	
COC(=O)c1cn([C@@H]2[C@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1	40527565	BXGNCMNGDGUSTO-UFFKNHFXSA-N	319.339	-1.592	0	1	DAAF	
NC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	49793225	JYPFLOBSMUJIPQ-HCWSKCQFSA-N	322.115	-1.644	0	1	DAAF	
C[C@@H]1CN([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)C(=O)NC1=O	2356550458	PGRQANKWVMVANW-NGJRWZKOSA-N	324.226	-1.241	0	1	DAAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	26654240	WEPFJYPAGFIIKF-IQEPQDSISA-N	309.282	-1.409	0	1	DAAF	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238751420	FEVHTCAHSRXKCX-JHMRLJLESA-N	314.287	-5.735	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3nnnc(O)c32)[C@H](O)[C@H](O)[C@H]1O	2356325380	ONAOTWYINPONOS-BQNGILJCSA-N	315.242	-3.395	0	1	DAAF	
CC(=O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO	13436512	DMUSQTJZYXWEJL-BWZBUEFSSA-N	309.282	-1.087	0	1	DAAF	biogenic
CCOC(=O)c1c[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O	49049309	CNBMFBMZMUPIGR-BDNRQGISSA-N	316.266	-2.675	0	1	DAAF	
O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@@H]2c2cc3c(c(O)c21)OCCO3	1857560977	OKTKDIKXOONFJR-OSZKGUQKSA-N	323.301	-1.155	0	1	DAAF	
COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	59588126	SJBWDSQCMPAGHA-UJPOAAIJSA-N	302.279	-1.421	0	1	DAAF	biogenic,in-vitro
N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@H](CO)[C@H]1OP(=O)(O)O	105210760	MHEIPMMGYDKOAW-JBBNEOJLSA-N	305.183	-1.509	0	1	DAAF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	238760832	CBMZDPBVDFEWRY-SSJSODJDSA-N	310.299	-3.342	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2C=C[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356476490	DRHJKGSKCABSKP-HEUMWBDUSA-N	308.283	-4.176	0	1	DAAF	
O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356509493	QYNRIDLOTGRNML-VASFTTSQSA-N	312.271	-4.758	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@@H]([C@@H]2O)[C@@H]3O)[C@H]1O	95635529	JWMBOBQNPBCYER-AHBMTURSSA-N	324.282	-4.352	0	1	DAAF	in-vitro
NC[C@H]1O[C@H](O[C@@H]2C[C@H](CO)NCC[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	1857535426	YMCJMMJMVULZTO-KCUJPZLISA-N	320.390	-3.824	0	1	DAAF	
NCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356305123	AQKVISOBVPVACA-VXUPGSCNSA-N	313.306	-1.541	0	1	DAAF	
CNC(=O)CC[C@@H]1NC(=N)N2CCC(O)(O)[C@]23NC(=N)N[C@@H]13	2356854944	QXMJYKYEZDSECM-DCUMQYTISA-N	311.346	-3.002	0	1	DAAF	
N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]12	31439096	RFDMQLYQQYSJMZ-CCXZUQQUSA-N	305.183	-1.509	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@H](O)C[C@@H]1C(=O)N1CCN(C2=NCCCN2)CC1	40701103	CTRZMGSRYFRZRL-WUHRBBMRSA-N	324.429	-2.095	0	1	DAAF	
CC[C@@]1(C)COC(=O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356636735	SOAJWCUGNRAYQI-FRXCKYIMSA-N	306.311	-1.855	0	1	DAAF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(C(=N)N)ncnc21	33816090	HULDKANSDXIIHG-IRTQWQCRSA-N	308.298	-1.888	0	1	DAAF	
O=C(O)[C@H]1C[C@@H](O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O1	83921289	DZLSLQGZUPNZTP-ZGSHZZHUSA-N	314.250	-2.602	0	1	DAAF	in-vitro
NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)nc1O	2356418287	DXTALIXGVSVUOM-PJGXCUNHSA-N	317.323	-2.043	0	1	DAAF	
Cn1cnc2c1c(=O)n(CCCOP(=O)(O)O)c(=O)n2C	26648012	CODXXAXABTXZPN-UHFFFAOYSA-N	318.226	-1.067	0	1	DAAF	
NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	31343232	SIZLYHVFGJCQJB-BBBNYMBOSA-N	310.270	-2.881	0	1	DAAF	
NC(=O)[C@@]1(n2cc(C(=O)O)nn2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	45368496	POVBUCZXJQYCIZ-UTAYWCBXSA-N	318.242	-4.412	0	1	DAAF	
Nc1nc2c(ncn2C[C@H](O)COCP(=O)(O)O)c(=O)[nH]1	73219948	OGWFSFLFEFQHOH-YFKPBYRVSA-N	319.214	-1.786	0	1	DAAF	
O=c1[nH]c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2o1	95601930	CCVDKQKBWMYTLX-DVYMNCLGSA-N	313.262	-1.700	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2C[C@H]3C=CC4=C2[C@@H](N4)O3)[C@@H](O)[C@H](O)[C@H]1O	2356743645	SHXCRZBGPNESNC-XJOWXRPJSA-N	313.306	-2.286	0	1	DAAF	
OC[C@@]1(O)C[C@H](NC[C@H](O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	25994480	JXMMSBGBIKHJSP-LOVFCKMRSA-N	313.350	-2.112	0	1	DAAF	
NC[C@@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O	28021856	FSXMGFDJECXVNY-ACZMJKKPSA-N	306.116	-1.094	0	1	DAAF	
NC[C@@H]1O[C@H](OC2[C@H](O)[C@H](N)C[C@@H](N)[C@H]2O)[C@H](N)[C@H](O)[C@@H]1O	40747211	ZYIPIEMXJZJLOV-KYKNKMQPSA-N	322.362	-5.116	0	1	DAAF	
NC(=O)c1c(COC2=C(O)C(=O)O[C@@H]2[C@H](O)CO)no[n+]1[O-]	40429462	NPXIFCWHRFGHJW-CLZZGJSISA-N	317.210	-3.028	0	1	DAAF	
OC[C@H]1O[C@@H](c2nc(-c3ccc(O)cc3)no2)[C@H](O)[C@@H](O)[C@@H]1O	62178959	ZCXPCHPLVYGQJZ-RMPHRYRLSA-N	324.289	-1.043	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ccncc2)[C@@H]1O	2356287137	CSFOGLYALYASDT-SRVKXCTJSA-N	301.368	-1.151	0	1	DAAF	
CCC[C@H](NC(=O)[C@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O	6380862	KQMMELKFURFKHE-RKWMXMRGSA-N	315.326	-1.471	0	1	DAAF	
CCCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	13834672	TXCCBDUBFNSONH-WOUKDFQISA-N	324.341	-1.158	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	29341899	XASGHKUSSKNFGM-PXBUCIJWSA-N	321.127	-1.426	0	1	DAAF	
N[C@@](CCCCC(=O)O)(N[C@H](CC(=O)O)C(=O)O)C(=O)O	49066749	XALBHBRHKSYKPD-KBUNVGBDSA-N	306.271	-1.112	0	1	DAAF	
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@H]1O[C@](O)(OC[C@]2(C)[C@@]1(C)O)[C@@H]3O	197367608	FXSXIGSJZASIME-BGNNOPAUSA-N	316.350	-1.298	0	1	DAAF	
COC(=O)c1cn([C@@H]2[C@H](O)[C@H](CO)O[C@H](SC)[C@H]2O)nn1	261082483	BXGNCMNGDGUSTO-OKZKDYFGSA-N	319.339	-1.592	0	1	DAAF	
O=c1nc(O)ccn1[C@@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	2356369889	UNCDCHFDSMPFJG-BDVNFPICSA-N	310.155	-2.365	0	1	DAAF	
NC(=O)c1ncn2c(=O)n(CC(=O)N3CCOCC3)nnc12	139936292	MTIVRGAENVOHNQ-UHFFFAOYSA-N	307.270	-2.756	0	1	DAAF	
C[C@]12CO[C@@]3(O)O[C@H](C[C@@]4([C@H]3O)[C@@](C)(O)CC[C@]14O)[C@]2(C)O	238788802	HVHCDIWXQWEJOU-UZYVIOQGSA-N	316.350	-1.154	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@@H](NC=O)[C@@H](C)O	13439461	VJAUAEAYOSVQCI-GRCXLATNSA-N	320.298	-3.091	0	1	DAAF	biogenic
O=C(O)[C@@H](O)CCN[C@H](CCN1CC[C@@H]1C(=O)O)C(=O)O	14610452	CUZKLRTTYZOCSD-HLTSFMKQSA-N	304.299	-1.586	0	1	DAAF	endogenous,in-man
C[C@@H]1C[C@H](O)[C@]2(O)[C@]3(C)COC(=O)[C@@H]3[C@H]3C[C@@]12[C@@H](O)C(=O)O3	2356688343	WJDZTXWWVYSJRB-HUCHSDDTSA-N	312.318	-1.026	0	1	DAAF	
Nc1nc(Cl)c2nnn([C@H]3C[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	16953911	OGDHXDCHRQQLSX-GFKUXRSRSA-N	300.706	-1.268	0	1	DAAF	
NCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O	28571492	NEMPLRJUKFPLSV-IUCAKERBSA-N	315.326	-1.240	0	1	DAAF	in-vivo
NCCCNCCCCN(CCCN)c1nc(N)nc(N)n1	27887171	HXWBWFUZBCWAGT-UHFFFAOYSA-N	311.438	-1.090	0	1	DAAF	
CCNc1nc2c(N)ncnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49054938	FHXATHZJDXWJNU-FCKMSMMTSA-N	310.314	-1.548	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)O[C@@H](CO)[C@@H](O)[C@@H]1O	3870081	FZLJPEPAYPUMMR-TVNFTVLESA-N	301.188	-2.961	0	1	DAAF	in-vitro,metabolite
CNCc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(S)nc1=O	3869316	HXVKEKIORVUWDR-OKJYPTKPSA-N	303.340	-2.137	0	1	DAAF	in-vitro
OC[C@H]1O[C@@H](O[C@@H]2CNC[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	6185720	BEXVSXHKIARRKH-FYKVHUBJSA-N	309.315	-4.256	0	1	DAAF	in-vitro
C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	39830447	AFNJAQVMTIQTCB-DLOVCJGASA-N	323.349	-1.377	0	1	DAAF	
CNc1nc(C(=N)N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	70460347	NLKPPHOTIAKVAY-AWVSEGNVSA-N	323.313	-2.236	0	1	DAAF	
CC(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	71319231	DCCJHZKQNIFNNA-RGDJUOJXSA-N	313.306	-1.176	0	1	DAAF	
NC1=N[C@H]2O[C@@H](C(=O)O)[C@]3(N1)[C@@H](O)[C@@H](O)[C@](O)(CO)[C@H](O)[C@H]23	223487805	MWPMJZZQPDXVJT-JTUKEBEQSA-N	319.270	-5.112	0	1	DAAF	
O=C1C[C@@H]2C=C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]2O1	2356497727	XKKLQZHEFFXJAK-DCUHILSESA-N	316.306	-1.937	0	1	DAAF	
NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	12405551	XZUQLQNOMFGRFJ-FLNNQWSLSA-N	323.313	-2.897	0	1	DAAF	in-vitro
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=N)n(N)[nH]c(=O)c21	102905739	UATAXZFEGUYBRK-HHXMPLFPSA-N	312.286	-3.279	0	1	DAAF	
O=C(O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356748092	UDDPEWPRKBWBMA-JJKYCLHCSA-N	314.246	-1.559	0	1	DAAF	
C[C@H](NC(=O)[C@@H](N)CC[P@](C)(=O)O)C(=O)N[C@H](C)C(=O)O	11592507	GINJFDRNADDBIN-RNJXMRFFSA-N	323.286	-1.302	0	1	DAAF	in-vitro
NCCCNCCCCNCCCNC(=O)[C@@H](N)CC(N)=O	13864552	SIQBEKGDCCDZSZ-LBPRGKRZSA-N	316.450	-1.996	0	1	DAAF	
N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@@]3(O)CO	31476210	CFMYXEVWODSLAX-BWPPGMJESA-N	319.270	-5.310	0	1	DAAF	
CC[C@H](O)c1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1	49072125	RMIYJQYCYMISTI-KTWSDMTRSA-N	303.315	-1.825	0	1	DAAF	
O=c1ccc2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc2o1	85876228	UMXDJWMIEHQSHF-YADOHIMWSA-N	324.285	-1.028	0	1	DAAF	in-man
NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCC(=O)N1	196062720	PYOBJLQMKFXYAC-CIUDSAMLSA-N	312.326	-2.782	0	1	DAAF	
C[C@@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	39797471	NIZKGBJVCMRDKO-KCJUWKMLSA-N	309.322	-1.033	0	1	DAAF	
CC(C)C[C@@H](NC(=O)[C@H](CC(=N)O)NC(=O)CN)C(=O)O	39818922	JVWPPCWUDRJGAE-JGVFFNPUSA-N	302.331	-1.029	0	1	DAAF	endogenous,in-man
O=c1[nH]cnc2c1ncn2CCO[C@@H](CO)CP(=O)(O)O	72175642	NQACUYLBHCGRGS-ZETCQYMHSA-N	318.226	-1.325	0	1	DAAF	
CSCC[C@H](NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	95619744	KEGDHFMPWJTRFP-VPWVSVFPSA-N	311.356	-2.416	0	1	DAAF	endogenous,in-man
N=C(N)NCCC[C@H](N)[C@H](O)C[n+]1ccc(CC(=O)O)cc1	98208670	IANDEMWLHCVUSG-NWDGAFQWSA-O	310.378	-1.447	0	1	DAAF	in-vitro
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356528054	NTQWZXRSBBGWFC-BQNSFHHGSA-N	312.271	-4.758	0	1	DAAF	
O=c1cnc2c(O)nc(O)nc2n1C[C@H](O)[C@H](O)[C@@H](O)CO	2356673462	IZHUKSHKRISQGL-YQJDLUKNSA-N	314.254	-3.327	0	1	DAAF	
C[C@H]1O[C@@H](n2cnc3c([S@@](N)=O)nc(N)nc32)[C@H](O)[C@@H]1O	49112516	WRTXNEGYBLKACV-NLBKYYCYSA-N	314.327	-1.971	0	1	DAAF	
OC[C@@]1(O)C[C@H](NC[C@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	96922730	JXMMSBGBIKHJSP-UQGHGMQMSA-N	313.350	-2.112	0	1	DAAF	
OC[C@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356413028	KMIKSOYDDIZGBV-TXQHUGLNSA-N	312.271	-4.758	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ccsc12	5537231	BXHVEARKNSUHAO-HEZDBXPZSA-N	300.292	-1.637	0	1	DAAF	
C[C@@H](O)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27641145	NKLFJHRPBXXAIE-HZGVNTEJSA-N	302.308	-1.102	0	1	DAAF	
O=C(CO)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1O	2356604724	FDONZIZJWIPGCO-WXPLXORSSA-N	307.255	-4.094	0	1	DAAF	
Cc1cn(CO[C@@H](CP(=O)(O)O)[C@H](C)O)c(=O)[nH]c1=O	33493269	VMIBMPHRTBUFKV-YUMQZZPRSA-N	308.227	-1.254	0	1	DAAF	
C[C@@H]1O[C@H](O)C[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356499133	UIPSXNOAHVTGSV-SHWKLKKOSA-N	310.299	-3.340	0	1	DAAF	
C[C@@H]1O[C@@H](O)C[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356499134	UIPSXNOAHVTGSV-SNFDUSJGSA-N	310.299	-3.340	0	1	DAAF	
O=C1C[C@@H](c2ccc(O)cc2)[C@]2(O1)C(=O)O[C@@H]([C@@H](O)CO)[C@@H]2O	169540071	JVCLQSJXGOABTC-KVUDVHCYSA-N	324.285	-1.199	0	1	DAAF	
OC[C@H]1O[C@@H](On2cnc(-c3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	1911572926	GIOQNZRMRRFVBC-QMIVOQANSA-N	322.317	-1.221	0	1	DAAF	
Cc1csc2c(=O)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c12	5504182	XAGOOXMHFHXUHD-IZCITBFLSA-N	314.319	-1.329	0	1	DAAF	
NCCCNCCN(CCNCCCN)CCNCCCN	224609743	LACRWQGZEANYTF-UHFFFAOYSA-N	317.526	-1.896	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCOCC1	2356312109	YYOPZNAHYQUKHF-ZRUFSTJUSA-N	310.372	-2.643	0	1	DAAF	
OC[C@@H]1O[C@](O)(O[C@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	2356331052	XHEUIFGYKWNZGE-ZJJIEKDWSA-N	302.279	-2.186	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H]3CO[C@@H]([C@H]3O)[C@@H]2O)[C@H]1O	2356420677	JWMBOBQNPBCYER-SVOVTHDFSA-N	324.282	-4.352	0	1	DAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NC2CC2)[C@@H](O)[C@@H]1O	3871041	MYNRELUCFAQMFC-YDEXJTGXSA-N	320.309	-1.694	0	1	DAAF	
O=C(O)CC[C@H](NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O	14586467	LOSIPCYWORXTAW-MOUGRGQZSA-N	311.287	-3.670	0	1	DAAF	biogenic
NC(=O)Cc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1F	40951214	LZUNZKKIEPFTQF-XYHAGOFUSA-N	302.258	-2.373	0	1	DAAF	
NC1=NC(=S)[C@H]2C=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)C2=N1	169319167	IKQIICJPFMJMHC-CMXUBSHPSA-N	300.315	-1.098	0	1	DAAF	
COc1nc(N)c(N[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c(=O)n1C	263605092	PGVODIOYTVZUKM-PVGIZZKFSA-N	302.287	-2.778	0	1	DAAF	
Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CN)[C@H](O)[C@H]3O2)cn1	2356306941	UTQVKWCZFDBTFN-ZCURGHERSA-N	310.354	-1.329	0	1	DAAF	
OC[C@@H]1O[C@]2(CO[C@]3(CO2)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1O	2356737559	DKOQIDXJOZQKIG-ORQQRMGGSA-N	324.282	-4.348	0	1	DAAF	
N=C(N)C=CNC(=O)c1cc(NC(=O)[C@@H]2C[C@@H](O)C(=N)N2)c[nH]1	2356738149	AFDQPSWDNPFMNH-DTWKUNHWSA-N	319.325	-1.167	0	1	DAAF	
O=c1[nH]cc([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1	53684132	MOBMOJGXNHLLIR-YTLHQDLWSA-N	324.182	-2.666	0	1	DAAF	in-vivo
CC(=O)OC[C@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O	85893943	LFSNZQYOCQSGEL-WTPMCQDGSA-N	306.267	-1.509	0	1	DAAF	in-man
COC(=O)C[C@H](C[C@H](C)O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356542974	HIXHJQYDTOCADR-AFCMSVPZSA-N	308.327	-2.221	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	4097372	CKIPPJHUIHDREQ-IIDHWMPPSA-N	312.271	-4.758	0	1	DAAF	in-vitro
CC(=O)N[C@H]1[C@@H](CO)O[C@@H](c2nc(C(N)=O)cs2)[C@@H]1O	40753397	FJUCDRWGPMQXKK-BZNPZCIMSA-N	301.324	-1.460	0	1	DAAF	
NC(=O)OC[C@@H]1c2c(O)cc(CO)cc2N2C[C@@H]3N[C@H]3[C@]1(O)O2	100304216	WUQJQATXUALTBZ-JIANEHIISA-N	323.305	-1.142	0	1	DAAF	in-vitro
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O	29410927	FYBIHTIDCZIHLB-SDCKUUTBSA-N	309.282	-1.404	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H](O)[C@@H]1CN2C(=O)C[C@@H]2O1	13399464	KGXPMPMWKPHJBD-BOWXYFCWSA-N	315.326	-2.143	0	1	DAAF	biogenic
OC[C@]1(O)C[C@H](NC/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	25992424	ONPHRCLQNNGLIT-AVCFXNEGSA-N	309.362	-1.132	0	1	DAAF	
O=C(O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1O	2356285721	IXVVXKRKCLJCKA-JJKYCLHCSA-N	314.246	-1.559	0	1	DAAF	
NC(=O)CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	14920119	BLGGLLGDRXGJJC-LKEWCRSYSA-N	308.298	-1.636	0	1	DAAF	in-vitro
O=C(NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2)NN1CCOCC1	28820227	KOQTWYHHZQAONC-UTINFBMNSA-N	313.310	-1.062	0	1	DAAF	
N=C(N)NCCCC(=O)N1CCC[C@@H]1C(=O)NCCC(=O)O	28890558	YQCSTHXOFOEQEB-SECBINFHSA-N	313.358	-1.168	0	1	DAAF	
COc1cc(CO)ccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257541494	SIMPNXWTAVEOTO-PDWCTOEPSA-N	316.306	-1.634	0	1	DAAF	endogenous,in-man
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	27087105	NJRVVFURCKKXOD-FDBSGGBOSA-N	323.298	-3.218	0	1	DAAF	
OC[C@@]12OCC(Nc3ccccc3)=N[C@@H]1[C@@](O)(CO)[C@H](O)[C@@H]2O	40689068	VCQTVMUCIZQHEV-KHMAMNHCSA-N	324.333	-1.914	0	1	DAAF	
OC[C@@H](OS(O)(O)O)[C@@H](O)CN1C[C@H](O)[C@H](O)[C@H]1CO	103543018	YWOSRVQDYDWMAB-QMGXLNLGSA-N	319.332	-2.738	0	1	DAAF	in-vitro
CCCCOC(=O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	231935936	YUPCLHHTUNDMAN-FLQOIERUSA-N	322.354	-1.075	0	1	DAAF	
C[C@H]1C[C@@H]2O[C@]34CO[C@](O)(C1=O)[C@@]2(CO)[C@]3(C)C[C@@H](O)[C@@H]4O	238734732	TYSOJSRFFIKNBS-HREMKSTLSA-N	314.334	-1.438	0	1	DAAF	
C[C@H](O)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356765037	JUGNSCDMIZVJCB-UHNDWXMBSA-N	300.307	-1.081	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356531096	PJZDEFWGKUGLDC-DSFKMALLSA-N	324.282	-4.352	0	1	DAAF	
COc1cc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)oc(=O)c1	2356584672	OQVZJGGNKYGQLT-GCJRFFTHSA-N	318.278	-2.035	0	1	DAAF	
CNC(=O)[C@]12CO[C@H]([C@@H]1O)[C@H](n1cnc3c(N)ncnc31)O2	28864939	VBVGJRLHEBKTMG-OWMSVYEGSA-N	306.282	-1.818	0	1	DAAF	
Cn1c(=O)n(C)c(=O)n(CCS(=O)(=O)CC(N)=O)c1=O	84704393	ZQCYNMPQYODXQF-UHFFFAOYSA-N	306.300	-3.854	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	238744718	MXFNFDZCYXYDOE-ACFJXDMTSA-N	312.271	-4.758	0	1	DAAF	
COC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356473057	RDPGEODUWQEQAR-GHMOJZLGSA-N	314.290	-1.348	0	1	DAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	26154932	KDBVWKDXPUPPKQ-SHYZEUOFSA-N	308.183	-1.440	0	1	DAAF	
N=C(N)NCCC[C@@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)O	33977438	OPINTGHFESTVAX-RNFRBKRXSA-N	302.335	-2.588	0	1	DAAF	endogenous,in-man
CCCNc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49110511	DJQCWAIKNBULJG-PPSWKLDYSA-N	324.341	-1.158	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CCN[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	238778645	SBRQYNWRPMAGGE-FHYGNIIHSA-N	309.315	-4.113	0	1	DAAF	
COc1cc(=O)n(C)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356843088	NBUZNNRKEINXIX-YBPUZQHNSA-N	317.294	-2.427	0	1	DAAF	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@@](C)=O	5351475	GVKNNGSGOIYHSQ-KVPJXDCXSA-N	315.351	-1.760	0	1	DAAF	
NC(=O)c1c(CN[C@@H](c2c[nH]cn2)C2CCNCC2)no[n+]1[O-]	40394154	LJHQLIXTGDQEIG-LLVKDONJSA-N	321.341	-1.040	0	1	DAAF	
N=C(N)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49785502	CMXCVCOPPKFMKR-KQYNXXCUSA-N	308.302	-2.489	0	1	DAAF	in-vitro,metabolite
CC=C[S@](=O)C[C@H](NC=C1OC[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O	2356846715	OQAFURZDHYCZMF-MKMOOVKLSA-N	321.351	-1.734	0	1	DAAF	
COC1=C(NCCO)C[C@](O)(CO)C[C@H]1N(C)CC(=O)O	2356831243	JNIOOCVVWFSPKT-ZWNOBZJWSA-N	304.343	-1.672	0	1	DAAF	
NC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	12354837	OBZJZDHRXBKKTJ-HBXVMFDYSA-N	309.282	-2.276	0	1	DAAF	
N[C@@H](CCCCNC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	95619236	ZAWLGBRDVQURAK-LIJGXYGRSA-N	308.331	-3.040	0	1	DAAF	endogenous,in-man
O[C@H]1[C@@H](N[C@H]2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H](O)[C@H](O)[C@H]1O	299830346	IIWPHLCPSYLIHC-LMOQYUSOSA-N	309.315	-4.992	0	1	DAAF	
CO[C@@H]1C[C@H](O)O[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356598348	NBMBWTIUOJARSX-IUUBVADWSA-N	324.326	-2.686	0	1	DAAF	
Cc1nc2n(C)c3[nH]cnc3c(=O)n2c1C[C@@H](O)[C@@H](N)C(=O)O	14884826	YINRDGUEQYDEDR-HTQZYQBOSA-N	320.309	-1.467	0	1	DAAF	biogenic
N[C@H](C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O)[C@@H]1CCCN1	49113062	HLLKPHMFUJARJP-LAEOZQHASA-N	312.326	-2.216	0	1	DAAF	
CC(=O)O[C@H](CO)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	169629226	UQFHSOUHIWOASC-RQJHMYQMSA-N	301.188	-1.544	0	1	DAAF	
OC[C@H]1NCC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356386878	ZFBSYXPXCAAPOU-ALURDMBKSA-N	309.315	-4.113	0	1	DAAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356535350	WSFQKSIBZODGPB-DKCNOQQISA-N	314.342	-1.913	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O	1532590	SQVRNKJHWKZAKO-DTJAAUDXSA-N	309.271	-3.872	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](CO)O[C@@H](c2nc(C(N)=O)cs2)[C@@H]1O	26842822	FJUCDRWGPMQXKK-FNCVBFRFSA-N	301.324	-1.460	0	1	DAAF	
COC(=O)c1cn([C@@H]2[C@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1	28107861	BXGNCMNGDGUSTO-VCMDJLOCSA-N	319.339	-1.592	0	1	DAAF	
O=Nn1c(=O)c2c(=O)[nH]cnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48995375	OTUSHLHKBDDDST-VITAEQTISA-N	313.226	-2.973	0	1	DAAF	
NC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	71758446	VPRLICVDSGMIKO-ZSAGQLGGSA-N	310.303	-4.269	0	1	DAAF	in-vitro
C[C@@H]1O[C@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	257509669	PBUKNNGDHZLXKG-QDQZOIIZSA-N	322.266	-3.123	0	1	DAAF	endogenous,in-man
Cc1cc(CCO)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356751763	MMGAVCFAFFQDCQ-SEBNEYGDSA-N	314.334	-1.291	0	1	DAAF	
C[C@H](N)C(=O)N[C@@H](CCn1cnc2c(N)ncnc21)C(=O)O	13368760	CXQBUSHAZPWJIG-BQBZGAKWSA-N	307.314	-1.285	0	1	DAAF	biogenic
Nc1nc(=O)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	13527269	PQXXNVVBWVRCCL-QQGNDTSESA-N	311.254	-3.327	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCCCC1	2356859433	SUOKKTVXNVSJOV-QCNOEVLYSA-N	308.400	-1.489	0	1	DAAF	
O=c1[nH]c2c(O)nc(=O)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	14687091	MFGPUMDDJCTHOI-WCHFOYDZSA-N	300.227	-3.270	0	1	DAAF	endogenous,in-man
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	14886120	BUEBVQCTEJTADB-IIFTWQOUSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	18128910	LOSRKKCSRWGBII-JTFADIMSSA-N	310.266	-2.565	0	1	DAAF	
COC(F)(F)Cc1nn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27892030	AOZKTLVSDRBXSH-BWZBUEFSSA-N	323.252	-1.646	0	1	DAAF	
CC(=O)NN1C(=O)N[C@@]2(O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O	12503952	MAHIOGAAEAWGLR-BHBZPANOSA-N	305.243	-4.241	0	1	DAAF	
N[C@H]1C[C@@H](n2cc(Br)c(=O)[nH]c2=O)O[C@@H]1CO	27997248	WZVDOANMUPJDJO-XVMARJQXSA-N	306.116	-1.094	0	1	DAAF	
Nc1nc2[c-](c(=O)n1)N(O)[C@](O)([C@H](O)[C@H](O)CO)[C@H](O)N2O	100205170	BICXQOSXIMHMIQ-VMJWPMROSA-N	320.238	-4.736	0	1	DAAF	in-vitro
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCCCC1	2356859432	SUOKKTVXNVSJOV-IRCOFANPSA-N	308.400	-1.489	0	1	DAAF	
N[C@@H](CN1CC(=O)CC[C@H]1C(=O)O)C(=S)NCC(=O)O	22924200	AWUZUPCVMWGRIB-YUMQZZPRSA-N	303.340	-1.567	0	1	DAAF	
Cc1cn(CO[C@@H](CP(=O)(O)O)[C@@H](O)CO)c(=O)[nH]c1=O	33496020	AKTOMHJHOYJVRE-YUMQZZPRSA-N	324.226	-2.281	0	1	DAAF	
OC[C@H]1NCC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356412520	SBRQYNWRPMAGGE-PZDKMWODSA-N	309.315	-4.113	0	1	DAAF	
N[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	22923898	XFTWUNOVBCHBJR-ZLUOBGJFSA-N	307.259	-3.041	0	1	DAAF	endogenous,in-man
COc1cccc(CCC(=O)NC[C@@H]2N[C@H](CO)[C@H](O)[C@@H]2O)c1	1772604212	LSOLKJRKNUDSGQ-XNISGKROSA-N	324.377	-1.202	0	1	DAAF	
O=C(Cc1ccc(O)cc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356414430	WBCJLLACAHOLSS-KYLSFTOHSA-N	313.306	-2.149	0	1	DAAF	
CSc1nc(N)nc2c1nnn2[C@H]1C[C@H](CO)[C@@H](O)[C@@H]1O	17105346	FYUBOHSLQPXGKZ-IXROVEORSA-N	312.355	-1.200	0	1	DAAF	
CC=C[C@H](O)[C@H](O)C=CC(=O)OC[C@H](CO)[C@H](O)C(=O)OC	2356443530	OOPWNLISSIKRHD-KQXIARHKSA-N	318.322	-1.474	0	1	DAAF	
O=C(Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	2356582309	DYXTYVPJBXFSMA-DBTFEGCXSA-N	314.290	-2.335	0	1	DAAF	
CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1	6025	XDTHNROWHAAVPJ-UHFFFAOYSA-N	301.372	-1.103	0	1	DAAF	in-vivo
C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)NCCCCCCO	29564470	AEFAYIFOMAOZEA-WDEREUQCSA-N	316.402	-1.247	0	1	DAAF	
NC(=O)c1ncn([C@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1	49017052	XNONLXYJUOPNLN-DJSMDIAISA-N	323.287	-3.784	0	1	DAAF	
NC1=NC(=O)[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=N1	84742521	MZWPBYBLCREJMM-FFJUEAMKSA-N	313.270	-3.682	0	1	DAAF	
C[C@]1(O)CC[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@]2(C)COC(=O)[C@@H]3O	136409866	LTHWAIHQURJBOI-SVJDTZHWSA-N	314.334	-1.104	0	1	DAAF	
COC[C@H]([C@H](O)[C@@H](O)C(=O)NCC[C@@H](C)C(=O)O)N(C)C	2356721473	FZGZSMWACJEAKR-CHWFTXMASA-N	306.359	-1.488	0	1	DAAF	
CO[C@@]1(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)C(O)O)O1	27100388	JSXYZQKZYUBJRY-GPPXWSAVSA-N	309.271	-3.260	0	1	DAAF	
O[C@H]1[C@H](O)[C@@H](O)[C@H]2OC[C@@]1(O)N2C(=S)Nc1ccccc1	101440884	QWFDQHYMIOOCHP-HMUNZLOLSA-N	312.347	-1.173	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@H](n2cc(C)c(O)nc2=O)[C@H]1O	254093041	LQORNWXDTZHUCA-UTINFBMNSA-N	316.310	-1.462	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@H](n2cc(C)c(O)nc2=O)[C@@H]1O	254093043	LQORNWXDTZHUCA-XFWSIPNHSA-N	316.310	-1.462	0	1	DAAF	
OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	4097000	ILRCGYURZSFMEG-RGDJUOJXSA-N	300.307	-1.249	0	3	DAAF	biogenic,in-vitro
C[C@H]1O[C@@H](n2cc(C(=N)NO)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	39026400	NETNJKPYUWVKEN-BFAGERDPSA-N	309.282	-1.332	0	1	DAAF	
O=C(O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	86025747	PRBPGFIPERGSFI-QVPYPLDMSA-N	314.290	-1.371	0	1	DAAF	in-man
CC(C)[C@@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356474218	JAGLEOBXISHNNM-GMSGAONNSA-N	300.315	-2.303	0	1	DAAF	
OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356535409	YNHLBDYXAQJXAN-OBZRRURRSA-N	312.271	-4.758	0	1	DAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O	16052124	YLPQAZPIFSHMAY-FLNNQWSLSA-N	324.297	-2.864	0	1	DAAF	in-vitro
O=c1ccn([C@@H]2O[C@@H](CN3CCCCC3)[C@H](O)[C@H]2O)c(=O)[nH]1	58639054	PJCAMYRNNJAIMT-FTYKPCCVSA-N	311.338	-1.358	0	1	DAAF	in-vitro
CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)NO)C=C[C@@H]1OC(C)=O	299818650	AABRCNRVOVLRHF-IVZWLZJFSA-N	324.311	-1.425	0	1	DAAF	
C/C=C/[C@H](O)[C@H](O)/C=C/C(=O)OC[C@@H](CO)[C@H](O)C(=O)OC	14611274	OOPWNLISSIKRHD-POTWCRINSA-N	318.322	-1.474	0	1	DAAF	in-vitro
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O	48998304	FYBIHTIDCZIHLB-MCHASIABSA-N	309.282	-1.404	0	1	DAAF	
COC(=O)Cn1c(=O)c(NC(=O)CN)c2n(c1=O)[C@H](C)CN2	82212426	JEOQXMDXNIHQLE-ZCFIWIBFSA-N	311.298	-1.933	0	1	DAAF	
CC=C[C@H](O)[C@H](O)C=CC(=O)OC[C@H](CO)[C@@H](O)C(=O)OC	2356443532	OOPWNLISSIKRHD-MEWQQHAOSA-N	318.322	-1.474	0	1	DAAF	
Nc1nc([S@](N)=O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	34337665	DCJWWWXRECZCFZ-FQWJKQOVSA-N	314.327	-1.970	0	1	DAAF	
O=c1nc(NO)ccn1[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1	36175572	YKOWBJJOJNGCAD-GKROBHDKSA-N	323.198	-1.198	0	1	DAAF	
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Br	49017942	PUCNHFYKHYPSKY-UZRKRJFESA-N	321.127	-1.196	0	1	DAAF	
Cc1cn(CCO[C@@H](CO)CP(=O)(O)O)c(=O)[nH]c1=O	72175986	URPQCSVSLVBQDB-QMMMGPOBSA-N	308.227	-1.600	0	1	DAAF	
O=C(N[C@H](CO)c1ccccc1)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	653764446	IYMUMDCYXWICIG-VXUPGSCNSA-N	313.306	-2.362	0	1	DAAF	
OC[C@@H]1O[C@@H](n2cnc3c(O)nc(Cl)nc32)[C@@H](O)[C@@H]1O	8830744	NDSPCQCIHGSYAS-FULWYAMNSA-N	302.674	-1.203	0	1	DAAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O	13493057	NTQYWAFBAOISIM-FLNNQWSLSA-N	308.298	-1.767	0	1	DAAF	
C=CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	33993175	AZDGKMAJTNBEJF-BVKYVCSXSA-N	321.282	-3.706	0	1	DAAF	
Cc1oncc1S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	1857534396	NIUVWGWOQSKTSO-CNYIRLTGSA-N	322.339	-1.869	0	1	DAAF	
CC(C)[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1	36386752	PKPGSRNZWKNBLK-AAEUAGOBSA-N	323.401	-1.218	0	3	DAAF	
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	13539301	RTNBXJBOAIDPME-CDGOZMSNSA-N	318.171	-3.417	0	1	DAAF	biogenic
CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(N)=O)[C@H]1O	13686322	AIQSHRQSCKWHCF-HUKYDQBMSA-N	323.313	-1.845	0	1	DAAF	
C[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	27204018	MRSNQSBRIDAVKH-GWZDLIOLSA-N	308.294	-1.626	0	1	DAAF	
COC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H](N)CC(=O)O	27998209	CRGHGVHNJHXXFZ-UWVGGRQHSA-N	317.342	-1.247	0	1	DAAF	
O=c1ccoc(CO)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356385725	WIXHNHDLCMYIIY-DWKZHPFESA-N	304.251	-2.689	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@@H](O)C=C[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356648395	YTUPGVNLNVATQP-IQBUKVNMSA-N	316.306	-2.164	0	1	DAAF	
Cn1nc(N)c2nn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23	49020379	QQTLSGPMECXWPS-LKBRSXORSA-N	321.297	-2.093	0	1	DAAF	
NS(=O)(=O)c1cccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12	586893606	VZPXFTWAXWYGER-YUMQZZPRSA-N	301.280	-1.311	0	1	DAAF	
CCC[C@](C)(CO)CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356597190	XSMXMGXXNMLRBB-COWZEHKDSA-N	308.327	-1.306	0	1	DAAF	
O=C1N[C@H](O)C=CN1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1	5850864	ILSIYJVILUIVPM-LXGUWJNJSA-N	310.199	-1.571	0	1	DAAF	in-vivo
OC[C@H]1O[C@@H](n2cc(Cc3ccccc3)nn2)[C@H](O)[C@@H](O)[C@H]1O	49112827	NWDHXKYGKUAUCM-GZBLMMOJSA-N	321.333	-1.159	0	1	DAAF	
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@@]1(O)O[C@H](OC[C@]2(C)[C@@]1(C)O)[C@@H]3O	95912005	DKGBXLFQVHZUEF-KSKSHXNCSA-N	316.350	-1.298	0	1	DAAF	biogenic,in-vitro
COc1nc(O)c(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)n1	254129598	VSJOLCXIFHQZRD-KPCPHYELSA-N	318.286	-3.015	0	3	DAAF	
OCC1=C[C@@H](N[C@@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	34345270	OCTNNXHKAOLDJL-OWRDXKPKSA-N	321.326	-4.559	0	1	DAAF	in-vitro
O=c1c(Br)c(O)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49785511	DHCIUZREHMMXFW-UZRKRJFESA-N	322.111	-1.072	0	1	DAAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	1857638739	DSBXPCZHPGLLES-FTWQFJAYSA-N	301.690	-1.327	0	1	DAAF	
CC[C@@H]1CC[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)N1	2356553862	NIFSXMTZZIQERU-GNQOJBRWSA-N	321.370	-2.306	0	1	DAAF	
CC[C@@]1(C)COC(=O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356636734	SOAJWCUGNRAYQI-BVGFUHHRSA-N	306.311	-1.855	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	28825582	XSXQXHMPBBNYRD-XHUOTELXSA-N	312.271	-4.758	0	1	DAAF	
NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CN)C(=O)O	299860713	JQKPVWNEQOGJQT-UTLUCORTSA-N	316.358	-2.395	0	1	DAAF	
NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356872561	BCKGZPDZDXSRJT-MYZSUADSSA-N	309.390	-1.786	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	28526211	MDJUSGVWPPQCOJ-ACLDMZEESA-N	305.312	-2.266	0	1	DAAF	
O=C(CO)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	33903130	FDONZIZJWIPGCO-NCJYIMSCSA-N	307.255	-4.094	0	1	DAAF	
NCCCC[C@H](NC(=O)[C@H]1C[C@@H](O)CN1C(=O)CN)C(=O)O	299860710	JQKPVWNEQOGJQT-KXUCPTDWSA-N	316.358	-2.395	0	1	DAAF	
OCCc1ccc(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)c(O)c1	2356603039	VMHIJXFSFJELIR-QMVSFRDZSA-N	316.306	-1.894	0	1	DAAF	
O=c1[nH]cnc2c1cnn2Cc1cn(COC[C@H](O)CO)nn1	9703607	OEYCQAXMWSWUDM-SECBINFHSA-N	321.297	-1.913	0	1	DAAF	
COc1nc(N)c(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C	17220093	PGVODIOYTVZUKM-WOPPDYDQSA-N	302.287	-2.778	0	1	DAAF	
Nc1nc2c(ncn2CS(=O)(=O)C(CO)CO)c(=O)[nH]1	28241710	DSFOTOCRHLKAHL-UHFFFAOYSA-N	303.300	-2.573	0	1	DAAF	
CCCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	34004998	QMDABYTUXUBWJL-MXMUJRTHSA-N	319.310	-2.286	0	1	DAAF	
C[C@@H]1[C@@H](O)C[C@@]2(O)[C@@]13C[C@@]1(O)O[C@H](OC[C@]2(C)[C@@]1(C)O)[C@@H]3O	59448465	XQPZSJMPVINGIE-ZDWJHALVSA-N	316.350	-1.298	0	1	DAAF	
N[C@H](CCCCN[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	100822083	CFQJLIHMLCPJQF-GWRHWDGRSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
NC(=O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	238764873	YJYZDRAUPMFBFN-CDHFTJPESA-N	313.262	-1.944	0	1	DAAF	
N=C(N)NCC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	2356490757	UVTGNSWSRSCPLP-WDEREUQCSA-N	323.353	-1.295	0	1	DAAF	
CSCC[C@H](NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O	2356505628	KEGDHFMPWJTRFP-FNBUAPEOSA-N	311.356	-2.416	0	1	DAAF	
NC1=N[C@H]2N=CC=N[C@H]2C(=O)N1CCOCP(=O)(O)O	26181985	YRXRTCVDYBOKFL-RNFRBKRXSA-N	303.215	-1.855	0	1	DAAF	
O[C@@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O	95636328	QYNRIDLOTGRNML-UHRIEWNGSA-N	312.271	-4.758	0	1	DAAF	in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)O[C@H]([C@H](O)CO)[C@H]1O	587406907	FMPVPFWGKPNTER-OPQSFPLASA-N	323.301	-1.079	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@@H](O[C@H]2O[C@@H](CO)C(=O)C[C@H]2N)[C@@H](O)[C@@H]1O	2356342889	DUGNFLRRNRIJOU-WSKHIFRRSA-N	305.331	-3.845	0	1	DAAF	
NCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13834704	KGERTJGAHOWBMY-WOUKDFQISA-N	310.314	-2.192	0	1	DAAF	
O=C1C(=O)[C@H](O)[C@H](CO)O[C@@H]1OCCc1ccc(O)c(O)c1	14438823	YLCIIGMCDMDYJF-WDMOLILDSA-N	312.274	-1.127	0	1	DAAF	biogenic
O=Nn1c(=O)c2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48995378	OTUSHLHKBDDDST-BHBWVORQSA-N	313.226	-2.973	0	1	DAAF	
CCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13834671	DJQCWAIKNBULJG-WOUKDFQISA-N	324.341	-1.158	0	1	DAAF	
N=C(N)NCCC[C@@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O	95617686	NSSFBLAWOMFCOV-RQJHMYQMSA-N	302.335	-2.588	0	1	DAAF	endogenous,in-man
N=C(N)N[C@@H]1[C@H](O)[C@H](N)[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	2356626280	RCHWKUFHKPKXKQ-DCXGYFNXSA-N	300.208	-4.260	0	1	DAAF	
OC[C@H]1O[C@H](Oc2ccc3oc(O)nc3c2)[C@@H](O)[C@H](O)[C@H]1O	2356662729	DOPHGPCHVJEJEQ-LVEVGFFFSA-N	313.262	-1.288	0	1	DAAF	
C[C@H](O)C(=O)OC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O	2356720333	XINFXXOENODCPF-UWVAYFGMSA-N	316.266	-2.508	0	1	DAAF	
CO[C@@H]1O[C@@H](CS[C@H](CCO)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	95556367	MXGNSHXZCXPDEU-QYLTUAQSSA-N	312.340	-1.991	0	1	DAAF	
N=c1nc2c(ncn2CC[C@H](O)CP(=O)(O)O)c(N)[nH]1	1911575851	JJDRVLIKUMIJFA-YFKPBYRVSA-N	302.231	-1.250	0	1	DAAF	
O=C(O)c1cnccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356391227	LRAYZXVBPSCDCZ-RACFRTOFSA-N	301.251	-2.042	0	1	DAAF	
O=[S@@](CCc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	66123984	MXSSIIJFICBNQB-VHJDCMPXSA-N	316.375	-1.222	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)C(O)O)O1	253805158	JSXYZQKZYUBJRY-XMURUDDGSA-N	309.271	-3.260	0	1	DAAF	
CC1=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C)[C@H](C)OC1=O	2356511178	ANAWXDDUSIXATR-HGRBAJSRSA-N	318.322	-1.342	0	1	DAAF	
CC1(C)OC(=O)C[C@H]1CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356619384	FKEVUODPBVBGOT-OXPBOJLVSA-N	320.338	-1.465	0	1	DAAF	
Cc1csc2c(=O)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c12	17259168	XAGOOXMHFHXUHD-GIDNPQMSSA-N	314.319	-1.329	0	1	DAAF	
COc1cc2c3c(c1)O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587456157	SBQWIPQIDPIOJW-NIQAVCIQSA-N	310.302	-1.114	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O	2356389004	CKIPPJHUIHDREQ-SPTHFQEZSA-N	312.271	-4.758	0	1	DAAF	
C[C@H](N)C(=O)N[C@H](CCO)C(=O)N[C@H](CC(=O)O)C(=O)O	2356623908	OGSAEMMXCPDVRH-RRKCRQDMSA-N	305.287	-2.755	0	1	DAAF	
O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O	525481	PWRIVQPFUITQLB-OOTJXSFTSA-N	300.263	-1.651	0	1	DAAF	biogenic
OC[C@@H]1O[C@@H](OCCc2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14503530	DIGNKQFJIIKEBA-ZUWCUPBKSA-N	300.307	-1.249	0	1	DAAF	endogenous,in-man
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC2=CC[C@@H](N)C(=O)N21)C(=O)O	14637003	XSESHFKIXVTLOJ-VGMNWLOBSA-N	308.294	-2.187	0	1	DAAF	biogenic
OC[C@@H]1O[C@H](OCCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O	85909595	DIGNKQFJIIKEBA-ZSLBOAEBSA-N	300.307	-1.249	0	1	DAAF	in-man
OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356413029	KMIKSOYDDIZGBV-UEGNOXAXSA-N	312.271	-4.758	0	1	DAAF	
N[C@H](C[C@@H](NCCCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O	2356553243	SHVGFPYBLKGSOO-HLTSFMKQSA-N	303.315	-1.620	0	1	DAAF	
O=c1[nH]c2c(O)nc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	14687093	MFGPUMDDJCTHOI-AJFJRRQVSA-N	300.227	-3.270	0	1	DAAF	endogenous,in-man
CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O	39823099	DGNZGCQSVGGYJS-BQBZGAKWSA-N	321.355	-1.773	0	1	DAAF	
CN(C)c1ncnc2c1ncn2[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O	48998303	FYBIHTIDCZIHLB-PJFCORBGSA-N	309.282	-1.404	0	1	DAAF	
O[C@@H]1[C@H](O)[C@@]2(O)CO[C@H]([C@@H]1O)N2C(=S)Nc1ccccc1	101440899	QWFDQHYMIOOCHP-UGCHFJIKSA-N	312.347	-1.173	0	1	DAAF	
C[C@@H]1O[C@H](CNS(=O)(=O)c2ccco2)[C@@H](O)[C@H](O)[C@@H]1O	1857544202	OORUBZVVNQNRQA-CNYIRLTGSA-N	307.324	-1.572	0	1	DAAF	
C[C@H](C(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	2356621600	JHQYPWGGGIXTFH-RPZSYCPYSA-N	312.318	-1.480	0	1	DAAF	
C1OCN2c3nonc3N3COCN4c5nonc5N1C2C43	1654557	UUZPPOIOYNEABI-UHFFFAOYSA-N	306.242	-1.052	0	1	DAAF	
O=C(NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2)NN1CCOCC1	28820225	KOQTWYHHZQAONC-XFWSIPNHSA-N	313.310	-1.062	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14502859	XEYDWXMYBFXGFT-KLIAIHJMSA-N	314.290	-1.508	0	1	DAAF	endogenous,in-man
CN(N)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	28864528	NFFGTXCRIHHQGF-KQYNXXCUSA-N	311.302	-2.670	0	1	DAAF	
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](OP(=O)(O)O)[C@H]1O	38664861	IJEJRDCFMFEDGL-NVMQTXNBSA-N	317.198	-1.224	0	1	DAAF	in-vivo
N=C(NCCCc1ccccc1)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	103300158	PQGXGHMAJLFNPM-LXTVHRRPSA-N	323.393	-1.097	0	1	DAAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](C)O[C@@H](O)C[C@H]2OC)[C@H]1O	238768155	VWWKHXRSGGBCIU-PSMSLRRCSA-N	322.354	-1.005	0	1	DAAF	
COc1cccc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356609078	MTHKUYBZPRWHDL-GHMOJZLGSA-N	316.306	-1.118	0	1	DAAF	
O=C(O)c1cnccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	32296794	LRAYZXVBPSCDCZ-WSOSLHDDSA-N	301.251	-2.042	0	1	DAAF	biogenic,in-vitro
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C(N)=O)c2c(=O)[nH]cnc21	34815277	BMCBVOVWXWCSLA-CZTVAOSCSA-N	324.293	-2.175	0	1	DAAF	
CNc1nc(CN)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	70460345	DZHOOXNMNPJRGD-JJNLEZRASA-N	310.314	-2.062	0	1	DAAF	
C[C@H]1C(=O)[C@@]2(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@@H]1C2	85884126	PDFITCQLYDDVKZ-BLLPBFBHSA-N	316.350	-1.192	0	1	DAAF	in-man
O=C(O)[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	86025751	PRBPGFIPERGSFI-DZXXBYIOSA-N	314.290	-1.371	0	1	DAAF	in-man
CC(C)OC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13604511	ILHYRCQZCNEJHZ-KIKITERTSA-N	323.309	-1.021	0	1	DAAF	
OC[C@@]1(O)[C@@H]2N=C(Nc3ccccc3)CO[C@]2(CO)[C@H](O)[C@H]1O	26579339	VCQTVMUCIZQHEV-NIFZNCRKSA-N	324.333	-1.914	0	1	DAAF	
O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@@H](O)C(=O)O	71758292	CUZKLRTTYZOCSD-XHNCKOQMSA-N	304.299	-1.586	0	1	DAAF	endogenous,in-man
N=c1nc(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c12	1857535105	ZVPWSILAROFPMK-BHBWVORQSA-N	311.254	-2.672	0	1	DAAF	
O[C@@H]1[C@H](NCc2cncnc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1	2356739743	ZVTXHAUXGNWQDA-VEGXAWMVSA-N	304.310	-1.116	0	1	DAAF	
C[C@H](O)[C@]12N[C@H](N)N[C@H](O)[C@@H]1[C@H](O)[C@](O)(CO)[C@@H](O)[C@H]2O	2356831316	JODZOHVUFBBGBW-JXMWJXSISA-N	309.319	-5.705	0	1	DAAF	
NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	6524201	JYPFLOBSMUJIPQ-FJGDRVTGSA-N	322.115	-1.644	0	1	DAAF	
NS(=O)(=O)c1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1	12410626	FGIKBEHQPSXRFZ-ZRUFSTJUSA-N	304.324	-1.815	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@@H](C(=O)O)[C@@H](O)[C@H]1CN2C(=O)C[C@@H]2O1	27521912	KGXPMPMWKPHJBD-WIAVHCEMSA-N	315.326	-2.143	0	1	DAAF	
C[C@H]1O[C@H](O[C@H]2[C@@H](C)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	238750525	CBMZDPBVDFEWRY-ACHHHKPOSA-N	310.299	-3.342	0	1	DAAF	
Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49785326	ASOUJKHDWJZTCE-MWKIOEHESA-N	301.690	-1.327	0	1	DAAF	
CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cncn3)[C@H]2O)CC1	2356454099	YSLFPKQSVHVMET-DGTMBMJNSA-N	309.370	-1.012	0	1	DAAF	
C[C@H](O)[C@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356505312	AAJDHOXHRGMSLB-LMEMUVGESA-N	324.370	-2.039	0	1	DAAF	
COc1ncnc2c(N[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12	49785567	GJKFEQPZRZBOJH-SZAAMWCJSA-N	309.282	-1.721	0	1	DAAF	
CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)[C@@H](C)OC1=O	238741838	ANAWXDDUSIXATR-KZGXJDQESA-N	318.322	-1.342	0	1	DAAF	
OC[C@H](O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO	238777145	YUSNDFRUEQZBJG-OWAQRNGZSA-N	314.287	-5.122	0	1	DAAF	
NS(=O)(=O)c1cccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12	586893602	VZPXFTWAXWYGER-SFYZADRCSA-N	301.280	-1.311	0	1	DAAF	
CO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	33832601	ZIWJTDXGUWDLMS-PPEYGNTFSA-N	324.326	-2.688	0	1	DAAF	biogenic,in-vitro
COC[C@H](O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	34307201	YUUTWAZLLSLQNG-AXTSPUMRSA-N	302.283	-2.143	0	1	DAAF	
O=C(NCc1cn(C[C@@H]2NC[C@@H](O)[C@H]2O)nn1)c1ccccc1	1857753886	ZETPNABSGBAHRV-MJBXVCDLSA-N	317.349	-1.098	0	1	DAAF	
C[C@@H]1CC(=O)[C@@]2(O)[C@@]13C[C@H]1O[C@](O)(OC[C@]2(C)[C@@]1(C)O)[C@@H]3O	13837196	VDGUPLFTVZSCBY-OMSHXPOESA-N	314.334	-1.090	0	1	DAAF	
COC(=O)C[C@@H](C[C@H](C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33832682	VYMPNVIBXBAUDP-HHUJUQMJSA-N	324.326	-2.495	0	1	DAAF	biogenic,in-vitro
N=C(NN)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	49785862	DZCIHXWTHQSZCM-JTFADIMSSA-N	324.297	-2.875	0	1	DAAF	
NNC=C(O)OC[C@H]1NC(=O)[C@@H](COC(O)=CNN)NC1=O	2356856041	RVZXGDFYGHVLDG-PHDIDXHHSA-N	318.290	-3.357	0	1	DAAF	
COCn1cnc2c(ccn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	1857608042	FTLQKJWPZWJKIO-PRFIWBCESA-N	311.294	-1.587	0	1	DAAF	
CC(=O)NC[C@@H]1O[C@H](CC(=O)NCCN(C)C)[C@@H](O)[C@H]1O	2356851188	QEYXSGAYKWJCPT-DNIRFERGSA-N	303.359	-2.320	0	1	DAAF	
COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)CC1	29311695	UNVGVDZSNIWPPA-BQBZGAKWSA-N	301.299	-1.885	0	1	DAAF	
OC[C@@H]1O[C@H](OCCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	44699912	ILRCGYURZSFMEG-MRTXSQPYSA-N	300.307	-1.249	0	1	DAAF	biogenic,in-vitro
NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	48998617	GZQIRKXXZXIWEE-BBBNYMBOSA-N	311.254	-3.170	0	1	DAAF	
NNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	71329741	NFXPEHUQBGEVQP-UUOKFMHZSA-N	316.705	-1.623	0	1	DAAF	
O=C1NNC(=O)[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	169323819	MEKVVFMFHIEVED-LEISLEKSSA-N	301.259	-4.192	0	1	DAAF	
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]cn1	1707385	ZXULXPPIWNHVGN-WDEREUQCSA-N	306.326	-1.097	0	1	DAAF	
OC[C@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O	15043127	WMUHBTATSZQNJG-IYDDCBTQSA-N	324.282	-4.348	0	1	DAAF	
NCCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356651137	CRBKOYNHUIEGNA-XHJNMGKDSA-N	315.322	-1.928	0	1	DAAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	104291148	DSBXPCZHPGLLES-WUZBBMAGSA-N	301.690	-1.327	0	3	DAAF	
OC/C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	95911995	CRVXJSNSTGEXDX-OTNNSUAKSA-N	312.318	-1.129	0	1	DAAF	biogenic,in-vitro
CSc1nc(O)c2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c2n1	9703600	GBYNCABPYXTMHP-SXVXDFOESA-N	314.323	-1.135	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	13517977	VCTBNHVCBSUQPG-YOUNRWHRSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)C(O)O)O1	27100398	JSXYZQKZYUBJRY-QSENUVQISA-N	309.271	-3.260	0	1	DAAF	
Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O2)cn1	2356306937	UTQVKWCZFDBTFN-BJUWDHJGSA-N	310.354	-1.329	0	1	DAAF	
CC(C)C[C@H](NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)O	66075770	KBJKTAVMIXOPJZ-UWVGGRQHSA-N	318.374	-1.632	0	1	DAAF	
NCCCC[C@H](C(=O)O)N(O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356855372	RCPOVANIIKXVTB-QHAQEBJBSA-N	324.330	-2.940	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	26154910	KDBVWKDXPUPPKQ-GKROBHDKSA-N	308.183	-1.440	0	1	DAAF	
Cn1c(=O)c2c(ncn2CCOP(=O)(O)O)n(C)c1=O	26645426	VRWVWQVFFAJKCB-UHFFFAOYSA-N	304.199	-1.457	0	1	DAAF	
C[C@H](N[C@H](C)C(=O)N[C@@H]1[C@H](C)O[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O	2356525491	QNGGNVKANRAMMF-QOGSONHSSA-N	306.315	-2.619	0	1	DAAF	
O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	6361526	QYNRIDLOTGRNML-KBCYAVFLSA-N	312.271	-4.758	0	1	DAAF	in-man
NC(=O)OC[C@@H]1c2c(O)cc(CO)cc2N2C[C@@H]3N[C@@H]3[C@@]1(O)O2	14851629	WUQJQATXUALTBZ-YHCMQNKWSA-N	323.305	-1.142	0	1	DAAF	biogenic
N[C@@H]1C[C@@H](N)[C@@H](C(=O)N2CCN(C3=NCCCN3)CC2)C[C@@H]1O	27082137	CTRZMGSRYFRZRL-LOWDOPEQSA-N	324.429	-2.095	0	1	DAAF	
NC[C@H]1O[C@H](O[C@@H]2C[C@@H](CO)NCC[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	27845852	YMCJMMJMVULZTO-SVLATXMHSA-N	320.390	-3.824	0	1	DAAF	
Nc1nc2c(ncn2C[C@@H]2CO[C@@H](P(=O)(O)O)O2)c(=O)[nH]1	27107338	ZFJMCEGWBJYTOT-ALFREKQPSA-N	317.198	-1.422	0	1	DAAF	
CN[C@@H]1[C@H](O)CO[C@@H]2C[C@](C[C@H](N)C(=O)O)(C(=O)O)O[C@@H]21	28604440	YUSZFKPLFIQTGF-FDNSHYBFSA-N	304.299	-2.252	0	1	DAAF	in-vitro
C[C@@H]1O[C@@H]2CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	29054101	MNBKMSPJQUFUAP-CDDJKKQXSA-N	324.355	-1.213	0	1	DAAF	
CSc1nc(N)c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc2n1	48998195	XQACSXNOCXACAV-UUOKFMHZSA-N	314.327	-1.863	0	1	DAAF	
NC(=S)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1C(N)=S	49031940	ATZNCQASULMQLD-BNMXECBLSA-N	319.368	-2.842	0	1	DAAF	
O=c1ccn([C@@H]2O[C@@H](CN3CCOCC3)[C@H](O)[C@H]2O)c(=O)[nH]1	58638925	LZYQLCIKQTYBER-OHBODLIOSA-N	313.310	-2.512	0	1	DAAF	in-vitro
COC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COC(=O)c1ccccc1	2356543896	VNPBJQDTDJCFFC-CYDGBPFRSA-N	300.307	-1.067	0	1	DAAF	
CC(C)NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	5421303	FKRVKZRCTXANDS-QRIDJOKKSA-N	322.325	-1.448	0	1	DAAF	
OCCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	14451066	BBOCDRLDMQHWJP-WJOUQXRDSA-N	311.298	-2.158	0	1	DAAF	
C[C@H](O)[C@@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	17214380	XKGFBXMVLNFKCK-YVKFXGPTSA-N	310.259	-3.395	0	1	DAAF	
CO[C@@H](C(=O)NCC(N)=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	66156877	AVLHKXXFCITIMH-JXTMJACFSA-N	318.370	-1.712	0	1	DAAF	in-vitro
N[C@H](C(=O)O)[C@H](O)CN[C@@H](CCN1CC[C@@H]1C(=O)O)C(=O)O	14613561	AEFGUQJJQWSYJR-KDXUFGMBSA-N	319.314	-2.649	0	1	DAAF	biogenic
NC(=S)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1C(N)=S	49031943	ATZNCQASULMQLD-WIHNOECGSA-N	319.368	-2.842	0	1	DAAF	
C[C@]1(O)C[C@H](O)[C@]2(O)[C@@]13CC(=O)OC[C@@]2(C)[C@](C)(O)C(=O)C3	2356554717	WBOZJIDVGOGODB-LKUTUIMVSA-N	314.334	-1.104	0	1	DAAF	
CC(C)=CCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	49792484	RBRJDLHUFFHQKI-OJAKKHQRSA-N	312.322	-1.412	0	1	DAAF	
O[C@@H]1[C@@H](O)[C@@H](Cc2cn(Cc3ccccc3)nn2)NC[C@H]1O	299869928	VQXQEJHURRDAHY-KBXIAJHMSA-N	304.350	-1.077	0	1	DAAF	
N=c1nc(O)c2ncn(CC[C@H](N)CP(=O)(O)O)c2[nH]1	1911578553	NKAFURDASGCGNI-YFKPBYRVSA-N	302.231	-1.160	0	1	DAAF	
CO[C@@H]1C[C@@H](O)O[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356598347	NBMBWTIUOJARSX-BMCGYNQGSA-N	324.326	-2.686	0	1	DAAF	
OC[C@H]1O[C@@H](OC[C@@H](O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	2356738206	DDKQCNQJANTYLB-IKKURHKOSA-N	300.307	-1.464	0	1	DAAF	
Nc1nc2c(nc(Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	8830747	KZEYUNCYYKKCIX-AJFJRRQVSA-N	317.689	-2.033	0	1	DAAF	
Nc1nc(=O)c2ncc(C(=O)NCC(=O)NCC(=O)O)nc2[nH]1	95920653	WMBGGQNJJUXOQV-UHFFFAOYSA-N	321.253	-2.774	0	1	DAAF	in-vitro
OC[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	257390372	BUEBVQCTEJTADB-VNFSEBCLSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
OC[C@H]1O[C@H](O[C@@H]2C=C[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356476489	DRHJKGSKCABSKP-DRPJEBTHSA-N	308.283	-4.176	0	1	DAAF	
NCCCC[C@H](N[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	100822077	HFIFPDNTHBGIPX-COQVWMOOSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C2CC2)[C@H]([C@H](O)[C@H](O)CO)O1	140234592	XJGZMFSMLVWTQB-CNYIRLTGSA-N	317.294	-2.677	0	1	DAAF	
COc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H](N)C(=O)O)cc1	1772652923	GIZALLIDBYIQPY-IUCAKERBSA-N	318.307	-1.161	0	1	DAAF	
O=C(CO)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1O	2356604725	FDONZIZJWIPGCO-ZYENSOGLSA-N	307.255	-4.094	0	1	DAAF	
NCCCC[C@H](N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)C(=O)O	257433632	HFIFPDNTHBGIPX-OAJPDZBQSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	13516899	GVUJMEFPDAUWMK-RKQHYHRCSA-N	316.306	-1.118	0	1	DAAF	
NC(=O)CNc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	13383281	BLGGLLGDRXGJJC-FJXKBIBVSA-N	308.298	-1.636	0	1	DAAF	biogenic
N[C@H]1c2[nH]cnc2N=CN1C[C@@H](CO)OCP(=O)(O)O	49552066	RTCNQXGRWPQXGC-POYBYMJQSA-N	305.231	-1.145	0	1	DAAF	
COc1cc2c3c(c1)O[C@](CO)([C@@H](O)[C@@H](O)CO)[C@@H](C2)C3=O	587457160	ZVDJQSGRICUGTI-CHPZLBCBSA-N	310.302	-1.112	0	1	DAAF	
OC[C@@]12OCC(Nc3ccccc3)=N[C@H]1[C@@](O)(CO)[C@H](O)[C@@H]2O	40689069	VCQTVMUCIZQHEV-FQKPHLNHSA-N	324.333	-1.914	0	1	DAAF	
N[C@](CCCCC(=O)O)(N[C@@H](CC(=O)O)C(=O)O)C(=O)O	49066743	XALBHBRHKSYKPD-UPONEAKYSA-N	306.271	-1.112	0	1	DAAF	
OC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	205384475	NKKYDOHCFQXJDI-GMDXDWKASA-N	300.307	-1.464	0	1	DAAF	
Cc1cn([C@@H]2C[C@H](N(O)C(N)=O)[C@H](CO)O2)c(=O)[nH]c1=O	5579219	GQUKYSQQRZCVEM-FXQIFTODSA-N	300.271	-1.737	0	1	DAAF	
N[S@@](=O)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49112511	CVUBOZOQGQKAPH-GCQDRLQRSA-N	315.311	-2.581	0	1	DAAF	
CC(C)CC[C@@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356835544	KSQUXZFVIOCIHF-PRFQISJJSA-N	308.371	-1.010	0	1	DAAF	
O=S(=O)(O)C[C@H]1O[C@@H](OC[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	13537988	JTXHNMDHGMNPEG-LHCONQACSA-N	318.300	-3.948	0	1	DAAF	
O=C(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)ccc1O	2356384958	ZDYMSMNATFVIJZ-OOTJXSFTSA-N	316.262	-1.946	0	1	DAAF	
N=C1N[C@H](O)[C@@H]2C[C@](O)(CO)[C@H]3[C@H](O)C(=O)O[C@@]2(N1)[C@@H]3O	2356852702	QSPPIKMCLCIHLF-WWTFQHFBSA-N	303.271	-4.233	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1ncc(=O)[nH]c1=O	5542729	CDXWGODPHKIAQE-ZHPGDHFHSA-N	316.270	-3.952	0	1	DAAF	
NC(=O)Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17259945	QAFWZXHDJZQDCC-HPGGOWEDSA-N	324.297	-2.952	0	1	DAAF	
O=C(CCCCCO)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	28130677	HBCYWVNLHCSNOL-AMGFRPDHSA-N	307.343	-2.502	0	1	DAAF	
NCC[C@H](N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	33818906	QVALTNMXXFDWHK-WFMPWKQPSA-N	323.357	-1.906	0	1	DAAF	in-vitro,metabolite
C[C@@H]1O[C@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	257509667	PBUKNNGDHZLXKG-DNOSRQGKSA-N	322.266	-3.123	0	1	DAAF	endogenous,in-man
CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@@H]12	26007408	DEVPUMFMPVTDPD-WPRPVWTQSA-N	319.291	-1.500	0	1	DAAF	
O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)(O)O)O1	33820094	IZZNRKJLBIYBJN-HXUQBWEZSA-N	318.171	-3.260	0	1	DAAF	in-vitro,metabolite
CC(=O)Oc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	238758593	PYJJZTWPOICPPH-HTOAHKCRSA-N	314.290	-1.209	0	1	DAAF	
OCC1=C[C@H](N[C@@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	253638260	OCTNNXHKAOLDJL-VZHDTXRISA-N	321.326	-4.559	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356610284	XSXQXHMPBBNYRD-DRWRGJIVSA-N	312.271	-4.758	0	1	DAAF	
O=c1nc(O)ccn1C[C@@H]1O[C@H](O)[C@@H]2O[P@](=O)(O)O[C@@H]12	2356624305	AFTLDBVPRCDOJK-JPCMASIJSA-N	306.167	-1.450	0	1	DAAF	
O=C(O)[C@@H](O)CCN[C@@H](CCN[C@H](CCO)C(=O)O)C(=O)O	13374808	QUKMQOBHQMWLLR-YIZRAAEISA-N	322.314	-2.320	0	1	DAAF	in-man
COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	40943049	CEZTWGUUIVXSPB-WOUKDFQISA-N	324.293	-1.588	0	1	DAAF	
CCCC(=O)OC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC	27653814	VYMKESVJGODYMA-HTQZYQBOSA-N	304.299	-1.211	0	1	DAAF	
CS(=O)(=O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	28526213	MDJUSGVWPPQCOJ-OOZYFLPDSA-N	305.312	-2.266	0	1	DAAF	
CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	96902958	CAJWTDLEPIFLOW-GUBZILKMSA-N	310.354	-1.364	0	1	DAAF	
OCCc1cc(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356532725	VQRDMNHWADLITK-BJJPWKGXSA-N	316.306	-1.894	0	1	DAAF	
O=C(N[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccs1	26972562	NUQNLONPCIGJKB-GBMPTNJUSA-N	303.292	-1.630	0	1	DAAF	
CCOC(=O)N1[C@H](CO)C[C@@H](O)[C@H]1n1cc(F)c(=O)[nH]c1=O	40395023	STXVCOQKCBMRLN-IONOHQLYSA-N	317.273	-1.242	0	1	DAAF	
CC(=O)N[C@H]1CN(CCCCCCCN)[C@@H](CO)[C@@H](O)[C@@H]1O	169687000	QWZPVJYIJZQINK-BYNSBNAKSA-N	317.430	-1.201	0	1	DAAF	
CN1CCC(N[C@@H]2CO[C@@H](CNS(C)(=O)=O)[C@H]2O)CC1	2356287550	LLCNGROOFCEEOZ-WOPDTQHZSA-N	307.416	-1.652	0	1	DAAF	
CO[C@H]1OC[C@@H](O)[C@@H](O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H]1O	28653597	NVHORLHUPBNRRS-ZMJOWJPRSA-N	324.330	-4.171	0	1	DAAF	
NCC=C1C=C[C@H](O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356623567	XMLQEJGSKUOKGP-QSAXWINLSA-N	317.338	-2.623	0	1	DAAF	
CSc1c(C(N)=O)c2c(=O)[nH]c(N)nc2n1C[C@@H](O)CO	5890024	GYODIFZOPDQFLM-SCSAIBSYSA-N	313.339	-1.519	0	1	DAAF	
Cc1cn([C@@H]2C[C@H](N(O)C(N)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	31872412	GQUKYSQQRZCVEM-RNJXMRFFSA-N	300.271	-1.737	0	1	DAAF	
N=C(N)NCCC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	50027221	AKAHWGGIUSJNNM-RNFRBKRXSA-N	303.319	-1.989	0	1	DAAF	endogenous,in-vitro
COc1ccc(C=O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356764938	ZWHUKDIMCJMIIA-XHJNMGKDSA-N	314.290	-1.314	0	1	DAAF	
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)C[C@H]2O)c(=O)n1	31544446	SCVBZIYRQRHLNC-SHYZEUOFSA-N	307.199	-1.417	0	1	DAAF	in-vitro
C[C@H](N)CN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21	58631853	KMNPWJULLUAIHL-LURJTMIESA-N	323.313	-2.038	0	1	DAAF	in-vitro
CC(=O)NC1=C(O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO	101252001	BWHBHEZPFOLODC-YNCDLQQUSA-N	307.255	-2.832	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C=CC4=C2[C@@H](N4)O3)[C@@H](O)[C@H](O)[C@H]1O	2356743644	SHXCRZBGPNESNC-RXNRTOFJSA-N	313.306	-2.286	0	1	DAAF	
CNC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13	14691888	SDFOKPCDIGSBQL-BVMVBECYSA-N	313.318	-3.172	0	1	DAAF	biogenic
CC(C)C(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	140193328	MGEZPYCZSTXOIT-CNYIRLTGSA-N	319.310	-2.431	0	1	DAAF	
O=P(O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	2356312924	NSCLVINFVJKEKF-FCAWWPLPSA-N	310.088	-2.348	0	1	DAAF	
Nc1nc(N)c2nn(C[C@@H](CF)OCP(=O)(O)O)nc2n1	3636935	HRIDRTKXFONPOM-SCSAIBSYSA-N	321.209	-1.124	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2CCN[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	34531747	ZFBSYXPXCAAPOU-FYKVHUBJSA-N	309.315	-4.113	0	1	DAAF	
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@H]3O)[C@@H]2O)[C@H]1O	238771249	JWMBOBQNPBCYER-FOQRKEKZSA-N	324.282	-4.352	0	1	DAAF	
COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1CC1CC1	8679958	XFCCUSWUTJJKRG-DZXXBYIOSA-N	301.339	-1.770	0	3	DAAF	
C[C@]1(O)C[C@@H]2[C@@H](O)N=C(N)N(O)[C@]23[C@H](O)C(=O)O[C@H]1[C@H]3O	35856878	JDHFFPBCWMSXDF-IWVBRRTNSA-N	303.271	-3.519	0	1	DAAF	
O=C(O)[C@H]1C[C@@H](O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O1	83921294	DZLSLQGZUPNZTP-UNVKCDIFSA-N	314.250	-2.602	0	1	DAAF	in-vitro
OC[C@H]1O[C@@H](n2c(O)nc(O)c3nc(O)nc2-3)[C@H](O)[C@@H]1O	238769697	PPXCGCOFZPGXMX-UMMCILCDSA-N	300.227	-2.494	0	1	DAAF	
NC(=O)c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	238780232	BXWKIVFZOPMXQY-CDHFTJPESA-N	313.262	-1.944	0	1	DAAF	
CC[C@]1(C)COC(=O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356636737	SOAJWCUGNRAYQI-OYBHGZTCSA-N	306.311	-1.855	0	1	DAAF	
NC1=N[C@@H]2N=CC=N[C@@H]2C(=O)N1CCOCP(=O)(O)O	26181971	YRXRTCVDYBOKFL-BQBZGAKWSA-N	303.215	-1.855	0	1	DAAF	
CN1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1	28345411	BXZSQERBAIEVJJ-UHFFFAOYSA-N	320.400	-1.629	0	1	DAAF	
CC(C)C[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	34269241	ABFTZHZVPUMRQZ-UTLUCORTSA-N	301.343	-1.478	0	1	DAAF	
N=C1N[C@@H]2[C@@H](COC(=O)NO)NC(=N)N3CCC(O)(O)[C@@]23N1	85847761	AGUPJSLCNZPQMF-FJNYAOGASA-N	315.290	-3.413	0	1	DAAF	endogenous,in-man
C[C@@]1(O)C(=O)NC(=O)N1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)C1	98209523	JDPZWPHNVBGYQC-QGOVLLJGSA-N	324.226	-1.505	0	1	DAAF	in-vitro
CC[C@@H](C)[C@H](N)C(=O)OC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O	1857603114	VCVNDFNILXICTE-UVOCVTCTSA-N	313.354	-1.637	0	1	DAAF	
O=C1C[C@H]2C=C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]2O1	2356497728	XKKLQZHEFFXJAK-OOPJLPMFSA-N	316.306	-1.937	0	1	DAAF	
CO[C@@H]1C[C@H]2C(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)N2C1	2356759967	MYSJYRRPQILBHU-KXUCPTDWSA-N	317.367	-1.912	0	1	DAAF	
O=C(Oc1c[nH]c2ccccc12)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	4097619	KGXOHVOUKNLUNP-OWTLIXCDSA-N	309.274	-1.125	0	1	DAAF	
CSc1nc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1	17191012	TZLFZCHHZJNLME-FULWYAMNSA-N	304.328	-2.075	0	1	DAAF	
NC[C@@H]1O[C@H](OC2[C@@H](O)[C@@H](N)C[C@@H](N)[C@@H]2O)[C@@H](N)[C@@H](O)[C@@H]1O	28010000	ZYIPIEMXJZJLOV-YFGCDSKSSA-N	322.362	-5.116	0	1	DAAF	
CC(C)C[C@H](N)C(=O)OC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O	1857568129	AESWTAGHCKDHMR-RCWTZXSCSA-N	313.354	-1.637	0	1	DAAF	
O=C(O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356688887	PRBPGFIPERGSFI-PFOCMLQNSA-N	314.290	-1.371	0	1	DAAF	
COc1cc(OC)cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	38213971	JDTIMXKVYWJWHE-RGDJUOJXSA-N	316.306	-1.118	0	1	DAAF	
Nc1ncnc2c1c(C(=O)O)nn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49053712	PXDRCMSWLDNSQD-QQGNDTSESA-N	311.254	-2.282	0	1	DAAF	
CC(=O)N[C@H]1[C@H](O)[C@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O	2356342598	WHCJUIFHMJFEFZ-DWOUCZDBSA-N	301.273	-3.251	0	1	DAAF	
NC(=O)OC[C@@H]1N=C(N)N2C[C@H](O)C(O)(O)[C@@]23N=C(N)N[C@@H]13	35812019	IQOJXRIZTPZJOY-LJRZAWCWSA-N	315.290	-4.881	0	1	DAAF	
CC(=O)OC[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O	257472116	LFSNZQYOCQSGEL-HHHUOAJASA-N	306.267	-1.509	0	1	DAAF	endogenous,in-man
CC(=O)OC[C@H]1O[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O	2356370026	LFSNZQYOCQSGEL-LVEVGFFFSA-N	306.267	-1.509	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	238752494	VEXXNWQUANSCBT-HPTHPQSYSA-N	312.271	-4.758	0	1	DAAF	
O=C1O[C@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O	257567147	VMBZDIQDNQIPAL-SAUWZVGPSA-N	308.239	-2.944	0	1	DAAF	endogenous,in-man
CS(=O)(=O)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@@H]1O	2356295137	TUWYJKLUYPZEKI-CNVPUSNMSA-N	316.383	-1.185	0	1	DAAF	
NC(=O)OC[C@@H]1c2c(O)cc(CO)cc2N2C[C@@H]3N[C@H]3[C@@]1(O)O2	1542582	WUQJQATXUALTBZ-HYANDCCLSA-N	323.305	-1.142	0	1	DAAF	biogenic
N=C(CCc1cnc[nH]1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95565513	IVLWPPRPYFRCJU-DVYMNCLGSA-N	301.299	-1.864	0	1	DAAF	
O=C1CCC(O)(CCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	238763384	BCPZXYWRQMEQAG-WJTVCTBASA-N	320.338	-1.933	0	1	DAAF	
C[C@H](O)[C@H]1O[C@@H](n2cc(C(=N)N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	48999985	HDMOZNFHABFACL-HTRIKHMKSA-N	323.309	-1.991	0	1	DAAF	
O=C1C=C2CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2O1	238771534	JTPBTBPQTYCEQH-ALLBUJQBSA-N	316.306	-1.793	0	1	DAAF	
NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	27415591	DPZDEWLSXRKQCU-ZFONWXSVSA-N	311.273	-1.299	0	1	DAAF	
OC[C@H]1O[C@@H](c2nc(-c3ccc(O)cc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O	169311034	YFAQQSHHRSTJJB-RMPHRYRLSA-N	323.305	-1.308	0	1	DAAF	
NCC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O	2356469248	FJXPWVIFADLJQN-NVWVZMRDSA-N	324.286	-4.933	0	1	DAAF	
Cc1c(O)cc(O)c(C(=O)OC[C@H](O)[C@H](O)[C@@H](O)CO)c1C	2356621422	AZTRQZXCYWRXFG-GMXVVIOVSA-N	316.306	-1.054	0	1	DAAF	
N[C@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	23355305	XFTWUNOVBCHBJR-SRQIZXRXSA-N	307.259	-3.041	0	1	DAAF	endogenous,in-man
CN(C)C[C@@H](Cn1ccc(N)nc1=O)OCP(=O)(O)O	40475237	JBOOYKIWLXTTBA-QMMMGPOBSA-N	306.259	-1.093	0	1	DAAF	
NC1=NC(=O)[C@H]2[C@@H](N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=N1	49014588	MZWPBYBLCREJMM-QBJBOYRLSA-N	313.270	-3.682	0	1	DAAF	
O=C(CNCc1c[nH]c2c(=O)[nH]cnc12)C[PH](O)(O)O	169730286	NVUUXULBWJDULW-UHFFFAOYSA-N	302.227	-1.618	0	1	DAAF	
OC[C@]1(O)[C@H](O)[C@H](O)[C@@]2(CO)OCC(Nc3ccccc3)=N[C@H]12	261177026	VCQTVMUCIZQHEV-QKGCVVFFSA-N	324.333	-1.914	0	1	DAAF	
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2OP(=O)(O)O)c(=O)n1	12503908	YQUAKORMLHPSLZ-GVYWOMJSSA-N	323.198	-2.446	0	1	DAAF	
OC[C@@H]1O[C@H](OCCc2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14503536	DIGNKQFJIIKEBA-NDKCEZKHSA-N	300.307	-1.249	0	1	DAAF	endogenous,in-man
C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)OCC(=O)O	95563221	WRFUUTYZFIHNDN-YUMQZZPRSA-N	301.299	-1.931	0	1	DAAF	
CC(=O)Oc1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	96900652	QDZDXIXDPUHEAS-DGTMBMJNSA-N	314.290	-1.209	0	1	DAAF	
O=c1[nH]cnc2c1nc(Cl)n2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13783901	ROPMUQKCJYNROP-ICKFSKTQSA-N	302.674	-1.616	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	40698396	NJRVVFURCKKXOD-PVBSVYKBSA-N	323.298	-3.218	0	1	DAAF	
CCOc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49018295	NFMJXEMKAVCGPF-FCKMSMMTSA-N	311.298	-1.581	0	1	DAAF	
COC1=C[C@@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]21	195249940	NYSWBHNBHPPOIS-DIISYUMQSA-N	302.286	-1.200	0	1	DAAF	
COC1=C(OC)[C@@](O)(C2=C(OC)C(=O)N(C)C2=O)N(C)C1=O	238788850	QDXCTIHWPPJERX-ZDUSSCGKSA-N	312.278	-1.450	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1nc(C(N)=O)cs1	653743726	BGDVLFHAAVUIIM-FNCVBFRFSA-N	301.324	-1.460	0	1	DAAF	
CC(=O)[C@@]1(O)C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1	2356813951	BWBYOMWIDCKMAI-ZNSALQAWSA-N	306.267	-3.005	0	1	DAAF	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1	3875252	FOGRQMPFHUHIGU-IHBLQFBFSA-N	324.182	-2.735	0	1	DAAF	
CC(C)C[C@H](CN)CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	49113078	YNMVKBANMAUEMA-DPRAMHIHSA-N	320.386	-2.086	0	1	DAAF	
CCc1cn([C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	103246611	SVGROOYHYNBYPD-AZQAYCESSA-N	302.258	-1.132	0	1	DAAF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](C)C(N)=O	149732654	XZEGSTPCKCSEPD-NRPADANISA-N	315.374	-2.275	0	1	DAAF	
COC1=C[C@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@@H]1[C@@H]3C(=O)NC(=O)[C@H]3[C@H]21	253703233	NYSWBHNBHPPOIS-GGADBDOVSA-N	302.286	-1.200	0	1	DAAF	
CCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13755470	FHXATHZJDXWJNU-IOSLPCCCSA-N	310.314	-1.548	0	1	DAAF	
NCCCNC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49020781	MSHFOWYMHIZSJV-HMMKDHSLSA-N	323.357	-2.034	0	1	DAAF	
CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	146943138	JJYRPJAUTBJATI-IOSLPCCCSA-N	323.313	-2.043	0	1	DAAF	
NCCCC[C@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)CN)C(=O)O	299860712	JQKPVWNEQOGJQT-LPEHRKFASA-N	316.358	-2.395	0	1	DAAF	
COc1cc2c3c(c1)O[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](C2)C3=O	587456156	SBQWIPQIDPIOJW-LWXNMUSZSA-N	310.302	-1.114	0	1	DAAF	
N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H](C[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	1857569746	OAEMTQQZIJVVRN-RRDIDVJRSA-N	303.271	-4.281	0	1	DAAF	
O=C1C[C@@H]2C=C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]2O1	2356497725	XKKLQZHEFFXJAK-AXPDOVADSA-N	316.306	-1.937	0	1	DAAF	
CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3[C@H](N)CCN3C(=O)[C@H]12	2356847110	OTSXXRMGDABPHA-HZQMYPQZSA-N	312.395	-1.623	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	14886118	BUEBVQCTEJTADB-VBOWAHLGSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
CN(C)c1nc2c(ccn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	49031766	SNSRRFGLXRUTCB-HNBLOZHYSA-N	310.310	-1.598	0	1	DAAF	
Cc1cn([C@H]2C[C@H](N(O)C(N)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	31872414	GQUKYSQQRZCVEM-XLPZGREQSA-N	300.271	-1.737	0	1	DAAF	
C[C@@H]1C=C[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@]12C	34300432	GOIWXPYLOXGTTQ-HIIDGFEESA-N	310.302	-1.106	0	1	DAAF	biogenic,in-vitro
NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O	39816292	BEQGFMIBZFNROK-YUMQZZPRSA-N	301.299	-1.630	0	1	DAAF	
NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=S)nc1O	2356418286	DXTALIXGVSVUOM-AMCGLFBUSA-N	317.323	-2.043	0	1	DAAF	
CC[C@H](C)[C@@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356535353	WSFQKSIBZODGPB-VAOFZXAKSA-N	314.342	-1.913	0	1	DAAF	
COCC(=O)NC[C@@H]1OC[C@@H](NC2CCN(C)CC2)[C@@H]1O	2356583620	BAMIMZJJGNFRSB-DYEKYZERSA-N	301.387	-1.439	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O[C@H](CO)[C@H](C)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2356589778	RVQKKAGYGVTHJB-UTWKLPDASA-N	309.315	-3.312	0	1	DAAF	
Cn1c(N)nc2c(c1=O)n(C)c[n+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	6072374	XLKMUFFEJLYWGD-IOSLPCCCSA-O	312.306	-3.247	0	1	DAAF	endogenous,in-man
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC[P@](C)(=O)O)C(=O)O	11592987	GINJFDRNADDBIN-PRJMDXOYSA-N	323.286	-1.302	0	1	DAAF	in-vitro
N[C@@H]1[C@H](O)[C@@H](CCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O	73278357	REPYPGXNEFJARW-ZOQUXTDFSA-N	321.226	-2.310	0	1	DAAF	
CSCC[C@H](NC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	95619743	KEGDHFMPWJTRFP-OKZKDYFGSA-N	311.356	-2.416	0	1	DAAF	endogenous,in-man
N=c1nc(O)c2ncn(CC[C@H](N)CP(=O)(O)O)c2[nH]1	1911578797	NKAFURDASGCGNI-YFKPBYRVSA-N	302.231	-1.160	0	1	DAAF	
O=C(CO)N[C@H]1[C@H](O)[C@@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O	2356312073	VKPOEZPMXKUZBS-PNKGULFTSA-N	317.187	-3.988	0	1	DAAF	
N=C(N)NCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	238760170	UVTGNSWSRSCPLP-QWRGUYRKSA-N	323.353	-1.295	0	1	DAAF	
CC(=O)c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356432439	AOXMCWFZPZRDPE-XHJNMGKDSA-N	314.290	-1.227	0	1	DAAF	
COC[C@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)c1ccccc1	238740884	VNPBJQDTDJCFFC-QNWHQSFQSA-N	300.307	-1.067	0	1	DAAF	
O=P(O)(O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O	253712202	SUOVZHSCVZEZAV-RXRWUWDJSA-N	324.115	-2.571	0	1	DAAF	
O=C1C[C@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CO[C@@H]1O2	299834334	LFBYAPJEVTWTSU-RDVCYHDBSA-N	322.335	-2.398	0	1	DAAF	
CNS(=O)(=O)NCc1nc2cccc(S(N)(=O)=O)c2[nH]1	586943346	SCFPTHSCJBOVLR-UHFFFAOYSA-N	319.368	-1.236	0	1	DAAF	
CC(=O)NC[C@@H]1O[C@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]1O	2356851190	QEYXSGAYKWJCPT-RSLMWUCJSA-N	303.359	-2.320	0	1	DAAF	
O=c1c2nc(O)[nH]c2nnn1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356326267	VSJLOSHYLAZFPD-VWKVTDSFSA-N	315.242	-3.807	0	1	DAAF	
NC(=O)c1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356723100	YJYZDRAUPMFBFN-NKGMTQDZSA-N	313.262	-1.944	0	1	DAAF	
CC(C)C[C@@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356734404	MJPKMDAPFRGJGV-DTWKUNHWSA-N	314.342	-1.913	0	1	DAAF	
CCCCOC(=O)C[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14444626	YUPCLHHTUNDMAN-AXVRASOTSA-N	322.354	-1.075	0	1	DAAF	endogenous,in-man
Nc1ncnc2c1c(CCCO)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49109584	FBRPTVMGAUILTB-PYUPQCDSSA-N	324.337	-1.450	0	1	DAAF	
OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356435689	LEUVSJRLKRPZQN-QKGCVVFFSA-N	314.334	-1.210	0	1	DAAF	
NCCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49048078	KGERTJGAHOWBMY-PPSWKLDYSA-N	310.314	-2.192	0	1	DAAF	
COC(=O)Cn1c(=O)c(NC(=O)CN)c2n(c1=O)[C@@H](C)CN2	82212428	JEOQXMDXNIHQLE-LURJTMIESA-N	311.298	-1.933	0	1	DAAF	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1	165996191	MNOBZZBOCIDPJZ-UISVVQIUSA-N	309.282	-1.889	0	1	DAAF	
CO[C@]1(c2cnc3c(=N)nc[nH]n23)O[C@H](CO)[C@@H](O)[C@@]1(C)N	1772570597	VPTYWCKUGCNFSD-YUTYNTIBSA-N	310.314	-2.195	0	1	DAAF	
CC(=O)N[C@@H](CS[C@H]1CC(=O)N(CC(=O)O)C1=O)C(=O)O	14961431	QKQXHWPRHPDOOT-BQBZGAKWSA-N	318.307	-1.479	0	1	DAAF	
O=C1[C@H]2C3C=CC([C@@H]2C(=O)N1CO)[C@H]1C(=O)N(CO)C(=O)[C@@H]31	16941244	QSVYAVFXEIKNMM-SVIIGIRWSA-N	306.274	-2.096	0	1	DAAF	
O=C(O)[C@H](O)C[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356439686	ZUYPVQFMUYPJIH-KZJHJISISA-N	312.271	-4.001	0	1	DAAF	
O=C1CCC(O)(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356546130	BCPZXYWRQMEQAG-FHUSYTEZSA-N	320.338	-1.933	0	1	DAAF	
CC1=CC(=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238735631	DOOIIJHMMXYHLH-UOSGXRGOSA-N	304.295	-1.937	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3c(O)nnnc32)[C@H](O)[C@H](O)[C@H]1O	2356387866	KAGVZIJBPBOMSC-BQNGILJCSA-N	315.242	-3.395	0	1	DAAF	
C[C@@H](O)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356765036	JUGNSCDMIZVJCB-SZQWPFKESA-N	300.307	-1.081	0	1	DAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NC2CC2)[C@H](O)[C@@H]1O	7996886	MYNRELUCFAQMFC-LOKDSWTASA-N	320.309	-1.694	0	1	DAAF	
NC[C@H]1C[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)CCN1	27758700	BOPQAUZJQFIYRQ-GFULLKHYSA-N	319.406	-3.858	0	1	DAAF	
CNC(=O)c1cn([C@H]2[C@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1	28115161	PIWQODSKVOVSJH-LALMQGGXSA-N	318.355	-2.019	0	1	DAAF	
CC(C)Nc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49017988	SUTMDHLMLLQRCE-PPSWKLDYSA-N	324.341	-1.160	0	1	DAAF	
C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O	1857544898	WRIRYERYALMTGC-CNYIRLTGSA-N	323.392	-1.104	0	1	DAAF	
CO[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(CO)o1	2356528440	ZNNSGMPQXHGTSB-HDLKOFKZSA-N	320.294	-1.767	0	1	DAAF	
OC[C@@]1(O)C[C@H](NC[C@@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	25994089	JXMMSBGBIKHJSP-IWTMDLJTSA-N	313.350	-2.112	0	1	DAAF	
CN(C)c1nc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	49031770	SNSRRFGLXRUTCB-MFYTUXHUSA-N	310.310	-1.598	0	1	DAAF	
OC[C@H]1O[C@@H](n2cc(Cc3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O	45373806	NWDHXKYGKUAUCM-UXXRCYHCSA-N	321.333	-1.159	0	1	DAAF	
O=C(N[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OCc1ccccc1	169340928	JFBIJRBPQWEESG-IEECTRCBSA-N	313.306	-1.287	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O)O2	587408807	OPUJFHIIUGZUDC-BYNIDDHOSA-N	323.301	-1.081	0	1	DAAF	
O=c1c2nc(O)[nH]c2nnn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356326263	VSJLOSHYLAZFPD-BFULEFFRSA-N	315.242	-3.807	0	1	DAAF	
OC[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356581853	NKKYDOHCFQXJDI-AJSWTNHPSA-N	300.307	-1.464	0	1	DAAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(N)=O)S[C@H]12	3805101	HKHRWODVCOCCIC-ROXVQFJHSA-N	315.351	-1.388	0	1	DAAF	
C[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	1772630696	LREACZFTOQKUCL-ACZMJKKPSA-N	306.271	-1.733	0	1	DAAF	
C[C@@H]1O[C@H](CNS(=O)(=O)c2ccsc2)[C@@H](O)[C@H](O)[C@@H]1O	1857620641	WZRZVKKLKBJMNU-GWAIUBNMSA-N	323.392	-1.104	0	1	DAAF	
O=C(O)[C@H](Cc1c[nH]cn1)NC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	95619740	UCRYORFHYVRBIO-TYCYOEEFSA-N	317.298	-3.204	0	1	DAAF	endogenous,in-man
OC[C@H](O)[C@H](O)[C@H](O)c1cncc(C[C@@H](O)[C@H](O)CO)n1	100823369	MBHUNOHYVYVNIP-ZIQFBCGOSA-N	304.299	-3.519	0	1	DAAF	endogenous,in-man
C[C@H](N[C@H](C)C(=O)N[C@@H]1[C@H](C)O[C@H](O)[C@H](O)[C@H]1O)C(=O)O	2356525488	QNGGNVKANRAMMF-GIOBTTDDSA-N	306.315	-2.619	0	1	DAAF	
NCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCC(=O)O)C(=O)O	28524852	ZGPZDWWVIJIFKA-BDAKNGLRSA-N	315.326	-1.240	0	1	DAAF	
N[C@@H](CCCCN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)C1=O)C(=O)O	100030047	ZRMPOBPOYIGDMF-CQKCGHAMSA-N	306.315	-2.834	0	1	DAAF	in-vitro,metabolite
CSc1nc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1	254129312	DYJHKYXQMNRKKJ-UUOKFMHZSA-N	304.328	-1.663	0	1	DAAF	
CSc1nc(O)c(N)c(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)n1	263608470	TZLFZCHHZJNLME-WUZBBMAGSA-N	304.328	-1.663	0	1	DAAF	
N=c1nc(O)c2ncn(CC[C@H](O)CP(=O)(O)O)c2[nH]1	1911577698	XDVOFZOAMIIRCY-YFKPBYRVSA-N	303.215	-1.127	0	1	DAAF	
CC(C)[C@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356474220	JAGLEOBXISHNNM-XCBNKYQSSA-N	300.315	-2.303	0	1	DAAF	
CN1CCC(N2CC3(C2)C(=O)N(C)C(=O)[C@@H]2C[C@H](O)CN23)CC1	2356481478	QZBWQKHJVVPUEE-STQMWFEESA-N	322.409	-1.431	0	1	DAAF	
O=C(CCCCCO)NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	28130666	HBCYWVNLHCSNOL-VUNOGEHXSA-N	307.343	-2.502	0	1	DAAF	
OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@H]1O	299821083	SLCZDPXCZLKLKY-HTVCTNPSSA-N	307.306	-1.083	0	1	DAAF	
O=C(O)[C@H](O)C[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356439685	ZUYPVQFMUYPJIH-CQXFQOGNSA-N	312.271	-4.001	0	1	DAAF	
CC(C)[C@]12CC[C@](C)([C@@H](O)[C@H]1O)[C@H]1[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	26384331	FDYBFOOELQMIDR-NEKKAZBPSA-N	316.394	-1.146	0	1	DAAF	
C1CNC(N2CCN(N3CCN(C4=NCCN4)CC3)CC2)=N1	58548748	KIJHWCXCGKZSRM-UHFFFAOYSA-N	306.418	-1.945	0	1	DAAF	
O=C(O)CC[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1)C(=O)O	101023861	FPNGPLYDURZFTQ-HDHATXHXSA-N	321.282	-2.972	0	1	DAAF	
Cn1nc(-c2ccn(C)c(=O)c2)nc2c(=O)n(C)c(=O)nc1-2	1911578536	LERJGQREHPDORE-UHFFFAOYSA-N	300.278	-1.261	0	1	DAAF	
N=C(N)NCC[C@H](NC(=O)CN)C(=O)N1CCC[C@@H]1C(=O)O	2356484877	KKBWDNZXYLGJEY-JGVFFNPUSA-N	314.346	-2.621	0	1	DAAF	
N=C(N)NCC[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	2356490755	UVTGNSWSRSCPLP-GHMZBOCLSA-N	323.353	-1.295	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	29341891	XASGHKUSSKNFGM-MLQRGLMKSA-N	321.127	-1.426	0	1	DAAF	
OCC1=C[C@@H](N[C@@H]2CO[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	34345268	OCTNNXHKAOLDJL-UUOSMYKFSA-N	321.326	-4.559	0	1	DAAF	in-vitro
CO[C@@H]1O[C@H](Cn2cc(-c3ccccn3)nn2)[C@H](O)[C@H](O)[C@H]1O	49113176	UEPQYPMKWRCKCP-MBJXGIAVSA-N	322.321	-1.206	0	1	DAAF	
O=C1C=C2C=C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]2O1	2356383464	NTDAFPROCLCPBL-AIOHCSOJSA-N	314.290	-2.017	0	1	DAAF	
O=C(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O)NN1CCOCC1	28820226	KOQTWYHHZQAONC-RGOKHQFPSA-N	313.310	-1.062	0	1	DAAF	
O=C(O)c1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	96900890	QQYZSFSXSYHYIW-IIEKFROSSA-N	300.263	-1.437	0	1	DAAF	
C[C@@H](O)Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356751268	ZKJQHGCVBWLPKD-LSCFGXPWSA-N	314.334	-1.211	0	1	DAAF	
Cc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1O	140927534	NIPGLKKTAQBXAY-RGCYKPLRSA-N	316.306	-1.107	0	1	DAAF	
O=S(=O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OSO	584905145	AAAMJICHKUQUOZ-DVKNGEFBSA-N	308.286	-2.249	0	1	DAAF	in-vitro
NC(=O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356390170	SKIWWRXWLIRPOP-PFOCMLQNSA-N	313.306	-1.971	0	1	DAAF	
OC[C@H]1O[C@H](OC[C@H](O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	2356738205	DDKQCNQJANTYLB-IIEFLBBWSA-N	300.307	-1.464	0	1	DAAF	
COC(=O)c1cn([C@H]2[C@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1	28107865	BXGNCMNGDGUSTO-LALMQGGXSA-N	319.339	-1.592	0	1	DAAF	
COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12	29323278	LTSHHIPSCFMNJJ-LZUCFRIBSA-N	303.292	-1.086	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	29341894	XASGHKUSSKNFGM-XVFCMESISA-N	321.127	-1.426	0	1	DAAF	
CCCCn1cc(COC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)nn1	1857546439	QFWXXKCDDXYSRE-KSSYENDESA-N	317.342	-1.605	0	1	DAAF	
N=C(N)C=CNC(=O)c1cc(NC(=O)[C@H]2C[C@H](O)C(=N)N2)c[nH]1	2356738148	AFDQPSWDNPFMNH-BDAKNGLRSA-N	319.325	-1.167	0	1	DAAF	
NS(=O)(=O)c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	3949851	FGIKBEHQPSXRFZ-ZNSHCXBVSA-N	304.324	-1.815	0	1	DAAF	
NC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13543474	DTLHGRMUGDYVMW-KQYNXXCUSA-N	310.270	-1.877	0	1	DAAF	
CN(C)c1ncnc2c(N[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12	49015085	MYNGPCLKYAHTLG-HPWZHBRHSA-N	322.325	-1.663	0	1	DAAF	
O=C(O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356625946	GEZJVEGHJRPQEX-OOTJXSFTSA-N	316.262	-1.731	0	1	DAAF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(C(=N)NO)ncnc21	38321243	SPSQVGDRHYOGRY-IRTQWQCRSA-N	324.297	-1.868	0	1	DAAF	
CN(C)S(=O)(=O)N1CC(=O)N(c2ncc(O)cn2)C(=O)C1	45290480	ZRNZUUFSOIXQHH-UHFFFAOYSA-N	315.311	-1.836	0	1	DAAF	in-vivo
CN(C)Cc1cc(-c2nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]2)no1	72105103	JFAQOJQFJWKVQI-IJLUTSLNSA-N	312.326	-1.126	0	1	DAAF	
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1cccnc1)C(=O)O	1857647229	WILPEDDCPARJQX-QWRGUYRKSA-N	322.369	-1.216	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCCCC1	2356859434	SUOKKTVXNVSJOV-USZNOCQGSA-N	308.400	-1.489	0	1	DAAF	
Nc1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1	169311037	NDNZXPQRERAKKG-RMPHRYRLSA-N	322.321	-1.431	0	1	DAAF	
N=c1nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O2	169333314	RQYFYOGATBJJKI-UAKXSSHOSA-N	323.173	-1.370	0	1	DAAF	
O=C(N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1cccs1	169343610	NUQNLONPCIGJKB-RZKMHQGSSA-N	303.292	-1.630	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](N)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	12503296	BQZMHQZNZNBJNF-PRJMDXOYSA-N	321.226	-1.431	0	1	DAAF	
Cc1cn2c(=O)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3nc2[nH]1	100087139	QUZQVVNSDQCAOL-WOUKDFQISA-N	321.293	-1.708	0	1	DAAF	in-vitro
O=C(O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	14586176	PRBPGFIPERGSFI-CUDMWDDJSA-N	314.290	-1.371	0	1	DAAF	endogenous,in-man
CC(=O)N[C@H]([C@H](O)[C@H](O)CO)[C@H]1O[C@@](O)(C(=O)O)C[C@@H]1O	38539278	ZKDMLSDSJQJFAB-QPXYYRDESA-N	309.271	-3.872	0	1	DAAF	
C[C@@H](O)[C@]12CO[C@H]([C@@H]1O)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2	169350470	XVTBRCBZUBYPBW-QQPGABOGSA-N	309.282	-1.890	0	1	DAAF	
O=C(O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356688889	PRBPGFIPERGSFI-TYZAEGSRSA-N	314.290	-1.371	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@H](O)[C@H]2O)cc1Br	6523976	XASGHKUSSKNFGM-GVYWOMJSSA-N	321.127	-1.426	0	1	DAAF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CO)COC(=O)C1CCCC1	27651023	JFMOHFAVVZOEDD-VHSXEESVSA-N	302.327	-1.001	0	1	DAAF	
N[C@H](C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O)[C@H]1CCCN1	49113061	HLLKPHMFUJARJP-FYBVGQRMSA-N	312.326	-2.216	0	1	DAAF	
N[C@H]1[C@H](c2n[nH]c(-c3ccccc3)n2)O[C@H](CO)[C@@H](O)[C@@H]1O	1772589490	RPVORBKHTZKTGY-LZQZFOIKSA-N	306.322	-1.047	0	1	DAAF	
C[C@]1(O)C[C@H](O)[C@@]2(O)[C@@]13CC(=O)OC[C@@]2(C)[C@](C)(O)C(=O)C3	2356554716	WBOZJIDVGOGODB-CVRQRIFOSA-N	314.334	-1.104	0	1	DAAF	
O=c1nc(NO)ccn1[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1	28252293	YKOWBJJOJNGCAD-BBVRLYRLSA-N	323.198	-1.198	0	1	DAAF	
C[C@H]1O[C@H](n2cnc3c([S@](N)=O)nc(N)nc32)[C@H](O)[C@@H]1O	49112515	WRTXNEGYBLKACV-WGFMXGINSA-N	314.327	-1.971	0	1	DAAF	
CO[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	238731451	ZIWJTDXGUWDLMS-GNKSZLHLSA-N	324.326	-2.688	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O	2356390875	GBIUHAYJGWVNLN-UTLUCORTSA-N	301.343	-1.478	0	1	DAAF	
O=C(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1O	2356525674	XNHKMZHWRNMFCU-OQEOFVATSA-N	300.263	-1.651	0	1	DAAF	
Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(N)c1Cl	27522324	XIWBVRSAOMCASC-UHFFFAOYSA-N	300.749	-1.201	0	1	DAAF	
CO[C@@H]1O[C@H](Cn2cc(CCCCO)nn2)[C@H](O)[C@H](O)[C@H]1O	49070615	LHHRIHJTSSYINZ-KSSYENDESA-N	317.342	-1.953	0	1	DAAF	
CC(=O)O[C@H]1[C@@H](COS(N)(=O)=O)O[C@H](O)[C@H](O)[C@H]1O	98209402	FXBYYANFSLVRSY-YQXRAVKXSA-N	301.273	-3.423	0	1	DAAF	in-vitro
OC[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356581854	NKKYDOHCFQXJDI-IIEFLBBWSA-N	300.307	-1.464	0	1	DAAF	
CSc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	14589027	AJNDEAZTAFKOOO-KMPDEGCQSA-N	313.339	-1.258	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95910012	XEYDWXMYBFXGFT-RGCYKPLRSA-N	314.290	-1.508	0	1	DAAF	biogenic,in-vitro
COc1cc2c3c(c1)O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587456151	SBQWIPQIDPIOJW-COXYCDLLSA-N	310.302	-1.114	0	1	DAAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1N	13493058	YRQPFXUCXVGNQQ-HIFLKKFUSA-N	307.314	-1.800	0	1	DAAF	
O=C1NCCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(C(=O)O)c21	14585447	VVUIITZEIIWLAQ-NUBDZMHLSA-N	312.278	-1.916	0	1	DAAF	biogenic
COC1=C[C@H]2[C@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@H]3[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21	26283623	NYSWBHNBHPPOIS-AWRFUOQNSA-N	302.286	-1.200	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)C(O)O)O1	27100404	JSXYZQKZYUBJRY-VLBHWAHQSA-N	309.271	-3.260	0	1	DAAF	
C[C@@H]1O[C@@H](C)[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	96061843	FWGJBJOIPNCKKF-TUFVWBBXSA-N	324.326	-3.300	0	1	DAAF	in-vitro
CO[C@@H]1O[C@H](CNC(=O)Cc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174787	FFKQOPFXANSYLT-DVLUHMITSA-N	311.334	-1.201	0	1	DAAF	
NCC=C1C=C[C@H](O)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356623571	XMLQEJGSKUOKGP-UCHMUAQZSA-N	317.338	-2.623	0	1	DAAF	
O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	4104823	TZPBMNKOLMSJPF-CFDXXZMTSA-N	300.263	-1.437	0	1	DAAF	endogenous,in-man
COc1cc(CO)ccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13481837	SIMPNXWTAVEOTO-RYMFRWLXSA-N	316.306	-1.634	0	1	DAAF	in-man
OC[C@H]1O[C@H](n2cnc3c(-c4cc[nH]n4)ncnc32)[C@H](O)[C@@H]1O	49109768	JSTHKKQQYHQLQX-OSWAYODCSA-N	318.293	-1.172	0	1	DAAF	
CNC(=O)[C@H](C)OC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC	653819839	KGPKIPZXRNMOKI-VEVSIANRSA-N	301.299	-2.163	0	1	DAAF	
OC[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO	2356581814	LKUUMZAPLBFPMK-QZWHAEDVSA-N	314.287	-5.122	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2n2cncn2)c(=O)[nH]c1=O	28001058	ZKWBGZVKUJRYAY-PKIKSRDPSA-N	309.282	-2.072	0	1	DAAF	
CC(=O)N[C@H]1CS(=O)(=O)[C@@H]2[C@H]1[C@H](NC(=N)N)C[C@@H]2C(=O)O	261105089	HJCMUMQOQGPJPG-BGKGJTHRSA-N	318.355	-2.140	0	1	DAAF	
C[C@@H]1O[C@@H](O)[C@@H](O[C@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	6469324	PBUKNNGDHZLXKG-UFYSIQNPSA-N	322.266	-3.123	0	1	DAAF	in-man
NC[C@H]1O[C@H](O[C@H]2CCN[C@H](CO)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	27850830	YBLQZBFUJDKESF-BOXYPDQLSA-N	320.390	-3.824	0	1	DAAF	
O=C(O)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	257515295	PRBPGFIPERGSFI-LLANXXKQSA-N	314.290	-1.371	0	1	DAAF	endogenous,in-man
NC[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356522805	UNGXBWFICNLIRX-DSDMKHSGSA-N	313.306	-1.405	0	1	DAAF	
Cn1cnc2c1c(=O)n(CCOP(=O)(O)O)c(=O)n2C	26643318	NBEFWIKHZHTBCT-UHFFFAOYSA-N	304.199	-1.457	0	1	DAAF	
NC(=O)c1cn([C@@H](CO)OC(CO)CO)c2ncnc(N)c12	27328393	MMQDZFCRFGADJO-MRVPVSSYSA-N	311.298	-2.027	0	1	DAAF	
COc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@]12CCO2	165993471	RPABKOCBGNJWKU-HGAATKPUSA-N	323.309	-1.173	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257619665	XEYDWXMYBFXGFT-HNGSFYKJSA-N	314.290	-1.508	0	1	DAAF	endogenous,in-man
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)O[C@H]([C@H](O)CO)[C@H]1O	587406905	FMPVPFWGKPNTER-BPGGGUHBSA-N	323.301	-1.079	0	1	DAAF	
CC[C@](O)(C(=O)OC)[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356460376	RSVYRIQEGLCWKW-NHKPKDATSA-N	324.326	-2.495	0	1	DAAF	
Nc1ccn([C@@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	53683402	UOOOPKANIPLQPU-VXUIKNBNSA-N	323.198	-2.446	0	1	DAAF	in-vivo
N=C(N)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c12	238753499	PEMQXWCOMFJRLS-SBHKZLDMSA-N	324.297	-2.798	0	1	DAAF	
N[C@@H](Cn1ccc(=O)n(Cc2ccoc2C(=O)O)c1=O)C(=O)O	13686119	AUOKOTNIRWRURV-QMMMGPOBSA-N	323.261	-1.239	0	1	DAAF	
CC(C)Nc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13834673	XRIJYYNWQVIYDI-WOUKDFQISA-N	324.341	-1.160	0	1	DAAF	
C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	39800352	NJEMRSFGDNECGF-GCJQMDKQSA-N	305.287	-2.757	0	1	DAAF	in-vitro
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(N)=O	58591241	XNPRAVWGHMYKCS-QWRGUYRKSA-N	324.385	-1.588	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@]2(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]1O2	263620589	JCWSZUBTEOFKAD-DAXAGCIGSA-N	309.246	-2.878	0	1	DAAF	in-vitro
CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O	2356288072	VHQDIVJIXPQZBY-GRYCIOLGSA-N	301.368	-1.151	0	1	DAAF	
O=C(O)[C@H](O)CCN[C@H](CCN[C@H](CCO)C(=O)O)C(=O)O	14858401	QUKMQOBHQMWLLR-IWSPIJDZSA-N	322.314	-2.320	0	1	DAAF	endogenous,in-man
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)O	39816232	YYPFZVIXAVDHIK-IUCAKERBSA-N	317.342	-1.090	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	238732936	UMXWTYBXHADELM-QSOWAMBTSA-N	324.330	-5.048	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	238766693	BUEBVQCTEJTADB-HFLDSXRCSA-N	312.271	-4.758	0	1	DAAF	
O=C1CCC(O)(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356546131	BCPZXYWRQMEQAG-RXGFPQBGSA-N	320.338	-1.933	0	1	DAAF	
CN[C@@H]1[C@@H](O)C[C@H](N)[C@@H](O[C@@H]2O[C@H](CN)CC[C@H]2N)[C@H]1O	238741413	CPVYVUXPFHPEFB-AGQFZHMZSA-N	304.391	-2.797	0	1	DAAF	
C[C@H]1O[C@H](O)C[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356499132	UIPSXNOAHVTGSV-DIJSQRJZSA-N	310.299	-3.340	0	1	DAAF	
CC(=O)O[C@H]1[C@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)OC[C@@H](O)[C@@H]1O	13539727	CQAJMVMIABDADT-LLUXQZEWSA-N	324.282	-3.548	0	1	DAAF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(NN)nc21	73366576	ARNADOVVURXYMJ-GITKWUPZSA-N	311.302	-2.304	0	1	DAAF	
CC1=CC(=O)O[C@@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356479125	DOOIIJHMMXYHLH-IUPWVTEISA-N	304.295	-1.937	0	1	DAAF	
CCC1=C(C)C(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O	2356692077	IPUNBNMYMPOIEC-RWOMURPVSA-N	301.295	-2.118	0	1	DAAF	
Nc1nc(N)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17378239	KGNGTSCIQCLKEH-JHAWAVFWSA-N	304.259	-3.887	0	1	DAAF	endogenous,in-man
CCCCOC(=O)C[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85878304	YUPCLHHTUNDMAN-NVAFIHLTSA-N	322.354	-1.075	0	1	DAAF	in-man
C[C@H]1O[C@H](O[C@H]2[C@@H](C)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	139618607	CBMZDPBVDFEWRY-AOXVZKODSA-N	310.299	-3.342	0	1	DAAF	
O=c1[nH]c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2o1	96901111	BCWUFYWJGPPYJP-GCHJQGSQSA-N	313.262	-1.700	0	1	DAAF	
Cn1c(=O)c(=O)n(O)c2c(NCCN3CCOCC3)ncnc21	102905555	VDQVVKIICGGJSX-UHFFFAOYSA-N	322.325	-1.528	0	1	DAAF	
COc1cccc(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356609079	MTHKUYBZPRWHDL-MOWSAHLDSA-N	316.306	-1.118	0	1	DAAF	
NC(=O)C[C@H](NC(=O)[C@H]1C=CC2=CC[C@@H](N)C(=O)N21)C(=O)O	14637007	XSESHFKIXVTLOJ-HRDYMLBCSA-N	308.294	-2.187	0	1	DAAF	biogenic
NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N)c2ncnc(N)c12	135835214	ZWQIWPSFZWGABQ-ADVRJHOBSA-N	324.366	-1.774	0	1	DAAF	
Cc1cn2c(O)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3nc2n1	6523496	YYRYAERLJJQKDV-WOUKDFQISA-N	321.293	-1.295	0	1	DAAF	
CCn1c(=O)[nH]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N	102055625	OWBXVFHXUZEQTI-IOSLPCCCSA-N	311.298	-2.363	0	1	DAAF	
COCN(COC)C1=NC(=N)N[C@H](N(COC)COC)N1	2356845522	OFRSSILWQPQZQO-JTQLQIEISA-N	304.351	-1.227	0	1	DAAF	
Cc1cn([C@H]2C[C@@H](N(O)C(N)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	31872410	GQUKYSQQRZCVEM-BWZBUEFSSA-N	300.271	-1.737	0	1	DAAF	
COC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	40392086	OJUKBVCCFZIKKF-ZOQUXTDFSA-N	302.239	-3.065	0	1	DAAF	
COC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	96901250	IZEJPIRXGMAQFL-JLDUMIBSSA-N	314.290	-1.348	0	1	DAAF	
NC1=N[C@H](O)[C@H]2[C@H]3O[C@@]4(O)O[C@@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO	169621217	CFMYXEVWODSLAX-NAKFUANGSA-N	319.270	-5.520	0	1	DAAF	world
CO[C@@H]1O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)[C@](O)([C@@H](C)O)C[C@H]1O	2356545282	HYNXXRKYDMBPFL-RSPNMUBZSA-N	310.343	-2.287	0	1	DAAF	
CC1(C)C[C@@H]2[C@H](O)[C@](O)(CO)[C@]3(O)[C@H](O)[C@H](O)[C@@]3(C)[C@H]2C1	2356599268	SDFCNZLZFKFVJW-SSISGLGMSA-N	302.367	-1.391	0	1	DAAF	
OC[C@@H]1N[C@H](CO[C@]2(CO)N[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	2356744809	JXYNHHAAWABCEU-FZIBRLHISA-N	324.330	-5.568	0	1	DAAF	
CNCc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(S)nc1=O	3869315	HXVKEKIORVUWDR-WHQQTDPMSA-N	303.340	-2.137	0	1	DAAF	in-vitro
C[C@@H]1C(=O)[C@@]2(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	100777224	PDFITCQLYDDVKZ-YRTZILLMSA-N	316.350	-1.192	0	1	DAAF	endogenous,in-man
O=C1N[C@@H]2[C@H](C[C@H](O)[C@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	5663634	SBTGHBALOCEVOR-KUIIBEBYSA-N	309.274	-1.197	0	1	DAAF	biogenic
Nc1nc(Cl)c2nnn([C@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	16953910	OGDHXDCHRQQLSX-VEVTUDRCSA-N	300.706	-1.268	0	1	DAAF	
COc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	31997186	CMCXJHKNMVLWDH-BHBWVORQSA-N	313.270	-2.678	0	1	DAAF	
COc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]12CCO2	165997456	RPABKOCBGNJWKU-XMFWJMNWSA-N	323.309	-1.173	0	1	DAAF	
CNC(=O)c1cn([C@H]2[C@@H](O)[C@H](SC)O[C@H](CO)[C@@H]2O)nn1	28115142	PIWQODSKVOVSJH-DZEUPHNYSA-N	318.355	-2.019	0	1	DAAF	
OCC1=C[C@@H](N[C@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	34345269	OCTNNXHKAOLDJL-NAXJWVODSA-N	321.326	-4.559	0	1	DAAF	in-vitro
C[S@](=O)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	39614798	WXOJULRVRHWMGT-KWXTWOANSA-N	313.339	-1.594	0	1	DAAF	in-man
C[C@@H](O)[C@H](N)[C@@H]1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC(=O)O	98208746	BZMNQTKYDIZOBE-DQBQHTNRSA-N	323.349	-1.146	0	1	DAAF	in-vitro
C[C@]1(O)[C@]2(O)C[C@@]34CC(=O)OC[C@@H]3C[C@H](O)[C@]4(O2)[C@]1(C)CO	238731969	UMVHBDRFMGIJJQ-CADPAKQESA-N	314.334	-1.089	0	1	DAAF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCCO[P@](C)(=O)O)[C@H]1O	299831970	PGYXINFBMKXWDC-MQIGXGKASA-N	316.243	-1.711	0	1	DAAF	
O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCc1ccccc1	3833810	JFBIJRBPQWEESG-UJPOAAIJSA-N	313.306	-1.287	0	1	DAAF	
O=C1C[C@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@@H]([C@@H](O)CO)[C@H]2O	17421172	JVCLQSJXGOABTC-AONBZMHBSA-N	324.285	-1.199	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2C[C@H]3C=CC4=C2[C@@H](N4)O3)[C@@H](O)[C@H](O)[C@H]1O	2356743643	SHXCRZBGPNESNC-OYIDJDBCSA-N	313.306	-2.286	0	1	DAAF	
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	13539295	RTNBXJBOAIDPME-YIQPVQCUSA-N	318.171	-3.417	0	1	DAAF	biogenic
CSc1nc(O)c2ncc([C@@H](O)[C@H](O)[C@@H](O)CO)nc2n1	17213944	QYMVMQNPXMFLEE-UIISKDMLSA-N	314.323	-1.405	0	1	DAAF	
CNC(=O)c1cn([C@@H]2[C@@H](O)[C@H](SC)O[C@H](CO)[C@@H]2O)nn1	28115148	PIWQODSKVOVSJH-YBEMZLNNSA-N	318.355	-2.019	0	1	DAAF	
C[C@H]1O[C@H](O)C[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257553835	UIPSXNOAHVTGSV-OFRVBGLWSA-N	310.299	-3.340	0	1	DAAF	
NNC=C(O)OC[C@@H]1NC(=O)[C@@H](COC(O)=CNN)NC1=O	2356856040	RVZXGDFYGHVLDG-OLQVQODUSA-N	318.290	-3.357	0	1	DAAF	
O=C(Oc1c[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	4097620	KGXOHVOUKNLUNP-NRWUCQMLSA-N	309.274	-1.125	0	1	DAAF	biogenic
NSc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49000081	WAWUMWFWTUMWJT-BDXYJKHTSA-N	314.327	-2.014	0	1	DAAF	
C[C@@H](O)[C@H](N)[C@H]1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC(=O)O	58649603	BZMNQTKYDIZOBE-BLJJELEKSA-N	323.349	-1.146	0	1	DAAF	in-vitro
COC(OC)[C@@H]1O[C@H](CO)[C@@H](n2cc(F)c(O)nc2=O)[C@H]1O	299815612	PVANNJOKKPSCMK-FNCVBFRFSA-N	320.273	-1.631	0	1	DAAF	
CC(C)C[C@H](CN)CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	49113079	YNMVKBANMAUEMA-FKWFHYQSSA-N	320.386	-2.086	0	1	DAAF	
CSc1nc(O)c2ncn([C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c2n1	254130686	GBYNCABPYXTMHP-HGOUYRHRSA-N	314.323	-1.135	0	1	DAAF	
CN1CCC(N[C@@H]2CO[C@H](CNS(C)(=O)=O)[C@@H]2O)CC1	2356287549	LLCNGROOFCEEOZ-IJLUTSLNSA-N	307.416	-1.652	0	1	DAAF	
CC(=O)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	26500451	XGFZBMXFFDOTCM-ADVRJHOBSA-N	309.282	-1.777	0	1	DAAF	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](C)O	2356589780	RVQKKAGYGVTHJB-XSAQJETOSA-N	309.315	-3.312	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@H](C[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	2356809878	ATXMVBBNEURWKF-OYEJKMHXSA-N	320.294	-2.459	0	1	DAAF	
NC(=O)C(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1	4235869	IOPHCHJWUBBNHY-SNVBAGLBSA-N	302.290	-1.223	0	1	DAAF	biogenic
O=C(O)c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14443429	TZPBMNKOLMSJPF-IIEKFROSSA-N	300.263	-1.437	0	1	DAAF	endogenous,in-man
C[S@@](=O)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	39614797	WXOJULRVRHWMGT-VQBHUXIYSA-N	313.339	-1.594	0	1	DAAF	in-man
N=C1N=C(N)N=C(N)[C@@H]2N=CN([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@@H]12	58512224	IBEAYMSZGGCQOU-YUHANNHFSA-N	311.302	-3.831	0	1	DAAF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	64633830	LGZDMFLDPIGJEV-RTCVGBHASA-N	310.299	-3.342	0	1	DAAF	in-vitro
OC[C@@H]1N[C@H](CO[C@]2(CO)N[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	2356744811	JXYNHHAAWABCEU-ZCKFKEIMSA-N	324.330	-5.568	0	1	DAAF	
O=C(O)c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	85531670	ZABGRNGGJZBHDJ-BZNQNGANSA-N	316.262	-1.731	0	1	DAAF	biogenic,in-vitro
NCCCC[C@H](N[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	86022079	HFIFPDNTHBGIPX-JHFCWAQUSA-N	322.314	-2.950	0	1	DAAF	in-man
COc1cc(=O)n(C)cc1O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	238734445	XWYOUQPUQIUTMW-HHHUOAJASA-N	303.267	-2.470	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1ncc(O)nc1=O	254141531	CDXWGODPHKIAQE-BPKNUMDDSA-N	316.270	-3.540	0	1	DAAF	
N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@@H](CO)[C@H]1OP(=O)(O)O	263602424	MHEIPMMGYDKOAW-IHBLQFBFSA-N	305.183	-1.509	0	1	DAAF	
COCC(=O)NC[C@@H]1O[C@H](CC(=O)NC2CC2)[C@H](O)[C@@H]1O	2356490528	MDDCYHJOZAGZRO-FIDNZITISA-N	302.327	-2.093	0	1	DAAF	
OC[C@H](O)[C@@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356501748	LTBAFRQKFIMYQK-ZLIGBVOQSA-N	314.287	-5.122	0	1	DAAF	
NCCCC[C@H](C(=O)O)N(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356855374	RCPOVANIIKXVTB-VFZPANTDSA-N	324.330	-2.940	0	1	DAAF	
Cc1cn([C@@H]2C[C@H](N)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	12503301	BQZMHQZNZNBJNF-RNJXMRFFSA-N	321.226	-1.431	0	1	DAAF	
Cn1c(=O)[nH]c2c(nc(N)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N	101997721	XGUNTVFDGAOHBP-BDXYJKHTSA-N	312.286	-3.264	0	1	DAAF	
C/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OC[C@@H](CO)[C@@H](O)C(=O)OC	238746738	OOPWNLISSIKRHD-WFRNYVPISA-N	318.322	-1.474	0	1	DAAF	
COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)c2n1	653732497	HAKMOAKUQXEYRT-GSWPYSDESA-N	311.298	-1.581	0	1	DAAF	
CC(C)NC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCOCC1	2356314105	HAMVWCFNXJQRMP-UMSGYPCISA-N	317.386	-1.485	0	1	DAAF	
COC(OC)[C@H]1O[C@@H](CO)[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O	5923084	PVANNJOKKPSCMK-KZVJFYERSA-N	320.273	-2.044	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C1OCCCO1	40566145	MORBLZBNZZSSDL-AEJSXWLSSA-N	314.294	-1.387	0	1	DAAF	
O=c1cc(NCCO)c2nnn3c2n1[C@@H]1O[C@H](C3)[C@@H](O)[C@H]1O	28527071	PQZSQQAPMDNGMO-XYHAGOFUSA-N	309.282	-2.370	0	1	DAAF	
O=c1[nH]c(O)nc2c1[nH]c(=O)n2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	85591128	XRFDFDQNRIGZOW-REZRJACNSA-N	300.227	-3.270	0	1	DAAF	in-vitro
O=c1ccn([C@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1	116688740	FOGRQMPFHUHIGU-UCVXFZOQSA-N	324.182	-2.735	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	15206280	YNHLBDYXAQJXAN-MILXGZHLSA-N	312.271	-4.758	0	1	DAAF	
CCNC(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	27331998	DQORMIATPKNWHI-LEGDSPTNSA-N	322.325	-1.446	0	1	DAAF	
CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	34372330	WAHADTBHUZKERN-GSWPYSDESA-N	310.314	-1.548	0	1	DAAF	
C[C@]1(CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	38982741	UPHUHHDBYMGTMA-OTMMVIPVSA-N	308.294	-1.625	0	1	DAAF	
N=C(N)c1nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncnc(O)c12	40465528	BRIJTDVVPHUDNA-VLNUOEPCSA-N	310.270	-2.573	0	1	DAAF	
O=S(=O)(N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1	198441969	CROHWZJTELBQEI-YBXAARCKSA-N	319.335	-2.235	0	1	DAAF	biogenic
C[C@@H]1C=C[C@]2(O)[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@]12[C@@H](O)C(=O)O3	238730946	GOIWXPYLOXGTTQ-GZBKFDHQSA-N	310.302	-1.106	0	1	DAAF	
NCCCC[C@H](N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)C(=O)O	257433629	HFIFPDNTHBGIPX-AZDAQJLHSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
NC[C@H]1O[C@@H](OC2[C@@H](O)[C@@H](N)C[C@@H](N)[C@@H]2O)[C@@H](N)[C@@H](O)[C@@H]1O	28009995	ZYIPIEMXJZJLOV-VJQYFMGSSA-N	322.362	-5.116	0	1	DAAF	
O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccs1	96282388	KISIGADLVVPMGO-FZHDAFOHSA-N	303.336	-1.680	0	1	DAAF	
C[C@H](O)[C@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O	141205490	AAJDHOXHRGMSLB-QCECGRHHSA-N	324.370	-2.039	0	1	DAAF	
OC[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	2356581812	LKUUMZAPLBFPMK-ASOKWRQRSA-N	314.287	-5.122	0	1	DAAF	
NC(=O)[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)C1	34601430	DLTOXAHPWHUWNI-PJFDDNOXSA-N	305.283	-3.652	0	1	DAAF	
O=c1nc(O)c2nc(O)[nH]c2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	85837712	MFGPUMDDJCTHOI-VCAJRUBLSA-N	300.227	-2.858	0	1	DAAF	endogenous,in-man
CCCCOC(=O)C[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85878311	YUPCLHHTUNDMAN-RRLVPJIRSA-N	322.354	-1.075	0	1	DAAF	in-man
CSC(SC)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](N)[C@@H](C)O	2356528297	STJRFBDTLDXYGY-GWKQWKOUSA-N	301.430	-1.810	0	1	DAAF	
OC[C@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]3O	5426362	WMUHBTATSZQNJG-HJUDTZOYSA-N	324.282	-4.348	0	1	DAAF	in-vitro
CC(=O)NCCC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	15261546	JAAJGIIASALJIT-BDAKNGLRSA-N	303.315	-1.336	0	1	DAAF	endogenous,in-man
Nc1ncnc2c1c(C(=O)O)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49109407	WZXVKMQZIUJYSL-FCKMSMMTSA-N	310.266	-1.677	0	1	DAAF	
N=C1N[C@@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@H]4O)[C@]3(O)CO	85540973	CFMYXEVWODSLAX-NXTAUHDPSA-N	319.270	-5.310	0	1	DAAF	biogenic,in-vitro
O=C(NCCOP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	95618209	JNXDTQSHHDGYGF-JRTVQGFMSA-N	319.203	-4.352	0	1	DAAF	endogenous,in-man
O=C(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)ccc1O	2356384959	ZDYMSMNATFVIJZ-OQEOFVATSA-N	316.262	-1.946	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CNC[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	16052335	LEOSSOWHBSKZSO-WUYFHPBOSA-N	309.315	-4.256	0	1	DAAF	in-vitro
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O	39797716	ZJZNLRVCZWUONM-JXUBOQSCSA-N	303.359	-1.185	0	1	DAAF	in-vitro
NS(=O)(=O)c1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1	586894261	ZJIIOQMAEQWTLX-SFYZADRCSA-N	301.280	-1.311	0	1	DAAF	
OC[C@]1(O)[C@@H]2N=C(Nc3ccccc3)CO[C@]2(CO)[C@H](O)[C@H]1O	26579338	VCQTVMUCIZQHEV-UXXRCYHCSA-N	324.333	-1.914	0	1	DAAF	
C[S@@](=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	39614794	WXOJULRVRHWMGT-QGNUDBFGSA-N	313.339	-1.594	0	1	DAAF	in-man
O=C1CCC(O)(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	95914807	BCPZXYWRQMEQAG-LBELIVKGSA-N	320.338	-1.933	0	1	DAAF	biogenic,in-vitro
O=C1O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@]2(O)/C1=C/c1ccc(O)cc1	238774911	RCKKMKCAIVGNCD-JSDSWALSSA-N	324.285	-1.498	0	1	DAAF	
CC(=O)OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1N	2356394499	BJOZNDRNJJZHPZ-ZGXMQNHLSA-N	309.271	-3.478	0	1	DAAF	
OC[C@@H]1O[C@@H](OCCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O	85909597	DIGNKQFJIIKEBA-MQLXINIDSA-N	300.307	-1.249	0	1	DAAF	in-man
COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@]12CCO2	165993230	RPABKOCBGNJWKU-ORYOUAMDSA-N	323.309	-1.173	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2[C@H](O)C=C[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	238756440	ILKCZSIFTWFKAX-ZYAMEUKBSA-N	308.283	-4.176	0	1	DAAF	
O=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	12503833	DJJCXFVJDGTHFX-YTQLPXDHSA-N	324.182	-2.735	0	1	DAAF	
O=C(O)[C@@]1(O)C[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H](O)CO)O1	64633788	BPGLVUORWCYWPW-HXUQBWEZSA-N	318.171	-3.260	0	1	DAAF	in-vitro
C/C(=C\CC[C@H](C)O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238739719	RYOZPJPMEMWLIF-JXYWVWMRSA-N	306.355	-1.090	0	1	DAAF	
OC[C@@]1(O)C[C@H](NC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	299818397	ONPHRCLQNNGLIT-TZQHNGSUSA-N	309.362	-1.132	0	1	DAAF	
O=C(O)C1=C[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1	2356419707	BAXKWEHXZWXSOG-SCOFSPLASA-N	306.267	-3.053	0	1	DAAF	
CCN(CC)C(=O)[C@H]1O[C@@H](C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O	6779416	BULFTXGJKXVMER-ZNSHCXBVSA-N	301.343	-1.071	0	1	DAAF	in-vivo
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	13548019	MRAAUGYJHQVNBA-KXIMMUTBSA-N	312.271	-4.757	0	1	DAAF	in-vitro
CS(=O)(=O)NC[C@@H]1O[C@H](n2ccc(O)nc2=O)C[C@H]1O	253638593	MDJUSGVWPPQCOJ-FJXKBIBVSA-N	305.312	-1.854	0	1	DAAF	
O[C@H]1O[C@H](c2cnnn2C[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	1857759077	TVOYIVNZABSIHI-AQBARAQVSA-N	319.270	-4.171	0	1	DAAF	
CC(=O)N[C@H]1[C@H](SC(=S)N(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	45253357	RPNBGHNLLNTXOI-SPFKKGSWSA-N	324.424	-1.490	0	1	DAAF	
C[C@@H](C[C@@H]1CC=CC(=O)O1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356505792	PVELSPIMHJCNLK-BKXVYPHFSA-N	318.322	-1.547	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@H]([C@@H]1CN2C(=O)C[C@@H]2O1)[C@H](O)C(=O)O	5442523	LAYRWBLEHAAUDH-SVIHRKJBSA-N	315.326	-2.143	0	1	DAAF	biogenic,in-vitro
CSc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	49068456	DWDWOKHEOJZBMM-RPKMEZRRSA-N	314.323	-1.547	0	1	DAAF	
Nc1ncnc2nn(C[C@@H](CO)OCP(=O)(O)O)nc12	3636960	USXXJROTGMHYDG-YFKPBYRVSA-N	304.203	-1.684	0	1	DAAF	
O=C(O)[C@@H](O)CCN[C@H](CCN[C@@H](CCO)C(=O)O)C(=O)O	13374809	QUKMQOBHQMWLLR-VGMNWLOBSA-N	322.314	-2.320	0	1	DAAF	in-man
N[C@@H](CCC(=O)N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	34620484	QIFGMZZTJRULMA-GJMOJQLCSA-N	319.314	-1.670	0	1	DAAF	
O=C(O)c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	59588020	HFFREILXLCWCQH-XPORZQOISA-N	316.262	-1.731	0	1	DAAF	biogenic,in-vitro
COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)C(=O)O)N(C)C	207101595	FZGZSMWACJEAKR-NAKRPEOUSA-N	306.359	-1.488	0	1	DAAF	
Cc1nn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O	2356343142	JIPUKSRBXPZDPW-XVMARJQXSA-N	323.198	-1.590	0	1	DAAF	
O=C1N[C@@H]2[C@H](C[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	14612424	SBTGHBALOCEVOR-NSZZSFOFSA-N	309.274	-1.197	0	1	DAAF	biogenic
O=C(O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	198441513	XSSDYIMYZONMBL-VFZGUZRASA-N	300.263	-1.437	0	1	DAAF	biogenic
O=C(N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)c1cccs1	253636651	NUQNLONPCIGJKB-HMXNZXLOSA-N	303.292	-1.630	0	1	DAAF	
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	13536906	XOWJQZVPMDHJBN-BQBZGAKWSA-N	304.255	-1.600	0	1	DAAF	
CCCc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49018703	ZPQXPWPLGNNODE-HPWZHBRHSA-N	309.326	-1.028	0	1	DAAF	
O=C(NC[C@@H]1OC[C@@H](NC2COC2)[C@@H]1O)N1CCOCC1	2356287085	CDLLURRAPPVRQG-WOPDTQHZSA-N	301.343	-1.855	0	1	DAAF	
O=S(=O)(O)C[C@H]1O[C@@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	13537985	JTXHNMDHGMNPEG-VMQOHUEUSA-N	318.300	-3.948	0	1	DAAF	
O=C(O)CC[C@H](NC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)O	14586468	LOSIPCYWORXTAW-JPVWNNTFSA-N	311.287	-3.670	0	1	DAAF	biogenic
NC[C@@H]1C[C@@H](O)[C@@H](N)[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)O1	33823844	NOBINJIDZDKGAE-LVUKIDGWSA-N	306.363	-4.086	0	1	DAAF	in-vitro
OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O	35823861	SLCZDPXCZLKLKY-RKQHYHRCSA-N	307.306	-1.083	0	1	DAAF	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](OP(=O)(O)O)O2)cc1F	36175518	GUSUGGMZODUXJY-ZDLURKLDSA-N	312.146	-1.609	0	1	DAAF	
CNC(=O)c1cn([C@H]2[C@@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1	40527392	PIWQODSKVOVSJH-HTFKAIDBSA-N	318.355	-2.019	0	1	DAAF	
OC[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]1O	238775862	YUSNDFRUEQZBJG-FETAFFCHSA-N	314.287	-5.122	0	1	DAAF	
O=C(O)c1ccc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356603136	ZABGRNGGJZBHDJ-OQEOFVATSA-N	316.262	-1.731	0	1	DAAF	
COCN(COC)C1=NC(=N)N[C@@H](N(COC)COC)N1	2356845523	OFRSSILWQPQZQO-SNVBAGLBSA-N	304.351	-1.227	0	1	DAAF	
Cn1c(=O)n(C)c(=O)n(CCC[S@](=O)CC(N)=O)c1=O	84706698	VLORMGUWDLBYDQ-HXUWFJFHSA-N	304.328	-3.130	0	1	DAAF	
NC(=O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	96095508	NDTKDIHNHOGSJI-JJNLEZRASA-N	324.297	-2.665	0	1	DAAF	in-vitro
O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257527731	QYNRIDLOTGRNML-FYQVGARZSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
CCCCNC(=S)N1C[C@H](NC(C)=O)[C@H](O)[C@H](O)[C@H]1CO	1772617963	ZTLWCGULEPATOC-WHOHXGKFSA-N	319.427	-1.436	0	1	DAAF	
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC2=CC[C@@H](N)C(=O)[C@H]21)C(=O)O	2356531221	SOPAHPGXYDUTGN-SDNRWEOFSA-N	307.306	-1.540	0	1	DAAF	
Nc1ncnc2c1c(C(=O)O)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4824742	WZXVKMQZIUJYSL-TXRROPDSSA-N	310.266	-1.677	0	1	DAAF	
COC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COC(=O)c1ccccc1	2356543897	VNPBJQDTDJCFFC-RNJOBUHISA-N	300.307	-1.067	0	1	DAAF	
NC1=NC(=O)[C@@H]2[C@@H](N=CN2CCOCP(=O)(O)O)C(O)=N1	27418936	GBCLSYVVOSOAKX-RITPCOANSA-N	319.214	-1.969	0	1	DAAF	
O=C(O)[C@H]1C[C@@H](O)[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O1	83921291	DZLSLQGZUPNZTP-KUEDWCCWSA-N	314.250	-2.602	0	1	DAAF	in-vitro
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(=O)[nH]c(=O)c1-2	198963274	DXCHBDNCTNTTGX-BHBWVORQSA-N	311.254	-3.375	0	1	DAAF	
NC1=N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	261527151	CFMYXEVWODSLAX-HZPWMZLDSA-N	319.270	-5.520	0	1	DAAF	investigational
COC(=O)c1cn([C@H]2[C@@H](O)[C@H](SC)O[C@H](CO)[C@@H]2O)nn1	28107849	BXGNCMNGDGUSTO-DZEUPHNYSA-N	319.339	-1.592	0	1	DAAF	
OC[C@@H]1O[C@@H](OCCc2cccc(O)c2)[C@H](O)[C@H](O)[C@@H]1O	85909594	DIGNKQFJIIKEBA-RYMFRWLXSA-N	300.307	-1.249	0	1	DAAF	in-man
Cc1cc2[nH]c(=O)c(=O)n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1C	137083821	SLOQSNHEHSCLGS-YNEHKIRRSA-N	324.333	-1.618	0	1	DAAF	
CC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	2178319851	DCCJHZKQNIFNNA-MBJXGIAVSA-N	313.306	-1.176	0	1	DAAF	
C[C@@]1(O)[C@H]2C[C@@]3(C(=CC[C@]3(C)O)C1(CO)CO)[C@@H](O)C(=O)O2	2356481457	QMGMGRBONMRZLD-YWDRAGGISA-N	314.334	-1.534	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H]1O	2356487999	VEXXNWQUANSCBT-VUFAJDLGSA-N	312.271	-4.758	0	1	DAAF	
CC[C@@H](CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356676373	RPOFRRIWKBGKCV-WWBIDZNWSA-N	308.371	-1.010	0	1	DAAF	
O=C(O)/C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C1\C=CCC1	34639808	NTGRMYTXYZZTFO-UIEKHVDNSA-N	302.279	-1.508	0	1	DAAF	
NC(=O)c1nnc2n1C[C@H](O)[C@@H](O)Cc1cc(O)cc(O)c1-2	117693687	GHBMMTCVYXKERT-CBAPKCEASA-N	306.278	-1.267	0	1	DAAF	
CC(=O)NC[C@@H](O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	169335341	MCMMVFHXJVCWNK-ZDCRXTMVSA-N	313.310	-2.010	0	1	DAAF	
O=C(N[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)c1cccs1	26972545	NUQNLONPCIGJKB-XWMFUOCPSA-N	303.292	-1.630	0	1	DAAF	
NSc1nc(N)nc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48999683	CJLGKICMXLNQBD-IBNKKVAHSA-N	313.339	-1.409	0	1	DAAF	
NCC(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	58631680	XJJYXFHVLHMVGL-MUIQIWNUSA-N	323.313	-2.897	0	1	DAAF	in-vitro
C[C@@H]1C(=O)[C@@]2(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@H]1C2	104361710	PDFITCQLYDDVKZ-UAYPHFDISA-N	316.350	-1.192	0	1	DAAF	in-man
O=P(O)(O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O	253712201	SUOVZHSCVZEZAV-DPJOLKNXSA-N	324.115	-2.571	0	1	DAAF	
N[C@H](CCCCNC[C@@]1(O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	100823347	ZAWLGBRDVQURAK-RACFRTOFSA-N	308.331	-3.040	0	1	DAAF	endogenous,in-man
O=C(O)[C@H](O)CCN[C@H](CCN1CC[C@@H]1C(=O)O)C(=O)O	14610454	CUZKLRTTYZOCSD-IWSPIJDZSA-N	304.299	-1.586	0	1	DAAF	endogenous,in-man
O=C(O)CCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1	49071527	VNZVDXKIKMEONJ-NBIDRCSRSA-N	317.298	-2.342	0	1	DAAF	
N=C(N)NCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O	96917173	VORFWIJIZLIOII-DTWKUNHWSA-N	310.362	-2.487	0	1	DAAF	
CCCCOC(=O)C[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14444624	YUPCLHHTUNDMAN-MBVKLORRSA-N	322.354	-1.075	0	1	DAAF	endogenous,in-man
CC(C)C[C@@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356734406	MJPKMDAPFRGJGV-RKDXNWHRSA-N	314.342	-1.913	0	1	DAAF	
O=c1[nH][nH]c(=O)n1Cc1cccc(Cn2c(=O)[nH][nH]c2=O)c1	1858625	LPAMGKMXPWSRIP-UHFFFAOYSA-N	304.266	-1.861	0	1	DAAF	
CC(=O)Nc1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	96900660	MUJQKPWRRZPWNI-DGTMBMJNSA-N	313.306	-1.176	0	1	DAAF	
O=c1ccn([C@H]2O[C@H](CO)[C@@H](P(=O)(O)O)[C@@H]2O)c(=O)[nH]1	1647084	GLFLOZNLDYSPKW-APTPUMFKSA-N	308.183	-2.667	0	1	DAAF	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1	3875253	FOGRQMPFHUHIGU-MLQRGLMKSA-N	324.182	-2.735	0	1	DAAF	
CNC(=O)[C@]12CN[C@H]([C@@H]1O)[C@H](n1cnc3c(N)ncnc31)O2	28864990	UUYOUVMXXJXTSP-HIIXZRBRSA-N	305.298	-2.245	0	1	DAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCN	29559982	RWOKVKHAKMWQPW-MNOVXSKESA-N	315.418	-1.281	0	1	DAAF	
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356535408	YNHLBDYXAQJXAN-MAFWACONSA-N	312.271	-4.758	0	1	DAAF	
O=C1N[C@@H]2C(=C[C@@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	14612409	LZAZURSABQIKGB-XYHAGOFUSA-N	307.258	-1.287	0	1	DAAF	biogenic,in-vitro
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(N)=O)[C@H]1NC(C)=O	60292646	RDTUJRBFQHDOEJ-PKKPQKKZSA-N	306.315	-2.525	0	1	DAAF	in-vitro
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	238742387	NTQWZXRSBBGWFC-LXUZWNOISA-N	312.271	-4.758	0	1	DAAF	
COCc1cn(C[C@@H]2C[C@H](NS(C)(=O)=O)[C@@H](O)[C@@H]2O)nn1	2356290565	WPAYHOIPAJDWSU-CPOMMVLXSA-N	320.371	-1.916	0	1	DAAF	
NC(=O)Cc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5538935	QAFWZXHDJZQDCC-VVDAWIDVSA-N	324.297	-2.952	0	1	DAAF	
O=c1ccn([C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1	12502496	FOGRQMPFHUHIGU-APTPUMFKSA-N	324.182	-2.735	0	1	DAAF	
NCC(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O	28571227	FVOTXFYXMKNJIH-FXQIFTODSA-N	316.314	-2.693	0	1	DAAF	in-vivo
C[C@H]1O[C@@H](n2cnc3c([S@](N)=O)nc(N)nc32)[C@H](O)[C@@H]1O	49112514	WRTXNEGYBLKACV-CTWVNSHJSA-N	314.327	-1.971	0	1	DAAF	
CC(=O)NC[C@H](O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	169335340	MCMMVFHXJVCWNK-MMWGEVLESA-N	313.310	-2.010	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ccncc2)[C@H]1O	2356287136	CSFOGLYALYASDT-SDDRHHMPSA-N	301.368	-1.151	0	1	DAAF	
CSCC[C@H](NC[C@]1(O)O[C@H](CO)[C@H](O)[C@H]1O)C(=O)O	2356505630	KEGDHFMPWJTRFP-WNIYITNYSA-N	311.356	-2.416	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14502864	XEYDWXMYBFXGFT-SWTDPAGASA-N	314.290	-1.508	0	1	DAAF	endogenous,in-man
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](P(=O)(O)O)[C@@H]2O)c(=O)[nH]1	31870605	GLFLOZNLDYSPKW-ZAKLUEHWSA-N	308.183	-2.667	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)O[C@H]([C@@H](O)CO)[C@@H]1O	587406910	FMPVPFWGKPNTER-QMPIGLIWSA-N	323.301	-1.079	0	1	DAAF	
CC1=C(CO)[C@H](CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356380700	OOKKJUJJHAYTGD-KAEIUNMGSA-N	318.366	-1.088	0	1	DAAF	
CC1=C(CO)[C@H](CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356380701	OOKKJUJJHAYTGD-LKAWMXSOSA-N	318.366	-1.088	0	1	DAAF	
O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356509490	QYNRIDLOTGRNML-RTSIFOONSA-N	312.271	-4.758	0	1	DAAF	
O=C1N[C@H]2C(=C[C@@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	14612411	LZAZURSABQIKGB-RVTHAPOHSA-N	307.258	-1.287	0	1	DAAF	
NCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	142112347	CIRZPBJQRGALMW-RFSPMECJSA-N	306.359	-2.188	0	1	DAAF	
C[C@H](O)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)(C)O	2356348029	WEZOTHIZHDZTOB-KJWJVKQFSA-N	301.339	-1.255	0	1	DAAF	
Cc1cc2[nH]c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	137083773	SLOQSNHEHSCLGS-XQQFMLRXSA-N	324.333	-1.618	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	238774632	VMJSQSHKQAWVBB-RKQHYHRCSA-N	316.306	-1.543	0	1	DAAF	
CC(C)[C@@H](NC(=O)[C@@H](CN)NC(=O)C=CC(N)=O)C(=O)O	2356422806	IRWJJINNIZZEIB-GMSGAONNSA-N	300.315	-2.303	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356691718	VCTBNHVCBSUQPG-CXKRRUSVSA-N	312.271	-4.758	0	1	DAAF	
CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13834669	DYUUBGFOLQRPCY-IOSLPCCCSA-N	310.314	-1.548	0	1	DAAF	
Cc1cn([C@@H]2CCN(C(=O)CP(=O)(O)O)C2)c(=O)[nH]c1=O	45366208	JFVJTQFNNUVXIS-MRVPVSSYSA-N	317.238	-1.204	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	86005649	BUEBVQCTEJTADB-NCHMPSLESA-N	312.271	-4.758	0	1	DAAF	in-man
N=C(NCCC[C@H](N)C(=O)N[C@H](CCN)C(N)=O)N[N+](=O)[O-]	12501143	KUZKVXUOMSVPOA-NKWVEPMBSA-N	318.338	-3.282	0	1	DAAF	in-vivo
O=C1C=C2CC[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]2O1	2356438547	JTPBTBPQTYCEQH-NTLAHAQOSA-N	316.306	-1.793	0	1	DAAF	
CO[C@@H]1O[C@H](C)[C@](O)([C@@H](O)C[C@@H](OC)[C@H](O)[C@@H](C)O)C[C@@H]1O	2356766404	DPJADXJMXJQMMX-QTGWYDPFSA-N	324.370	-1.633	0	1	DAAF	
C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	87527629	CQHWROCHCWOEOA-LBGGPIGOSA-N	310.299	-3.342	0	1	DAAF	in-vitro
CS(=O)(=O)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@H]1O	2356295139	TUWYJKLUYPZEKI-LSKIRQOJSA-N	316.383	-1.185	0	1	DAAF	
O=C(O)[C@H](Cc1cnc[nH]1)NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O	2356373180	UCRYORFHYVRBIO-FOKACVKASA-N	317.298	-3.204	0	1	DAAF	
CNCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]c1=O	14590231	HXVKEKIORVUWDR-ODXREFDESA-N	303.340	-1.763	0	1	DAAF	
C[C@@H]1[C@H](O)C=C2[C@@]13C[C@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C	137530910	HXUUMNXQBBQBOJ-FCCJVHKZSA-N	310.302	-1.106	0	1	DAAF	
CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(=O)[nH]c(=O)[nH]c43)[C@H]2O1	238774495	NTPNWZDFSVOISL-RYVZHVEOSA-N	324.293	-1.177	0	1	DAAF	
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O	1911579677	HPBHXLRPKKQCNT-IUCAKERBSA-N	317.346	-3.691	0	1	DAAF	
COC(=O)Cn1cc(C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1	35964973	SFMSUXKSXHNWMK-FVQWSSJJSA-N	317.298	-3.164	0	1	DAAF	
CCCCCCS(=O)(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	66124492	SROORBDBUHCJSN-LDMBFOFVSA-N	312.384	-1.219	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2ccccc2O)[C@@H](O)[C@H](O)[C@H]1O	2356522939	ZYGRMYIEMYKEIT-XHJNMGKDSA-N	300.307	-1.249	0	1	DAAF	
O=c1ccn([C@@H]2O[C@H](OCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	73293048	WRHHYDLLFIODTO-CWKFCGSDSA-N	324.182	-2.735	0	1	DAAF	
N[C@H](C(=O)O)[C@@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	83923929	TZQKKPBFBDTCRN-KPRJIFDWSA-N	317.254	-3.940	0	1	DAAF	in-vitro
OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c1	238746335	AWHHJEGHYHOVRN-KSSYENDESA-N	302.279	-1.937	0	1	DAAF	
OC[C@H]1O[C@@H](Oc2nnn(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O	1911573131	BRGABGVPIROVHX-ZIQFBCGOSA-N	324.293	-2.159	0	1	DAAF	
C[C@H](O)[C@@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356505311	AAJDHOXHRGMSLB-JIHIYPPSSA-N	324.370	-2.039	0	1	DAAF	
N=C1NC(=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](N)N1	2356719102	OJXJYCZNYLAJJN-ZIEKAODASA-N	306.275	-4.890	0	1	DAAF	
COC(=O)c1cn([C@@H]2[C@@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1	40527567	BXGNCMNGDGUSTO-KSFAHDSMSA-N	319.339	-1.592	0	1	DAAF	
CCC(=O)O[C@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO	169335578	MILRIFJXSSVLHO-LEGDSPTNSA-N	323.309	-1.019	0	1	DAAF	
C[C@@]1(O)[C@H]2C[C@@]3(C(=CC[C@]3(C)O)C1(CO)CO)[C@H](O)C(=O)O2	2356481455	QMGMGRBONMRZLD-JNPGXQBXSA-N	314.334	-1.534	0	1	DAAF	
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1N	27417011	HZSUPBZMAVCLJF-SUNGNLGOSA-N	300.706	-1.360	0	1	DAAF	
Nc1n[nH]c(=O)c2c1c(Cl)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49089613	SJIYHGBQUCNHKW-QIDLLAIKSA-N	316.701	-1.428	0	1	DAAF	
CNC(=O)c1cn([C@@H]2[C@H](O)[C@H](CO)O[C@@H](SC)[C@@H]2O)nn1	253638206	PIWQODSKVOVSJH-FNBUAPEOSA-N	318.355	-2.019	0	1	DAAF	
O=C(O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	86025744	PRBPGFIPERGSFI-KXEMTNKZSA-N	314.290	-1.371	0	1	DAAF	in-man
O=C(O)C1=C[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)C1	2356419708	BAXKWEHXZWXSOG-TYAALDSYSA-N	306.267	-3.053	0	1	DAAF	
CCO[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O	28878543	JVNNROMVCVMFNI-NSQYCNMKSA-N	319.310	-2.022	0	1	DAAF	
C[C@@]1(N)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1ccc2c(N)ncnn12	148179559	KHDJTEXYHBRYCZ-DXLKZPDWSA-N	304.310	-1.500	0	1	DAAF	
COC1=C[C@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@@H]1[C@@H]3C(=O)NC(=O)[C@H]3[C@@H]21	253703237	NYSWBHNBHPPOIS-IVUSGCKQSA-N	302.286	-1.200	0	1	DAAF	
CC1=C(CO)[C@@H](CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356380703	OOKKJUJJHAYTGD-ZUUOWARBSA-N	318.366	-1.088	0	1	DAAF	
C[C@]1(O)CC[C@@]2(O)[C@@]13C[C@@H]1O[C@](O)(OC[C@@]2(C)[C@@]1(C)O)[C@@H]3O	2356464378	HVHCDIWXQWEJOU-YVSNZFKYSA-N	316.350	-1.154	0	1	DAAF	
NCC[C@@H](N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	59066578	QVALTNMXXFDWHK-KWGHVAAJSA-N	323.357	-1.906	0	1	DAAF	in-vitro,metabolite
Nc1ccc(-c2noc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1	96902261	AAXRJJSRYHZJCJ-RMPHRYRLSA-N	323.305	-1.166	0	1	DAAF	
O=C1N[C@@H]2[C@@H](C[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	14612422	SBTGHBALOCEVOR-NHKPINKTSA-N	309.274	-1.197	0	1	DAAF	
Cc1nc2n(C)c3[nH]cnc3c(=O)n2c1C[C@H](O)[C@H](N)C(=O)O	14884831	YINRDGUEQYDEDR-YUMQZZPRSA-N	320.309	-1.467	0	1	DAAF	biogenic
C[C@@H](O)[C@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	17214371	XKGFBXMVLNFKCK-LNSOWFDVSA-N	310.259	-3.395	0	1	DAAF	
NC(=O)c1[nH]nc([C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c1O	26666633	JCKHDECTQGFJEJ-LZGFEYGMSA-N	321.182	-1.469	0	1	DAAF	
C[C@@H](O)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	58638689	IXJMOIFMGWFZBQ-ACQOQSQZSA-N	303.204	-3.169	0	1	DAAF	in-vitro
COc1nc(N)c(N[C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1C	95562773	JIIKLRHHEVLBIC-XDFMIENOSA-N	302.287	-2.778	0	1	DAAF	
O=C(O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	106900103	XSSDYIMYZONMBL-VDWIVTDKSA-N	300.263	-1.437	0	1	DAAF	
CCCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](Cn1nnnc1C)N2C	618012526	OIPUNAZJOJONJV-VWYCJHECSA-N	322.373	-1.111	0	1	DAAF	
CS(=O)(=O)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@@H]1O	2356295140	TUWYJKLUYPZEKI-PKZYVASSSA-N	316.383	-1.185	0	1	DAAF	
CN[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@@H]1O	14418161	DVXGTBWBYFEERZ-HVCLTNNCSA-N	308.342	-1.269	0	1	DAAF	biogenic
COCc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	13861862	ZJHNDQUUWCFZHG-JJNLEZRASA-N	311.298	-1.834	0	1	DAAF	
Cn1c(=O)c2c(ncn2CCCOP(=O)(O)O)n(C)c1=O	26645882	PQXCPWAIPSBEAP-UHFFFAOYSA-N	318.226	-1.067	0	1	DAAF	
C[C@H](O)Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	39175910	ZKJQHGCVBWLPKD-UKDWCIGCSA-N	314.334	-1.211	0	1	DAAF	
C[C@@H](O)[C@H]1O[C@@H](n2cc(C(=N)N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49019237	HDMOZNFHABFACL-OOPYOLJMSA-N	323.309	-1.991	0	1	DAAF	
O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CO[C@@H]3[C@H]1CN[C@@H]2C(=O)O	49803401	CJFLTILDUCULHG-NMTMTVDKSA-N	303.267	-2.608	0	1	DAAF	
OC[C@H](O)[C@H](O)[C@H](O)c1cncc(C[C@H](O)[C@H](O)CO)n1	100823366	MBHUNOHYVYVNIP-MJDLHHQISA-N	304.299	-3.519	0	1	DAAF	endogenous,in-man
NC(=O)c1nnc2n1C[C@@H](O)[C@H](O)Cc1cc(O)cc(O)c1-2	117693690	GHBMMTCVYXKERT-VXNVDRBHSA-N	306.278	-1.267	0	1	DAAF	
N=C1N[C@@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@@]3(O)CO	4262009	CFMYXEVWODSLAX-LEWJIXKFSA-N	319.270	-5.310	0	1	DAAF	in-vitro
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O	59846622	SYJXFKPQNSDJLI-FPJDSABISA-N	322.362	-5.116	0	1	DAAF	in-vitro
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]cnc31)[C@H](O)[C@@H]2O	26381240	QGRXLATXDZZJNU-XEMBYONJSA-N	305.294	-1.852	0	1	DAAF	
O=C(O)CC[C@@H](NC(=O)CP(=O)(O)O)P(=O)(O)O	28104240	BEIKTXYFTMUZPT-YFKPBYRVSA-N	305.116	-1.351	0	1	DAAF	
OC[C@@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356538667	MXFNFDZCYXYDOE-IHJWBSGMSA-N	312.271	-4.758	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCCCC1	2356859435	SUOKKTVXNVSJOV-WHOHXGKFSA-N	308.400	-1.489	0	1	DAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(N)nc1=O	33821371	LBQNUQWNLDITAW-XLPZGREQSA-N	321.226	-1.108	0	1	DAAF	in-vitro
O=C1NN[C@H](SC[C@@H]2NC(=O)[C@@H]3CCCC[C@H]3N2)C(=O)N1	618013200	MMGGVTJKFGDUDM-HGIWHZBTSA-N	313.383	-1.006	0	1	DAAF	
O=C(O)[C@H](Cc1cnc[nH]1)NC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O	2356373182	UCRYORFHYVRBIO-SSSAOXCUSA-N	317.298	-3.204	0	1	DAAF	
CC(=O)c1ccc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356695111	UEIZKRYEGCOJBJ-BJJPWKGXSA-N	314.290	-1.227	0	1	DAAF	
O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1	13835495	YKOWBJJOJNGCAD-SHYZEUOFSA-N	323.198	-1.198	0	1	DAAF	in-vitro
Nc1nc(Cl)c2nnn([C@@H]3C[C@H](CO)[C@H](O)[C@H]3O)c2n1	33815363	OGDHXDCHRQQLSX-SOWDYBQPSA-N	300.706	-1.268	0	1	DAAF	
COC(=O)CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356669567	HEBUDIJNELBPBV-OXPBOJLVSA-N	308.327	-1.608	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	15206283	YNHLBDYXAQJXAN-FNDAOGFPSA-N	312.271	-4.758	0	1	DAAF	
Nc1nc(=O)c2ncn([C@@H]3O[C@@]4(CO)CCO[C@@H]3[C@@H]4O)c2[nH]1	165126023	KZYBLDAMRPSLLY-BQIHAETKSA-N	309.282	-1.889	0	1	DAAF	
NCC(=O)N1CSC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O	34789095	GBJFYMUVXGJITE-BQBZGAKWSA-N	319.339	-1.719	0	1	DAAF	
O=P(O)(O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H]1O	253712195	SUOVZHSCVZEZAV-CXHRGSOZSA-N	324.115	-2.571	0	1	DAAF	
Cn1nc(N)c2cn([C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c3ncnc1c23	26499359	HOGVTUZUJGHKPL-KKJHZKEVSA-N	320.309	-1.488	0	1	DAAF	
N=C1N[C@H](O)[C@H]2[C@@H]3O[C@]4(O)O[C@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	104061874	CFMYXEVWODSLAX-KDCAHEQLSA-N	319.270	-5.310	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1O	13514788	ZQYXKIGZDRIQRE-UBKIQSJTSA-N	324.182	-2.000	0	1	DAAF	in-vitro
CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)NCC(=O)O	13778804	GJTOJTISYXBEID-LQQYEPNUSA-N	301.255	-2.614	0	1	DAAF	
O=c1[nH]c(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13783903	NDSPCQCIHGSYAS-ICKFSKTQSA-N	302.674	-1.616	0	1	DAAF	
CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)/C=C/C(N)=O)C(=O)O	139979343	IRWJJINNIZZEIB-BRUQVKLWSA-N	300.315	-2.303	0	1	DAAF	
O=C(/C=C\c1ccc(O)cc1)OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O	238789157	RDNRPPQDNQOCBZ-VIWFDGPASA-N	324.285	-1.043	0	1	DAAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	17380433	DSBXPCZHPGLLES-FULWYAMNSA-N	301.690	-1.327	0	3	DAAF	
N[C@@H](CCCCN[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	14584033	CFQJLIHMLCPJQF-KIOSUUARSA-N	322.314	-2.950	0	1	DAAF	in-man
OC[C@H](N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	25994249	IXFTUTFRGNVOPW-WCBJTDJXSA-N	313.350	-2.112	0	1	DAAF	
C[C@H](O)[C@H]1O[C@H](n2cc(C(=N)N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	48999987	HDMOZNFHABFACL-YSPKSDBFSA-N	323.309	-1.991	0	1	DAAF	
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O	59846621	SYJXFKPQNSDJLI-BVZHIPCCSA-N	322.362	-5.116	0	1	DAAF	in-vitro
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC2=CC[C@H](N)C(=O)[C@H]21)C(=O)O	2356531222	SOPAHPGXYDUTGN-UYAYMFIHSA-N	307.306	-1.540	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]2O)cc1F	25964620	NXEADJBLBYYPHZ-UNGCPHIMSA-N	307.190	-2.497	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1	28876621	NJRVVFURCKKXOD-VCXOXUAUSA-N	323.298	-3.218	0	1	DAAF	
O=c1ccn([C@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	49052539	DXQKTRQJVCDPDC-JBBNEOJLSA-N	308.183	-2.667	0	1	DAAF	
COC1=C[C@H]2[C@H]3[C@@H]4C(=O)NC(=O)[C@@H]4[C@@H]3[C@@H]1[C@@H]1C(=O)NC(=O)[C@@H]12	169369916	NYSWBHNBHPPOIS-KANNRMPRSA-N	302.286	-1.200	0	1	DAAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)O	13646345	GZGFSPWOMUKKCV-NAKRPEOUSA-N	315.370	-1.088	0	1	DAAF	
Cn1cnc2c(N(CCO)CCO)nc(NCC(N)=O)nc21	13863611	JSFMHHZVHXIZKP-UHFFFAOYSA-N	309.330	-1.949	0	1	DAAF	
OCC1=C[C@@H](N[C@@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	14689488	OCTNNXHKAOLDJL-KTWCNNAVSA-N	321.326	-4.559	0	1	DAAF	
C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NC[P@](C)(=O)O	27557034	JQMYVJBOURPVKL-NKWVEPMBSA-N	309.259	-1.343	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)OC[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	238741898	NTQWZXRSBBGWFC-ZQQHDKTJSA-N	312.271	-4.758	0	1	DAAF	
Cn1c(=O)n(CC(=O)N[C@@H](CO)C(=O)O)c(=O)c2ccccc21	1857749248	ZGRDTVMSJXXQKY-VIFPVBQESA-N	321.289	-1.738	0	1	DAAF	
OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356413027	KMIKSOYDDIZGBV-QZCDZGDFSA-N	312.271	-4.758	0	1	DAAF	
CNC(=O)N1CCN(C(=O)NC)CCN(C(=O)NC)CC1	5922488	HLGHYUOELXTGQD-UHFFFAOYSA-N	300.363	-1.076	0	1	DAAF	
O=C1NNC(=O)[C@@H]2[C@@H](N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	49021383	MEKVVFMFHIEVED-OWTNSLFHSA-N	301.259	-4.192	0	1	DAAF	
CCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1	95586545	DCXYDRCGDUSKLP-UHFFFAOYSA-O	301.152	-1.203	0	1	DAAF	
COc1cc2c3c(c1)O[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](C2)C3=O	587456159	SBQWIPQIDPIOJW-RKADHFOPSA-N	310.302	-1.114	0	1	DAAF	
OC[C@@H]1NCC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356386879	ZFBSYXPXCAAPOU-IIOWLWLQSA-N	309.315	-4.113	0	1	DAAF	
CC=C[C@H](O)[C@H](O)C=CC(=O)OC[C@@H](CO)[C@H](O)C(=O)OC	2356443533	OOPWNLISSIKRHD-XZUYRWCXSA-N	318.322	-1.474	0	1	DAAF	
CC(C)C[C@H](CN)CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	49784249	YNMVKBANMAUEMA-NYUZBCECSA-N	320.386	-2.086	0	1	DAAF	
NC(=O)CC[C@H](NCC(=O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)O	2356551215	UXVGPBLLNUTXSC-YNAXYJCJSA-N	308.287	-4.061	0	1	DAAF	
CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	13507511	ZACCARJKGXAGOS-IUCAKERBSA-N	317.342	-1.090	0	1	DAAF	
CC(=O)NCCC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	15261544	JAAJGIIASALJIT-RKDXNWHRSA-N	303.315	-1.336	0	1	DAAF	endogenous,in-man
N[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)O[C@@H]1CO	27997253	WZVDOANMUPJDJO-FSDSQADBSA-N	306.116	-1.094	0	1	DAAF	
CO[C@@H]1O[C@H](Cn2cc(CCCO)nn2)[C@H](O)[C@H](O)[C@H]1O	49068887	PNSGSUPKXZYUEV-YBXAARCKSA-N	303.315	-2.343	0	1	DAAF	
CC(=O)N[C@H]1[C@H](O)[C@@H](F)[C@H](C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO	53684366	ZQJAHJWWLQMSQT-GEFQIMLOSA-N	311.262	-3.244	0	1	DAAF	in-vivo
CC(=O)N[C@@H]1C(=O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	59064623	PJXPCJRMEMWUFY-UEWQFTGXSA-N	307.255	-3.664	0	1	DAAF	in-vitro,metabolite
COc1cccc(CCC(=O)NC[C@H]2N[C@H](CO)[C@H](O)[C@@H]2O)c1	1772650931	LSOLKJRKNUDSGQ-XOUADPBQSA-N	324.377	-1.202	0	1	DAAF	
NC(=O)CN1CCOCCOCCOCCOCCOCC1	5004123	IDTAFJDKZFOCOY-UHFFFAOYSA-N	320.386	-1.130	0	3	DAAF	
CCC[C@H](N)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O	1536385	VPAYKVCGIALSKL-MUNZNRDXSA-N	315.326	-1.471	0	1	DAAF	
NC[C@H]1O[C@H](O[C@H]2CCN[C@@H](CO)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	27848566	YBLQZBFUJDKESF-GFULLKHYSA-N	320.390	-3.824	0	1	DAAF	
C[S@@](=O)c1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	38882332	YXZYBDDWOHPFBO-CBSVVXIJSA-N	313.339	-1.213	0	1	DAAF	
Nc1ccn([C@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	48998431	MTXDYKYUEOVJAS-JBBNEOJLSA-N	307.199	-2.378	0	1	DAAF	
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@H]1O	49069112	UQSFUQLWOVFBKX-LTVFLDSHSA-N	318.351	-1.427	0	1	DAAF	
CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)NO)C=C[C@H]1OC(C)=O	299818647	AABRCNRVOVLRHF-BBBLOLIVSA-N	324.311	-1.425	0	1	DAAF	
O=C(Oc1c[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O	2356469987	KGXOHVOUKNLUNP-HKUMRIAESA-N	309.274	-1.125	0	1	DAAF	
CC=C[S@](=O)C[C@H](NC=C1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)O	2356846713	OQAFURZDHYCZMF-DGMTXJAOSA-N	321.351	-1.734	0	1	DAAF	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@H](=O)O)C(=O)O	14859717	BXWMLAHBZRVRLB-ACZMJKKPSA-N	309.259	-1.735	0	1	DAAF	biogenic
Nc1nc2c(ncn2O[C@H](/C=C/P(=O)(O)O)CO)c(=O)[nH]1	28764804	HCQFOWICUCFJOA-INIHDHCDSA-N	317.198	-1.817	0	1	DAAF	
C[C@H](O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	49792966	JYIAJJSNXKIKNO-LXCDSUQKSA-N	310.310	-1.322	0	1	DAAF	
Cn1c(=O)[nH]c2c(nc(N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N	101997727	XGUNTVFDGAOHBP-UUOKFMHZSA-N	312.286	-3.264	0	1	DAAF	
CC=C[S@](=O)C[C@H](NC=C1OC[C@H](O)[C@H](O)[C@@H]1O)C(=O)O	2356846714	OQAFURZDHYCZMF-KGZZDKQNSA-N	321.351	-1.734	0	1	DAAF	
O=C(O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	8380134	TZPBMNKOLMSJPF-YHMTXAQFSA-N	300.263	-1.437	0	1	DAAF	in-man
O=C1NN[C@H](SC[C@@H]2NC(=O)[C@H]3CCCC[C@H]3N2)C(=O)N1	618013204	MMGGVTJKFGDUDM-MCHASIABSA-N	313.383	-1.006	0	1	DAAF	
OCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356634184	AWHHJEGHYHOVRN-FHUSYTEZSA-N	302.279	-1.937	0	1	DAAF	
Cc1cn(CO[C@@H](CP(=O)(O)O)[C@H](O)CO)c(=O)[nH]c1=O	33496022	AKTOMHJHOYJVRE-SFYZADRCSA-N	324.226	-2.281	0	1	DAAF	
N=C(N)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	48998809	VSOZIGGCWCHLQA-BBBNYMBOSA-N	309.286	-2.696	0	1	DAAF	
Nc1ncnc2c1c(=O)ccn2[C@@H]1OC(CO)(CO)[C@@H](O)[C@H]1O	49792479	KBAQAPDSVKDMKH-VDDIYKPWSA-N	324.293	-2.652	0	1	DAAF	
C[C@@H]1O[C@H](O)C[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257553836	UIPSXNOAHVTGSV-SMLUKNQTSA-N	310.299	-3.340	0	1	DAAF	
Nc1nc2c([nH]c(=S)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	2115964	KZELNMSPWPFAEB-RUVBSYQFSA-N	315.311	-2.024	0	1	DAAF	
NC(=O)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356390171	SKIWWRXWLIRPOP-PWBIQZBHSA-N	313.306	-1.971	0	1	DAAF	
N=C(N)N[C@H]1[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](N)[C@H]1O	2356654255	YFFQDNQRUIYSNO-ZRLKHTKASA-N	300.208	-4.260	0	1	DAAF	
O=C1C(=O)[C@H](O)[C@@H](CO)O[C@@H]1OCCc1ccc(O)c(O)c1	14438825	YLCIIGMCDMDYJF-GYSYKLTISA-N	312.274	-1.127	0	1	DAAF	biogenic
Cc1cn([C@@H]2O[C@H](CO)[C@H](n3ccnc3)[C@@H]2O)c(=O)[nH]c1=O	28001067	XXRJCZKYYMVQTJ-FYLLDIAZSA-N	308.294	-1.467	0	1	DAAF	
COc1cc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356575698	XNUBWLDOGBNCKT-XHJNMGKDSA-N	316.306	-1.283	0	1	DAAF	
N[C@H](C(=O)O)[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](O)[C@H]1O	2356716744	WVYFLDVKPMJGQZ-FPJCOBNTSA-N	305.218	-2.881	0	1	DAAF	
CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](N2CCN(C)CC2)[C@H]1O	2356817139	DHXPGXHJGNRRBV-KVSVUVNWSA-N	314.386	-1.594	0	1	DAAF	
O=C1C[C@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@H]([C@H](O)CO)[C@H]2O	17421175	JVCLQSJXGOABTC-WHLPLNIVSA-N	324.285	-1.199	0	1	DAAF	
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	64633487	MRAAUGYJHQVNBA-USBIVCFNSA-N	312.271	-4.757	0	1	DAAF	in-vitro
N[C@H](CCCCN[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	100822080	CFQJLIHMLCPJQF-NLQNWPTQSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
O=C(O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(=O)O	238744534	LOSIPCYWORXTAW-ZABDLSDTSA-N	311.287	-3.670	0	1	DAAF	
COC(=O)[C@H](N)CCSCC(=O)NCP(=O)(O)O	38277532	ITZVFAMDXALONR-ZCFIWIBFSA-N	300.273	-1.139	0	1	DAAF	
C[C@H](N)C(=O)N[C@@H](CCO)C(=O)N[C@H](CC(=O)O)C(=O)O	2356623907	OGSAEMMXCPDVRH-LYFYHCNISA-N	305.287	-2.755	0	1	DAAF	
N=C(NN)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH]c(=O)c12	84712938	DZCIHXWTHQSZCM-GVYNHYCVSA-N	324.297	-2.875	0	1	DAAF	
CC[C@H]1CC[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1	49583092	NIFSXMTZZIQERU-UKZTVZDSSA-N	321.370	-2.306	0	1	DAAF	
CC(=O)N[C@H]([C@@H](O)C[C@H](O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO	141946561	REORMAHRVILHOU-HQBQHRAMSA-N	311.287	-4.237	0	1	DAAF	in-vitro
C[C@H](C[C@@H]1CC=CC(=O)O1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356505793	PVELSPIMHJCNLK-LWBXTXGISA-N	318.322	-1.547	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	2356544856	GMIAWATVTRICKZ-KOXXWFEWSA-N	312.271	-4.758	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)C=C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356751472	ILKCZSIFTWFKAX-JJAPDWJYSA-N	308.283	-4.176	0	1	DAAF	
Nc1nc2c(ncn2[C@@H]2O[C@H]3C[C@@H](C(=O)O)O[C@H]3[C@H]2O)c(=O)[nH]1	28227446	QRRRHHVRXFWNFW-BQEBDSLYSA-N	323.265	-1.798	0	1	DAAF	
COC[C@@H](O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	34307202	YUUTWAZLLSLQNG-SGIHWFKDSA-N	302.283	-2.143	0	1	DAAF	
CN(CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)C(=N)N	13800585	FCHMBSURKDQMKR-IZZDOVSWSA-N	307.361	-2.618	0	1	DAAF	
O=c1[nH]c2c(=O)[nH]c(=O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	14687095	MFGPUMDDJCTHOI-MITLYWJASA-N	300.227	-3.682	0	1	DAAF	endogenous,in-man
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	33821189	RBZIIHWPZWOIDU-FPCNFKHASA-N	321.326	-4.213	0	1	DAAF	in-vivo
O=[N+]([O-])C1=C2N(C[C@H]3COCO3)CCN2CN(CCO)C1	169305698	DUJGRQMABDZIQU-JTQLQIEISA-N	300.315	-1.312	0	1	DAAF	
OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	12153192	ILRCGYURZSFMEG-DGTMBMJNSA-N	300.307	-1.249	0	1	DAAF	biogenic,in-vitro
CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	81954228	HHBDDEZLXDKDHK-FAYBLGNRSA-N	323.309	-1.019	0	1	DAAF	in-vitro
C[C@H]1O[C@@H](OC[C@H](O)COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O	584904948	MDUJBTMCZXACIH-LTUMISQWSA-N	318.215	-2.699	0	1	DAAF	in-vitro
NS(=O)(=O)c1cccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c12	586893601	VZPXFTWAXWYGER-JGVFFNPUSA-N	301.280	-1.311	0	1	DAAF	
N[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356566043	UMXWTYBXHADELM-UKOQAFIQSA-N	324.330	-5.048	0	1	DAAF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O)[C@@H]2O)[C@@H]2N[C@@H]2[C@@H]1O	27552136	WKMVJSLNHCBTFR-QDFSABTESA-N	304.347	-4.463	0	1	DAAF	
COc1cc2c3c(c1)O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](C2)C3=O	587456155	SBQWIPQIDPIOJW-LRQZZLGCSA-N	310.302	-1.114	0	1	DAAF	
O=P(O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	2356312931	NSCLVINFVJKEKF-RSJOWCBRSA-N	310.088	-2.348	0	1	DAAF	
O=c1ccc2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc2o1	2356391310	UMXDJWMIEHQSHF-MYBUGEPTSA-N	324.285	-1.028	0	1	DAAF	
NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356872559	BCKGZPDZDXSRJT-CTHBEMJXSA-N	309.390	-1.786	0	1	DAAF	
O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCc1ccccc1	26831752	JFBIJRBPQWEESG-NAWOPXAZSA-N	313.306	-1.287	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O	205969136	PRVRMQAFLBOHCL-GEFXCWNQSA-N	313.253	-1.919	0	1	DAAF	
O=C(O)[C@@H](O)CCN[C@H](C(=O)O)[C@@H](O)CN1CC[C@@H]1C(=O)O	59065224	GJRGEVKCJPPZIT-XGEHTFHBSA-N	320.298	-2.615	0	1	DAAF	in-man
Cc1cn([C@H]2C[C@H](O)[C@@H](CCc3nnn[nH]3)O2)c(=O)[nH]c1=O	95597948	GMCVBQOEIVKWDQ-QXFUBDJGSA-N	308.298	-1.361	0	1	DAAF	
OC[C@@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]1O	238778833	DKOQIDXJOZQKIG-SBBGGFAWSA-N	324.282	-4.348	0	1	DAAF	
NC[C@H]1O[C@H](O[C@H]2C[C@H](CO)NCC[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	27845170	YMCJMMJMVULZTO-GFULLKHYSA-N	320.390	-3.824	0	1	DAAF	
C[C@@]1(O)[C@@H](CO)O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@@H]1O	49020746	KDFHOLVXHIJBCM-SKELABPMSA-N	308.294	-1.625	0	1	DAAF	
O=C1[C@H]2C3C=CC([C@@H]4C(=O)N(CO)C(=O)[C@H]34)[C@H]2C(=O)N1CO	1586045	QSVYAVFXEIKNMM-IRLGLTFLSA-N	306.274	-2.096	0	1	DAAF	
COC(=O)N/C(=C/C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	26652898	CLTKVLDWKNZFBX-WHEKYOLUSA-N	318.238	-1.255	0	1	DAAF	
C[C@]1(Cn2cc(N)nn2)[C@H](C(=O)O)[C@H]2C(=O)C[C@@H]2S1(=O)=O	29247048	LDDMNOXUAMVHDZ-MYQHRXMXSA-N	314.323	-1.294	0	1	DAAF	
CC(=O)c1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49014613	XGFZBMXFFDOTCM-BOVONTJDSA-N	309.282	-1.777	0	1	DAAF	
N[S@](=O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49112512	CVUBOZOQGQKAPH-LHKKBNDGSA-N	315.311	-2.581	0	1	DAAF	
CCO[C@@H](CCCN)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	49802480	ABARHWNPHCKXLL-URKRFGABSA-N	309.315	-2.003	0	1	DAAF	
NC1=NC(=O)[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=N1	84742523	MZWPBYBLCREJMM-LJDKSMPKSA-N	313.270	-3.682	0	1	DAAF	
NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F	13800634	PXWCLJRIMWHVSS-UHFFFAOYSA-N	304.303	-1.514	0	1	DAAF	
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC2=CC[C@H](N)C(=O)N21)C(=O)O	14637005	XSESHFKIXVTLOJ-CIUDSAMLSA-N	308.294	-2.187	0	1	DAAF	biogenic
C/C=C\[C@H](O)[C@H](O)/C=C/C(=O)OC[C@@H](CO)[C@H](O)C(=O)OC	83923792	OOPWNLISSIKRHD-HDBGYENNSA-N	318.322	-1.474	0	1	DAAF	in-vitro
CO[C@@H]1O[C@H](CNC(=O)Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	96174789	FFKQOPFXANSYLT-JSFFLRCESA-N	311.334	-1.201	0	1	DAAF	
O=C(NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CC1	96921580	UNNHVPMJFHTIDD-YVECIDJPSA-N	302.371	-1.948	0	1	DAAF	
O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCc1ccccc1	299821006	JFBIJRBPQWEESG-LBELIVKGSA-N	313.306	-1.287	0	1	DAAF	
COc1nc(O)c(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)n1	254129599	VSJOLCXIFHQZRD-RPPHCNPZSA-N	318.286	-3.015	0	3	DAAF	
C[C@@H]1CC[C@@]23O[C@@]4(O)C[C@@]12[C@@H](O)C(=O)OC[C@@]3(CO)[C@@]4(C)O	96929971	NBNBQHLNNLPHLN-YZLMLSIOSA-N	314.334	-1.089	0	1	DAAF	
NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356872560	BCKGZPDZDXSRJT-MXYBEHONSA-N	309.390	-1.786	0	1	DAAF	
Cc1cc(O)cc(O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356746552	CVVMLCYWLCXJCW-OOTJXSFTSA-N	302.279	-1.415	0	1	DAAF	
N=C1N[C@H](O)[C@@H]2C[C@](O)(CO)[C@@H]3[C@H](O)[C@]2(N1)OC(=O)[C@@H]3O	2356852699	QSPPIKMCLCIHLF-FRFURTEXSA-N	303.271	-4.233	0	1	DAAF	
Nc1nc(Cl)c2nnn([C@@H]3C[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	4984388	OGDHXDCHRQQLSX-PFFCINGUSA-N	300.706	-1.268	0	1	DAAF	
COCC(=O)NC[C@@H]1O[C@H](CC(=O)NC2CC2)[C@@H](O)[C@H]1O	2356490527	MDDCYHJOZAGZRO-DTVLGXAZSA-N	302.327	-2.093	0	1	DAAF	
CO[C@H]1C[C@@H](O)O[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356598350	NBMBWTIUOJARSX-XCEKDVKWSA-N	324.326	-2.686	0	1	DAAF	
CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)O)[C@@H](O)[C@H]1CN2C(=O)C[C@@H]2O1	3824067	KGXPMPMWKPHJBD-OFPNECHXSA-N	315.326	-2.143	0	1	DAAF	
N=C(CNC=O)N[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	12495781	PMCOGCVKOAOZQM-VXUIKNBNSA-N	313.203	-3.145	0	1	DAAF	endogenous,in-man
OCc1cccc(O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238740786	QHQPAWAPIKTLIR-XPORZQOISA-N	302.279	-1.937	0	1	DAAF	
N[C@H](CN[C@@H](CN[C@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	257620012	XFTWUNOVBCHBJR-PBXRRBTRSA-N	307.259	-3.041	0	1	DAAF	endogenous,in-man
O=C(O)CC[C@H](NC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O	13861540	VJPYIHFERPFPKO-WHFBIAKZSA-N	306.227	-1.469	0	1	DAAF	
CC(=O)O[C@@H]1C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO	13436518	DMUSQTJZYXWEJL-PRJMDXOYSA-N	309.282	-1.087	0	1	DAAF	biogenic
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(N)=O)S[C@@H]12	27630514	HKHRWODVCOCCIC-ZXHVRRQWSA-N	315.351	-1.388	0	1	DAAF	
C[C@]1(O)[C@@H](n2cc(C(N)=O)c3c(=O)[nH]cnc32)O[C@H](CO)[C@H]1O	28356255	BMCBVOVWXWCSLA-AEHGZURPSA-N	324.293	-2.175	0	1	DAAF	
N=C(N)NCCC[C@@H](N)C(=O)NC(=O)CC[C@@H](N)C(=O)O	230062862	NSSFBLAWOMFCOV-RNFRBKRXSA-N	302.335	-2.588	0	1	DAAF	endogenous,in-vitro
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	238772908	GMIAWATVTRICKZ-WTJTUCRRSA-N	312.271	-4.758	0	1	DAAF	
OC[C@@H]1N[C@H](CO[C@]2(CO)N[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356744810	JXYNHHAAWABCEU-MPCAQHSBSA-N	324.330	-5.568	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ccsc12	17259153	BXHVEARKNSUHAO-JQCUSGDOSA-N	300.292	-1.637	0	1	DAAF	
CCOc1nc(N)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48998459	IHCSLXMQJGXRTQ-KQYNXXCUSA-N	312.286	-2.186	0	1	DAAF	
O=C(O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1O)c1cc(O)c(O)c(O)c1	14684734	PFGHAFWDJYCGGF-YHPICNKRSA-N	316.262	-1.824	0	1	DAAF	biogenic
Nc1ccn([C@@H]2C=C[C@H](P(=O)(O)O)O[C@@H]2CO)c(=O)n1	28762188	RIMWJMIMBQFXCD-BHNWBGBOSA-N	303.211	-1.182	0	1	DAAF	
O=c1nc(NO)ccn1[C@@H]1C[C@H](O)[C@H](COP(=O)(O)O)O1	36175560	YKOWBJJOJNGCAD-HAFWLYHUSA-N	323.198	-1.198	0	1	DAAF	
CS(=O)(=O)N1C[C@H]2COCCN2C2(CN(C3COC3)C2)C1	2356397093	GIWUGDHFHKUOCP-NSHDSACASA-N	317.411	-1.584	0	1	DAAF	
Nc1nc(F)nc2c1ncn2[C@H]1S[C@H](CO)[C@@H](O)[C@@H]1O	27302013	NZMAAWWKRRXRAJ-ICKFSKTQSA-N	301.303	-1.124	0	1	DAAF	
NS(=O)(=O)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1	27645369	QQBJZBQHKVLMGW-QMMMGPOBSA-N	316.291	-1.008	0	1	DAAF	
NC(=O)Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	105529984	QAFWZXHDJZQDCC-VXPJVLCTSA-N	324.297	-2.952	0	1	DAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN(C)C)[C@H](O)[C@H]2O1	2356395037	KXBDRCQNRNSOKH-ZCURGHERSA-N	302.371	-1.014	0	1	DAAF	
CN[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(N(C)C)ncnc32)[C@H]1O	1719540	DVXGTBWBYFEERZ-QKBQYUARSA-N	308.342	-1.269	0	1	DAAF	
Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c1N	95636175	PKXUUULOGWWIMV-WVBYAZCYSA-N	310.203	-2.224	0	1	DAAF	in-vitro
C[C@H]1C(=O)[C@@]2(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	100777220	PDFITCQLYDDVKZ-NCWVJXPTSA-N	316.350	-1.192	0	1	DAAF	endogenous,in-man
NC(=O)c1nnc2n1C[C@H](O)[C@H](O)Cc1cc(O)cc(O)c1-2	117693693	GHBMMTCVYXKERT-APPZFPTMSA-N	306.278	-1.267	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14502861	XEYDWXMYBFXGFT-QKGWFMCXSA-N	314.290	-1.508	0	1	DAAF	endogenous,in-man
CO[C@@]1(C(=O)O)C[C@@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1	169371626	NJRVVFURCKKXOD-STKSKBQNSA-N	323.298	-3.218	0	1	DAAF	
COc1cc(=O)n(C)cc1O[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	2356412689	XWYOUQPUQIUTMW-LDMBFOFVSA-N	303.267	-2.470	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1O	2356420676	JWMBOBQNPBCYER-MOTIBIMHSA-N	324.282	-4.352	0	1	DAAF	
NCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	40935307	PWGXSCXTWRNQPV-DJLDLDEBSA-N	317.273	-1.784	0	1	DAAF	
OC[C@H]1O[C@@]2(CO[C@@]3(CO2)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O	59206482	DKOQIDXJOZQKIG-JSIPWQTBSA-N	324.282	-4.348	0	1	DAAF	in-vitro
CO[C@@H]1O[C@@H](CS[C@H](CCO)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	95539831	MXGNSHXZCXPDEU-BEXUAGJCSA-N	312.340	-1.991	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@H](NC(=N)N)[C@H]2CN12	22863058	DGIHWRUPUISVIZ-NYWTXZBUSA-N	312.374	-2.153	0	1	DAAF	in-vitro
NC[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	26971524	ULRASSNVJHWKCB-LURJTMIESA-N	302.231	-1.112	0	1	DAAF	
CN(CCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40846947	GUESBIZXVMMZLD-QYVSTXNMSA-N	323.357	-2.082	0	1	DAAF	
NCCCC(=O)N[C@H]1C[C@@H]2[C@H](OCc3cnnn32)[C@@H](O)[C@@H]1O	103266620	KWDDWMCNHYYNOY-VXJWHYQWSA-N	311.342	-1.933	0	1	DAAF	
OC[C@@H]1O[C@]2(CO[C@]3(CO2)O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@H]1O	2356737560	DKOQIDXJOZQKIG-VVKLXUGQSA-N	324.282	-4.348	0	1	DAAF	
O=C1N[C@@H]2[C@@H](C[C@@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	14612421	SBTGHBALOCEVOR-TUVSRKGYSA-N	309.274	-1.197	0	1	DAAF	
CCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	85616619	HHBDDEZLXDKDHK-BLCHCQIASA-N	323.309	-1.019	0	1	DAAF	in-vitro
O=P(O)(O)O[C@@H]1C[C@@H](OP(=O)(O)O)[C@H](O)C(O)[C@H]1O	27896892	SUOVZHSCVZEZAV-MBMOQRBOSA-N	324.115	-2.571	0	1	DAAF	
C[S@@](=O)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	100822510	WXOJULRVRHWMGT-PUXAYBNASA-N	313.339	-1.594	0	1	DAAF	endogenous,in-man
NCCCC[C@@H](C(=O)O)N(O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	12494128	RCPOVANIIKXVTB-QKAQJGQXSA-N	324.330	-2.940	0	1	DAAF	endogenous,in-man
COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)cn1	1857575687	XFGYFQDKMRBURI-UHFFFAOYSA-N	303.286	-1.270	0	1	DAAF	
OC[C@@H]1O[C@](O)(O[C@H](O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	2356331049	XHEUIFGYKWNZGE-PJGZEUCASA-N	302.279	-2.186	0	1	DAAF	
Cn1c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106586	HPKQEMIXSLRGJU-BDXYJKHTSA-N	313.270	-3.383	0	1	DAAF	
Cc1cn(C[C@@H](O)[C@H](O)COCP(=O)(O)O)c(=O)[nH]c1=O	13558079	PLZVYAZGSPQHLF-HTQZYQBOSA-N	324.226	-2.281	0	1	DAAF	
CN(C)CCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	29127242	VSRWAXFPXKZQQN-XIDUGBJDSA-N	323.353	-1.458	0	1	DAAF	
C[C@@H]1OC(=O)C2=C(O)C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1NC(=O)[C@@H](C)N	100307597	PQVQBAAWCOTEBG-CVSQRDNCSA-N	300.311	-1.683	0	1	DAAF	in-vitro
C[C@]1(O)[C@H](c2cc(C(N)=O)c3c(N)ncnn23)O[C@H](CO)[C@H]1O	114306880	HYIPIENSSXYBPM-SQFXPHBZSA-N	323.309	-2.046	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@@H](n2cc(C)c(O)nc2=O)[C@H]1O	254093044	LQORNWXDTZHUCA-ZYUZMQFOSA-N	316.310	-1.462	0	1	DAAF	
N=C(N)NCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2356490756	UVTGNSWSRSCPLP-MNOVXSKESA-N	323.353	-1.295	0	1	DAAF	
C[C@@H]1C[C@H](O)[C@]2(O)[C@]3(C)COC(=O)[C@@H]3[C@H]3C[C@@]12[C@H](O)C(=O)O3	2356688345	WJDZTXWWVYSJRB-SLGSXPDLSA-N	312.318	-1.026	0	1	DAAF	
CC(=O)N[C@H](CS[C@H]1CC(=O)N(CC(=O)O)C1=O)C(=O)O	14961434	QKQXHWPRHPDOOT-RQJHMYQMSA-N	318.307	-1.479	0	1	DAAF	
O=C(N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)OCc1ccccc1	40472245	JFBIJRBPQWEESG-CKIKVBCHSA-N	313.306	-1.287	0	1	DAAF	
OC[C@H]1O[C@@H](n2cc3c(O)nc(Cl)nc3n2)[C@H](O)[C@@H]1O	49792599	BAWLRKMFJDPRNB-MWKIOEHESA-N	302.674	-1.203	0	1	DAAF	
O=c1ccn([C@H]2O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	85541484	UNCDCHFDSMPFJG-VZFHVOOUSA-N	310.155	-2.777	0	1	DAAF	biogenic,in-vitro
CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(=O)[nH]c43)[C@@H]2O1	14885050	NTPNWZDFSVOISL-TXRROPDSSA-N	324.293	-1.177	0	1	DAAF	biogenic
C[C@@H](CN1NNc2c1nc(N)[nH]c2=O)OCP(=O)(O)O	43078437	QUUFIELQBMFQPQ-BYPYZUCNSA-N	306.219	-1.456	0	1	DAAF	
C[C@@H]1O[C@@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	100829743	PBUKNNGDHZLXKG-MFHKVBOOSA-N	322.266	-3.123	0	1	DAAF	endogenous,in-man
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	198441502	IZEJPIRXGMAQFL-OIRVYTLQSA-N	314.290	-1.348	0	1	DAAF	biogenic
CO[C@H]1[C@H](O[C@@H]2[C@@H](O)C[C@H](O)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1O	238783072	NJDJHCJUZQBMED-GKRWPTTJSA-N	308.327	-1.659	0	1	DAAF	
O=C(O)C1=C[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1	2356419706	BAXKWEHXZWXSOG-QKFNKINRSA-N	306.267	-3.053	0	1	DAAF	
OC[C@H](O)[C@H](O)[C@H](O)c1cnc(C[C@@H](O)[C@H](O)CO)cn1	14725863	FBDICDJCXVZLIP-ZIQFBCGOSA-N	304.299	-3.519	0	1	DAAF	endogenous,in-man
C[C@@H](O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	49792967	JYIAJJSNXKIKNO-KGQYBSSMSA-N	310.310	-1.322	0	1	DAAF	
NC(=O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356723099	YJYZDRAUPMFBFN-JJKYCLHCSA-N	313.262	-1.944	0	1	DAAF	
NNC=C(O)OC[C@@H]1NC(=O)[C@H](COC(O)=CNN)NC1=O	2356856042	RVZXGDFYGHVLDG-WDSKDSINSA-N	318.290	-3.357	0	1	DAAF	
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO	3977756	SQVRNKJHWKZAKO-IYZUGMNGSA-N	309.271	-3.872	0	3	DAAF	in-vitro
CONc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28345602	NOJZZORERFFNDK-RMEKTUJTSA-N	311.298	-1.199	0	1	DAAF	
NC1=NC(=O)[C@@H]2[C@H](N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=N1	49014598	MZWPBYBLCREJMM-IFKJYMAOSA-N	313.270	-3.682	0	1	DAAF	
CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	85616611	HHBDDEZLXDKDHK-NLXIFRQRSA-N	323.309	-1.019	0	1	DAAF	in-vitro
NCCCC[C@@H](N[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	86022084	HFIFPDNTHBGIPX-PXSBVEPCSA-N	322.314	-2.950	0	1	DAAF	in-man
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1O	98208523	IHMAXICTBCXOER-UBKIQSJTSA-N	323.198	-1.711	0	1	DAAF	in-vitro
N=C1N[C@H]2O[C@@H]3[C@@]4(O)O[C@H]5[C@@H](O)[C@]3(N1)[C@H]2[C@@H](O4)[C@@]5(O)CO	1772625175	STNXQECXKDMLJK-RVOLFEEFSA-N	301.255	-4.265	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O	2356389003	CKIPPJHUIHDREQ-SEJDKBCISA-N	312.271	-4.758	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	14886115	BUEBVQCTEJTADB-ZTOLLACYSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
O=C1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)=C1O	238758691	VMBZDIQDNQIPAL-DWIMKILQSA-N	308.239	-2.944	0	1	DAAF	
CC(C)C(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	299824830	HWIDJVDIZUFSFR-CNYIRLTGSA-N	318.326	-2.464	0	1	DAAF	
O=C(Cc1ccc(F)c(F)c1)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772579908	VFCINYGHZOFKPY-UNJBNNCHSA-N	316.304	-1.322	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3c(O)nnnc32)[C@H](O)[C@@H](O)[C@H]1O	2356387867	KAGVZIJBPBOMSC-GTENKPISSA-N	315.242	-3.395	0	1	DAAF	
CO[C@@H]1[C@H](CO)O[C@H](n2cnc3c(S)nc(N)nc32)[C@H]1O	254011992	KQNMPWKRWUZIHC-CMEPRQAFSA-N	313.339	-1.037	0	3	DAAF	
COC[C@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)C(=O)O)N(C)C	2356721474	FZGZSMWACJEAKR-VLEAKVRGSA-N	306.359	-1.488	0	1	DAAF	
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O	28645899	ZZXMOQIUIJJOKZ-ZLUOBGJFSA-N	317.302	-3.861	0	1	DAAF	
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=O)CF	58650414	ONWRIDRSVIZQIL-LLVKDONJSA-N	322.333	-1.499	0	1	DAAF	in-vitro
O=C1O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@]2(O)/C1=C/c1ccc(O)cc1	95914439	RCKKMKCAIVGNCD-MNBFGIBGSA-N	324.285	-1.498	0	1	DAAF	biogenic,in-vitro
O=P(O)(O)O[C@H]1C[C@H](OP(=O)(O)O)[C@@H](O)C(O)[C@@H]1O	169339178	SUOVZHSCVZEZAV-QMKXCQHVSA-N	324.115	-2.571	0	1	DAAF	
COC(=O)CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356669566	HEBUDIJNELBPBV-NIQXTHQDSA-N	308.327	-1.608	0	1	DAAF	
Cn1c(N)c2nc(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2nc1=O	2356793406	KLVGYWNYZHWMLB-GFRUICAKSA-N	313.270	-2.971	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](OP(=O)(O)O)O2)cc1F	36175521	GUSUGGMZODUXJY-XAHCXIQSSA-N	312.146	-1.609	0	1	DAAF	
O=C1N2CCCN=C2S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	299840487	XJPHFPXHAJDQLH-NEBGFLKFSA-N	304.324	-2.508	0	1	DAAF	
CC(C)NC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCOCC1	2356314103	HAMVWCFNXJQRMP-QNWHQSFQSA-N	317.386	-1.485	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356644341	BUEBVQCTEJTADB-DDIFPYQFSA-N	312.271	-4.758	0	1	DAAF	
CC(C)[C@@H](C(=O)O)N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	17214392	JHNVKDQXPANPLJ-BIIVNPBRSA-N	308.287	-2.120	0	1	DAAF	
O=S(=O)(O)C[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	31538544	JTXHNMDHGMNPEG-NZJLWHDDSA-N	318.300	-3.948	0	1	DAAF	
Nc1nc2c(cc(Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	3811811	FTECXQMVWOMEJW-KQYNXXCUSA-N	316.701	-1.428	0	1	DAAF	
CC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	40933862	CDXXSGIGLKUTIE-RGDJUOJXSA-N	314.290	-1.227	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2C=C[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	141434383	DRHJKGSKCABSKP-CRNBXNCFSA-N	308.283	-4.176	0	1	DAAF	
O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)[C@@H]1CCc2ccccc2C1	1772602464	HFCOEKJZYDAAPO-JKJDWNRSSA-N	320.389	-1.038	0	1	DAAF	
COCC(=O)NC[C@@H]1O[C@H](CC(=O)NC2CC2)[C@H](O)[C@H]1O	2356490530	MDDCYHJOZAGZRO-PSJXJDHFSA-N	302.327	-2.093	0	1	DAAF	
Cn1nc(N)c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23	14806366	HOGVTUZUJGHKPL-WRNXMPKJSA-N	320.309	-1.488	0	1	DAAF	
CCC[C@H](N)C(=O)N[C@H](CNC(=O)/C=C/C(=O)OC)C(=O)O	29410889	VPAYKVCGIALSKL-VFPASMGPSA-N	315.326	-1.471	0	1	DAAF	
NC(=O)c1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)nc1Cl	34422815	GUBWUIAVMDNBQR-ZCIQCHDPSA-N	304.690	-2.035	0	1	DAAF	
COCC(=O)N1C[C@H]2COCCN2C2(C1)CN(C1COC1)C2	2356289515	WRDFHQJYELTFBC-LBPRGKRZSA-N	311.382	-1.371	0	1	DAAF	
NC(=O)[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	2356631472	DLTOXAHPWHUWNI-BFRHEXBSSA-N	305.283	-3.652	0	1	DAAF	
CCC[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O	28765119	KQMMELKFURFKHE-MUNZNRDXSA-N	315.326	-1.471	0	1	DAAF	
Nc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1	49073293	AKOYCISJYMZRFS-MBJXGIAVSA-N	322.321	-1.500	0	1	DAAF	
CC1(C)OC(=O)C[C@@H]1CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356619383	FKEVUODPBVBGOT-NIQXTHQDSA-N	320.338	-1.465	0	1	DAAF	
N=C(N)N[C@@H]1[C@H](O)[C@H](N)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O	8551726	YFFQDNQRUIYSNO-NNOPSVPVSA-N	300.208	-4.260	0	1	DAAF	biogenic
OC[C@H]1O[C@H](n2cnc3c(NO)nc(Cl)nc32)[C@H](O)[C@@H]1O	49017954	AJQBSVAXODDVFF-BDXYJKHTSA-N	317.689	-1.108	0	1	DAAF	
OC[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO	238752764	LKUUMZAPLBFPMK-IGXVCFLBSA-N	314.287	-5.122	0	1	DAAF	
O=C1NN[C@H](SC[C@@H]2NC(=O)[C@H]3CCCC[C@@H]3N2)C(=O)N1	618013196	MMGGVTJKFGDUDM-CIOUSYIGSA-N	313.383	-1.006	0	1	DAAF	
C[C@@]1(O)[C@H]2OC(=O)[C@H](O)[C@@]3(NC(=N)N[C@@H](O)[C@H]3[C@H]1O)[C@@H]2O	2356418615	PJSIAXHRXKZYIN-SJCBHVRESA-N	303.271	-4.440	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CCP(=O)(O)O)O2)cc1F	17109199	AVQMCZOTCNTEPR-XLPZGREQSA-N	324.201	-1.108	0	1	DAAF	
C[C@@H]1O[C@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	26389869	UQSFUQLWOVFBKX-UHUARQJVSA-N	318.351	-1.427	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O	2356288075	VHQDIVJIXPQZBY-WOPDTQHZSA-N	301.368	-1.151	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356528057	NTQWZXRSBBGWFC-LHCFQLRRSA-N	312.271	-4.758	0	1	DAAF	
OC[C@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	25994244	IXFTUTFRGNVOPW-LOVFCKMRSA-N	313.350	-2.112	0	1	DAAF	
CO[C@@H]1O[C@@H](CS[C@@H](CCO)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	95556366	MXGNSHXZCXPDEU-YULWYQLHSA-N	312.340	-1.991	0	1	DAAF	
O=C(CCc1ccccc1O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772597314	CIYAYHUELVVEEC-DRABBMOASA-N	310.350	-1.505	0	1	DAAF	
C[C@H]1O[C@H](n2cc(C(=N)NO)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49089178	NETNJKPYUWVKEN-LKBRSXORSA-N	309.282	-1.332	0	1	DAAF	
CO[C@H]1O[C@H](CNC(=O)Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	96174788	FFKQOPFXANSYLT-IKSZGEOFSA-N	311.334	-1.201	0	1	DAAF	
COc1ccc(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356581135	MKUSYNYOQWAPFA-GHMOJZLGSA-N	314.290	-1.348	0	1	DAAF	
NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)c1C(N)=O	49021758	VCMOZFGRPZMVLX-MIJYXIMZSA-N	301.259	-3.725	0	1	DAAF	
CC1(C)OC(=O)C[C@H]1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238776834	FKEVUODPBVBGOT-ITBWZIIFSA-N	320.338	-1.465	0	1	DAAF	
COc1cc2c3c(c1)O[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587456161	SBQWIPQIDPIOJW-UDQBKAKJSA-N	310.302	-1.114	0	1	DAAF	
CS[C@H]1O[C@@H](n2cnc3c(N)nc(NN)nc32)[C@H](O)[C@@H]1O	653847654	OWUFLUULXZNLJN-NFNBNWGISA-N	313.343	-1.366	0	1	DAAF	
CC1=CC(=O)O[C@@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356479126	DOOIIJHMMXYHLH-KANZODAESA-N	304.295	-1.937	0	1	DAAF	
OC[C@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O	28463724	SLCZDPXCZLKLKY-DGTMBMJNSA-N	307.306	-1.083	0	1	DAAF	
NCCNC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49018532	UNYKZPOSLVYGBY-PPSWKLDYSA-N	309.330	-2.424	0	1	DAAF	
CC(C)[C@H](C(=O)O)N(C[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O)N=O	263599796	JHNVKDQXPANPLJ-WNIYITNYSA-N	308.287	-2.120	0	1	DAAF	
C[C@@H]1O[C@@H]2O[C@@H]3[C@H](O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@@H]2[C@H](O)[C@@H]1O	2356540692	GPNBVTXKEGZPLX-QRAHUDOXSA-N	322.266	-3.232	0	1	DAAF	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@@H]([C@@H]3CO)[C@H](O)[C@@]2(N1)[C@H]4O	2356793180	KGZUAWGZGFJXGH-QGJDQOCBSA-N	303.271	-4.425	0	1	DAAF	
CSCC[C@@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	50027721	UASDAHIAHBRZQV-HTQZYQBOSA-N	305.404	-1.101	0	1	DAAF	endogenous,in-vitro
C[C@@H]1C[C@@H](O)[C@@]23O[C@@]4(O)C[C@@]12[C@@H](O)C(=O)OC[C@]3(C)[C@@]4(C)O	95912006	LNOLUEBMLIHVFB-MGPQNLIQSA-N	314.334	-1.090	0	1	DAAF	biogenic,in-vitro
O=c1ccn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1	6524812	LXKGKXYIAAKOCT-SHYZEUOFSA-N	308.183	-1.706	0	1	DAAF	in-vivo
C[C@@H](O)[C@@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	17214377	XKGFBXMVLNFKCK-BEESJRNYSA-N	310.259	-3.395	0	1	DAAF	
OC[C@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	96922729	IXFTUTFRGNVOPW-SOAFEQHCSA-N	313.350	-2.112	0	1	DAAF	
OC[C@@H](OS(O)(O)O)[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO	103543024	YWOSRVQDYDWMAB-ANZWQOBJSA-N	319.332	-2.738	0	1	DAAF	in-vitro
OC[C@H](OS(O)(O)O)[C@@H](O)CN1C[C@H](O)[C@H](O)[C@H]1CO	263621314	YWOSRVQDYDWMAB-ZTKNNBQKSA-N	319.332	-2.738	0	1	DAAF	in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](OP(=O)(O)O)O2)cc1F	25984678	GUSUGGMZODUXJY-WYDQCIBASA-N	312.146	-1.609	0	1	DAAF	
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	33821187	RBZIIHWPZWOIDU-ASFXBWNHSA-N	321.326	-4.213	0	1	DAAF	in-vivo
OCC1=C[C@H](N[C@@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	253638263	OCTNNXHKAOLDJL-YUEQNDEMSA-N	321.326	-4.559	0	1	DAAF	
O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@@H]2c2cc3c(c(O)c21)OCO3	6091464	SBTGHBALOCEVOR-PUZXQUAOSA-N	309.274	-1.197	0	1	DAAF	biogenic
C/C1=C/N2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C[C@@H](O)CNC1=O	219791739	NHYVSYNEKPUKHS-XXTMVKQCSA-N	309.322	-2.056	0	1	DAAF	
O=C1C[C@H](c2ccc(O)cc2)[C@]2(O1)C(=O)O[C@H]([C@H](O)CO)[C@@H]2O	254144383	JVCLQSJXGOABTC-XUWHGSIVSA-N	324.285	-1.199	0	1	DAAF	
OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnc([C@@H](O)[C@@H](O)[C@H](O)CO)cn1	4544500	NPWQIVOYGNUVEB-UFVWWTPHSA-N	320.298	-4.028	0	1	DAAF	in-man
CC(C)NC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48999564	FKRVKZRCTXANDS-ZZIUEJKTSA-N	322.325	-1.448	0	1	DAAF	
O=C1N[C@@H](O)C=CN1[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1	53683457	ILSIYJVILUIVPM-VGRMVHKJSA-N	310.199	-1.571	0	1	DAAF	in-vivo
COc1cc2c3c(c1)O[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](C2)C3=O	587456153	SBQWIPQIDPIOJW-KBZKQINZSA-N	310.302	-1.114	0	1	DAAF	
C[C@@]1(O)[C@H]2OC(=O)[C@H](O)[C@@]3(NC(=N)N[C@@H](O)[C@H]3[C@H]1O)[C@H]2O	2356418613	PJSIAXHRXKZYIN-GOFSLWEDSA-N	303.271	-4.440	0	1	DAAF	
OC[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356501746	LTBAFRQKFIMYQK-QSEHUKCYSA-N	314.287	-5.122	0	1	DAAF	
OC[C@H]1O[C@@H](n2cc(-c3cccnc3)nn2)[C@H](O)[C@@H](O)[C@H]1O	49070780	PFQUNHCEXAFDEN-KSSYENDESA-N	308.294	-1.688	0	1	DAAF	
C[C@@]1(N)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1cnc2c(N)ncnn12	148181551	CPCIVKJVZQZPAQ-GXSYLFEOSA-N	305.298	-2.105	0	1	DAAF	
O=S(=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1OSO	584905281	MQAJXHKPMARBQJ-UKFBFLRUSA-N	308.286	-2.249	0	1	DAAF	in-vitro
CO[C@H]1O[C@H](CNS(=O)(=O)CCN)[C@@H](O)[C@H](O)[C@H]1O	1857635417	OYQRHZKVTNWARB-ZEBDFXRSSA-N	300.333	-3.682	0	1	DAAF	
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O	29410924	FYBIHTIDCZIHLB-LITAXDCLSA-N	309.282	-1.404	0	1	DAAF	
Nc1nc(CCO)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49015838	DIOOQXWHGZNVIN-SZAAMWCJSA-N	311.298	-2.445	0	1	DAAF	
C[C@@H]1C(=O)[C@]2(CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	257510176	PDFITCQLYDDVKZ-CIBVPEFUSA-N	316.350	-1.192	0	1	DAAF	endogenous,in-man
NCCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	38605347	CRBKOYNHUIEGNA-RKQHYHRCSA-N	315.322	-1.928	0	1	DAAF	
OCCNc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998106	GCQQAGPPKCQETQ-UORFTKCHSA-N	310.310	-1.553	0	1	DAAF	
O=C(N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCc1ccccc1	261118967	JFBIJRBPQWEESG-KSSYENDESA-N	313.306	-1.287	0	1	DAAF	
O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@H](COP(=O)(O)O)O1	36175564	YKOWBJJOJNGCAD-VMHSAVOQSA-N	323.198	-1.198	0	1	DAAF	
CC[C@@H]1Cn2c(c(NC(=O)CN)c(=O)n(CCOC)c2=O)N1	82208128	TXOXPALQHMJOFX-MRVPVSSYSA-N	311.342	-1.242	0	1	DAAF	
O=C(O)[C@@H]1C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O1	238781702	DZLSLQGZUPNZTP-FBPQAGELSA-N	314.250	-2.602	0	1	DAAF	
O=C(CO)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	263614809	VKPOEZPMXKUZBS-LRLCYJNCSA-N	317.187	-3.988	0	1	DAAF	in-vitro
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@H](NC=O)[C@@H](C)O	13439466	VJAUAEAYOSVQCI-PKKPQKKZSA-N	320.298	-3.091	0	1	DAAF	biogenic
N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	33977439	OPINTGHFESTVAX-BQBZGAKWSA-N	302.335	-2.588	0	1	DAAF	endogenous,in-vitro
Cc1cn([C@H]2C[C@H](NC(=O)C(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O	45350791	NUOQPEKNHWXSKJ-XLPZGREQSA-N	313.266	-2.306	0	1	DAAF	
CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1C(N)=O	5166662	HHLPCDUTBGCJGS-RNJXMRFFSA-N	301.230	-1.620	0	1	DAAF	
OC[C@@H](O)[C@@H](O)Cc1cncc([C@@H](O)[C@@H](O)[C@H](O)CO)n1	39201323	MBHUNOHYVYVNIP-KQSJRHEJSA-N	304.299	-3.519	0	1	DAAF	in-man
CSCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	50027701	UASDAHIAHBRZQV-SFYZADRCSA-N	305.404	-1.101	0	1	DAAF	endogenous,in-man
Nc1cnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nnc2c1Cl	96903810	LHKPIMRPTHQRQJ-XVFCMESISA-N	301.690	-1.486	0	1	DAAF	
O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)[C@H]1CCc2ccccc2C1	1772602465	HFCOEKJZYDAAPO-RBZJEDDUSA-N	320.389	-1.038	0	1	DAAF	
OC[C@H]1O[C@@H](n2cnc3c(O)n4ccnc4nc32)[C@H](O)[C@@H]1O	5117648	XDYDCPMXJSLDSX-IOSLPCCCSA-N	307.266	-1.604	0	1	DAAF	
C[C@@H](N)C(=O)N[C@H]1[C@@H](C)OC(=O)C2=C(O)C[C@@H](O)[C@@H](O)[C@H]21	100307580	PQVQBAAWCOTEBG-FBCHSNINSA-N	300.311	-1.683	0	1	DAAF	in-vitro
N=C1N[C@H]2O[C@H]3[C@@]4(O)O[C@@H]5[C@@H](O)[C@@]3(N1)[C@@H]2[C@@H](O4)[C@@]5(O)CO	473249080	STNXQECXKDMLJK-HFFXRRAGSA-N	301.255	-4.265	0	1	DAAF	
OC[C@@]1(O)C[C@H](NC[C@@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	96922731	JXMMSBGBIKHJSP-HGPDSQILSA-N	313.350	-2.112	0	1	DAAF	
C[S@](=O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	100822509	WXOJULRVRHWMGT-BPQXVJMWSA-N	313.339	-1.594	0	1	DAAF	endogenous,in-man
C[C@H](N[C@H](C)C(=O)N[C@@H]1[C@H](C)O[C@H](O)[C@H](O)[C@@H]1O)C(=O)O	2356525490	QNGGNVKANRAMMF-PBECNGAVSA-N	306.315	-2.619	0	1	DAAF	
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	5493616	UQSFUQLWOVFBKX-OVBJLEGISA-N	318.351	-1.427	0	1	DAAF	
Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNC(=O)CN	13800650	IQXRPQJFASFEKZ-IZZDOVSWSA-N	308.345	-3.369	0	1	DAAF	
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nnnc(N)c12	28521431	NKVRTOOPHXVBLS-RPKMEZRRSA-N	310.270	-2.881	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1n1ncc(=O)[nH]c1=O	31871216	CDXWGODPHKIAQE-HHCWIIQDSA-N	316.270	-3.952	0	1	DAAF	
CCOc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48998457	IHCSLXMQJGXRTQ-CRKDRTNXSA-N	312.286	-2.186	0	1	DAAF	
CCOc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	49112806	NFMJXEMKAVCGPF-RYVZHVEOSA-N	311.298	-1.581	0	1	DAAF	
COC(OC)[C@H]1O[C@H](CO)[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	1654720	LQORNWXDTZHUCA-IMSYWVGJSA-N	316.310	-1.874	0	1	DAAF	
C[C@@H](N)C(=O)N[C@@H](CCn1cnc2c(N)ncnc21)C(=O)O	13368762	CXQBUSHAZPWJIG-RQJHMYQMSA-N	307.314	-1.285	0	1	DAAF	biogenic
CN(C)c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1N(C)C	49015377	FABRRNQZKYBEQH-UORFTKCHSA-N	314.342	-2.013	0	1	DAAF	
O=[N+]([O-])C1=C2N(C[C@@H]3COCO3)CCN2CN(CCO)C1	103207112	DUJGRQMABDZIQU-SNVBAGLBSA-N	300.315	-1.312	0	1	DAAF	
N=C1N[C@@H]2[C@H](COC(=O)NO)NC(=N)N3CCC(O)(O)[C@]23N1	257375892	AGUPJSLCNZPQMF-LYAQYDMKSA-N	315.290	-3.413	0	1	DAAF	endogenous,in-man
CC[C@@](O)(C(=O)OC)[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356460379	RSVYRIQEGLCWKW-UJWKQHEZSA-N	324.326	-2.495	0	1	DAAF	
C[C@H](Cn1nnc2c(N)nc(N)nc21)OCP(=O)(O)O	3636951	DKORZWSWXIJHMK-SCSAIBSYSA-N	303.219	-1.074	0	1	DAAF	
Cn1nc(N)c2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23	5121104	HOGVTUZUJGHKPL-FCCZHNFCSA-N	320.309	-1.488	0	1	DAAF	
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O	6361535	QYNRIDLOTGRNML-IZIDTEEWSA-N	312.271	-4.758	0	1	DAAF	in-man
CC[C@@H]1[C@@H](CO)O[C@@H](CO)[C@H](NC(=O)CCC(=O)O)[C@H]1O	40566772	PTKIBGLZJSEXPT-KOOJSXSQSA-N	305.327	-1.525	0	1	DAAF	in-vivo
NCCCC[C@H](NC(=O)CCNC(=O)[C@@H](N)CN)C(N)=O	95580665	CDCBXNRGYNGHAT-IUCAKERBSA-N	302.379	-3.122	0	1	DAAF	
Nc1cc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	103536411	ULTJSGLMABORQB-XVFCMESISA-O	324.206	-3.027	0	1	DAAF	in-vitro
CC(C)[C@@H](NC(=O)[C@H](CN)NC(=O)C=CC(N)=O)C(=O)O	2356422807	IRWJJINNIZZEIB-OIBJUYFYSA-N	300.315	-2.303	0	1	DAAF	
C[C@H](C(=O)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)c1ccccc1	2356621599	JHQYPWGGGIXTFH-FEIJZZQOSA-N	312.318	-1.480	0	1	DAAF	
NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1	13588536	FGIKBEHQPSXRFZ-LMLFDSFASA-N	304.324	-1.815	0	1	DAAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C[N@]3C[C@H]3C(N)=O)S[C@H]12	1857538464	BLKVJVCKZUYMDB-AAJACMKHSA-N	313.335	-1.636	0	1	DAAF	
COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)O	5963134	UWKREYDWLMOEEQ-UGZBIMKRSA-N	315.326	-1.616	0	1	DAAF	
CO[C@H]1OC[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	238777803	YZJPPSYQFOLHGT-VOFYPRGCSA-N	310.299	-3.076	0	1	DAAF	
Cn1ccnc1CN1C(=O)CO[C@@H]2CN(S(C)(=O)=O)C[C@@H]21	2356286136	UNCPQZPIWCCBQG-VHSXEESVSA-N	314.367	-1.209	0	1	DAAF	
NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O	4899756	MPZCPLJCORMPJI-CSMHCCOUSA-N	317.298	-2.659	0	1	DAAF	in-vivo
CSc1nc2nc([C@H](O)[C@H](O)[C@H](O)CO)cnc2c(=O)[nH]1	6425433	QYMVMQNPXMFLEE-MHSYXAOVSA-N	314.323	-1.818	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)cc1F	25984687	GUSUGGMZODUXJY-HBPOCXIASA-N	312.146	-1.609	0	1	DAAF	
CC[C@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O	39157096	RPOFRRIWKBGKCV-JOLBHGKHSA-N	308.371	-1.010	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C=C[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356751471	ILKCZSIFTWFKAX-GWRCVIBKSA-N	308.283	-4.176	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(N)=O)O[C@H]1[C@H](O)[C@H](O)CO	87527804	PKSULYZGXFBQIQ-YRMXFSIDSA-N	308.287	-4.471	0	1	DAAF	in-vitro
N[C@H]1C[C@H](N)[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]1O	238735488	UMXWTYBXHADELM-OHWBABRLSA-N	324.330	-5.048	0	1	DAAF	
CO[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(S)nc(N)nc32)[C@H]1O	254011995	KQNMPWKRWUZIHC-FCIPNVEPSA-N	313.339	-1.037	0	3	DAAF	
NC(=O)Cc1nc2c(N)ncnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17259949	QAFWZXHDJZQDCC-TXUNCYEOSA-N	324.297	-2.952	0	1	DAAF	
CN(CC(=O)O)C(=O)CO[P@@](=O)(O)OP(=O)(O)O	36176515	KFTRLZCNVAMIQX-UHFFFAOYSA-N	307.088	-1.244	0	1	DAAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C[N@@]3C[C@@H]3C(N)=O)S[C@H]12	1857538466	BLKVJVCKZUYMDB-VBWYYVGKSA-N	313.335	-1.636	0	1	DAAF	
CN(C)c1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998193	YNXIJOYYBJOOJH-IOSLPCCCSA-N	311.298	-2.203	0	1	DAAF	
O=C(O)c1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	238784608	CBTFERBMQQAROP-JPYZYGQNSA-N	316.262	-1.731	0	1	DAAF	
O[C@H]1O[C@H](Cn2nncc2[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	1857759078	TVOYIVNZABSIHI-NMZLBZQXSA-N	319.270	-4.171	0	1	DAAF	
O=C1C=C2CC[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]2O1	2356438545	JTPBTBPQTYCEQH-BKXVYPHFSA-N	316.306	-1.793	0	1	DAAF	
O=C(C=Cc1ccc(O)cc1)OC[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	2356572872	RDNRPPQDNQOCBZ-ASEORRQLSA-N	324.285	-1.043	0	1	DAAF	
O=C1C[C@@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@@H]2O	4963508	JVCLQSJXGOABTC-KKQCIPQASA-N	324.285	-1.199	0	1	DAAF	
O=P(O)(O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@@H](O)C(O)[C@@H]1O	38599871	SUOVZHSCVZEZAV-CBPJZXOFSA-N	324.115	-2.571	0	1	DAAF	
CO[C@@H]1O[C@@H](CS[C@@H](CCO)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	95539830	MXGNSHXZCXPDEU-ABBMGWFNSA-N	312.340	-1.991	0	1	DAAF	
O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)OCc1ccccc1	169340927	JFBIJRBPQWEESG-NJMOYASZSA-N	313.306	-1.287	0	1	DAAF	
NC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356522807	UNGXBWFICNLIRX-KYVIFHSVSA-N	313.306	-1.405	0	1	DAAF	
C[C@@H]1[C@H](O)C=C2[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C	38539391	HXUUMNXQBBQBOJ-RGUYXYRNSA-N	310.302	-1.106	0	1	DAAF	biogenic,in-vitro
Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c1N	95636176	PKXUUULOGWWIMV-MXSWDONDSA-N	310.203	-2.224	0	1	DAAF	in-vitro
O=C(N[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1cccs1	169343611	NUQNLONPCIGJKB-OIOLOSQHSA-N	303.292	-1.630	0	1	DAAF	
O=c1[nH]cnc2c1cnn2Cc1cn(COC[C@@H](O)CO)nn1	31904961	OEYCQAXMWSWUDM-VIFPVBQESA-N	321.297	-1.913	0	1	DAAF	
O=C1NNC(=O)[C@H]2[C@H](N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	49021380	MEKVVFMFHIEVED-GLPGPYIRSA-N	301.259	-4.192	0	1	DAAF	
CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](N2CCN(C)CC2)[C@@H]1O	2356817140	DHXPGXHJGNRRBV-LBELIVKGSA-N	314.386	-1.594	0	1	DAAF	
NS(=O)(=O)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1	27398445	XXCVJPSUMCPKTN-UHFFFAOYSA-N	324.318	-1.177	0	1	DAAF	
NC[C@@H]1C[C@@H](O)[C@@H](N)[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)O1	33823842	NOBINJIDZDKGAE-UCUXLBAVSA-N	306.363	-4.086	0	1	DAAF	in-vitro
CCn1c(=O)n(C)c(=O)n([C@@H](Cc2ccccc2)C(N)=O)c1=O	38844508	ACXXKDRWUSHFJW-NSHDSACASA-N	318.333	-1.002	0	1	DAAF	
CC(C)(CO[P@@](=O)(O)OC[C@H](N)C(=O)O)[C@@H](O)C(N)=O	64417423	YQHAEUQRUHFKLT-WDSKDSINSA-N	314.231	-1.596	0	1	DAAF	in-vitro
OC[C@H]1O[C@@H](OCC[C@]2(O)CC[C@@H](O)CC2)[C@H](O)[C@@H](O)[C@@H]1O	238769138	ZVHXRQYGDOHSKK-RLAOKRIZSA-N	322.354	-2.141	0	1	DAAF	
OC[C@H](OS(O)(O)O)[C@H](O)CN1C[C@H](O)[C@H](O)[C@H]1CO	263621313	YWOSRVQDYDWMAB-XGQMLPDNSA-N	319.332	-2.738	0	1	DAAF	in-vitro
NC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356493634	AEMUKQHDNNVAES-JJKYCLHCSA-N	313.262	-1.944	0	1	DAAF	
NCCC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O	3838817	YKEVZUTUKDJXPV-SOCHQFKDSA-N	300.315	-3.527	0	1	DAAF	biogenic
Cc1cn([C@H]2C[C@H](O)[C@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	36124508	KDBVWKDXPUPPKQ-BBVRLYRLSA-N	308.183	-1.440	0	1	DAAF	
NSc1nc(N)cc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49048057	SDAANJGOZDCUKS-HUQDZECVSA-N	313.339	-1.409	0	1	DAAF	
C[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	49110483	PBBHKTCJSYPUQF-FCLHUMLKSA-N	300.296	-1.632	0	1	DAAF	
N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	50026766	MPZWMIIOPAPAKE-NKWVEPMBSA-N	303.319	-1.989	0	1	DAAF	endogenous,in-vitro
O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O	96282395	UGZIZOBALMAKDA-OBPIAQAESA-N	313.306	-2.036	0	1	DAAF	
CCNC(=S)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O	3838760	MOKZKHRGIIYCDN-NQMVMOMDSA-N	316.383	-2.508	0	1	DAAF	biogenic
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ccsc12	5537226	BXHVEARKNSUHAO-XIVUIJJLSA-N	300.292	-1.637	0	1	DAAF	
NC(=O)C[C@H](NC(=O)[C@H]1C=CC2=CC[C@H](N)C(=O)N21)C(=O)O	14637009	XSESHFKIXVTLOJ-XHNCKOQMSA-N	308.294	-2.187	0	1	DAAF	biogenic
Nc1ccn([C@H]2O[C@H](CO)[C@H]3O[P@](=O)(O)O[C@@H]23)c(=O)n1	40165421	NMPZCCZXCOMSDQ-JBBNEOJLSA-N	305.183	-1.400	0	1	DAAF	endogenous,in-man
OC[C@@H]1NCC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356412518	SBRQYNWRPMAGGE-ANBBJCHOSA-N	309.315	-4.113	0	1	DAAF	
O=C(O)CC[C@H](NC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)O	14586472	LOSIPCYWORXTAW-FFFMOYHASA-N	311.287	-3.670	0	1	DAAF	biogenic
Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1	36389513	IERHLVCPSMICTF-APTPUMFKSA-N	323.198	-2.446	0	1	DAAF	
CC1=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C)[C@@H](C)OC1=O	2356511180	ANAWXDDUSIXATR-RBOXTVIISA-N	318.322	-1.342	0	1	DAAF	
NS(=O)(=O)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	34337652	ILAVFZUCFZBBQF-RRKCRQDMSA-N	315.311	-1.886	0	1	DAAF	
C[S@](=O)c1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	38882333	YXZYBDDWOHPFBO-PTRMEETDSA-N	313.339	-1.213	0	1	DAAF	
N=C(N)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	48998807	VSOZIGGCWCHLQA-LZBJJOGQSA-N	309.286	-2.696	0	1	DAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O	49020715	YLPQAZPIFSHMAY-MEUQOTJWSA-N	324.297	-2.864	0	1	DAAF	
O=c1ccc2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cccc2o1	85876216	UMXDJWMIEHQSHF-NBRWMIFNSA-N	324.285	-1.028	0	1	DAAF	in-man
NC(=O)CC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	169319088	SCJHONHMTSKYLA-MDZLAQPJSA-N	323.349	-1.248	0	1	DAAF	
Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2OP(=O)(O)O)c(=O)n1	53684110	YQUAKORMLHPSLZ-ZAKLUEHWSA-N	323.198	-2.446	0	1	DAAF	in-vivo
NCCCC[C@H](N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O	114480224	XIDOOABOPBQTEN-OVHRRVLLSA-N	308.331	-3.042	0	1	DAAF	
CCCC(=O)O[C@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	169340340	IUHGSAYQWUVGQN-UYZPKGHCSA-N	313.310	-1.212	0	1	DAAF	
O=C(O)[C@@H](O)C[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238749251	ZUYPVQFMUYPJIH-BEXGEHMVSA-N	312.271	-4.001	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCOCC1	2356312108	YYOPZNAHYQUKHF-ZDCRXTMVSA-N	310.372	-2.643	0	1	DAAF	
NC1=NC(=O)[C@@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=N1	84742527	MZWPBYBLCREJMM-MCFNTCMNSA-N	313.270	-3.682	0	1	DAAF	
OCCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	95587297	VQRDMNHWADLITK-RKQHYHRCSA-N	316.306	-1.894	0	1	DAAF	biogenic,in-vitro
N[C@H]1C[C@@H](N)[C@@H](O[C@H]2O[C@@H](CO)C(=O)C[C@H]2N)[C@H](O)[C@@H]1O	2356342887	DUGNFLRRNRIJOU-MNKDHLPTSA-N	305.331	-3.845	0	1	DAAF	
COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12406278	LPRNQMUKVDHCFX-XGFWRYKXSA-N	314.290	-1.314	0	1	DAAF	endogenous,in-man
CCC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	26651744	ZJGJHHKPRTUHSO-JOBKZCCASA-N	323.309	-1.019	0	1	DAAF	
CN[C@H]1[C@H](O)[C@@H](O[C@H]2[C@@H](N)C[C@H](N)[C@@H](O)[C@@H]2O)OC[C@]1(C)O	238778355	ONKJLIUSEXIAKL-NKQSKSSBSA-N	321.374	-3.792	0	1	DAAF	
O=C(O)[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	257515294	PRBPGFIPERGSFI-BOLQPFPPSA-N	314.290	-1.371	0	1	DAAF	endogenous,in-man
CONc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	3816989	NOJZZORERFFNDK-YUTYNTIBSA-N	311.298	-1.199	0	1	DAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O	48998292	QQVLEBJNJDLCJQ-CRKDRTNXSA-N	312.242	-1.764	0	1	DAAF	
C[C@@H]1C(=O)[C@]2(CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	2356460283	PDFITCQLYDDVKZ-CIUZVSKDSA-N	316.350	-1.192	0	1	DAAF	
O=C(OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	2356540769	KBOQXAVWJMJUBC-OQEOFVATSA-N	300.263	-1.651	0	1	DAAF	
CC1(C)C[C@H]2[C@H](C1)[C@@]1(C)[C@@H](O)[C@@H](O)[C@@]1(O)[C@@](O)(CO)[C@H]2O	2356599270	SDFCNZLZFKFVJW-ZTAMIXQHSA-N	302.367	-1.391	0	1	DAAF	
COC(=N)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	33816088	KUKAUPLTXIPRKW-PKYQGKNXSA-N	323.309	-1.200	0	1	DAAF	
O=C1C[C@H]2C=C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2O1	141549644	XKKLQZHEFFXJAK-KNOPZTTJSA-N	316.306	-1.937	0	1	DAAF	
O=c1ccc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1	238786822	JWGBKORYSKOFCR-VWKSAYTASA-N	324.285	-1.028	0	1	DAAF	
O=Cc1cc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356581010	HKXYEFSXRYCSHH-OQEOFVATSA-N	316.262	-1.911	0	1	DAAF	
COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC1CC1	8679945	XFCCUSWUTJJKRG-LLANXXKQSA-N	301.339	-1.770	0	1	DAAF	
C[C@@H]1C(=O)[C@]2(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	2356460285	PDFITCQLYDDVKZ-SNFVDQCBSA-N	316.350	-1.192	0	1	DAAF	
OC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356581856	NKKYDOHCFQXJDI-PRFQISJJSA-N	300.307	-1.464	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](OS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	14766855	FUTVTSDLQPMPRT-HLTSFMKQSA-N	320.323	-1.530	0	1	DAAF	biogenic
O=Cc1cn([C@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	28968454	YXGNLIYNIMWPFY-SHYZEUOFSA-N	322.166	-1.936	0	1	DAAF	
NCCNC(=O)[C@@H]1CNC[C@H]1C(=O)NC(=O)c1ccccc1	84728397	UWSNZDNGEIRYLW-VXGBXAGGSA-N	304.350	-1.147	0	1	DAAF	
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]2O)[C@H](N)[C@@H](O)[C@H]1O	253820044	ZYIPIEMXJZJLOV-AYDOOXOSSA-N	322.362	-5.116	0	1	DAAF	
O[C@@H]1O[C@H](Cn2nncc2[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	1857759076	TVOYIVNZABSIHI-APRYMUEASA-N	319.270	-4.171	0	1	DAAF	
CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3CCOCC3)C2)C1=O	2356290547	WEXFPFMIWSMODR-NWDGAFQWSA-N	309.366	-1.346	0	1	DAAF	
C[C@@H]1CC[C@@]23O[C@@]4(O)C[C@]12[C@H](O)C(=O)OC[C@]3(CO)[C@]4(C)O	2356409602	NBNBQHLNNLPHLN-WYQUPHEGSA-N	314.334	-1.089	0	1	DAAF	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1	1639663	FOGRQMPFHUHIGU-JPCMASIJSA-N	324.182	-2.735	0	1	DAAF	
NC(=O)N(O)[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	27559781	CXQXHSQTVIALEM-XVFCMESISA-N	302.243	-3.074	0	1	DAAF	
OC[C@@H]1O[C@]2(CO[C@]3(CO2)O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]1O	2356737557	DKOQIDXJOZQKIG-CFGLITFKSA-N	324.282	-4.348	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OP(=O)(O)O	3870078	FZLJPEPAYPUMMR-FMGWEMOISA-N	301.188	-2.961	0	1	DAAF	in-vitro,metabolite
CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O	14766359	XZBAOIZOOACFSY-HUEBKHCJSA-N	313.339	-1.316	0	1	DAAF	biogenic
O=C1CCn2ccc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c21	2356504762	DPMJANKSTKAYOQ-RMTQGBGSSA-N	313.306	-1.609	0	1	DAAF	
OC[C@H]1O[C@@H](Oc2ccc3oc(O)nc3c2)[C@@H](O)[C@H](O)[C@H]1O	2356662728	DOPHGPCHVJEJEQ-CSYMLDBXSA-N	313.262	-1.288	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](N)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	2047612	BQZMHQZNZNBJNF-CSMHCCOUSA-N	321.226	-1.431	0	1	DAAF	
COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	14690625	CEZTWGUUIVXSPB-QRKAXHLRSA-N	324.293	-1.588	0	1	DAAF	biogenic
O=C(N[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)c1cccs1	26972551	NUQNLONPCIGJKB-PZACJGDYSA-N	303.292	-1.630	0	1	DAAF	
O=P(O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	2356312927	NSCLVINFVJKEKF-KLVWXMOXSA-N	310.088	-2.348	0	1	DAAF	
C[C@H](O)[C@](O)(C(=O)OC1=CCN2CC[C@@H](O)[C@@H]12)C(C)(C)O	2356348030	WEZOTHIZHDZTOB-VKZHRDFRSA-N	301.339	-1.255	0	1	DAAF	
CCC[C@](C)(CO)CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356597189	XSMXMGXXNMLRBB-AHOBRLKHSA-N	308.327	-1.306	0	1	DAAF	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COC(=O)c1ccc(O)cc1	12153522	HELXVRZEFXGLOR-BJDJZHNGSA-N	300.263	-1.809	0	1	DAAF	biogenic
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@@H](O)[C@H]1O	36272751	XGPNUJPPWHGSPB-LOKDSWTASA-N	322.325	-1.377	0	1	DAAF	
COC(=O)c1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	96901249	RDPGEODUWQEQAR-JLDUMIBSSA-N	314.290	-1.348	0	1	DAAF	
OC[C@H]1NCC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356386880	ZFBSYXPXCAAPOU-SVXPYECESA-N	309.315	-4.113	0	1	DAAF	
OCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356481292	KTBZABPDDREZLL-RXGFPQBGSA-N	302.279	-1.937	0	1	DAAF	
CC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O	39796386	ULXYQAJWJGLCNR-YUMQZZPRSA-N	303.315	-1.480	0	1	DAAF	in-vitro
O=C(NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCC1	96921394	AUXSNJYOELADOD-XJFOESAGSA-N	316.398	-1.558	0	1	DAAF	
Nc1nc(NCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2ncnc-2[nH]1	653864108	CSNBKJCAFNFTJV-BYPYZUCNSA-N	323.269	-1.657	0	1	DAAF	
N[C@H](C[C@H](NCCCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O	2356553246	SHVGFPYBLKGSOO-VGMNWLOBSA-N	303.315	-1.620	0	1	DAAF	
NCC=C1C=C[C@@H](O)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356623565	XMLQEJGSKUOKGP-NFIBXUFNSA-N	317.338	-2.623	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)N(O)[C@](O)([C@@H](O)[C@H](O)CO)[C@H](O)N2O	4096659	XWORXFNMQCQKKK-MIILHMFSSA-N	321.246	-4.522	0	1	DAAF	in-man
NS(=O)(=O)c1ccc(CCNc2nc(=O)[nH]c(=O)[nH]2)cc1	28376570	KWXXPQWVULHSSV-UHFFFAOYSA-N	311.323	-1.240	0	1	DAAF	
NC1=N[C@H](O)[C@H]2[C@@H]3O[C@@]4(O)O[C@@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO	169621214	CFMYXEVWODSLAX-MONXCTMFSA-N	319.270	-5.520	0	1	DAAF	world
N=C1N[C@@H](O)[C@@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	238749209	CFMYXEVWODSLAX-RVOLFEEFSA-N	319.270	-5.310	0	1	DAAF	
O=C(NC1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O	27323296	RCBJACYFANFNGP-BDAKNGLRSA-N	318.355	-1.464	0	1	DAAF	investigational
C[C@@H]1O[C@@H](O)C[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257553838	UIPSXNOAHVTGSV-YUNFZOCWSA-N	310.299	-3.340	0	1	DAAF	
COc1ccc(CO)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356307116	XZJNAGUADSDPHE-BJJPWKGXSA-N	316.306	-1.634	0	1	DAAF	
Cc1ccc(O)c(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	238747483	MSQSKCGHEBBXTE-DIACKHNESA-N	314.290	-1.343	0	1	DAAF	
CC1=CC(=O)O[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356479124	DOOIIJHMMXYHLH-GCTGHWISSA-N	304.295	-1.937	0	1	DAAF	
CC(C)C[C@H](NC(=O)[C@@H]1CSCN1)C(=O)NCC(N)=O	26186131	YHDIXRGFNDVJNO-IUCAKERBSA-N	302.400	-1.219	0	1	DAAF	
O=c1ccn([C@@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1	53683953	FOGRQMPFHUHIGU-VXUIKNBNSA-N	324.182	-2.735	0	1	DAAF	in-vivo
CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1C[C@H](NC(=N)N)[C@@H]2CN21	238748857	DGIHWRUPUISVIZ-CJOZTKDASA-N	312.374	-2.153	0	1	DAAF	
CN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C3CCOCC3)C2)C1=O	2356290549	WEXFPFMIWSMODR-VXGBXAGGSA-N	309.366	-1.346	0	1	DAAF	
COC(OC)[C@@H]1O[C@@H](CO)[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O	5923087	PVANNJOKKPSCMK-UYXSQOIJSA-N	320.273	-2.044	0	1	DAAF	
Cc1cn([C@@H]2CN(C(=O)P(=O)(O)O)C[C@@H]2O)c(=O)[nH]c1=O	45355168	CFDPBOPUGKGHEZ-RQJHMYQMSA-N	319.210	-1.640	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@H](n2cc(F)c(O)nc2=O)[C@H]1O	299815611	PVANNJOKKPSCMK-BZNPZCIMSA-N	320.273	-1.631	0	1	DAAF	
C[C@H](O)C(=O)OC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O	2356720332	XINFXXOENODCPF-UTQMIUBNSA-N	316.266	-2.508	0	1	DAAF	
NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)cc1	95554260	FGIKBEHQPSXRFZ-VPOLOUISSA-N	304.324	-1.815	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H](O)[C@H](O)O3)[C@@H](O)[C@H](O)[C@H]1O	238747241	PJZDEFWGKUGLDC-RUZJUQBDSA-N	324.282	-4.352	0	1	DAAF	
C[C@@H](C[C@H]1CC=CC(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238732271	PVELSPIMHJCNLK-LRBFLHOCSA-N	318.322	-1.547	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)NCN2C[C@H](CO)OCP(=O)(O)O	42921633	SPLAHEWQICOEBR-RXMQYKEDSA-N	321.230	-1.946	0	1	DAAF	
CCC[C@@](C)(CO)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	238734256	XSMXMGXXNMLRBB-ATMGPQQTSA-N	308.327	-1.306	0	1	DAAF	
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3cnc(NC)nc31)[C@H](O)[C@@H]2O	653843959	AVCSTJQVUKIDBT-RUVJYUCVSA-N	318.337	-1.103	0	1	DAAF	
CC(C)n1c(=O)c2nn3c(=O)n(C(C)C)c(=O)c3nn2c1=O	1642570	GKMXZCAWYMAOPJ-UHFFFAOYSA-N	306.282	-1.375	0	1	DAAF	
Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)ccn1C	29041815	MGEAJAIJLNZVTP-HMUNZLOLSA-N	301.295	-2.128	0	1	DAAF	
C[C@]1(O)C[C@H](O)[C@]2(O)[C@]3(C)COC(=O)C[C@]12CC(=O)[C@]3(C)O	95912217	WBOZJIDVGOGODB-VSURQPOISA-N	314.334	-1.104	0	1	DAAF	biogenic,in-vitro
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356389005	CKIPPJHUIHDREQ-XCMKQOJWSA-N	312.271	-4.758	0	1	DAAF	
CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O	12496902	FZLJPEPAYPUMMR-CBQIKETKSA-N	301.188	-2.961	0	1	DAAF	endogenous,in-man
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	26654235	WEPFJYPAGFIIKF-LQTJEWOUSA-N	309.282	-1.409	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@H](n2ccc(N)nc2=O)[C@@H]1O	299814316	DBLIMSUPOMWVSQ-DOWZNPNQSA-N	301.299	-1.894	0	1	DAAF	
O=C1C[C@H](O)[C@@H](CO)O[C@@H]1NS(=O)(=O)c1ccc(O)cc1	1857598694	HWGAFMXXXBOMJE-WCQGTBRESA-N	317.319	-1.292	0	1	DAAF	
Cn1c(N)c2nc(O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc1=O	2356793404	KLVGYWNYZHWMLB-FJFJXFQQSA-N	313.270	-2.971	0	1	DAAF	
O=C(O)[C@H](CCO)NCC[C@H](NCC[C@@H](O)C(=O)O)C(=O)O	14858404	QUKMQOBHQMWLLR-XHNCKOQMSA-N	322.314	-2.320	0	1	DAAF	endogenous,in-man
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(N)=O	26829300	KDWZWCIMYHIPCT-IUCAKERBSA-N	315.374	-2.418	0	1	DAAF	
C[S@](=O)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	100822512	WXOJULRVRHWMGT-OQJDWGLDSA-N	313.339	-1.594	0	1	DAAF	endogenous,in-man
NC[C@@H]1O[C@H](O[C@H]2C[C@@H](O)[C@H](N)C[C@@H]2N)[C@@H](O)[C@H](O)[C@H]1O	238779091	OXRMKOZMTPVFGJ-CNHUVKEOSA-N	307.347	-4.053	0	1	DAAF	
C[C@H](O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356765035	JUGNSCDMIZVJCB-OIMJEQPZSA-N	300.307	-1.081	0	1	DAAF	
N[C@H]1CCN[C@@H](CO)C[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	27765763	KHDABOQVVZMTHB-GFULLKHYSA-N	321.374	-3.791	0	1	DAAF	
CO[C@@H]1C[C@H](N)[C@@H](O[C@@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@H](O)[C@@H]1N	238778625	WOTWVAHYZPMASB-MFAJYTNGSA-N	318.418	-2.015	0	1	DAAF	
N=c1ncn(C(=O)NCCCCNC(=O)n2cnc(=N)[nH]2)[nH]1	1857628579	BCBIICUEKMRLJU-UHFFFAOYSA-N	308.306	-1.709	0	1	DAAF	
NC(=O)[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	2356631473	DLTOXAHPWHUWNI-FIUHEZNFSA-N	305.283	-3.652	0	1	DAAF	
C=C(O)N[C@@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@H]1O	2356780951	HDVLYWBHLOERTL-LQOSVEJXSA-N	301.188	-2.478	0	1	DAAF	
CN1N=C2N(C)C(=O)N(C)C(=O)[C@]2([C@@H]2NC(N)=NC2=O)NC1=O	13366738	PZTLBIWVZALOAC-IOHHNLJHSA-N	322.285	-2.969	0	1	DAAF	biogenic
O=c1[nH]c(O)nc2c1[nH]c(=O)n2C[C@@H](O)[C@H](O)[C@H](O)CO	58650741	XIBHHWBJHOTHGZ-KODRXGBYSA-N	302.243	-3.807	0	1	DAAF	in-vitro
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O	3871040	MYNRELUCFAQMFC-QARKVSRYSA-N	320.309	-1.694	0	1	DAAF	
Nc1nc(Cl)c2nnn([C@@H]3C[C@H](CO)[C@H](O)[C@@H]3O)c2n1	4984386	OGDHXDCHRQQLSX-ZCBVHYEASA-N	300.706	-1.268	0	1	DAAF	
Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	5809528	WODABQYEPQRZOS-BGPJRJDNSA-N	324.186	-3.051	0	1	DAAF	
Nc1c(Cl)cnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nnc12	49068476	PVWPYWOUOKOXJU-XVFCMESISA-N	301.690	-1.486	0	1	DAAF	
N=C(N)N[C@H]1[C@H](O)[C@@H](NC(=O)C(F)(F)F)NC[C@H]1C(=O)O	299809626	SEOQAJURKAAXPW-SQOUGZDYSA-N	313.236	-2.492	0	1	DAAF	
CSc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48998132	GSURKYBJSNQBMZ-BDXYJKHTSA-N	314.327	-1.863	0	1	DAAF	
O=C(O)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356415145	AYXMGGSPWUBIBI-XUEPZPCASA-N	316.262	-1.731	0	1	DAAF	
CN1CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc(O)nc(O)c21	2356786319	ZWRGMXWESDHQBQ-XJCFNFQFSA-N	300.271	-2.460	0	1	DAAF	
CNCc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(S)nc1=O	3869318	HXVKEKIORVUWDR-PYHGXSLLSA-N	303.340	-2.137	0	1	DAAF	in-vitro
O=C1[C@@H]2[C@H]([CH][C@@H](O)[CH][C@H]2O)O[C@@H]2[C@H]1OC[C@H]1[C@@H](O)[CH][CH][C@H](O)[C@@H]12	238750421	DOEZSGXLTBZDHI-IEATVBOPSA-N	324.329	-2.142	0	1	DAAF	
OC[C@@H]1O[C@H](OCCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	257405317	DIGNKQFJIIKEBA-HPCHECBXSA-N	300.307	-1.249	0	1	DAAF	endogenous,in-man
N=c1nc(O)c2ncn(CC[C@@H](O)CP(=O)(O)O)c2[nH]1	1911577574	XDVOFZOAMIIRCY-RXMQYKEDSA-N	303.215	-1.127	0	1	DAAF	
COc1cc2c3c(c1)O[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](C2)C3=O	587456152	SBQWIPQIDPIOJW-FUJOKSKWSA-N	310.302	-1.114	0	1	DAAF	
CC1=CC(=O)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356479127	DOOIIJHMMXYHLH-OACGYBJISA-N	304.295	-1.937	0	1	DAAF	
CC1=CN2C(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H]2C[C@H](O)CNC1=O	2356760787	NHYVSYNEKPUKHS-NAKRPEOUSA-N	309.322	-2.056	0	1	DAAF	
OC[C@@H]1O[C@H](OCCc2cccc(O)c2)[C@H](O)[C@H](O)[C@@H]1O	85909593	DIGNKQFJIIKEBA-MRTXSQPYSA-N	300.307	-1.249	0	1	DAAF	in-man
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	87721899	RMIAANGDAQJRIT-YLJFRXORSA-N	309.282	-1.409	0	1	DAAF	
O=c1ccoc(CO)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356385726	WIXHNHDLCMYIIY-WGUDYZMLSA-N	304.251	-2.689	0	1	DAAF	
O=C(Oc1c[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	2356469988	KGXOHVOUKNLUNP-KZVDOYCCSA-N	309.274	-1.125	0	1	DAAF	
CC(=O)NC[C@@H]1O[C@H](CC(=O)NCCN(C)C)[C@H](O)[C@H]1O	2356851191	QEYXSGAYKWJCPT-URBCHYCLSA-N	303.359	-2.320	0	1	DAAF	
CN[C@H]1[C@@H](O)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@@H]2N)[C@H]1O	238748853	RVSJRSRXTISNGT-CCKSWGLSSA-N	302.375	-2.671	0	1	DAAF	
C[C@]1(CO)O[C@H](n2cc(C(=N)N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49017242	XOBGWTHSCITRLB-BOOASOPXSA-N	323.309	-1.990	0	1	DAAF	
CSc1nc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)n1C	254209876	YHJJABWUPHGAQK-PVGIZZKFSA-N	318.355	-2.065	0	1	DAAF	
NS(=O)(=O)[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O	473136367	QINVFZVKGNHIIH-DVKNGEFBSA-N	323.216	-3.808	0	1	DAAF	
N=c1nc(O)c2c(N)nc(=O)n([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1	1857579432	FEMGXUYPJVAUEG-VPENINKCSA-N	310.270	-2.472	0	1	DAAF	
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)C=C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356751470	ILKCZSIFTWFKAX-CRNBXNCFSA-N	308.283	-4.176	0	1	DAAF	
Cc1cn(CO[C@H](CP(=O)(O)O)[C@@H](O)CO)c(=O)[nH]c1=O	33496021	AKTOMHJHOYJVRE-JGVFFNPUSA-N	324.226	-2.281	0	1	DAAF	
Nc1nc(N)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1	4878666	KGNGTSCIQCLKEH-YBJWVAOJSA-N	304.259	-3.887	0	1	DAAF	in-man
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	12405554	ZSGAHCIPJXWFOB-FLNNQWSLSA-N	309.282	-2.125	0	1	DAAF	
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC2=CC[C@@H](N)C(=O)[C@@H]21)C(=O)O	2356531220	SOPAHPGXYDUTGN-REIXXSIJSA-N	307.306	-1.540	0	1	DAAF	
Nc1nc2c(ncn2C[C@@H](CO)CCP(=O)(O)O)c(=O)[nH]1	26388812	KUUCIJSHODOCBE-LURJTMIESA-N	317.242	-1.122	0	1	DAAF	
CCNc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49089830	DSGZNQAGMVUXBZ-FCKMSMMTSA-N	310.314	-1.548	0	1	DAAF	
C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O	49111234	AQIJXACCRBWZOI-FXQIFTODSA-N	315.378	-2.928	0	1	DAAF	
C[C@H](O)[C@H](C(=O)O)N(C[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O)N=O	263611722	XKGFBXMVLNFKCK-WDCFBJKUSA-N	310.259	-3.395	0	1	DAAF	
NS(=O)(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	28525345	OVNSMQPCAXGZLO-VMHSAVOQSA-N	307.284	-2.595	0	1	DAAF	
CSc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	49068454	DWDWOKHEOJZBMM-HEIFUQTGSA-N	314.323	-1.547	0	1	DAAF	
CC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c(F)c1N	49109611	VWQBKQBRXZFQFP-CWLXEDRGSA-N	302.258	-1.616	0	1	DAAF	
CC(=O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1CO	238751567	DMUSQTJZYXWEJL-GJMOJQLCSA-N	309.282	-1.087	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO	4228256	SQVRNKJHWKZAKO-MOQKELMUSA-N	309.271	-3.872	0	1	DAAF	
CC(C)C[C@@H](C(=O)NCC(N)=O)N1CC(=O)N2CCC[C@H]2C1=O	13606450	DNVVWPSQSKLWQF-QWRGUYRKSA-N	324.381	-1.164	0	1	DAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@@H]1O	25759141	MYNRELUCFAQMFC-YFBYITSOSA-N	320.309	-1.694	0	1	DAAF	
CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O	28761661	HKCLWEHDFACXKR-RUVJYUCVSA-N	318.337	-1.173	0	1	DAAF	
CO[C@H]1O[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	653709682	GUNNORGSUJTVQX-BNDIWNMDSA-N	318.347	-1.086	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356610287	XSXQXHMPBBNYRD-GGTFYXHASA-N	312.271	-4.758	0	1	DAAF	
NCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	31538968	AQKVISOBVPVACA-BYNIDDHOSA-N	313.306	-1.541	0	1	DAAF	endogenous,in-man
COC(=O)c1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1	49071837	MXZOQWTYICNTGX-KJFVXYAMSA-N	303.271	-2.481	0	1	DAAF	
OC[C@H]1O[C@@H](c2nnc(-c3ccc(O)cc3)o2)[C@H](O)[C@@H](O)[C@@H]1O	96888312	SJKQQEWOBINPFV-RMPHRYRLSA-N	324.289	-1.043	0	1	DAAF	
O=C(Cc1ccc(O)cc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356414428	WBCJLLACAHOLSS-FYGCWZCISA-N	313.306	-2.149	0	1	DAAF	
CC[C@@](O)(C(=O)OC)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356460377	RSVYRIQEGLCWKW-NSOJEBQXSA-N	324.326	-2.495	0	1	DAAF	
C[C@@H](O)[C@@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356505310	AAJDHOXHRGMSLB-IKCGXLOGSA-N	324.370	-2.039	0	1	DAAF	
COc1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)cc1	35049982	YSUKQIXWNDLBQL-UHFFFAOYSA-O	314.147	-1.016	0	1	DAAF	
CSCC[C@H](NC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O)C(=O)O	2356505629	KEGDHFMPWJTRFP-IRHRITDKSA-N	311.356	-2.416	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356644342	BUEBVQCTEJTADB-GOMYFSHDSA-N	312.271	-4.758	0	1	DAAF	
NC[C@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O)[C@@H]2O)[C@@H]2N[C@@H]2[C@@H]1O	27552138	WKMVJSLNHCBTFR-JBOZCEQLSA-N	304.347	-4.463	0	1	DAAF	
O=P(O)(O)O[C@@H]1C[C@@H](OP(=O)(O)O)[C@H](O)C(O)[C@@H]1O	27896900	SUOVZHSCVZEZAV-RSVSWTKNSA-N	324.115	-2.571	0	1	DAAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@H](O)[C@@H]1O	103299019	IGILDMOZLJCRKA-QMWPFBOUSA-N	323.313	-2.185	0	1	DAAF	
CCCn1c(=O)c2nn3c(=O)n(CCC)c(=O)c3nn2c1=O	1643086	YDLFAJBFYBLRNC-UHFFFAOYSA-N	306.282	-1.716	0	1	DAAF	
N[C@@](Cn1cnc2c(=O)[nH]c(O)nc21)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O	14951490	GTVQXKHWYDSDNM-CCPMWVOFSA-N	323.265	-1.672	0	1	DAAF	
Cc1c(Br)c(=O)[nH]c(=O)n1COC(CO)CO	35787818	XQOJGCSNQFUYKN-UHFFFAOYSA-N	309.116	-1.065	0	1	DAAF	
OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	59064907	MRAAUGYJHQVNBA-GYIKDEIJSA-N	312.271	-4.757	0	1	DAAF	in-vitro
Cc1csc2c(=O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c12	1645973	XAGOOXMHFHXUHD-YRCUVVFSSA-N	314.319	-1.329	0	1	DAAF	
O=C(O)[C@@H]1C[C@H](O)[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O1	14613830	DZLSLQGZUPNZTP-FDXJRGLFSA-N	314.250	-2.602	0	1	DAAF	biogenic
N=C(N)N[C@@H]1[C@H](O)[C@@H](NC(=O)C(F)(F)F)NC[C@H]1C(=O)O	28568553	SEOQAJURKAAXPW-MGCNEYSASA-N	313.236	-2.492	0	1	DAAF	
C[C@H]1O[C@H](n2cnc3c([S@@](N)=O)nc(N)nc32)[C@H](O)[C@@H]1O	49112517	WRTXNEGYBLKACV-QRVCHCMHSA-N	314.327	-1.971	0	1	DAAF	
O=C1[C@@H]2[C@@H](C(=O)N1CO)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(CO)C(=O)[C@@H]12	263606322	QSVYAVFXEIKNMM-WBBBMGQGSA-N	306.274	-2.096	0	1	DAAF	
CO[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(CO)o1	2356528454	ZNNSGMPQXHGTSB-XARVFOJUSA-N	320.294	-1.767	0	1	DAAF	
CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](N)CN3C(=O)[C@H]12	2356856102	RXBGIFSGQMVRRY-REIXXSIJSA-N	312.395	-1.623	0	1	DAAF	
Nc1ncnc2c1nc(Cl)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5486683	MHDPPLULTMGBSI-HFXAWCPLSA-N	301.690	-1.327	0	1	DAAF	
NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c2ncnc(N)c12	36152344	DPZDEWLSXRKQCU-VBKWPLKRSA-N	311.273	-1.299	0	1	DAAF	
NC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	238731245	UNGXBWFICNLIRX-USKPATFNSA-N	313.306	-1.405	0	1	DAAF	
C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O	3831503	LPQZKKCYTLCDGQ-OYNCUSHFSA-N	300.296	-1.523	0	1	DAAF	
COc1cc(C=O)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12406280	LPRNQMUKVDHCFX-POQQGIQPSA-N	314.290	-1.314	0	1	DAAF	endogenous,in-man
NS(=O)(=O)c1ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc1	27645376	QQBJZBQHKVLMGW-MRVPVSSYSA-N	316.291	-1.008	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO	44889067	SQVRNKJHWKZAKO-ATLLRHMBSA-N	309.271	-3.872	0	1	DAAF	
C[C@@H]1O[C@@H]2O[C@@H]3[C@H](O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@@H]2[C@@H](O)[C@@H]1O	2356540690	GPNBVTXKEGZPLX-DGBQJILGSA-N	322.266	-3.232	0	1	DAAF	
CO[C@@H]1CCO[C@H](COS(=O)(=O)O)[C@H]1OS(=O)(=O)O	13559908	PLNXJVVXWRBDGB-QYNIQEEDSA-N	322.313	-1.202	0	1	DAAF	
CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]c1=O	14590230	HXVKEKIORVUWDR-BDNRQGISSA-N	303.340	-1.763	0	1	DAAF	biogenic
Cc1csc2c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c12	38820026	XAGOOXMHFHXUHD-IOSLPCCCSA-N	314.319	-1.329	0	1	DAAF	
O=c1[nH]cnc2c1[nH]c(=S)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5807389	NSOSGFJJXFKRDG-BDXYJKHTSA-N	300.296	-1.606	0	1	DAAF	
CN(C)c1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl	49014673	UTHRXPNPTDGSIL-AAQQEJRNSA-N	305.718	-1.426	0	1	DAAF	
O=C(O)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356415144	AYXMGGSPWUBIBI-NTZKMGDGSA-N	316.262	-1.731	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356544855	GMIAWATVTRICKZ-IMVJINGESA-N	312.271	-4.758	0	1	DAAF	
O=C(Cc1ccc(O)cc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356414434	WBCJLLACAHOLSS-RMTQGBGSSA-N	313.306	-2.149	0	1	DAAF	
C[C@]1(O)CC[C@@]2(O)[C@@]13C[C@@H]1O[C@](O)(OC[C@@]2(C)[C@@]1(C)O)[C@H]3O	2356464377	HVHCDIWXQWEJOU-OIQCACHKSA-N	316.350	-1.154	0	1	DAAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CO)C[C@@H]12	4260031	KWDLGFSMUXDIRF-OLZOCXBDSA-N	317.345	-1.241	0	1	DAAF	biogenic
Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5486687	MHDPPLULTMGBSI-FULWYAMNSA-N	301.690	-1.327	0	1	DAAF	
N=C(N)NCCC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	15261334	AKAHWGGIUSJNNM-RQJHMYQMSA-N	303.319	-1.989	0	1	DAAF	endogenous,in-vitro
CSCC[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	50026982	UASDAHIAHBRZQV-JGVFFNPUSA-N	305.404	-1.101	0	1	DAAF	endogenous,in-vitro
CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O	238763778	GBIUHAYJGWVNLN-GUBZILKMSA-N	301.343	-1.478	0	1	DAAF	
OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356596656	PDSPQXJADHWOJI-OQEOFVATSA-N	318.278	-2.231	0	1	DAAF	
O=c1nc(O)ccn1C[C@@H]1O[C@H](O)[C@@H]2O[P@](=O)(O)O[C@H]12	2356624303	AFTLDBVPRCDOJK-IHBLQFBFSA-N	306.167	-1.450	0	1	DAAF	
CC(C)[C@@H]1C[C@@H](O)[C@]2(C)[C@@H](O)CC[C@@](O)(CO)[C@@]2(O)[C@@H]1O	238732043	ZBOLCRBSSZCOAU-CLYJXRMCSA-N	304.383	-1.000	0	1	DAAF	
CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C3CCOCC3)C2)C1=O	2356290548	WEXFPFMIWSMODR-RYUDHWBXSA-N	309.366	-1.346	0	1	DAAF	
Cc1cn(C[C@@H](O)[C@@H](O)COCP(=O)(O)O)c(=O)[nH]c1=O	13558077	PLZVYAZGSPQHLF-SFYZADRCSA-N	324.226	-2.281	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](OP(=O)(O)O)O2)cc1F	36175512	GUSUGGMZODUXJY-VPLCAKHXSA-N	312.146	-1.609	0	1	DAAF	
CO[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O	238755472	DTSLJRKHWUXSKO-OQPGPFOOSA-N	310.299	-3.076	0	1	DAAF	
NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	238772082	DXTALIXGVSVUOM-VPCXQMTMSA-N	317.323	-2.455	0	1	DAAF	
C[C@H](Cn1nc2nc(N)nc(N)c2n1)OCP(=O)(O)O	27325575	MYPCPHHUINMGNK-SCSAIBSYSA-N	303.219	-1.074	0	1	DAAF	
CSc1nc(N)c2nn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc2n1	48998194	XQACSXNOCXACAV-BDXYJKHTSA-N	314.327	-1.863	0	1	DAAF	
O=C(O)[C@@H]1O[C@@H](OCCN2C(=O)CCC2=O)[C@@H](O)[C@@H](O)[C@@H]1O	95564894	LFUIYDRRVKIESD-OFKSJOQMSA-N	319.266	-2.956	0	1	DAAF	
N[C@H](CCCCN[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O	257394545	CFQJLIHMLCPJQF-DHRMIASJSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
O=C1O[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O	2356494197	VMBZDIQDNQIPAL-QSECHARJSA-N	308.239	-2.944	0	1	DAAF	
Cc1cn([C@H]2CO[C@@H](COC(=O)C(C)(C)N)O2)c(=O)[nH]c1=O	53185038	XYXBLSBJCMGCDF-RKDXNWHRSA-N	313.310	-1.003	0	1	DAAF	
COc1cc(CO)ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	13481838	SIMPNXWTAVEOTO-ZSLBOAEBSA-N	316.306	-1.634	0	1	DAAF	endogenous,in-man
OC[C@H](O)[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O	48998963	HRTDDKRBZFMLDT-ZGAAAFHUSA-N	314.323	-1.913	0	1	DAAF	
NC[C@H]1O[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@@H](N)[C@H](O)[C@@H]1O	238780163	SYJXFKPQNSDJLI-CPTYHJATSA-N	322.362	-5.116	0	1	DAAF	
O=C(O)[C@H](Cc1cnc[nH]1)NC[C@]1(O)O[C@H](CO)[C@H](O)[C@H]1O	2356373181	UCRYORFHYVRBIO-IMICNGSGSA-N	317.298	-3.204	0	1	DAAF	
O=C1C=C2C=C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]2O1	2356383465	NTDAFPROCLCPBL-BKXVYPHFSA-N	314.290	-2.017	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@H](n3cncn3)[C@H]2O)c(=O)[nH]c1=O	27982125	NFMNMHBUIZBSKA-PKIKSRDPSA-N	309.282	-2.072	0	1	DAAF	
Cn1nc(N)c2nn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23	49018124	QQTLSGPMECXWPS-ATGGXFMISA-N	321.297	-2.093	0	1	DAAF	
OC[C@]1(O)CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	2356312887	MRAAUGYJHQVNBA-LGWJGQBISA-N	312.271	-4.757	0	1	DAAF	
C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O	33980777	YSMPVONNIWLJML-FXQIFTODSA-N	301.299	-1.631	0	1	DAAF	in-vitro
O=C(Cc1ccc(O)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238774264	WBCJLLACAHOLSS-RGCYKPLRSA-N	313.306	-2.149	0	1	DAAF	
O=C1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O	2356494199	VMBZDIQDNQIPAL-YQHAJGPESA-N	308.239	-2.944	0	1	DAAF	
CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc(O)nc(O)c21	2356786318	ZWRGMXWESDHQBQ-UHTZMRCNSA-N	300.271	-2.460	0	1	DAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)cc1O	28968478	RKBUYWWTVZJAMN-JLEYCGRDSA-N	310.155	-2.043	0	1	DAAF	
CC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c(F)c1N	49109613	VWQBKQBRXZFQFP-XYHAGOFUSA-N	302.258	-1.616	0	1	DAAF	
N[C@@H]1c2[nH]cnc2N=CN1C[C@@H](CO)OCP(=O)(O)O	49552065	RTCNQXGRWPQXGC-XPUUQOCRSA-N	305.231	-1.145	0	1	DAAF	
N[C@H](C(=O)O)[C@H]1O[C@H](n2cc(CO)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	238739614	TZQKKPBFBDTCRN-ODFJCRMZSA-N	317.254	-3.940	0	1	DAAF	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@@H]([C@@H]3CO)[C@H](O)[C@@]2(N1)[C@@H]4O	2356793181	KGZUAWGZGFJXGH-YFKOQUPQSA-N	303.271	-4.425	0	1	DAAF	
Nc1ncnc2c1ncn2NC(=O)COCP(=O)(O)O	29339135	VJFKYXLEKQDJIU-UHFFFAOYSA-N	302.187	-1.370	0	1	DAAF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)[n+]([O-])cnc32)[C@H](O)[C@@H]1O	49109605	MFQAUZUXORVPSD-MEUQOTJWSA-N	324.297	-2.598	0	1	DAAF	
CNC(=O)c1cn([C@@H]2[C@H](O)[C@H](CO)O[C@@H](SC)[C@H]2O)nn1	253638217	PIWQODSKVOVSJH-VPWVSVFPSA-N	318.355	-2.019	0	1	DAAF	
OC[C@H]1O[C@@H](Oc2ccc3nc(O)oc3c2)[C@@H](O)[C@H](O)[C@H]1O	2356563734	BCWUFYWJGPPYJP-CSYMLDBXSA-N	313.262	-1.288	0	1	DAAF	
COC(=O)c1cn([C@H]2[C@@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1	40527568	BXGNCMNGDGUSTO-HTFKAIDBSA-N	319.339	-1.592	0	1	DAAF	
CC(=O)OC[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O	85893946	LFSNZQYOCQSGEL-UHFZAUJKSA-N	306.267	-1.509	0	1	DAAF	in-man
N=C1N[C@H](O)[C@@H]2C[C@](O)(CO)[C@H]3[C@H](O)C(=O)O[C@@]2(N1)[C@H]3O	2356852700	QSPPIKMCLCIHLF-UQVKWVBPSA-N	303.271	-4.233	0	1	DAAF	
O=c1[nH]c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cccc2o1	95601215	CCVDKQKBWMYTLX-NBIDRCSRSA-N	313.262	-1.700	0	1	DAAF	
NC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	169317026	NBJQDFBLSRNJJF-MNCSTQPFSA-N	322.115	-2.123	0	1	DAAF	
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@@H]2N[C@@H]2[C@@H]1O	253648146	WKMVJSLNHCBTFR-STNKPZQGSA-N	304.347	-4.463	0	1	DAAF	
O=C1O[C@@H]2[C@H](CO)O[C@H](O)[C@@H](O)[C@@]2(O)C1=Cc1ccc(O)cc1	2356601298	RCKKMKCAIVGNCD-HPYVJYLESA-N	324.285	-1.498	0	1	DAAF	
NCCC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@H](O)[C@@H]1O	6185717	YKEVZUTUKDJXPV-VHSKPIJISA-N	300.315	-3.527	0	1	DAAF	biogenic
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COC(=O)c1ccc(O)cc1	12153523	HELXVRZEFXGLOR-USZNOCQGSA-N	300.263	-1.809	0	1	DAAF	biogenic
OC[C@H]1O[C@@H](n2cnc3c(-c4cc[nH]n4)ncnc32)[C@H](O)[C@@H]1O	13673087	JSTHKKQQYHQLQX-GDECHXLSSA-N	318.293	-1.172	0	1	DAAF	
Nc1nc2c(ncn2C[C@H]2CO[C@H](P(=O)(O)O)O2)c(=O)[nH]1	27108266	ZFJMCEGWBJYTOT-IGJIYHIXSA-N	317.198	-1.422	0	1	DAAF	
O=c1nc(O)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](CO)[C@H]1O	1772656608	LRDZBOUBXUSVDU-FUSRNSPPSA-N	306.246	-2.692	0	1	DAAF	
C[C@@]1(O)[C@@H]2C[C@]34[C@@H](O)[C@@](O)(OC[C@]1(C)[C@@]3(O)CC[C@]4(C)O)O2	2356464379	HVHCDIWXQWEJOU-ZOCRIGIXSA-N	316.350	-1.154	0	1	DAAF	
OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356637360	QHQPAWAPIKTLIR-OQEOFVATSA-N	302.279	-1.937	0	1	DAAF	
Nc1nc(Cl)c2nnn([C@@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4984390	OGDHXDCHRQQLSX-ZXMNWKEDSA-N	300.706	-1.268	0	1	DAAF	
NC(=O)Cc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)c1F	40951217	LZUNZKKIEPFTQF-NUBDZMHLSA-N	302.258	-2.373	0	1	DAAF	
COc1nc(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1C	95562774	JIIKLRHHEVLBIC-FPSVSHIKSA-N	302.287	-2.778	0	1	DAAF	
O=C1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)=C1O	100822492	VMBZDIQDNQIPAL-NTAODCKHSA-N	308.239	-2.944	0	1	DAAF	endogenous,in-man
O[C@H]1[C@H](n2cncn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cncnc1	2356739742	ZVTXHAUXGNWQDA-SJHCENCUSA-N	304.310	-1.116	0	1	DAAF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C(=O)O)c2c(N)ncnc21	28460298	KFTHWKFWOTUZDL-CZTVAOSCSA-N	324.293	-1.287	0	1	DAAF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O	48999131	XGPNUJPPWHGSPB-ZZIUEJKTSA-N	322.325	-1.377	0	1	DAAF	
C[C@H]1OC[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	53684339	LTAGIBUDYBSPEG-HCDBHUNCSA-N	305.327	-3.531	0	1	DAAF	in-vivo
O=C(O)c1[nH]c2c(=O)[nH]cnc2c1[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O	62178725	IXRWPGROSUVTPI-XFTKTDKTSA-N	310.266	-2.324	0	1	DAAF	
CNCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O	72108828	IPFYTWFVOAJGJI-SFYZADRCSA-N	306.344	-1.607	0	1	DAAF	
CCC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	26651749	ZJGJHHKPRTUHSO-LEGDSPTNSA-N	323.309	-1.019	0	1	DAAF	
N=C(N)NCCC[C@H](N)C(=O)NC(=O)CC[C@@H](N)C(=O)O	100770828	NSSFBLAWOMFCOV-NKWVEPMBSA-N	302.335	-2.588	0	1	DAAF	endogenous,in-vitro
NCCCC[C@@H](N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	100822072	HFIFPDNTHBGIPX-NLQNWPTQSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
N[C@@H](CCCCN[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	100822081	CFQJLIHMLCPJQF-COQVWMOOSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
OC[C@@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	96922543	IXFTUTFRGNVOPW-DEPYFDJDSA-N	313.350	-2.112	0	1	DAAF	
C[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@@H]2O)O1	238749569	MFKMTTXJWCEWAW-UOGOZYLGSA-N	304.391	-2.669	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)O[C@H]([C@@H](O)CO)[C@H]1O	587406911	FMPVPFWGKPNTER-XTWPYSKKSA-N	323.301	-1.079	0	1	DAAF	
CN1CN([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=S)c21	49792640	VAXBEGYAFJOXBG-CRKDRTNXSA-N	315.355	-1.626	0	1	DAAF	
O=C(NC[C@@H]1OC[C@H](NC2COC2)[C@H]1O)N1CCOCC1	2356287082	CDLLURRAPPVRQG-SDDRHHMPSA-N	301.343	-1.855	0	1	DAAF	
C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O	28571710	IORKCNUBHNIMKY-VGMNWLOBSA-N	315.326	-1.241	0	1	DAAF	in-vivo
Cc1cn([C@H]2C[C@@H](O)[C@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	36124513	KDBVWKDXPUPPKQ-JKMUOGBPSA-N	308.183	-1.440	0	1	DAAF	
CC1CCN([C@@H]2[C@H](CNS(C)(=O)=O)O[C@@H](CO)[C@H]2O)CC1	2356811304	BMSVXGQUQSNCFW-WUHRBBMRSA-N	322.427	-1.243	0	1	DAAF	
C[C@@H](N)C(=O)N[C@H](CCn1cnc2c(N)ncnc21)C(=O)O	13368766	CXQBUSHAZPWJIG-RNFRBKRXSA-N	307.314	-1.285	0	1	DAAF	biogenic
OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	59586825	AWHHJEGHYHOVRN-UJPOAAIJSA-N	302.279	-1.937	0	1	DAAF	biogenic,in-vitro
Nc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc1	96903022	BKEALCZKFHLCMK-RMPHRYRLSA-N	323.305	-1.166	0	1	DAAF	
N=C(N)N[C@@H]1[C@H](C(=O)O)CN[C@@H](NC(=O)C(F)(F)F)[C@@H]1O	299809625	SEOQAJURKAAXPW-AIHAYLRMSA-N	313.236	-2.492	0	1	DAAF	
O=C(O)CO[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O	26717871	XNFMEARKEBLVHT-JKMUOGBPSA-N	312.167	-1.290	0	1	DAAF	
C[C@H](C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	2356621601	JHQYPWGGGIXTFH-UIDLHBIXSA-N	312.318	-1.480	0	1	DAAF	
C[C@H](C(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	2356621602	JHQYPWGGGIXTFH-YQIHCDSFSA-N	312.318	-1.480	0	1	DAAF	
O=C(O)[C@H](CCN[C@H](CCO)C(=O)O)NCC[C@@H](O)C(=O)O	14858403	QUKMQOBHQMWLLR-DJLDLDEBSA-N	322.314	-2.320	0	1	DAAF	endogenous,in-man
CSc1nc(N)nc2c1nnn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O	17105341	FYUBOHSLQPXGKZ-LRSZDJBLSA-N	312.355	-1.200	0	1	DAAF	
Nc1nc(Cl)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48999225	CSOKRLKONNXJNP-UMMCILCDSA-N	302.678	-1.932	0	1	DAAF	
O=C1c2nccc3c2C[C@H]1N[C@@]31C(=O)O[C@H]([C@H](O)CO)[C@H]1O	963289617	OQBBMUCXTXQUDJ-NZXVRCICSA-N	306.274	-2.373	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)cc1F	25984670	GUSUGGMZODUXJY-KZLJYQGOSA-N	312.146	-1.609	0	1	DAAF	
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1	26266230	BDVBVBRMXRUAQS-DTWKUNHWSA-N	323.309	-1.450	0	1	DAAF	
COCCNc1cc(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O	28526048	XPEBACDHPDSOQG-GDECHXLSSA-N	323.309	-1.716	0	1	DAAF	
O=c1[nH]c2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2[nH]1	140682730	MFGPUMDDJCTHOI-SAFLGMAISA-N	300.227	-3.682	0	1	DAAF	endogenous,in-man
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	238766971	CQHWROCHCWOEOA-CYVWTRJNSA-N	310.299	-3.342	0	1	DAAF	
CC(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](O)CC[C@](O)(CO)[C@@]2(O)[C@@H]1O	2356617984	ZBOLCRBSSZCOAU-QMVGNSNGSA-N	304.383	-1.000	0	1	DAAF	
Nc1ncnc2c1cnn2Cc1cn(COC[C@H](O)CO)nn1	1656915	DIVFBQJZPAOWBQ-SECBINFHSA-N	320.313	-1.624	0	1	DAAF	
CC(C)[C@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	17214383	JHNVKDQXPANPLJ-LPZLMQDUSA-N	308.287	-2.120	0	1	DAAF	
CO[C@@]1(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	27087086	NJRVVFURCKKXOD-DZXYHILESA-N	323.298	-3.218	0	1	DAAF	
O=C(/C=C/c1ccc(O)cc1)OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O	238789159	RDNRPPQDNQOCBZ-NGRFMFCVSA-N	324.285	-1.043	0	1	DAAF	
COC(=O)C[C@H](C[C@H](C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356520008	VYMPNVIBXBAUDP-GWDFCAFTSA-N	324.326	-2.495	0	1	DAAF	
O=C(N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)OCc1ccccc1	40651362	JFBIJRBPQWEESG-CLPYTZEMSA-N	313.306	-1.287	0	1	DAAF	
O=C1c2nccc3c2C[C@H]1N[C@@]31C(=O)O[C@H]([C@H](O)CO)[C@@H]1O	963289616	OQBBMUCXTXQUDJ-JOULHCEFSA-N	306.274	-2.373	0	1	DAAF	
OCc1cc(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356481291	KTBZABPDDREZLL-FHUSYTEZSA-N	302.279	-1.937	0	1	DAAF	
O=C(CO)N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	13515189	VKPOEZPMXKUZBS-PNAXYBNRSA-N	317.187	-3.988	0	1	DAAF	in-vitro
C[C@H]1O[C@@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	238748273	PBUKNNGDHZLXKG-RXUHZCGHSA-N	322.266	-3.123	0	1	DAAF	
OCC1=C[C@H](N[C@@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	253638259	OCTNNXHKAOLDJL-USSBXWKFSA-N	321.326	-4.559	0	1	DAAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	253917068	DSBXPCZHPGLLES-HAVMAKPUSA-N	301.690	-1.327	0	3	DAAF	
Cc1nc2n(C)c3[nH]cnc3c(=O)n2c1C[C@H](O)[C@@H](N)C(=O)O	14884828	YINRDGUEQYDEDR-JGVFFNPUSA-N	320.309	-1.467	0	1	DAAF	biogenic
O=C(O)c1cn([C@]2(C(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1	45391560	TYFTYGYYYXOUKP-UTAYWCBXSA-N	319.226	-3.813	0	1	DAAF	
Nc1nc(=O)n([C@@H]2C[C@H](CO)[C@H](O)[C@H]2O)cc1Br	58563374	AEJHICRQLOZULZ-GVYWOMJSSA-N	320.143	-1.137	0	1	DAAF	
NC(=O)Cc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5538932	QAFWZXHDJZQDCC-AFBSABMPSA-N	324.297	-2.952	0	1	DAAF	
Nc1ncnc2c1c(O)nc(=O)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	1857578436	RLKJPJHPQFWSFP-PCWZKHHASA-N	311.254	-2.914	0	1	DAAF	
OCCc1ccc(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)c(O)c1	2356603038	VMHIJXFSFJELIR-IKOXMDCHSA-N	316.306	-1.894	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	257390371	BUEBVQCTEJTADB-TWCRTVNFSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
COC(=O)CC[C@@H](C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356669568	HEBUDIJNELBPBV-SBBXIOSQSA-N	308.327	-1.608	0	1	DAAF	
CCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	140180097	QOEZQHJNDYABPZ-FAMUSVHTSA-N	305.283	-2.677	0	1	DAAF	
CO[C@@]1(C(=O)O)C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	169371627	NJRVVFURCKKXOD-MZTHJMTDSA-N	323.298	-3.218	0	1	DAAF	
C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(C)COC(=O)[C@@H]3[C@@H]3C[C@@]12[C@@H](O)C(=O)O3	238748473	WJDZTXWWVYSJRB-DLJAQLAPSA-N	312.318	-1.026	0	1	DAAF	
COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356554597	SIMPNXWTAVEOTO-XHJNMGKDSA-N	316.306	-1.634	0	1	DAAF	
N=C(N)/C=C/NC(=O)c1cc(NC(=O)[C@H]2C[C@@H](O)C(=N)N2)c[nH]1	238751343	AFDQPSWDNPFMNH-NPIHWTNLSA-N	319.325	-1.167	0	1	DAAF	
N[C@H](CCCCN[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)C(=O)O	257394547	CFQJLIHMLCPJQF-PIAOCPBHSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
CC[C@H]1CC[C@@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)N1	2356553866	NIFSXMTZZIQERU-MCGOYEIQSA-N	321.370	-2.306	0	1	DAAF	
N[C@H](CN[C@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	22930737	XFTWUNOVBCHBJR-NGJCXOISSA-N	307.259	-3.041	0	1	DAAF	endogenous,in-man
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	95619106	XSXQXHMPBBNYRD-PUPSYBRISA-N	312.271	-4.758	0	1	DAAF	endogenous,world
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC2=CC[C@H](N)C(=O)[C@@H]21)C(=O)O	2356531219	SOPAHPGXYDUTGN-HJGDQZAQSA-N	307.306	-1.540	0	1	DAAF	
C[C@@H](CO)NC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	199399902	FZXBFJQUJFHNLK-MUWJYTSDSA-N	315.282	-3.347	0	3	DAAF	
OC[C@@H]1O[C@@H](O)[C@@H](O[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H]1O	238732302	ZVUOWXAUNRUWMN-ZDYUHPSFSA-N	312.271	-4.757	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14502866	XEYDWXMYBFXGFT-CYDRSHDDSA-N	314.290	-1.508	0	1	DAAF	endogenous,in-man
N=C(N)N[C@H]1[C@@H](C(=O)O)CN[C@H](NC(=O)C(F)(F)F)[C@@H]1O	26577872	SEOQAJURKAAXPW-QMKXCQHVSA-N	313.236	-2.492	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCCF)c(=O)[nH]c1=O	220765818	GLPXIFDTRGSUFI-TURQNECASA-N	304.274	-1.550	0	1	DAAF	
O=C1C[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CO[C@@H]1O2	1772575058	LFBYAPJEVTWTSU-WUYFHPBOSA-N	322.335	-2.398	0	1	DAAF	
CC(=CCC[C@H](C)O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356554231	RYOZPJPMEMWLIF-AJSWTNHPSA-N	306.355	-1.090	0	1	DAAF	
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	3816983	MOIHLLGNDAAJQZ-NHULRPGXSA-N	309.326	-1.106	0	1	DAAF	
Cc1nc2n(C)c3[nH]cnc3c(=O)n2c1C[C@@H](O)[C@H](N)C(=O)O	14884829	YINRDGUEQYDEDR-SFYZADRCSA-N	320.309	-1.467	0	1	DAAF	biogenic
CC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49792371	SLLVJTURCPWLTP-PPSWKLDYSA-N	309.282	-1.604	0	1	DAAF	
NCCCNCCCCNC(=O)C[C@](O)(CC(=O)O)C(=O)O	85590470	JJVVKHQEFSESNM-ZDUSSCGKSA-N	319.358	-1.498	0	1	DAAF	in-vitro
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)OC[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356610288	XSXQXHMPBBNYRD-OCZQKIOQSA-N	312.271	-4.758	0	1	DAAF	
OCC1=C[C@@H](N[C@H]2CO[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	34345267	OCTNNXHKAOLDJL-OVMYTWKTSA-N	321.326	-4.559	0	1	DAAF	in-vitro
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C=C[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356751473	ILKCZSIFTWFKAX-PXDIWLJWSA-N	308.283	-4.176	0	1	DAAF	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[P@@H](=O)O)C(=O)O	13376987	BXWMLAHBZRVRLB-LYFYHCNISA-N	309.259	-1.735	0	1	DAAF	biogenic
NC(=O)CNc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	13383279	BLGGLLGDRXGJJC-ZKWXMUAHSA-N	308.298	-1.636	0	1	DAAF	biogenic
N[C@@H](CCCCN[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)C1=O)C(=O)O	31259647	ZRMPOBPOYIGDMF-ZCLKDUABSA-N	306.315	-2.834	0	1	DAAF	in-vitro,metabolite
N=c1ccn2c(n1)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]12	32067410	MHEIPMMGYDKOAW-XVFCMESISA-N	305.183	-1.509	0	1	DAAF	
OCCNc1nccc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998105	GCQQAGPPKCQETQ-VUXODMRMSA-N	310.310	-1.553	0	1	DAAF	
O=P(O)(O)C(O)(C[n+]1cccc(O)c1)P(=O)(O)O	103263987	DMYZUIOCBXZQGV-UHFFFAOYSA-O	300.120	-1.319	0	1	DAAF	
CSc1nc(O)c2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2n1	254130682	GBYNCABPYXTMHP-FCIPNVEPSA-N	314.323	-1.135	0	1	DAAF	
C[C@@H]1CC[C@@]23O[C@@]4(O)C[C@]12[C@H](O)C(=O)OC[C@]3(CO)[C@@]4(C)O	2356409601	NBNBQHLNNLPHLN-SYBDWKBGSA-N	314.334	-1.089	0	1	DAAF	
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	27415601	DPZDEWLSXRKQCU-ADVRJHOBSA-N	311.273	-1.299	0	1	DAAF	
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H]1O	36272777	FYBIHTIDCZIHLB-PRKAOEEVSA-N	309.282	-1.404	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@H](NC(C)=O)[C@@H]([C@@H](O)C(O)O)O1	40477068	JSXYZQKZYUBJRY-WELJQELGSA-N	309.271	-3.260	0	1	DAAF	
NC[C@@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@H]1O	40747242	FSXMGFDJECXVNY-DSYKOEDSSA-N	306.116	-1.094	0	1	DAAF	
C[C@]1(/C=C/COC(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	13604501	SSPXJFPHCWPEHF-DXXCBAFQSA-N	318.307	-1.163	0	1	DAAF	
O=c1ccc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc2o1	14443525	UMXDJWMIEHQSHF-JSFFLRCESA-N	324.285	-1.028	0	1	DAAF	endogenous,in-man
CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)(O)CCC(=O)O	33769327	LNLFFPBOMACCNX-PRQTWWFRSA-N	311.287	-3.888	0	1	DAAF	in-vitro
O=P(O)(O)O[C@@H]1C[C@@H](OP(=O)(O)O)[C@@H](O)C(O)[C@@H]1O	38599875	SUOVZHSCVZEZAV-TXICZTDVSA-N	324.115	-2.571	0	1	DAAF	
C[S@](=N)(=O)CC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	2356590438	NPPALQSPDYMHBI-VYSJLUBLSA-N	309.344	-1.185	0	1	DAAF	
CN(C)S(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O	61949583	JNIUXLHSUYMAMH-UHFFFAOYSA-N	303.340	-1.184	0	3	DAAF	
OC[C@@H](N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	25992979	IXFTUTFRGNVOPW-VRPMWHRCSA-N	313.350	-2.112	0	1	DAAF	
Nc1ccn([C@@H]2O[C@@](CO)(n3ccnn3)[C@@H](O)[C@@H]2F)c(=O)n1	96907161	WSXMWMJYQCGGIN-WYOJIJJFSA-N	312.261	-2.010	0	1	DAAF	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1	3875254	FOGRQMPFHUHIGU-ZAKLUEHWSA-N	324.182	-2.735	0	1	DAAF	in-vitro
COC(=O)[C@@H](CCCNC(C)=O)NC(=O)[C@H](N)CC(=O)O	27649125	YHLLPKQETZPFRT-RKDXNWHRSA-N	303.315	-1.638	0	1	DAAF	
C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCO	29555501	AEFAYIFOMAOZEA-QWRGUYRKSA-N	316.402	-1.247	0	1	DAAF	
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1	40165423	YQUAKORMLHPSLZ-JBBNEOJLSA-N	323.198	-2.446	0	1	DAAF	endogenous,in-man
COc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	49785512	CMCXJHKNMVLWDH-VITAEQTISA-N	313.270	-2.678	0	1	DAAF	
CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H]1O[C@@H]1C(N)=O)C(=O)O	139991881	BQMJFERCSPVSGR-XAMCCFCMSA-N	316.314	-3.092	0	1	DAAF	
CSC(SC)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](N)[C@@H](C)O	238739236	STJRFBDTLDXYGY-CMLZIERQSA-N	301.430	-1.810	0	1	DAAF	
CN[C@@H]1[C@@H](OC)C[C@@H](N)[C@H](O[C@@H]2OC(CN)=CC[C@@H]2N)[C@H]1O	238750887	RRCVSEIUUWDDGJ-PINMUJDDSA-N	316.402	-2.017	0	1	DAAF	
OC[C@@H]1O[C@H](n2c(O)nc3c(O)nc(O)nc32)[C@H](O)[C@H]1O	2356477158	XRFDFDQNRIGZOW-KBDBTLMNSA-N	300.227	-2.445	0	1	DAAF	
CC(=O)NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O	12503955	MAHIOGAAEAWGLR-RFYOXGOASA-N	305.243	-4.241	0	1	DAAF	
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NC[P@@H](=O)O	26575824	JNMHWVRLLXPEKF-CBAPKCEASA-N	323.286	-1.140	0	1	DAAF	
CNCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O	72108123	IBTOYYSZJZHGCM-BDAKNGLRSA-N	320.371	-1.217	0	1	DAAF	
O=c1[nH]c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2o1	137365690	DOPHGPCHVJEJEQ-RMPHRYRLSA-N	313.262	-1.700	0	1	DAAF	
C[C@@H]1[C@@H](O)C=C2[C@]13C[C@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C	238789028	HXUUMNXQBBQBOJ-HQNREYIHSA-N	310.302	-1.106	0	1	DAAF	
CC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1c1nc(C(N)=O)cs1	1857589843	BGDVLFHAAVUIIM-BZNPZCIMSA-N	301.324	-1.460	0	1	DAAF	
Cn1ccnc1CN1C(=O)CO[C@@H]2CN(S(C)(=O)=O)C[C@H]21	2356286135	UNCPQZPIWCCBQG-NXEZZACHSA-N	314.367	-1.209	0	1	DAAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)O	50027193	MPZWMIIOPAPAKE-RQJHMYQMSA-N	303.319	-1.989	0	1	DAAF	endogenous,in-man
C[C@H]1C(=O)[C@]2(CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	257510178	PDFITCQLYDDVKZ-PTMDEWMFSA-N	316.350	-1.192	0	1	DAAF	endogenous,in-man
O=C(O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356688886	PRBPGFIPERGSFI-BZRINJCVSA-N	314.290	-1.371	0	1	DAAF	
Nc1ncnc2c1ncn2O[C@@H](/C=C/P(=O)(O)O)CO	5941413	IDOLXIZHUZCUIL-IPWVHJGXSA-N	301.199	-1.111	0	1	DAAF	
O=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1	12503831	DJJCXFVJDGTHFX-APTPUMFKSA-N	324.182	-2.735	0	1	DAAF	
N=c1ccn2c(n1)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](CO)O[C@H]12	263602425	MHEIPMMGYDKOAW-MLQRGLMKSA-N	305.183	-1.509	0	1	DAAF	
O=C(O)CS[C@@H]1[C@@H](CO)O[C@@H](n2ccc(O)nc2=O)[C@H]1O	1857640713	OAFKEFIFFSXFRH-KNPZVZKISA-N	318.307	-1.614	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@@H](C(=O)N2CCN(C3=NCCCN3)CC2)C[C@@H]1O	27082140	CTRZMGSRYFRZRL-RNJOBUHISA-N	324.429	-2.095	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	31897617	LQORNWXDTZHUCA-DOLQZWNJSA-N	316.310	-1.874	0	1	DAAF	
CC1=C(CO)[C@@H](CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	35929736	OOKKJUJJHAYTGD-WYWSWGBSSA-N	318.366	-1.088	0	1	DAAF	
O=c1ccn([C@@H]2O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]1	96927008	MFJSMSUFJROBMZ-LNFZUNPYSA-N	322.185	-1.176	0	1	DAAF	
N=C1N=C2C(=NC(=S)N2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C(=O)N1	2356435004	NFUAQFNUDKCNAJ-SAFLGMAISA-N	313.295	-3.070	0	1	DAAF	
C[C@H](O)Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356751266	ZKJQHGCVBWLPKD-DHCPGLSISA-N	314.334	-1.211	0	1	DAAF	
N=C(CCc1cnc[nH]1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356829157	IVLWPPRPYFRCJU-BRANHHFCSA-N	301.299	-1.864	0	1	DAAF	
CSc1nc2nc([C@H](O)[C@@H](O)[C@H](O)CO)cnc2c(=O)[nH]1	6425435	QYMVMQNPXMFLEE-DTLFHODZSA-N	314.323	-1.818	0	1	DAAF	
O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	35185395	DJJCXFVJDGTHFX-YDLFOAGRSA-N	324.182	-2.735	0	1	DAAF	
OCCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1	49112361	DIUAYGKRJPQJDV-YBXAARCKSA-N	303.315	-2.435	0	1	DAAF	
OC[C@H]1O[C@@H](OC[C@H](O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	238731095	DDKQCNQJANTYLB-GMDXDWKASA-N	300.307	-1.464	0	1	DAAF	
Cc1csc2c(=O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c(=O)[nH]c12	105529011	XAGOOXMHFHXUHD-GZCUOZMLSA-N	314.319	-1.329	0	1	DAAF	
Cn1c(N)c2nc(O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O	2356793407	KLVGYWNYZHWMLB-UUOKFMHZSA-N	313.270	-2.971	0	1	DAAF	
COc1ccc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	13540668	MKUSYNYOQWAPFA-DIACKHNESA-N	314.290	-1.348	0	1	DAAF	
Nc1nc(=O)n([C@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	29464021	AEJHICRQLOZULZ-ZAKLUEHWSA-N	320.143	-1.137	0	1	DAAF	
NC(=O)CO[C@@H]1CO[C@@H]2[C@H](NC(=O)N3CCOCC3)CO[C@@H]12	2356816630	DDIAFEWUILVRTM-IQIPOGNMSA-N	315.326	-1.935	0	1	DAAF	
CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O	12503954	MAHIOGAAEAWGLR-RNNBSPCSSA-N	305.243	-4.241	0	1	DAAF	
C[S@@](=O)Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	34809489	WOPHJULDZQYCRH-VMTJLPIZSA-N	304.324	-1.944	0	1	DAAF	
O=c1ccn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)nn2)c(=O)[nH]1	40404100	JJDQNUVSTBBHQB-IQJOONFLSA-N	309.282	-2.183	0	1	DAAF	
C[C@H](N)CN(CC(=O)O)C(=O)Cn1cnc2c(N)ncnc21	58631656	XTYSVUVMWQVHKO-ZETCQYMHSA-N	307.314	-1.331	0	1	DAAF	in-vitro
NC1=N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@@]3(O)CO	261527154	CFMYXEVWODSLAX-RAOZDAFUSA-N	319.270	-5.520	0	1	DAAF	investigational
OC[C@H]1O[C@@H](Oc2cccc3oc(O)nc23)[C@@H](O)[C@H](O)[C@H]1O	2356377517	CCVDKQKBWMYTLX-BRANHHFCSA-N	313.262	-1.288	0	1	DAAF	
COC(=O)[C@@H]1[C@@H](NC(=O)COCC(=O)O)CCN1C(C)=O	12604297	UIPXZXLICTUAOS-KWQFWETISA-N	302.283	-1.634	0	1	DAAF	biogenic
Cc1cn(C[C@H](O)[C@@H](O)COCP(=O)(O)O)c(=O)[nH]c1=O	13558078	PLZVYAZGSPQHLF-YUMQZZPRSA-N	324.226	-2.281	0	1	DAAF	
O=COCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	15217509	JZTZVTCZKZHFNF-ODXREFDESA-N	302.239	-3.179	0	1	DAAF	
Nc1nc2c(ncn2C[C@@H]2CO[C@H](P(=O)(O)O)O2)c(=O)[nH]1	27108264	ZFJMCEGWBJYTOT-MOFOKWOHSA-N	317.198	-1.422	0	1	DAAF	
COC(=O)C1CCN(C(=O)COC(=O)Cn2cnnn2)CC1	2626652	ADPPYNMXOKOGLM-UHFFFAOYSA-N	311.298	-1.372	0	3	DAAF	
CCNC(=S)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13796793	CZEWXDICHLHNGI-FLNNQWSLSA-N	324.366	-1.035	0	1	DAAF	
COC(OC)c1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40763260	UJZCIEXCPDHWGJ-YIZRAAEISA-N	302.283	-1.531	0	1	DAAF	
Nc1ccn([C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	48998432	MTXDYKYUEOVJAS-XVFCMESISA-N	307.199	-2.378	0	1	DAAF	
CC(=O)N[C@@H](CS[C@@H]1CC(=O)N(CC(=O)O)C1=O)C(=O)O	100392789	QKQXHWPRHPDOOT-NKWVEPMBSA-N	318.307	-1.479	0	1	DAAF	
OC[C@@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356538669	MXFNFDZCYXYDOE-LCWFQLOOSA-N	312.271	-4.758	0	1	DAAF	
O[C@@H]1[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H](O)[C@@H](O)[C@H]1O	13524195	QYNRIDLOTGRNML-IZYKXVOOSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
O=C(N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)OCc1ccccc1	40472242	JFBIJRBPQWEESG-ZOLYEBIHSA-N	313.306	-1.287	0	1	DAAF	
C[C@@]1(c2nc(C(N)=O)cs2)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1	95576753	GQACKIQHMWHFCP-ZQKCAKSSSA-N	302.308	-1.092	0	1	DAAF	
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O	238755220	CBMZDPBVDFEWRY-BPUYHBCVSA-N	310.299	-3.342	0	1	DAAF	
OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238778366	LTBAFRQKFIMYQK-URRAVXEXSA-N	314.287	-5.122	0	1	DAAF	
O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)C1(c2ccccc2)CC1	1772582641	ZUNRTLTURNMNDY-DGAVXFQQSA-N	306.362	-1.111	0	1	DAAF	
O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356737546	CBTFERBMQQAROP-OOTJXSFTSA-N	316.262	-1.731	0	1	DAAF	
CC(=O)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	26500448	XGFZBMXFFDOTCM-IZRASGFBSA-N	309.282	-1.777	0	1	DAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O	43100741	QQVLEBJNJDLCJQ-KQYNXXCUSA-N	312.242	-1.764	0	1	DAAF	
C[C@@H]1O[C@H](CNS(=O)(=O)c2ccn(C)n2)[C@@H](O)[C@H](O)[C@@H]1O	1857616817	OUYNEUHPSLRYFP-CNYIRLTGSA-N	321.355	-2.432	0	1	DAAF	
O[C@H]1CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2356509491	QYNRIDLOTGRNML-SEOSQICFSA-N	312.271	-4.758	0	1	DAAF	
CC(C)(C)[C@@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356560093	RZAGWJFGBMUIGY-XVKPBYJWSA-N	314.342	-1.913	0	1	DAAF	
O[C@@H]1[C@H](CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](O)[C@@H](O)[C@H]1O	13524198	QYNRIDLOTGRNML-GIPUVHFJSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
N=C(N)NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49785501	CMXCVCOPPKFMKR-CRKDRTNXSA-N	308.302	-2.489	0	1	DAAF	
O=C1C=C2CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]2O1	2356438546	JTPBTBPQTYCEQH-LWBXTXGISA-N	316.306	-1.793	0	1	DAAF	
O=C(/C=C/c1ccccc1)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	96282386	RSQQQCBNBXRKSQ-OVKHREGHSA-N	323.345	-1.342	0	1	DAAF	
C[C@@H]1CC[C@@]23O[C@@]4(O)C[C@]12[C@H](O)C(=O)OC[C@@]3(CO)[C@@]4(C)O	2356409600	NBNBQHLNNLPHLN-POCIUGDCSA-N	314.334	-1.089	0	1	DAAF	
CSc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1670864	SQLCLIXUUBBOOP-KMPDEGCQSA-N	313.339	-1.258	0	1	DAAF	
Nc1ncn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	16952860	WODABQYEPQRZOS-ZXXMMSQZSA-N	324.186	-3.051	0	1	DAAF	
C[C@H]1[C@H](NC(=O)Cc2csc(N)n2)C(=O)N1OCC(=O)O	29235685	RPRJBLIEDWZYLN-CDUCUWFYSA-N	314.323	-1.001	0	1	DAAF	
O=C(NC[C@@H]1OC[C@H](NC2COC2)[C@@H]1O)N1CCOCC1	2356287083	CDLLURRAPPVRQG-SRVKXCTJSA-N	301.343	-1.855	0	1	DAAF	
OC[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356501747	LTBAFRQKFIMYQK-XGWBRSPTSA-N	314.287	-5.122	0	1	DAAF	
CC(C)C[C@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356734405	MJPKMDAPFRGJGV-IUCAKERBSA-N	314.342	-1.913	0	1	DAAF	
CSc1nc(N)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5889985	DYJHKYXQMNRKKJ-FULWYAMNSA-N	304.328	-2.075	0	1	DAAF	
CN(C)c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl	49014676	UTHRXPNPTDGSIL-PNHWDRBUSA-N	305.718	-1.426	0	1	DAAF	
O=S(=O)(Cc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	66123986	UDJIORVHQZZHIW-NAWOPXAZSA-N	318.347	-1.599	0	1	DAAF	
CCCCOC(=O)C[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85878301	YUPCLHHTUNDMAN-WHYJQZRCSA-N	322.354	-1.075	0	1	DAAF	in-man
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O	137447459	SBANPBVRHYIMRR-DCAQKATOSA-N	315.370	-1.088	0	1	DAAF	
O=C1C[C@H](c2ccc(O)cc2)[C@]2(O1)C(=O)O[C@H]([C@H](O)CO)[C@H]2O	166657055	JVCLQSJXGOABTC-ZUJPDMLGSA-N	324.285	-1.199	0	1	DAAF	
CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](N3C=N[C@H]4C(=O)N=C(N)N=C43)[C@@H]2O1	169320388	ASEVJDCHKXRVFW-UYEZSENVSA-N	323.309	-1.810	0	1	DAAF	
COc1ccc(CO)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356307117	XZJNAGUADSDPHE-XHJNMGKDSA-N	316.306	-1.634	0	1	DAAF	
NC(=O)CC[C@H](NCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O	2356551217	UXVGPBLLNUTXSC-ZJRNDGRSSA-N	308.287	-4.061	0	1	DAAF	
C[C@@H](O)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1	13477995	JOXSFRTWDJVKNF-YPMHNXCESA-N	310.402	-1.087	0	3	DAAF	
O=c1ccc2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc2o1	14443529	UMXDJWMIEHQSHF-IKSZGEOFSA-N	324.285	-1.028	0	1	DAAF	endogenous,in-man
Cc1cn([C@@H]2O[C@H](CO)[C@H](n3cncn3)[C@@H]2O)c(=O)[nH]c1=O	27982119	NFMNMHBUIZBSKA-UYAYMFIHSA-N	309.282	-2.072	0	1	DAAF	
OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O	28463717	SLCZDPXCZLKLKY-PEBLQZBPSA-N	307.306	-1.083	0	1	DAAF	
C[C@H](CN(C)CCO)Cn1cnc2c1c(=O)n(C)c(=O)n2C	84403361	GYHUHVAQUBVRNT-SNVBAGLBSA-N	309.370	-1.006	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](O)C(=O)[C@@H](O)C1=O	587404107	NCVOGYGGSPALOE-QHBPRCKVSA-N	319.269	-1.276	0	1	DAAF	
O=C(O)C(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C1C=CCC1	2356512144	NTGRMYTXYZZTFO-WPYQSKQHSA-N	302.279	-1.508	0	1	DAAF	
COC1=C[C@H]2[C@H]3C(=O)NC(=O)[C@H]3[C@H]1[C@H]1[C@H]3C(=O)NC(=O)[C@H]3[C@@H]21	169369913	NYSWBHNBHPPOIS-BWHAKJNKSA-N	302.286	-1.200	0	1	DAAF	
O=C(O)C[C@](O)(C[C@@H](OP(=O)(O)O)C(=O)O)C(=O)O	238764962	FALPOIVZVAYAKB-WVBDSBKLSA-N	302.128	-1.771	0	1	DAAF	
CCOC(=O)CNc1nnnn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	254080371	VJYDCIQASGUGEE-VCGXYPBASA-N	303.275	-2.740	0	1	DAAF	
CN(C)c1ccc(C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1	16052336	OULLPOCYJLHTGG-AAVRWANBSA-N	309.366	-1.463	0	1	DAAF	in-vitro
OC[C@@]1(O)C[C@H](NC/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	25992415	ONPHRCLQNNGLIT-KVRDMQQMSA-N	309.362	-1.132	0	1	DAAF	
OC[C@@H](O)[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O	48998959	HRTDDKRBZFMLDT-RWONEVQGSA-N	314.323	-1.913	0	1	DAAF	
C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O	3949849	UQSFUQLWOVFBKX-CZDOKNLBSA-N	318.351	-1.427	0	1	DAAF	in-vivo
CC(=O)NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	15261551	JAAJGIIASALJIT-IUCAKERBSA-N	303.315	-1.336	0	1	DAAF	endogenous,in-man
O=C1C=C2C=C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]2O1	34645269	NTDAFPROCLCPBL-PSERGMTQSA-N	314.290	-2.017	0	1	DAAF	
O[C@@H]1[C@H](NCc2cncnc2)[C@H]2CO[C@@H](O2)[C@H]1n1cncn1	2356739740	ZVTXHAUXGNWQDA-LBELIVKGSA-N	304.310	-1.116	0	1	DAAF	
COc1cc(=O)n(C)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356843087	NBUZNNRKEINXIX-GCJRFFTHSA-N	317.294	-2.427	0	1	DAAF	
CSc1nc(O)c2ncc([C@H](O)[C@@H](O)[C@@H](O)CO)nc2n1	17213941	QYMVMQNPXMFLEE-GEVIPFJHSA-N	314.323	-1.405	0	1	DAAF	
CCNC(=O)N[C@H](C)C(=O)N1CCNCCNCCNCC1	49000031	HQFZEKWDLGMWMG-GFCCVEGCSA-N	314.434	-1.695	0	1	DAAF	
CNS(=O)(=O)NCc1nc2ccc(S(N)(=O)=O)cc2[nH]1	586942737	HRPCMPOCAREISI-UHFFFAOYSA-N	319.368	-1.236	0	1	DAAF	
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	238749819	YTUPGVNLNVATQP-PMWMVPJLSA-N	316.306	-2.164	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)C=C[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356648397	YTUPGVNLNVATQP-UVDRMBIFSA-N	316.306	-2.164	0	1	DAAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@H]3C(N)=O)S[C@H]12	27418290	BLKVJVCKZUYMDB-OEINQFCBSA-N	313.335	-1.636	0	1	DAAF	
NC(=O)[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@@H](O)C1	34601429	DLTOXAHPWHUWNI-HRDYMGRSSA-N	305.283	-3.652	0	1	DAAF	
CC(C)C[C@H](NC(=O)[C@H]1CSCN1)C(=O)NCC(N)=O	169319161	YHDIXRGFNDVJNO-DTWKUNHWSA-N	302.400	-1.219	0	1	DAAF	
CCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	85616615	HHBDDEZLXDKDHK-SEUCRPFGSA-N	323.309	-1.019	0	1	DAAF	in-vitro
O=c1[nH]cnc2c(CNC[C@H](O)CP(=O)(O)O)c[nH]c12	96282362	GLYTVTTVHOOYFN-ZETCQYMHSA-N	302.227	-1.121	0	1	DAAF	
NC(=O)C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27638157	FNKQRHHGSNGCKW-QMMMGPOBSA-N	315.307	-1.608	0	1	DAAF	
NC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	169319730	QCLPVGABRSOHHA-VPCXQMTMSA-N	317.254	-3.988	0	1	DAAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1O	28865001	OZIJVETXFNJQSZ-BSFVXNEUSA-N	308.298	-1.572	0	1	DAAF	
Nc1nc2c(nc(NO)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	48998421	RSXBCNVKGMXLHG-RUVBSYQFSA-N	314.258	-2.886	0	1	DAAF	
CO[C@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)N	1772649386	NUBDWQSOQDTYBD-PIEOMLNGSA-N	309.326	-1.420	0	1	DAAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O	29051936	XGPNUJPPWHGSPB-QRIDJOKKSA-N	322.325	-1.377	0	1	DAAF	
C[C@@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1([C@@H]2O)[C@@H]3O	38236956	XXUFXWUHBMGUMY-QOZOJKKESA-N	303.271	-4.283	0	1	DAAF	
O=C(N[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1cccs1	169343608	NUQNLONPCIGJKB-UFNQKSLJSA-N	303.292	-1.630	0	1	DAAF	
O=C1Nc2ccccc2[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356551276	XWBYNODXNDRASJ-PWBIQZBHSA-N	311.290	-1.504	0	1	DAAF	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@@](C)=O	5351476	GVKNNGSGOIYHSQ-WPRAMCLVSA-N	315.351	-1.760	0	1	DAAF	
O=C(O)CC[C@@H](NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O	85589841	GAQNUGISBQJMKO-RXMQYKEDSA-N	321.238	-1.899	0	1	DAAF	endogenous,in-man
N[C@@H](CCCCNC[C@@]1(O)O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)O	95619233	ZAWLGBRDVQURAK-DSPMHBFJSA-N	308.331	-3.040	0	1	DAAF	in-man
C[C@H](O)[C@H](C(=O)O)N(C[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O)N=O	263611723	XKGFBXMVLNFKCK-WDVGISTPSA-N	310.259	-3.395	0	1	DAAF	
NCCc1ccc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356651136	CRBKOYNHUIEGNA-BJJPWKGXSA-N	315.322	-1.928	0	1	DAAF	
OC[C@H]1O[C@H](OC[C@@H](O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	2356738207	DDKQCNQJANTYLB-PRFQISJJSA-N	300.307	-1.464	0	1	DAAF	
CO[C@@H]1O[C@H](C)[C@](O)([C@@H](O)C[C@@H](OC)[C@H](O)[C@H](C)O)C[C@@H]1O	2356766403	DPJADXJMXJQMMX-QHSHROKHSA-N	324.370	-1.633	0	1	DAAF	
O=C(O)CC[C@H](N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O	49055078	YKZPDWADMAAVCX-FQXPNUMPSA-N	309.271	-3.306	0	1	DAAF	
CCC[C@@H](C(=O)OC[C@H](N)C(=O)O)N(C)S(=O)(=O)NC	58631258	ORANEODMBGJMSF-YUMQZZPRSA-N	311.360	-1.494	0	1	DAAF	in-vitro
O=[S@](CCc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	66123983	MXSSIIJFICBNQB-UXSFISIKSA-N	316.375	-1.222	0	1	DAAF	
CSc1nc(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(O)n1	254129309	DYJHKYXQMNRKKJ-GFRUICAKSA-N	304.328	-1.663	0	1	DAAF	
CC(C)CC[C@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356835541	KSQUXZFVIOCIHF-AJSWTNHPSA-N	308.371	-1.010	0	1	DAAF	
O=C(CCCCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	253684899	HBCYWVNLHCSNOL-NELYUFSOSA-N	307.343	-2.502	0	1	DAAF	
O=C(O)c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356603135	ZABGRNGGJZBHDJ-OOTJXSFTSA-N	316.262	-1.731	0	1	DAAF	
NC[C@@H]1O[C@H](OC2[C@H](O)[C@@H](N)C[C@@H](N)[C@H]2O)[C@H](N)[C@H](O)[C@@H]1O	40747210	ZYIPIEMXJZJLOV-AZAZJZMBSA-N	322.362	-5.116	0	1	DAAF	
NSc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48999685	CJLGKICMXLNQBD-DAGMQNCNSA-N	313.339	-1.409	0	1	DAAF	
Nc1nc(Cl)nc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49785325	ASOUJKHDWJZTCE-JEMLMZEFSA-N	301.690	-1.327	0	1	DAAF	
Nc1nc2c(sc(=O)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	49785718	TZYVRXZQAWPIAB-ZZGSYZFTSA-N	316.295	-2.660	0	1	DAAF	
O=c1[nH]cnc2c(CN[C@H](CO)COP(=O)(O)O)c[nH]c12	96282349	OICBWUCRIUYBNO-SSDOTTSWSA-N	318.226	-1.189	0	1	DAAF	
C[C@H](O)Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356751267	ZKJQHGCVBWLPKD-GKEDWUBWSA-N	314.334	-1.211	0	1	DAAF	
COC(=O)/C=C/c1nn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40520124	YJLYYJQICHEART-LDGXEWFHSA-N	313.266	-2.242	0	1	DAAF	
CC(C)[C@]12CC[C@](C)([C@@H](O)[C@H]1O)[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]12	26384338	FDYBFOOELQMIDR-WEZKAYOASA-N	316.394	-1.146	0	1	DAAF	
O=c1[nH]cnc2c1ncn2CCO[C@H](CO)CP(=O)(O)O	72175643	NQACUYLBHCGRGS-SSDOTTSWSA-N	318.226	-1.325	0	1	DAAF	
O=C1N[C@H]2[C@H](O)[C@@H](O)[C@@H](O)C[C@@H]2c2cc3c(c(O)c21)OCO3	90614746	SBTGHBALOCEVOR-JWZTYSBRSA-N	309.274	-1.197	0	1	DAAF	
CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	238783168	IWTIVOVYLNLEEE-FQBZRKIMSA-N	324.326	-2.688	0	1	DAAF	
CN1C(=N)NC(=O)C1=C[C@H]1Cn2cnc(=O)c3nc(O)n(c32)C1	2356486722	BNXDXEIAWGCYRM-LURJTMIESA-N	315.293	-1.191	0	1	DAAF	
O=C(O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356682207	HFFREILXLCWCQH-OOTJXSFTSA-N	316.262	-1.731	0	1	DAAF	
CS(=O)(=O)c1c(C(N)=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49000116	ZFABCKALFAJFMN-FJGDRVTGSA-N	321.311	-3.003	0	1	DAAF	
N[C@@H](CCC(=O)N[C@@H](Cn1ccc(=O)o1)C(=O)O)C(=O)O	13356164	XXZPYJHULCBZPT-BQBZGAKWSA-N	301.255	-1.797	0	1	DAAF	endogenous,in-man
CC(=O)N[C@H]1[C@H](C[C@H](O)CO)O[C@@](F)(C(=O)O)[C@H](F)[C@@H]1O	1857751815	NDXUMNONGSWWQV-QYKRXNJRSA-N	313.253	-1.917	0	1	DAAF	
O=c1[nH]c(=O)c2[nH]c(=O)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	14687105	XRFDFDQNRIGZOW-UZJDFGQCSA-N	300.227	-3.682	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1	169371625	NJRVVFURCKKXOD-LNTIRVFTSA-N	323.298	-3.218	0	1	DAAF	
Cc1cn([C@@H]2C[C@H](N)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	6234663	BQZMHQZNZNBJNF-FXQIFTODSA-N	321.226	-1.431	0	1	DAAF	
CC=C[C@H](O)[C@H](O)C=CC(=O)OC[C@@H](CO)[C@@H](O)C(=O)OC	2356443531	OOPWNLISSIKRHD-LSCVPOLPSA-N	318.322	-1.474	0	1	DAAF	
C[C@@H](Cn1nc2nc(N)[nH]c(=O)c2n1)OCP(=O)(O)O	3626596	IWBJWGPUBWGCDK-BYPYZUCNSA-N	304.203	-1.363	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1Br	169314599	BEUNBHHQKSXBQI-KWPFTWCOSA-N	323.099	-2.088	0	1	DAAF	
N=C(N)NCC[C@@H](NC(=O)CN)C(=O)N1CCC[C@@H]1C(=O)O	2356484876	KKBWDNZXYLGJEY-HTQZYQBOSA-N	314.346	-2.621	0	1	DAAF	
O[C@@H]1[C@@H](NCc2cncnc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1	2356739741	ZVTXHAUXGNWQDA-MLGHIDQZSA-N	304.310	-1.116	0	1	DAAF	
C[C@]1(Cn2cc(N)nn2)[C@H](C(=O)O)[C@H]2C(=O)C[C@H]2S1(=O)=O	29247036	LDDMNOXUAMVHDZ-PBCZWWQYSA-N	314.323	-1.294	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	86005645	BUEBVQCTEJTADB-KPXPISIRSA-N	312.271	-4.758	0	1	DAAF	in-man
N=C(N)NCC[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O	238764363	KKBWDNZXYLGJEY-YUMQZZPRSA-N	314.346	-2.621	0	1	DAAF	
CCn1c(=O)c2c(no[n+]2[O-])n(COCCOC(C)=O)c1=O	299838660	QTATXFZEARRZOS-UHFFFAOYSA-N	314.254	-1.658	0	1	DAAF	
N[C@H](C(=O)O)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O	1772586940	SGLABSMCQFZROL-IUCAKERBSA-N	302.308	-1.029	0	1	DAAF	
Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CN)[C@@H](O)[C@@H]3O2)cn1	2356306935	UTQVKWCZFDBTFN-APLVYKGISA-N	310.354	-1.329	0	1	DAAF	
O=C1C=C2CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]2O1	2356438544	JTPBTBPQTYCEQH-AIOHCSOJSA-N	316.306	-1.793	0	1	DAAF	
CC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356499407	DDMBYMQDYQAZRZ-BJJPWKGXSA-N	314.290	-1.227	0	1	DAAF	
CCOC(=O)[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49068634	VIROIISSHQXSLF-XQXXSGGOSA-N	304.230	-2.142	0	1	DAAF	
C[C@@H]1C[C@H](O)[C@H](O)[C@@]2(CO)[C@H](O)[C@H](O)[C@@H]3[C@@H](O)[C@]12OC3(C)C	238733533	UGZROEHMUUOUIC-XJDZDFDJSA-N	318.366	-2.013	0	1	DAAF	
N[C@H]1C[C@@H](N)[C@@H](O[C@H]2O[C@@H](CO)C(=O)C[C@H]2N)[C@@H](O)[C@H]1O	2356342886	DUGNFLRRNRIJOU-GVJUTMJESA-N	305.331	-3.845	0	1	DAAF	
C[C@@H]1CC[C@]2(O)[C@@]13C[C@@]1(O)O[C@@H](OC[C@@]2(CO)[C@]1(C)O)[C@H]3O	2356770897	KUKISUZDSVUJAS-VHZVTWCJSA-N	316.350	-1.297	0	1	DAAF	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]cn1	1707386	ZXULXPPIWNHVGN-QWRGUYRKSA-N	306.326	-1.097	0	1	DAAF	
NC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28823033	MRVWQDQRJFAPMW-KQYNXXCUSA-N	309.286	-2.304	0	1	DAAF	in-vivo
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C	58583058	UYHHAZHYPGNKPQ-UWVGGRQHSA-N	315.374	-1.020	0	1	DAAF	
COC(=O)c1cn([C@@H]2[C@@H](O)[C@H](SC)O[C@H](CO)[C@@H]2O)nn1	28107855	BXGNCMNGDGUSTO-YBEMZLNNSA-N	319.339	-1.592	0	1	DAAF	
CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@@H](CO)[C@@H](O)[C@@H]1O	3870080	FZLJPEPAYPUMMR-SLBCVNJHSA-N	301.188	-2.961	0	1	DAAF	in-vitro,metabolite
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CN)O[C@@](O)(C(=O)O)C[C@H]1O	15206120	PSFLJKJWZHEYMD-FALICOJDSA-N	308.287	-3.905	0	1	DAAF	
COC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC(C)(C)C	27652977	NKILDKXOJMGREZ-SVRRBLITSA-N	304.299	-1.212	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](O)[C@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	36124510	KDBVWKDXPUPPKQ-CHKWXVPMSA-N	308.183	-1.440	0	1	DAAF	
O=C(O)COc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	169319733	USRLFNWKFDPHGR-UIISKDMLSA-N	302.239	-2.359	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)CC1(O2)C(=O)[C@H](O)C(=O)[C@@H](O)C1=O	587404106	NCVOGYGGSPALOE-GHMZBOCLSA-N	319.269	-1.276	0	1	DAAF	
Nc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356516961	QRDWANCOZXNBEU-NKGMTQDZSA-N	313.262	-1.682	0	1	DAAF	
O=C(O)[C@H]1O[C@H](Oc2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356865381	WKLTZESWXSHMHG-RWHSBRQSSA-N	302.235	-1.631	0	1	DAAF	
CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O	28002997	LUHXTNFKFHSKGZ-QWRGUYRKSA-N	309.322	-1.033	0	1	DAAF	
N[S@](=O)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49112510	CVUBOZOQGQKAPH-JQMOSUSDSA-N	315.311	-2.581	0	1	DAAF	
N=C(N)NCCC[C@@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)O	50027219	MPZWMIIOPAPAKE-RNFRBKRXSA-N	303.319	-1.989	0	1	DAAF	endogenous,in-man
O=c1nc(O)ccn1[C@@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O	2356369890	UNCDCHFDSMPFJG-DBRKOABJSA-N	310.155	-2.365	0	1	DAAF	
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2OP(=O)(O)O)c(=O)n1	1529593	YQUAKORMLHPSLZ-PSQAKQOGSA-N	323.198	-2.446	0	1	DAAF	
Nc1nc([S@@](N)=O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	95562087	DCJWWWXRECZCFZ-VQUBMVBBSA-N	314.327	-1.970	0	1	DAAF	
N[C@@H](CCCCNC[C@@]1(O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	95619235	ZAWLGBRDVQURAK-GOVZDWNOSA-N	308.331	-3.040	0	1	DAAF	endogenous,in-man
CC(=O)NCCC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	15261548	JAAJGIIASALJIT-DTWKUNHWSA-N	303.315	-1.336	0	1	DAAF	endogenous,in-man
Cc1cn([C@@H]2CN(C(=O)P(=O)(O)O)C[C@H]2O)c(=O)[nH]c1=O	45370388	CFDPBOPUGKGHEZ-RNFRBKRXSA-N	319.210	-1.640	0	1	DAAF	
OCCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49000198	BBOCDRLDMQHWJP-PPSWKLDYSA-N	311.298	-2.158	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O	1857554922	ULNDBJQKEXZTSX-RKQHYHRCSA-N	316.306	-1.543	0	1	DAAF	
CSc1nc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)n1C	1617784	YHJJABWUPHGAQK-WOPPDYDQSA-N	318.355	-2.065	0	1	DAAF	
Nc1ccn([C@H]2C=C[C@@H](P(=O)(O)O)O[C@H]2CO)c(=O)n1	3626375	RIMWJMIMBQFXCD-ACLDMZEESA-N	303.211	-1.182	0	1	DAAF	
O=C(O)c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	6095208	TZPBMNKOLMSJPF-HMUNZLOLSA-N	300.263	-1.437	0	1	DAAF	in-vitro
Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNCC(=O)O	13472892	MJNZXMLMXUTNDN-UXBLZVDNSA-N	309.329	-2.770	0	1	DAAF	
C[C@H]1C(=O)[C@@]2(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@@H]1C2	14493338	PDFITCQLYDDVKZ-JZWCZNJQSA-N	316.350	-1.192	0	1	DAAF	endogenous,in-man
O=c1nc[nH]c2c1nnn2CCCn1nnc2c(O)ncnc21	17219122	ZAPPSJLNEAOBKS-UHFFFAOYSA-N	314.269	-1.155	0	1	DAAF	
NC(=O)c1ncn([C@@H]2O[C@H](CSCCO)[C@@H](O)[C@H]2O)n1	96903741	YTVFKJQKVBHXOS-DAGMQNCNSA-N	304.328	-2.278	0	1	DAAF	
OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	238761962	LEUVSJRLKRPZQN-UXXRCYHCSA-N	314.334	-1.210	0	1	DAAF	
OC[C@]1(O)CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	2356312889	MRAAUGYJHQVNBA-SGWYLTSVSA-N	312.271	-4.757	0	1	DAAF	
O[C@@H]1[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H](O)[C@@H](O)[C@H]1O	13524189	QYNRIDLOTGRNML-ZAAOVNBLSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
O=C(CP(=O)(O)O)NCCNC(=O)CP(=O)(O)O	24799180	RPUNQQORCLHWTD-UHFFFAOYSA-N	304.132	-2.426	0	1	DAAF	in-vitro
NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c2ncnc(N)c12	36152339	DPZDEWLSXRKQCU-FMRNTLLBSA-N	311.273	-1.299	0	1	DAAF	
COc1nc(Cl)c(C(N)=O)nc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	38983485	GOZNVUHTRUAJQP-DTKRFWQTSA-N	319.701	-1.609	0	1	DAAF	
CC(C)(C)[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(N)=O)C(=O)O	238733091	RZAGWJFGBMUIGY-HRMFDQEDSA-N	314.342	-1.913	0	1	DAAF	
CCCCOC(=O)C[C@H](C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257715494	YUPCLHHTUNDMAN-VYEAZLRYSA-N	322.354	-1.075	0	1	DAAF	endogenous,in-man
C[C@H]1O[C@@H](O[C@@H]2[C@H](O)O[C@H](C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	238745752	LGZDMFLDPIGJEV-GJJFSLIDSA-N	310.299	-3.342	0	1	DAAF	
CSc1nc(O)c(N)c(N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)n1	263608468	TZLFZCHHZJNLME-BZKDHIKHSA-N	304.328	-1.663	0	1	DAAF	
O=c1cnc2c(O)nc(O)nc2n1C[C@H](O)[C@@H](O)[C@@H](O)CO	2356673463	IZHUKSHKRISQGL-ZVQZEWSASA-N	314.254	-3.327	0	1	DAAF	
Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)C)[C@@H](O)[C@H]1O	40406101	BDRUNDKEQQVJJG-QYVSTXNMSA-N	308.342	-1.102	0	1	DAAF	in-vivo
C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O	64633879	QVRWXXYMZHICKL-SGSFWAJCSA-N	310.299	-3.340	0	1	DAAF	in-vitro
O=C1NC(NCc2ccccc2)=N[C@]12O[C@H](CO)[C@@H](O)[C@H]2O	103275135	YFRDJFLTPFWOJT-ZHSDAYTOSA-N	307.306	-1.929	0	1	DAAF	
NC1=N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	261527153	CFMYXEVWODSLAX-MAXDNBITSA-N	319.270	-5.520	0	1	DAAF	investigational
O=c1ccc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cccc2o1	85876225	UMXDJWMIEHQSHF-URWOTSEESA-N	324.285	-1.028	0	1	DAAF	in-man
Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2nc(=O)[nH]c(=O)c1-2	198963286	DXCHBDNCTNTTGX-PCWZKHHASA-N	311.254	-3.375	0	1	DAAF	
COc1ccc(C=O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356764937	ZWHUKDIMCJMIIA-BJJPWKGXSA-N	314.290	-1.314	0	1	DAAF	
NCCCC[C@H](C(=O)O)N(O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356855373	RCPOVANIIKXVTB-RRDOJEEWSA-N	324.330	-2.940	0	1	DAAF	
N/C(=N/CCC[C@@H](N)C(=O)O)N[C@H](CCC(=O)O)C(=O)O	9214240	BZUMXZRZGXIMHD-RNFRBKRXSA-N	304.303	-1.599	0	1	DAAF	biogenic
NC(=O)[C@H]1CS[C@@H]2CC[C@@H](NC(=O)[C@@H]3CCCN3)C(=O)N12	26396156	CIQJMJMMYZSNJV-SGIHWFKDSA-N	312.395	-1.228	0	1	DAAF	
O=C(CCCCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253684905	HBCYWVNLHCSNOL-VXJWHYQWSA-N	307.343	-2.502	0	1	DAAF	
O=C(O)c1cnccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356391228	LRAYZXVBPSCDCZ-ULHKAFAUSA-N	301.251	-2.042	0	1	DAAF	
O=C1CCn2ccc(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c21	2356504761	DPMJANKSTKAYOQ-NGBXAZJTSA-N	313.306	-1.609	0	1	DAAF	
N=c1ccn2c(n1)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]12	11612793	MHEIPMMGYDKOAW-CCXZUQQUSA-N	305.183	-1.509	0	1	DAAF	
N[C@@H]1C[C@@H](n2cc(Br)c(=O)[nH]c2=O)O[C@H]1CO	40525643	WZVDOANMUPJDJO-VQVTYTSYSA-N	306.116	-1.094	0	1	DAAF	
C[C@@H](O)[C@H]1O[C@H](n2cc(C(=N)N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49019241	HDMOZNFHABFACL-MEBHBEGVSA-N	323.309	-1.991	0	1	DAAF	
C/C=C/[C@H](O)[C@H](O)/C=C\C(=O)OC[C@@H](CO)[C@H](O)C(=O)OC	83923788	OOPWNLISSIKRHD-OAPIPOKSSA-N	318.322	-1.474	0	1	DAAF	in-vitro
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H](CN)CC[C@@H]2N)[C@H](N)C[C@H]1OC	238757448	LVWCJJGPEHPHJN-NDNRZGRHSA-N	318.418	-2.142	0	1	DAAF	
O=C1C=C2C=C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]2O1	2356383467	NTDAFPROCLCPBL-NTLAHAQOSA-N	314.290	-2.017	0	1	DAAF	
NCCCC[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O	39817963	WDEHMRNSGHVNOH-UWVGGRQHSA-N	300.359	-1.366	0	1	DAAF	
O=C1C[C@H](c2ccc(O)cc2)[C@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@@H]2O	90697290	JVCLQSJXGOABTC-KHTVDDERSA-N	324.285	-1.199	0	1	DAAF	
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O	1857747932	ALFLBPNQQXFFGM-GPTQDWHKSA-N	304.251	-2.018	0	1	DAAF	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN)[C@H](O)[C@@H]2O1	2356777299	RRWMZCIDAQCAMD-IJPSMNBWSA-N	310.354	-1.329	0	1	DAAF	
NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356872562	BCKGZPDZDXSRJT-NEBZKDRISA-N	309.390	-1.786	0	1	DAAF	
NC(=O)c1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	59024801	MPKMHKPVIZKETF-QNSHHTMESA-N	305.294	-1.692	0	1	DAAF	
N[C@@H](CCCCN[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	86022096	CFQJLIHMLCPJQF-JHFCWAQUSA-N	322.314	-2.950	0	1	DAAF	in-man
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@@]1(O)O[C@@H](OC[C@@]2(C)[C@@]1(C)O)[C@@H]3O	101628012	DKGBXLFQVHZUEF-VFDALTQOSA-N	316.350	-1.298	0	1	DAAF	
CS(=O)(=O)N1CCN[C@H](C(=O)N[C@H]2CCCNC2=O)C1	2356318227	AAZXEDNLBNFPGT-IUCAKERBSA-N	304.372	-2.385	0	1	DAAF	
OC[C@]12OC[C@@H]3O[C@@](CO)(OC[C@@H](O1)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O	5426435	WMUHBTATSZQNJG-XGJBPGJHSA-N	324.282	-4.348	0	1	DAAF	in-vitro
N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](N)C[C@H](N)[C@@H](O)[C@@H]1O	13507544	JGSMDVGTXBPWIM-HBQMUCPZSA-N	323.346	-5.082	0	1	DAAF	
C[C@H](O)[C@H]1O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	27204022	MRSNQSBRIDAVKH-OFUYCCORSA-N	308.294	-1.626	0	1	DAAF	
Nc1nc(N)c(CC(=O)O)c(OCCOCP(=O)(O)O)n1	27560792	NVNLWRXWFIBJKB-UHFFFAOYSA-N	322.214	-1.201	0	1	DAAF	
C[C@@H](N)C(=O)N[C@@H]1[C@@H](C)OC(=O)C2=C(O)C[C@@H](O)[C@@H](O)[C@H]21	100307592	PQVQBAAWCOTEBG-PEVUSZGSSA-N	300.311	-1.683	0	1	DAAF	in-vitro
C[C@@H](C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	238753781	JHQYPWGGGIXTFH-YVCUYBATSA-N	312.318	-1.480	0	1	DAAF	
CN1CCC(N[C@@H]2CO[C@@H](CNS(C)(=O)=O)[C@@H]2O)CC1	2356287548	LLCNGROOFCEEOZ-GRYCIOLGSA-N	307.416	-1.652	0	1	DAAF	
NCCC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@H](O)[C@H]1O	6185719	YKEVZUTUKDJXPV-FYBVGQRMSA-N	300.315	-3.527	0	1	DAAF	biogenic
Nc1nc(N2C[C@@H](N)C[C@@H](N)C2)nc(N2C[C@@H](N)C[C@@H](N)C2)n1	28604393	HVXPCZIZFCCNSV-YNFQOJQRSA-N	322.421	-2.817	0	1	DAAF	
C[C@]1(Cn2cc(N)nn2)[C@H](C(=O)O)[C@@H]2C(=O)C[C@@H]2S1(=O)=O	29247054	LDDMNOXUAMVHDZ-HLFIEIIFSA-N	314.323	-1.294	0	1	DAAF	
NC1=N[C@H](O)[C@H]2C[C@@](O)(CO)[C@H]3OC(=O)[C@@H](O)[C@]2(N1)[C@@H]3O	38247921	MUWJNPOMZLQMND-YPAKJVKUSA-N	303.271	-4.648	0	1	DAAF	
CC(=O)N[C@H]([C@H](O)[C@H](O)CO)[C@H]1O[C@](O)(C(=O)O)C[C@@H]1O	38539280	ZKDMLSDSJQJFAB-AFFLNRCMSA-N	309.271	-3.872	0	1	DAAF	
O=C1C[C@H](c2ccc(O)cc2)[C@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@H]2O	166657171	JVCLQSJXGOABTC-PFZXPDKNSA-N	324.285	-1.199	0	1	DAAF	
O=c1c2nc(O)[nH]c2nnn1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356326265	VSJLOSHYLAZFPD-UTNYCYKOSA-N	315.242	-3.807	0	1	DAAF	
C[C@H](N)C(=O)N[C@H](CCO)C(=O)N[C@@H](CC(=O)O)C(=O)O	2356623909	OGSAEMMXCPDVRH-XVMARJQXSA-N	305.287	-2.755	0	1	DAAF	
O=C1Nc2ccccc2O[C@@H]1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356375146	SFAHCAMKUIRNCU-KISRQWFGSA-N	311.290	-1.772	0	1	DAAF	
Cc1cn([C@H]2C[C@H](n3nncc3CO)[C@@H](CO)O2)c(=O)[nH]c1=O	33487712	KNQFJXBSYIQYDS-HBNTYKKESA-N	323.309	-1.550	0	1	DAAF	
COc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998748	MWVSREMEETTXDC-BDXYJKHTSA-N	313.270	-2.678	0	1	DAAF	
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1	95921644	NJRVVFURCKKXOD-BZKDFATFSA-N	323.298	-3.218	0	1	DAAF	
CC(C)(C)[C@@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O	2356560091	RZAGWJFGBMUIGY-XCBNKYQSSA-N	314.342	-1.913	0	1	DAAF	
CC(=O)NN1C(=O)N[C@]2(O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O	12503953	MAHIOGAAEAWGLR-JZISLWQYSA-N	305.243	-4.241	0	1	DAAF	
O=C1NCCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(C(=O)O)c21	34397674	VVUIITZEIIWLAQ-XYHAGOFUSA-N	312.278	-1.916	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)nc1CC(F)(F)F	40520083	ZELMDIQXLJNQQP-QYNIQEEDSA-N	311.216	-1.323	0	1	DAAF	
N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	27077072	QIFGMZZTJRULMA-XLPZGREQSA-N	319.314	-1.670	0	1	DAAF	in-vitro
N[C@H]1C[C@@H](N)[C@@H](O)C[C@@H]1C(=O)N1CCN(C2=NCCCN2)CC1	27082147	CTRZMGSRYFRZRL-RVMXOQNASA-N	324.429	-2.095	0	1	DAAF	
NCCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49018536	UNYKZPOSLVYGBY-WOUKDFQISA-N	309.330	-2.424	0	1	DAAF	
O=c1[nH]c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	238775607	BCWUFYWJGPPYJP-RMPHRYRLSA-N	313.262	-1.700	0	1	DAAF	
N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cc(CO)on1	474609809	VNXNVHKMXXXWFQ-HBNTYKKESA-N	324.293	-1.144	0	1	DAAF	
COc1cc(CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356554595	SIMPNXWTAVEOTO-BJJPWKGXSA-N	316.306	-1.634	0	1	DAAF	
O=c1ccc2c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc2o1	257555565	UMXDJWMIEHQSHF-DJIJKHNZSA-N	324.285	-1.028	0	1	DAAF	endogenous,in-man
OC[C@H](OS(O)(O)O)[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO	263621312	YWOSRVQDYDWMAB-GOFVFXDOSA-N	319.332	-2.738	0	1	DAAF	in-vivo
Nc1nc(N)c2nnn(C[C@@H](CF)OCP(=O)(O)O)c2n1	3636938	BZVKDXBBAQWXEO-SCSAIBSYSA-N	321.209	-1.124	0	1	DAAF	
N=c1nc(O)c2ncn(CC[C@H](O)CP(=O)(O)O)c2[nH]1	1911577314	XDVOFZOAMIIRCY-YFKPBYRVSA-N	303.215	-1.127	0	1	DAAF	
Nc1nc(O)nc(O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356439994	JJWYIMQKLTVAGZ-YURLSANASA-N	305.243	-3.351	0	1	DAAF	
CCc1cn([C@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)c(=O)[nH]c1=O	28968444	YHGHKYKLGXASNH-LKEWCRSYSA-N	322.210	-1.186	0	1	DAAF	
C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	34150384	PBUKNNGDHZLXKG-UYKOWFBBSA-N	322.266	-3.123	0	1	DAAF	in-vitro
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](P(=O)(O)O)[C@H]2O)c(=O)[nH]1	105530507	GLFLOZNLDYSPKW-XVFCMESISA-N	308.183	-2.667	0	1	DAAF	
N=c1nc2c(ncn2CC[C@@H](N)CP(=O)(O)O)c(N)[nH]1	1911578554	NNCZOMMAVVWYJR-RXMQYKEDSA-N	301.247	-1.284	0	1	DAAF	
O=C(O)[C@@H](O)C[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356439687	ZUYPVQFMUYPJIH-RRVXVBPLSA-N	312.271	-4.001	0	1	DAAF	
COC1=C(NCCO)C[C@](O)(CO)C[C@@H]1N(C)CC(=O)O	2356831241	JNIOOCVVWFSPKT-GXFFZTMASA-N	304.343	-1.672	0	1	DAAF	
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	3870006	RTNBXJBOAIDPME-HTPUFBNKSA-N	318.171	-3.417	0	1	DAAF	biogenic
Nc1nc2c(sc(=O)n2[C@H](CO)OC(CO)CO)c(=O)[nH]1	26823006	MMOCMMCXICJVHG-YFKPBYRVSA-N	318.311	-2.411	0	1	DAAF	
O=S(=O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](OSO)[C@@H]1O	584905293	OPPADQYGDDCNPC-RXRWUWDJSA-N	308.286	-2.249	0	1	DAAF	in-vitro
COC(=O)C[C@H](C[C@H](C)O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356542975	HIXHJQYDTOCADR-GWDFCAFTSA-N	308.327	-2.221	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85909104	XEYDWXMYBFXGFT-BTXBGFNFSA-N	314.290	-1.508	0	1	DAAF	in-man
N[C@H](CN[C@H](CN[C@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O	196921871	XFTWUNOVBCHBJR-HSUXUTPPSA-N	307.259	-3.041	0	1	DAAF	endogenous,in-man
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C1OCCO1	40564919	WIZAHAAPTPUJFC-DJLDLDEBSA-N	300.267	-1.777	0	1	DAAF	
C[C@H]1O[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	49110485	PBBHKTCJSYPUQF-ZZGSYZFTSA-N	300.296	-1.632	0	1	DAAF	
C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O	64633715	QVRWXXYMZHICKL-JEFBLGPNSA-N	310.299	-3.340	0	1	DAAF	in-vitro
NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O	84728941	ZKKIOLGROGUAEJ-YUMQZZPRSA-N	316.314	-3.386	0	1	DAAF	
CCn1c(=O)[nH]c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N	102055620	OWBXVFHXUZEQTI-FCKMSMMTSA-N	311.298	-2.363	0	1	DAAF	
O=C(O)c1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356625947	GEZJVEGHJRPQEX-OQEOFVATSA-N	316.262	-1.731	0	1	DAAF	
CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	3833806	MAHIOGAAEAWGLR-UTAYWCBXSA-N	305.243	-4.241	0	1	DAAF	in-vivo
N[C@H](CCCCNC[C@]1(O)O[C@H](CO)[C@H](O)[C@H]1O)C(=O)O	261499748	ZAWLGBRDVQURAK-GPTQDWHKSA-N	308.331	-3.040	0	1	DAAF	endogenous,in-man
C[C@H](O)[C@H](C(=O)O)N(C[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O)N=O	263611721	XKGFBXMVLNFKCK-PCLWXIDFSA-N	310.259	-3.395	0	1	DAAF	
O=C(O)[C@H]1O[C@@H](Oc2c(O)cccc2O)[C@@H](O)[C@H](O)[C@H]1O	2356501975	SOHXEAWMMVSJFL-KVTNBQGISA-N	302.235	-1.631	0	1	DAAF	
C[C@@H](O)[C@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356505313	AAJDHOXHRGMSLB-QLHLUDRRSA-N	324.370	-2.039	0	1	DAAF	
O=Cc1cc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356581009	HKXYEFSXRYCSHH-OOTJXSFTSA-N	316.262	-1.911	0	1	DAAF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NCC(=O)O)[C@H]2S1(=O)=O	66156422	DUHCDANZGNDGME-GKROBHDKSA-N	306.296	-2.142	0	1	DAAF	
O=COCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	15217507	JZTZVTCZKZHFNF-BDNRQGISSA-N	302.239	-3.179	0	1	DAAF	biogenic
O=C(CCCCCO)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	28130672	HBCYWVNLHCSNOL-BNPPUKTJSA-N	307.343	-2.502	0	1	DAAF	
NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)O	40979761	HASQYEMOVKEDAX-UHFFFAOYSA-N	302.331	-2.061	0	1	DAAF	
Cc1cc2[nH]c(=O)c(=O)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C	95914855	SLOQSNHEHSCLGS-UPJWGTAASA-N	324.333	-1.618	0	1	DAAF	biogenic,in-vitro
O=c1ccoc(CO)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238767809	WIXHNHDLCMYIIY-VPVGIAQFSA-N	304.251	-2.689	0	1	DAAF	
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]2O)[C@H](N)[C@H](O)[C@H]1O	253820050	ZYIPIEMXJZJLOV-QJDHDDNUSA-N	322.362	-5.116	0	1	DAAF	
CCC[C@@](C)(CO)CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356597192	XSMXMGXXNMLRBB-JEVTZZNTSA-N	308.327	-1.306	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2CO[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356691721	VCTBNHVCBSUQPG-VFPAIHOMSA-N	312.271	-4.758	0	1	DAAF	
O=CNCC(=O)N[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	3869328	VDXLUNDMVKSKHO-YDLFOAGRSA-N	314.187	-3.595	0	1	DAAF	in-vitro,metabolite
OC[C@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O	5426363	WMUHBTATSZQNJG-IKNOIHQQSA-N	324.282	-4.348	0	1	DAAF	in-vitro
O=c1ccn([C@H]2C[C@@H](CO)N(CP(=O)(O)O)C2)c(=O)[nH]1	45358312	HJUCQUULZWXSAL-YUMQZZPRSA-N	305.227	-1.721	0	1	DAAF	
C[C@@]1(O)[C@@H]2C[C@@]3(C(=CC[C@@]3(C)O)C1(CO)CO)[C@H](O)C(=O)O2	238787985	QMGMGRBONMRZLD-KHBBOIOASA-N	314.334	-1.534	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2CO[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356691719	VCTBNHVCBSUQPG-NMJRCLKPSA-N	312.271	-4.758	0	1	DAAF	
O=C(Cc1ccc(O)cc1)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	2356582310	DYXTYVPJBXFSMA-WNWFYDSVSA-N	314.290	-2.335	0	1	DAAF	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN)[C@@H](O)[C@@H]2O1	2356777300	RRWMZCIDAQCAMD-XSYNQRDESA-N	310.354	-1.329	0	1	DAAF	
CSc1nc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)n1C	16953137	YHJJABWUPHGAQK-IOXZJONWSA-N	318.355	-2.065	0	1	DAAF	
OC[C@@H](O)[C@@H](O)Cc1cncc([C@H](O)[C@H](O)[C@H](O)CO)n1	39201320	MBHUNOHYVYVNIP-MTVMDMGHSA-N	304.299	-3.519	0	1	DAAF	in-man
CN(C)C[C@H](Cn1ccc(N)nc1=O)OCP(=O)(O)O	40475238	JBOOYKIWLXTTBA-MRVPVSSYSA-N	306.259	-1.093	0	1	DAAF	
O=C(O)c1ccccc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356645247	JSCWDKKMLIQCMR-NKGMTQDZSA-N	314.246	-1.344	0	1	DAAF	
O=C1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O	257567145	VMBZDIQDNQIPAL-RPLFRNAJSA-N	308.239	-2.944	0	1	DAAF	endogenous,in-man
O=C(CCCCCO)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	28130683	HBCYWVNLHCSNOL-HFULGKRXSA-N	307.343	-2.502	0	1	DAAF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@@H](O)[C@@H]1O	29409687	XGPNUJPPWHGSPB-NMSKTSORSA-N	322.325	-1.377	0	1	DAAF	
CC(=O)N[C@@H]1[C@@H](SC(=S)N(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	45255516	RPNBGHNLLNTXOI-JDDHQFAOSA-N	324.424	-1.490	0	1	DAAF	
CC(C)OC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49792565	ILHYRCQZCNEJHZ-NHRVJRKFSA-N	323.309	-1.021	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](N(O)C(N)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	31872408	GQUKYSQQRZCVEM-PRJMDXOYSA-N	300.271	-1.737	0	1	DAAF	
CCOC(=O)[C@H]1O[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O	14961503	FPAGWFYFKBSXRX-HGNGGELXSA-N	314.294	-1.491	0	1	DAAF	
OC[C@H]1O[C@H](OCCC2(O)CCC(O)CC2)[C@@H](O)[C@H](O)[C@H]1O	2356564334	ZVHXRQYGDOHSKK-YRCSAQOXSA-N	322.354	-2.141	0	1	DAAF	
CC(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@H]1O[C@](O)(C(=O)O)C[C@@H]1O	13813233	ZKDMLSDSJQJFAB-IYZUGMNGSA-N	309.271	-3.872	0	1	DAAF	
NC(=O)OC[C@@H]1c2c(O)cc(CO)cc2N2C[C@H]3N[C@H]3[C@]1(O)O2	83921894	WUQJQATXUALTBZ-KTYXOBNBSA-N	323.305	-1.142	0	1	DAAF	in-vitro
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1	103265464	MNOBZZBOCIDPJZ-GSWPYSDESA-N	309.282	-1.889	0	1	DAAF	
NC(=O)[C@H]1CS[C@@H]2CC[C@@H](NC(=O)[C@H]3CCCN3)C(=O)N12	26396161	CIQJMJMMYZSNJV-ZYUZMQFOSA-N	312.395	-1.228	0	1	DAAF	
Nc1nc(N)c(C(=O)NC(N)N)nc1I	29395330	PCCMVJAKQCQQPS-UHFFFAOYSA-N	323.098	-1.824	0	1	DAAF	
CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O	33821311	BULFTXGJKXVMER-LNFKQOIKSA-N	301.343	-1.071	0	1	DAAF	in-vivo
COC(=O)CCC(=O)CNC(=O)[C@H](CC(=O)O)NC(C)=O	40937113	UEPPSCSHIGCDRZ-VIFPVBQESA-N	302.283	-1.396	0	1	DAAF	
O=c1ccn([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	40953862	VCBYDBJSZPKARR-ZOQUXTDFSA-N	322.210	-2.276	0	1	DAAF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)c2c(N)ncnc21	39026318	RMZSYMXAGASGPU-NHULRPGXSA-N	308.294	-1.625	0	1	DAAF	
O=C1N[C@@H]2[C@H](C[C@H](O)[C@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCCO3	1857560978	OKTKDIKXOONFJR-YCAPNTSFSA-N	323.301	-1.155	0	1	DAAF	
CN1CCN(c2nc3c(N)ncnc3n2C[C@@H](O)CO)CC1	2124460	PRVAREZPBWTFDH-SECBINFHSA-N	307.358	-1.487	0	1	DAAF	
COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)CCC1	29311674	HXGDZVBPVJZYJO-YUMQZZPRSA-N	315.326	-1.495	0	1	DAAF	
N=C1N[C@@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	38665613	CFMYXEVWODSLAX-LQRXLWILSA-N	319.270	-5.310	0	1	DAAF	in-vitro
CN1C(N)=NC(=O)/C1=C/[C@H]1Cn2cnc(=O)c3[nH]c(=O)n(c32)C1	144292840	BNXDXEIAWGCYRM-VLJCEMICSA-N	315.293	-1.813	0	1	DAAF	
COC(=O)C[C@H](C[C@H](C)O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238739336	HIXHJQYDTOCADR-MKUGJQNMSA-N	308.327	-2.221	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O[C@@H](CO)[C@H](C)O)O[C@H](CO)[C@@H](O)[C@@H]1O	238771562	RVQKKAGYGVTHJB-UOWIQSJTSA-N	309.315	-3.312	0	1	DAAF	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1ncc(O)nc1=O	254141535	CDXWGODPHKIAQE-VEFXURFASA-N	316.270	-3.540	0	1	DAAF	
O=C(O)[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	257515297	PRBPGFIPERGSFI-XUJSNPBDSA-N	314.290	-1.371	0	1	DAAF	endogenous,in-man
COC1=C(OC)[C@](O)(C2=C(OC)C(=O)N(C)C2=O)N(C)C1=O	2356541184	QDXCTIHWPPJERX-CYBMUJFWSA-N	312.278	-1.450	0	1	DAAF	
COC[C@H]([C@H](O)[C@H](O)C(=O)NCC[C@@H](C)C(=O)O)N(C)C	2356721475	FZGZSMWACJEAKR-ZNSHCXBVSA-N	306.359	-1.488	0	1	DAAF	
O[C@H]1[C@H]2c3cc4c(cc3CN3CC[C@](O)([C@@H](O)[C@@H]1O)[C@H]23)OCO4	73169475	OQLSHVLYNQPINY-YUDUXTHKSA-N	321.329	-1.086	0	1	DAAF	
CC[C@@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356676370	RPOFRRIWKBGKCV-FQIARQCESA-N	308.371	-1.010	0	1	DAAF	
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]1[C@@H](O)[C@H](O)CO	4175578	SQVRNKJHWKZAKO-RGJNTOLQSA-N	309.271	-3.872	0	3	DAAF	in-vitro
O=CNCC(=O)N[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	31259272	VDXLUNDMVKSKHO-JBBNEOJLSA-N	314.187	-3.595	0	1	DAAF	in-vitro,metabolite
CC(=O)c1cc(O)cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	40933859	BJVICRMXLCEIEC-RGDJUOJXSA-N	314.290	-1.227	0	1	DAAF	
CCNc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49018405	DYUUBGFOLQRPCY-FCKMSMMTSA-N	310.314	-1.548	0	1	DAAF	
O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)[C@@H]2c2cc3c(cc21)OCO3	72175444	RSJVXFJIYJPCDB-CWWXBFDASA-N	323.301	-1.684	0	1	DAAF	
CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	79269566	HJFULAPSZBQQMV-IOSLPCCCSA-N	324.297	-1.616	0	1	DAAF	
CC(=O)N[C@H]1[C@H](OC[C@@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	95921606	REDMNGDGDYFZRE-WNBQUBFESA-N	308.287	-3.641	0	1	DAAF	
N=C1N=C(N)N=C(N)[C@H]2N=CN([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@@H]12	169322487	IBEAYMSZGGCQOU-RWHZOPHQSA-N	311.302	-3.831	0	1	DAAF	
OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnc([C@H](O)[C@H](O)[C@H](O)CO)cn1	4544494	NPWQIVOYGNUVEB-PQTSNVLCSA-N	320.298	-4.028	0	1	DAAF	in-man
OC[C@H]1O[C@H](OCCc2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14503539	DIGNKQFJIIKEBA-DGTMBMJNSA-N	300.307	-1.249	0	1	DAAF	endogenous,in-man
NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	14826064	ZYEWPVTXYBLWRT-PJGXCUNHSA-N	301.255	-3.824	0	1	DAAF	biogenic
OCCOCC(COCCO)(COCCO)COCCO	87528314	RRQXXKCYECDESZ-UHFFFAOYSA-N	312.359	-1.992	0	1	DAAF	in-vitro
N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO	103561250	CFMYXEVWODSLAX-RQAVBQDHSA-N	319.270	-5.310	0	1	DAAF	world
O=C1O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@]2(O)/C1=C\c1ccc(O)cc1	238742986	RCKKMKCAIVGNCD-HSHPWXJHSA-N	324.285	-1.498	0	1	DAAF	
OC[C@H]1O[C@@H](OCCC2(O)CCC(O)CC2)[C@@H](O)[C@H](O)[C@H]1O	2356564333	ZVHXRQYGDOHSKK-VKGOMXMLSA-N	322.354	-2.141	0	1	DAAF	
COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C	5963143	JRYYPGRGZBRRME-UGZBIMKRSA-N	315.326	-1.616	0	1	DAAF	in-vitro
C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NN)nc(N)nc32)[C@@H]1O	71330164	SYWBVTXWOUAWQC-RUQSRZACSA-N	311.302	-2.304	0	1	DAAF	
CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	139341503	KUIFHYPNNRVEKZ-BIORGJIFSA-N	322.314	-3.253	0	1	DAAF	in-vitro
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	238760292	UMXWTYBXHADELM-BAFSKJBISA-N	324.330	-5.048	0	1	DAAF	
O=C(O)[C@H]1O[C@H](Oc2c(O)cccc2O)[C@@H](O)[C@H](O)[C@H]1O	2356501974	SOHXEAWMMVSJFL-AAAIQGHPSA-N	302.235	-1.631	0	1	DAAF	
CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	5422873	IATMAQXWZNAXLV-FLNNQWSLSA-N	308.298	-1.884	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](N)[C@H](C(=O)NCC(=O)O)O2)c(=O)[nH]c1=O	5855835	LYQGRZZILQKUDK-BKPPORCPSA-N	312.282	-2.339	0	1	DAAF	
COc1cc(CO)ccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	13481839	SIMPNXWTAVEOTO-MQLXINIDSA-N	316.306	-1.634	0	1	DAAF	endogenous,in-man
NC(=O)CNc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	14920117	BLGGLLGDRXGJJC-OOZYFLPDSA-N	308.298	-1.636	0	1	DAAF	biogenic
O=c1[nH]c(=O)n([C@H]2C[C@@H]3O[PH](O)(O)OC[C@H]3O2)cc1F	28245693	MFAPENOARGRTBO-RRKCRQDMSA-N	310.174	-1.227	0	1	DAAF	
Nc1nc2c(c(=O)[nH]1)NCN2CCOCCP(=O)(O)O	43066641	FZOXQSGSMTWUDL-UHFFFAOYSA-N	305.231	-1.264	0	1	DAAF	
CC(=O)N[C@H]1[C@H](SC(=S)N(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	45253147	RPNBGHNLLNTXOI-IGORNWKESA-N	324.424	-1.490	0	1	DAAF	in-vivo
O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCN[C@@H]3[C@H]1CN[C@@H]2C(=O)O	49803732	LFBQZWUYIICLCE-PTGIAXFKSA-N	316.310	-2.645	0	1	DAAF	
NC[C@@H](CON)OC(=O)CCCNc1nc(N)nc(N)n1	58506602	MMRAMOSQOXCMJP-LURJTMIESA-N	300.323	-2.011	0	1	DAAF	
C[C@@H]1C(=O)[C@@]2(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@@H]1C2	85884128	PDFITCQLYDDVKZ-CZLSZRIGSA-N	316.350	-1.192	0	1	DAAF	in-man
NC(=O)CC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	584905675	SNIATPDKUZZXAT-VISRLPHGSA-N	308.287	-3.904	0	1	DAAF	in-vitro
CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](Cn1nnnc1C)N2C	618012525	OIPUNAZJOJONJV-OUAUKWLOSA-N	322.373	-1.111	0	1	DAAF	
OCC1=C[C@@H](N[C@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	14689490	OCTNNXHKAOLDJL-PFSZNMBTSA-N	321.326	-4.559	0	1	DAAF	
O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2[nH]cnc(=O)c12	17174905	LQXDVFNMJJJMGK-ICQCTTRCSA-N	311.250	-1.966	0	1	DAAF	biogenic
C[C@H](O)[C@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	17214374	XKGFBXMVLNFKCK-FCXSISOOSA-N	310.259	-3.395	0	1	DAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ccsc12	17259149	BXHVEARKNSUHAO-QGOVLLJGSA-N	300.292	-1.637	0	1	DAAF	
CO[C@@H]1CCO[C@H](COS(=O)(=O)O)[C@@H]1OS(=O)(=O)O	29413433	PLNXJVVXWRBDGB-FSDSQADBSA-N	322.313	-1.202	0	1	DAAF	
CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2ccncc2)[C@H]1O	2356287135	CSFOGLYALYASDT-GRYCIOLGSA-N	301.368	-1.151	0	1	DAAF	
CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1	28763657	JJIUCKAIOZUHRX-ODXREFDESA-N	311.312	-1.174	0	1	DAAF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]2O)[C@@H]3O)[C@H]1O	2356420678	JWMBOBQNPBCYER-YHEZNKSFSA-N	324.282	-4.352	0	1	DAAF	
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@@H]2O)OC[C@H](O)[C@@H]1O	2356625167	CQAJMVMIABDADT-KVLZLVIFSA-N	324.282	-3.548	0	1	DAAF	
COC(=O)[C@@H](COC(=O)C(C)C)NC(=O)[C@H](N)CC(=O)O	27650131	CWKHHYLHENIUDG-HTQZYQBOSA-N	304.299	-1.355	0	1	DAAF	
NC(=O)[C@@]1(n2cc(CO)nn2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	45389382	LHOHGCVFLJUVEK-GBMPTNJUSA-N	304.259	-4.618	0	1	DAAF	
O=S(=O)(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	2178319847	CROHWZJTELBQEI-RMPHRYRLSA-N	319.335	-2.235	0	1	DAAF	
CC1CCN([C@@H]2[C@H](CNS(C)(=O)=O)O[C@@H](CO)[C@@H]2O)CC1	2356811302	BMSVXGQUQSNCFW-RVMXOQNASA-N	322.427	-1.243	0	1	DAAF	
COC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC1CCCC1	27649041	RTSGCIPLUNJINX-SCZZXKLOSA-N	316.310	-1.068	0	1	DAAF	
O=c1[nH]c(O)nc2c1[nH]c(=O)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49089172	XRFDFDQNRIGZOW-RUVBSYQFSA-N	300.227	-3.270	0	1	DAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356648398	YTUPGVNLNVATQP-YIXOMCSVSA-N	316.306	-2.164	0	1	DAAF	
C[C@@H]1C[C@H](O)[C@]2(O)[C@]3(C)COC(=O)[C@H]3[C@H]3C[C@@]12[C@@H](O)C(=O)O3	2356688342	WJDZTXWWVYSJRB-AXGUGIGOSA-N	312.318	-1.026	0	1	DAAF	
CCC1=C(C)C(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C1=O	2356692079	IPUNBNMYMPOIEC-WPSCEVPVSA-N	301.295	-2.118	0	1	DAAF	
CC(=O)c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1	95920945	HACVSHGRHKRNKG-HHCWIIQDSA-N	304.324	-1.443	0	1	DAAF	in-vitro
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)NCc1ccccc1	169700543	OSTTYOKHHAHMQO-MROQNXINSA-N	312.391	-1.180	0	1	DAAF	
C[C@]1(O)CC=C2C(CO)(CO)[C@@](C)(O)[C@H]3C[C@]21[C@H](O)C(=O)O3	2356481456	QMGMGRBONMRZLD-RDIPKWCJSA-N	314.334	-1.534	0	1	DAAF	
O=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	14687101	XRFDFDQNRIGZOW-AJFJRRQVSA-N	300.227	-3.682	0	1	DAAF	in-vitro
OC[C@]1(O)C[C@H](NC[C@@H](O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	25994081	JXMMSBGBIKHJSP-VRPMWHRCSA-N	313.350	-2.112	0	1	DAAF	
O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O	238752337	ZDYMSMNATFVIJZ-HMUNZLOLSA-N	316.262	-1.946	0	1	DAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)O[C@H]([C@H](O)CO)[C@@H]1O	587406906	FMPVPFWGKPNTER-IKVITTDRSA-N	323.301	-1.079	0	1	DAAF	
C[C@]1(O)[C@@H](n2cnc3c(C(=N)N)ncnc32)O[C@H](CO)[C@H]1O	49785857	HULDKANSDXIIHG-VWCQISNXSA-N	308.298	-1.888	0	1	DAAF	
O=C(CCCCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253684907	HBCYWVNLHCSNOL-YVPHMZQXSA-N	307.343	-2.502	0	1	DAAF	
NCCCC[C@H](N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O	257433630	HFIFPDNTHBGIPX-NLCUZPRVSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
OC[C@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356531099	PJZDEFWGKUGLDC-GNQVXAQXSA-N	324.282	-4.352	0	1	DAAF	
COC(=O)[C@@H](C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC	96902550	UYALNSFOJUOCGU-FXQIFTODSA-N	304.299	-1.355	0	1	DAAF	
CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](N3C=N[C@@H]4C(=O)N=C(N)N=C43)[C@@H]2O1	169320389	ASEVJDCHKXRVFW-ONFVWQTASA-N	323.309	-1.810	0	1	DAAF	
OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@H](O)[C@@H]2O)[C@H](O)[C@H]3O	238747463	WMUHBTATSZQNJG-SJVLTBHDSA-N	324.282	-4.348	0	1	DAAF	
Cc1cn([C@@H]2C[C@@H](N)[C@@H](C(=O)NCC(=O)O)O2)c(=O)[nH]c1=O	1637676	LYQGRZZILQKUDK-FJXKBIBVSA-N	312.282	-2.339	0	1	DAAF	
NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	13673331	OVNSMQPCAXGZLO-SHYZEUOFSA-N	307.284	-2.595	0	1	DAAF	
NC1=N[C@H](O)[C@H]2C[C@@](O)(CO)[C@H]3OC(=O)[C@@H](O)[C@]2(N1)[C@H]3O	197190626	MUWJNPOMZLQMND-WFBDQOJQSA-N	303.271	-4.648	0	1	DAAF	
OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	238735679	KMIKSOYDDIZGBV-OQOONSNCSA-N	312.271	-4.758	0	1	DAAF	
O=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	2356342959	HBVGYHUWOQIXHJ-YOWKYNACSA-N	320.187	-4.538	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356535406	YNHLBDYXAQJXAN-CEVVYJGNSA-N	312.271	-4.758	0	1	DAAF	
C[C@@H]1NN[C@@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@H](O)[C@@H]1O	53244070	NMAVBYYJTDZYCC-JDCLNJACSA-N	308.382	-1.741	0	1	DAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN)O1	5884110	LMLQOZLLZRAPEM-MIDKXNQYSA-N	322.314	-3.251	0	1	DAAF	in-vitro
CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1C(=O)O	95573024	AXJCPZSCCWEXJA-RNJXMRFFSA-N	302.214	-1.021	0	1	DAAF	
N[C@@H](CCCCNCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O	100403566	BFSYFTQDGRDJNV-VFRUTBLMSA-N	308.331	-3.198	0	1	DAAF	in-vitro
C[C@H](O)[C@]12CO[C@H]([C@@H]1O)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2	169350471	XVTBRCBZUBYPBW-MQYGFGHXSA-N	309.282	-1.890	0	1	DAAF	
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	238743254	MXFNFDZCYXYDOE-KKKCBHSCSA-N	312.271	-4.758	0	1	DAAF	
COCc1cn(C[C@@H]2C[C@H](NS(C)(=O)=O)[C@@H](O)[C@H]2O)nn1	2356290566	WPAYHOIPAJDWSU-DMLMCSCLSA-N	320.371	-1.916	0	1	DAAF	
CNC(=O)c1cn([C@H]2[C@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1	40527390	PIWQODSKVOVSJH-CQKCGHAMSA-N	318.355	-2.019	0	1	DAAF	
O=P(O)(O)O[P@](=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	64622179	IFCVBEAOTXDWNE-TXICZTDVSA-N	310.088	-2.348	0	1	DAAF	in-vitro
COCc1cn(C[C@@H]2C[C@H](NS(C)(=O)=O)[C@H](O)[C@H]2O)nn1	2356290563	WPAYHOIPAJDWSU-ASXGKARISA-N	320.371	-1.916	0	1	DAAF	
C[C@H](C[C@H]1CC=CC(=O)O1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356505791	PVELSPIMHJCNLK-AIOHCSOJSA-N	318.322	-1.547	0	1	DAAF	
OC[C@H]1O[C@H](OCCc2ccc(O)cc2O)[C@@H](O)[C@H](O)[C@H]1O	2356545515	ULNDBJQKEXZTSX-BJJPWKGXSA-N	316.306	-1.543	0	1	DAAF	
C=CCO[C@@H]1C[C@H]2C(=O)N3CCN(C(=O)CO)C[C@H]3C(=O)N2C1	4277740	DQTFIQKINQYPLD-WOPDTQHZSA-N	323.349	-1.796	0	1	DAAF	biogenic
O=C1CCC(O)(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	38983573	BCPZXYWRQMEQAG-UJPOAAIJSA-N	320.338	-1.933	0	1	DAAF	
O=C(O)[C@@H](O)C[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356439688	ZUYPVQFMUYPJIH-UCODFFKESA-N	312.271	-4.001	0	1	DAAF	
CN1CCN(c2nc3c(N)ncnc3n2C[C@H](O)CO)CC1	2124459	PRVAREZPBWTFDH-VIFPVBQESA-N	307.358	-1.487	0	1	DAAF	
OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O	15043123	WMUHBTATSZQNJG-TWOHWVPZSA-N	324.282	-4.348	0	1	DAAF	in-vitro
COC(=O)c1c(N)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	26479141	SNSGFXGACXLVKM-KQYNXXCUSA-N	300.271	-2.304	0	1	DAAF	
CNC(=O)c1cn([C@@H]2[C@@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1	40527391	PIWQODSKVOVSJH-KSFAHDSMSA-N	318.355	-2.019	0	1	DAAF	
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN)C(=O)O	40864436	VAHDWWPCQRFHLG-CIUDSAMLSA-N	314.342	-1.970	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@H](n3ccnc3)[C@H]2O)c(=O)[nH]c1=O	28001071	XXRJCZKYYMVQTJ-DTHBNOIPSA-N	308.294	-1.467	0	1	DAAF	
CCCCN[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	28962909	GKAUNNQMFQTDIT-SGIHWFKDSA-N	317.275	-2.071	0	1	DAAF	
CO[C@@H]1O[C@H](Cn2cc(C[C@H](C)O)nn2)[C@H](O)[C@H](O)[C@H]1O	49072121	WQNWIIJJLFOLKQ-OPPIAYSQSA-N	303.315	-2.345	0	1	DAAF	
NC(=O)c1c(COc2ccc(S(N)(=O)=O)cc2)no[n+]1[O-]	299839464	RYDQQXUVUQDAFA-UHFFFAOYSA-N	314.279	-1.367	0	1	DAAF	
CO[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(CO)o1	2356528444	ZNNSGMPQXHGTSB-PDWLFKFUSA-N	320.294	-1.767	0	1	DAAF	
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	12153190	ILRCGYURZSFMEG-PEBLQZBPSA-N	300.307	-1.249	0	1	DAAF	
CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)NO)C=C[C@H]1OC(C)=O	299818651	AABRCNRVOVLRHF-OPRDCNLKSA-N	324.311	-1.425	0	1	DAAF	
Cc1nn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)nc1O	2356343139	JIPUKSRBXPZDPW-ACZMJKKPSA-N	323.198	-1.590	0	1	DAAF	
C=C(O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O	2356781937	JVXDUMVCBMSFKZ-IMFYSGRJSA-N	301.188	-2.478	0	1	DAAF	
CSc1nc(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	3588461	DYJHKYXQMNRKKJ-FTWQFJAYSA-N	304.328	-2.075	0	1	DAAF	
CC[C@H](O)[C@H]1O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	27204013	GIXHONXOKCBPJL-NZFSQOLJSA-N	322.321	-1.236	0	1	DAAF	
COC(OC)[C@@H]1O[C@H](CO)[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O	31897626	PVANNJOKKPSCMK-LURQLKTLSA-N	320.273	-2.044	0	1	DAAF	
COc1cc(CO)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	40845614	SIMPNXWTAVEOTO-HPCHECBXSA-N	316.306	-1.634	0	1	DAAF	endogenous,in-man
NCCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	169315774	OIPJFCYWCDXSHB-QKGWFMCXSA-N	320.386	-1.798	0	1	DAAF	
O=C(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1O	2356525673	XNHKMZHWRNMFCU-OOTJXSFTSA-N	300.263	-1.651	0	1	DAAF	
CNC(=O)c1cn([C@@H]2[C@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1	28115155	PIWQODSKVOVSJH-VCMDJLOCSA-N	318.355	-2.019	0	1	DAAF	
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)n1	33814894	HHTMWYYRXSOOES-AFCXAGJDSA-N	306.171	-1.849	0	1	DAAF	
N[C@@H](CCCCN[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)C1=O)C(=O)O	94437897	ZRMPOBPOYIGDMF-UBVHSMIISA-N	306.315	-2.834	0	1	DAAF	in-vitro,metabolite
O=C1[C@H]2C3C=CC([C@H]2C(=O)N1CO)[C@H]1C(=O)N(CO)C(=O)[C@@H]31	105418348	QSVYAVFXEIKNMM-WKYLOALWSA-N	306.274	-2.096	0	1	DAAF	
CSc1nc(O)c(N)c(N[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)n1	263608469	TZLFZCHHZJNLME-HAVMAKPUSA-N	304.328	-1.663	0	1	DAAF	
OC[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356581813	LKUUMZAPLBFPMK-HLHYXGMBSA-N	314.287	-5.122	0	1	DAAF	
CSc1nc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	31897043	DYJHKYXQMNRKKJ-FJFJXFQQSA-N	304.328	-2.075	0	1	DAAF	
CC(C)[C@H](N)C(=O)N[C@@H](C(=O)O)[C@H](O)[C@H]1CN2C(=O)C[C@@H]2O1	40498211	KGXPMPMWKPHJBD-JZFGAJAUSA-N	315.326	-2.143	0	1	DAAF	
COc1nc(N)c(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1C	95561549	JIIKLRHHEVLBIC-HCWSKCQFSA-N	302.287	-2.778	0	1	DAAF	
C[C@H]1C=C[C@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@]1(O)C(=O)OC[C@@]12C	238760726	GOIWXPYLOXGTTQ-GXFMHUBASA-N	310.302	-1.106	0	1	DAAF	
OC[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	257390370	BUEBVQCTEJTADB-NELBPQIHSA-N	312.271	-4.758	0	1	DAAF	endogenous,in-man
NC1=NC(=O)[C@H]2[C@@H](N=CN2CCOCP(=O)(O)O)C(O)=N1	27418941	GBCLSYVVOSOAKX-PHDIDXHHSA-N	319.214	-1.969	0	1	DAAF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NO)nc(N)nc21	653730510	NIRBYRGVEDBYNS-GITKWUPZSA-N	312.286	-1.789	0	1	DAAF	
Cc1nn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)nc1O	2356343141	JIPUKSRBXPZDPW-VQVTYTSYSA-N	323.198	-1.590	0	1	DAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN(C)C)[C@@H](O)[C@@H]2O1	2356395034	KXBDRCQNRNSOKH-APLVYKGISA-N	302.371	-1.014	0	1	DAAF	
OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356538668	MXFNFDZCYXYDOE-JAQUDILMSA-N	312.271	-4.758	0	1	DAAF	
C[C@@H](Cn1nnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O	3636945	BZEVAOVZVAWBDP-BYPYZUCNSA-N	304.203	-1.363	0	1	DAAF	
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)CC(=O)O	26653416	HIMPSOHPWKKBDQ-YUMQZZPRSA-N	318.282	-1.210	0	1	DAAF	
O=C(N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)c1cccs1	253636650	NUQNLONPCIGJKB-BCDAVFBBSA-N	303.292	-1.630	0	1	DAAF	
CN(C)Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	29056880	XUMCERHGXNLDHB-UORFTKCHSA-N	309.326	-1.501	0	1	DAAF	
C[C@@H]1O[C@@H]2O[C@@H]3[C@H](O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@@H]2[C@H](O)[C@H]1O	2356540691	GPNBVTXKEGZPLX-HCBAFECOSA-N	322.266	-3.232	0	1	DAAF	
NC(=O)CC[C@H](NCC(=O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)O	2356551216	UXVGPBLLNUTXSC-ZGDSCGAWSA-N	308.287	-4.061	0	1	DAAF	
Nc1nc2c(ncn2C[C@H](CO)CCP(=O)(O)O)c(=O)[nH]1	26388816	KUUCIJSHODOCBE-ZCFIWIBFSA-N	317.242	-1.122	0	1	DAAF	
NCCN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21	35279945	WYRWRGIGYVLOGE-UHFFFAOYSA-N	309.286	-2.426	0	1	DAAF	in-vitro
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO	58649978	ULVYPTHABPSARY-OMCDLXCCSA-N	311.287	-5.087	0	1	DAAF	in-vitro
COCn1cnc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	263596531	FTLQKJWPZWJKIO-VWMGYNLJSA-N	311.294	-1.587	0	1	DAAF	
O=c1[nH]c(O)c2nc(O)nc-2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	2356751819	PPXCGCOFZPGXMX-AJFJRRQVSA-N	300.227	-2.906	0	1	DAAF	
OC[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238778502	LKUUMZAPLBFPMK-SVZZWDBASA-N	314.287	-5.122	0	1	DAAF	
COC1=C[C@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@@H]1[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]21	253703243	NYSWBHNBHPPOIS-YAIGSBFHSA-N	302.286	-1.200	0	1	DAAF	
O=C(O)Cc1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356483083	XEYDWXMYBFXGFT-NGBXAZJTSA-N	314.290	-1.508	0	1	DAAF	
CC(=O)N[C@@H](CO)C(=O)NCCC(=O)N[C@H](C(=O)O)C(C)C	13557375	POYCGAAUAOJMEC-ONGXEEELSA-N	317.342	-1.785	0	1	DAAF	
CC(=O)O[C@H](COP(=O)(O)O)C[S@](=O)CC(=O)O	13580523	UGYDFHXSRVOOLR-FWCARGHBSA-N	304.213	-1.139	0	1	DAAF	
Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=S)O[C@H]32)c(=O)[nH]c1=O	13585652	XJOHDYKWJQAIML-FDDDBJFASA-N	313.335	-1.376	0	1	DAAF	
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o[c-](C)c1=O	100202345	VIVUUBYKBXDNAJ-QPLYKKBVSA-N	305.259	-2.146	0	1	DAAF	in-vitro
N=C1N=C(N)[C@@H]2[C@@H](N=CN2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)C(N)=N1	143809709	IBEAYMSZGGCQOU-SFLPJBHOSA-N	311.302	-3.831	0	1	DAAF	
COc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@]12CCO2	165993348	RPABKOCBGNJWKU-MHBMLLMWSA-N	323.309	-1.173	0	1	DAAF	
CCCCOC(=O)C[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257715491	YUPCLHHTUNDMAN-GPXLUEGCSA-N	322.354	-1.075	0	1	DAAF	endogenous,in-man
O=c1[nH]cc([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	12503949	MOBMOJGXNHLLIR-MVIOUDGNSA-N	324.182	-2.666	0	1	DAAF	
CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](Cn1nnnc1C)N2C	618012524	OIPUNAZJOJONJV-GARJFASQSA-N	322.373	-1.111	0	1	DAAF	
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1	165996311	MNOBZZBOCIDPJZ-YRFKMWSOSA-N	309.282	-1.889	0	1	DAAF	
N[C@H](CCCCN[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)C(=O)O	257394548	CFQJLIHMLCPJQF-VJILJNLWSA-N	322.314	-2.950	0	1	DAAF	endogenous,in-man
O=C(O)C[C@](O)(C[C@H](OP(=O)(O)O)C(=O)O)C(=O)O	2356671593	FALPOIVZVAYAKB-CLTAVNFZSA-N	302.128	-1.771	0	1	DAAF	
C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	5493618	UQSFUQLWOVFBKX-KHIDNNIESA-N	318.351	-1.427	0	1	DAAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@]1(C)O	13610752	UJBXNWUYTNSBRK-NRCRGUPPSA-N	322.325	-1.446	0	1	DAAF	
CC(=O)OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N	2356394497	BJOZNDRNJJZHPZ-PRBSEJOPSA-N	309.271	-3.478	0	1	DAAF	
Cc1nc(N(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	14590215	PJUJFYPFDCWJCC-SQFXPHBZSA-N	309.326	-1.188	0	1	DAAF	biogenic
COc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	95639295	XNUBWLDOGBNCKT-RKQHYHRCSA-N	316.306	-1.283	0	1	DAAF	in-vitro
COc1cc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)oc(=O)c1	2356584673	OQVZJGGNKYGQLT-YBPUZQHNSA-N	318.278	-2.035	0	1	DAAF	
CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(CC(N)=O)[C@H]3C2)CC1	2356597838	WHFHEGLPXQVTSG-STQMWFEESA-N	324.381	-1.606	0	1	DAAF	
O=C1C(=O)[C@H](O)[C@H](CO)O[C@H]1OCCc1ccc(O)c(O)c1	14438819	YLCIIGMCDMDYJF-MISXGVKJSA-N	312.274	-1.127	0	1	DAAF	biogenic
CC1(C)OC(=O)C[C@H]1CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356619385	FKEVUODPBVBGOT-SBBXIOSQSA-N	320.338	-1.465	0	1	DAAF	
CCC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	40873064	RDDMMYIBMXQVKV-LBPRGKRZSA-N	318.370	-1.059	0	1	DAAF