smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COCCn1cc(C[C@H]2NC(=O)NC2=O)nn1	98210274	APLRPUZVZJFSGN-SSDOTTSWSA-N	239.235	-1.325	0	40	BAAB	
C[C@@H](O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	518708	DUPRHONHXHRYAA-RXMQYKEDSA-N	224.220	-1.196	0	40	BAAB	biogenic
COC(=O)NC(S(=O)(=O)O)S(=O)(=O)O	5368839	MHIJCUTYQPLIFG-UHFFFAOYSA-N	249.222	-1.598	0	40	BAAB	
COC(=O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	13399629	HTABQNQMGKGBDT-NDFJAXRBSA-N	213.189	-1.007	0	40	BAAB	
CCS(=O)(=O)N1CCN([C@@H](C)C(N)=O)CC1	52114786	CRMLFVGJWLUBRH-QMMMGPOBSA-N	249.336	-1.173	0	40	BAAB	
O[C@@H]1CN(C[C@@H](O)C(F)(F)F)C[C@H]1O	300058728	GHKKAIGZDLJUKX-HSUXUTPPSA-N	215.171	-1.053	0	40	BAAB	
Cc1n[nH]c(=O)nc1NCCN1CCNCC1	19793427	VXHJKPVWJGNKIT-UHFFFAOYSA-N	238.295	-1.210	0	40	BAAB	
CS(=O)(=O)N1CCO[C@@H](C(=O)O)C1	43703076	CYFDVACLVSCARX-RXMQYKEDSA-N	209.223	-1.269	0	40	BAAB	
Nc1ccn([C@H]2OC(CO)=C[C@@H]2O)c(=O)n1	202930558	VQMYKNBUURJYAP-XPUUQOCRSA-N	225.204	-1.409	0	40	BAAB	
CC(=O)N1CCN(c2cn[nH]c(=O)n2)CC1	5183665	WLMPSGWGSDNASR-UHFFFAOYSA-N	223.236	-1.167	0	40	BAAB	
O=C1O[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O	12658072	NUYDBDGECBIUPJ-HYBKHIPXSA-N	238.192	-4.291	0	40	BAAB	biogenic
O=C(Oc1cccnc1)[C@@H](O)[C@@H](O)C(=O)O	14684177	KJAYUZVBMKIAGE-RQJHMYQMSA-N	227.172	-1.207	0	40	BAAB	in-man
O=c1ccn([C@@H]2C=C[C@H](CO)O2)c(=O)[nH]1	137881	NZXWQUCGACTHLK-SVRRBLITSA-N	210.189	-1.018	0	40	BAAB	biogenic
CC(C)CS(=O)(=O)c1n[nH]c(=O)[nH]c1=O	1266331	SPIKSXBLECPCIM-UHFFFAOYSA-N	233.249	-1.112	0	40	BAAB	
CCS[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	5004073	KZXGZIMTQMOXAP-YMVPXFTJSA-N	224.278	-1.461	0	40	BAAB	
O=C(O)C(OP(=O)(O)O)C(=O)O	5575424	JDJWRHWGRXRSDT-UHFFFAOYSA-N	200.039	-1.367	0	40	BAAB	
O=CN[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	217403768	SYGUBWLWNRBVON-IUCAKERBSA-N	248.304	-1.770	0	40	BAAB	
CC(=O)N1C[C@@H]2COCCN2C2(CNC2)C1	604381511	HBRCFDBENCFDAN-SNVBAGLBSA-N	225.292	-1.109	0	40	BAAB	biogenic,in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1F	489135	ODKNJVUHOIMIIZ-DSYKOEDSSA-N	246.194	-1.684	0	40	BAAB	
CNc1nnnn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5811570	UCKXZCWXRRSJMW-BGPJRJDNSA-N	231.212	-2.674	0	40	BAAB	
O=c1cc(CP(=O)(O)O)[nH]c(=O)[nH]1	12296982	IBWBMIQZXYWJBU-UHFFFAOYSA-N	206.094	-1.259	0	40	BAAB	biogenic
O=c1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	32066895	XCUVKEVNSATDTD-GCXDCGAKSA-N	242.231	-2.188	0	40	BAAB	
C[C@@H](O)CN1CN=C(NS(C)(=O)=O)NC1	40387278	WKEQOCYSRFXCRD-ZCFIWIBFSA-N	236.297	-1.907	0	40	BAAB	
CN1C(=O)N(CCO)[C@@H]2NC(=O)N[C@H]21	2115087	NNBUQEFIKGGJMH-WHFBIAKZSA-N	200.198	-1.689	0	40	BAAB	biogenic
CCO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@H]1O	5339396	UOWLOTKIGOXMSB-MSKRCNKPSA-N	238.236	-2.816	0	40	BAAB	
Nn1cnnc1SCC(=O)N1CCOCC1	5581186	DVMQMARTWGYVOH-UHFFFAOYSA-N	243.292	-1.057	0	40	BAAB	
O=CNCCN[C@@H]1CCS(=O)(=O)C1	217392797	UNHOPRHAPVENOI-SSDOTTSWSA-N	206.267	-1.491	0	40	BAAB	
O=C1NC(=O)C([C@H]2CCS(=O)(=O)C2)C(=O)N1	4218416	PVCCLOHQNJTLFO-BYPYZUCNSA-N	246.244	-1.597	0	40	BAAB	
COCC(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1	257206387	BDDZCAYQPFFNLD-HTQZYQBOSA-N	216.237	-1.659	0	40	BAAB	
Cn1nc(N2CCNCC2)c(=O)n(C)c1=O	26510086	LAKIDVHOOQMBLM-UHFFFAOYSA-N	225.252	-2.111	0	40	BAAB	
CCNC(=O)COC(=O)C1=NNC(=O)CC1	6497063	OTEWBRQVIKGHEJ-UHFFFAOYSA-N	227.220	-1.068	0	40	BAAB	
NC(=O)C1CCN(c2cn[nH]c(=O)n2)CC1	12202194	LFVQRXJIROEHMG-UHFFFAOYSA-N	223.236	-1.133	0	40	BAAB	
N[C@H]1CO[C@H]1OC(=O)C(=O)O[C@H]1OC[C@@H]1N	109833657	WUMASPLSIOTVFH-GXZSMAFLSA-N	232.192	-2.560	0	40	BAAB	
Cn1cnnc1Cn1ccc(=O)[nH]c1=O	167294652	OMTCRBBSABWEQC-UHFFFAOYSA-N	207.193	-1.287	0	40	BAAB	
OC([C@H]1OCOC[C@H]1O)[C@@H]1OCOC[C@H]1O	4403265	PAWRQYAKFMEQEL-ZLGBSYQWSA-N	236.220	-2.185	0	40	BAAB	
COC(=O)[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	4429953	HFOLHICPKDKWCZ-CXXDYQFHSA-N	208.166	-3.039	0	40	BAAB	
O=C(NCCN1C(=O)CNC1=O)N1CC(F)C1	331552624	HYWPSVPUKCUWLX-UHFFFAOYSA-N	244.226	-1.099	0	40	BAAB	
CC(=O)N1C(=O)N[C@H]2[C@@H]1NC(=O)N2C(C)=O	105116	ZUDDCMCOKPAHPV-PHDIDXHHSA-N	226.192	-1.218	0	40	BAAB	
CNC(=S)NNc1nc(C)cc(=O)n1N	1407743	PJFXYTVOWMHYLA-UHFFFAOYSA-N	228.281	-1.314	0	40	BAAB	
COC(=O)[C@@]1(F)C(=O)NC(=O)N[C@H]1OC	1586280	CMZYDQKKDNXWKW-MHTLYPKNSA-N	220.156	-1.320	0	40	BAAB	
CC(C)C[C@@H](NC(=O)[C@H](N)CO)C(N)=O	3010507	QPBAPBYYHVPJOO-RNFRBKRXSA-N	217.269	-1.678	0	40	BAAB	
Nc1ncc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5973801	MPDKOGQMQLSNOF-WNJXEPBRSA-N	243.219	-2.494	0	40	BAAB	
Nn1c(=O)[nH]nc(CCC(=O)O)c1=O	16136293	QBFHJRKLSVPPSX-UHFFFAOYSA-N	200.154	-2.337	0	40	BAAB	
Nc1ncnc2c1nnn2C[C@@H](O)CO	1591020	WACOQYKKQMIQCA-SCSAIBSYSA-N	210.197	-1.843	0	40	BAAB	
NC(=O)CSc1nnc(O)[nH]c1=O	2473610	UNWJVERVZAOFLU-UHFFFAOYSA-N	202.195	-1.552	0	40	BAAB	
C[C@@H](C(N)=O)N1CCN(S(C)(=O)=O)CC1	35343858	ODISRTSVONCVCT-ZETCQYMHSA-N	235.309	-1.563	0	40	BAAB	
CNC(=O)[C@@H]1CN(C(=O)CCOC)CCN1	257335456	YKFSFWBRSGQOAB-QMMMGPOBSA-N	229.280	-1.431	0	40	BAAB	
O=C1NC(=O)[C@]2(CCS(=O)(=O)C2)N1	61868463	NHYKQOMMGJRMIY-ZCFIWIBFSA-N	204.207	-1.617	0	40	BAAB	
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC)O[C@@H]1CO	5732062	YEEFEWNECFNTEE-UOLFYFMNSA-N	208.210	-1.913	0	40	BAAB	
CC(=O)N[C@H](CO)CN1CCOCC1	407999106	SYQWGERCXQIHAT-VIFPVBQESA-N	202.254	-1.184	0	40	BAAB	
CCOC(=O)C(=O)c1cn(C)c(=O)n(C)c1=O	1559201	BJWPVBQBECPJRF-UHFFFAOYSA-N	240.215	-1.170	0	40	BAAB	
CN(C)CCCN[C@H]1CS(=O)(=O)C[C@@H]1O	1771393	MUIAFVLRSBWMJH-IUCAKERBSA-N	236.337	-1.314	0	40	BAAB	
OC([C@H]1OCOC[C@H]1O)[C@H]1OCOC[C@H]1O	4403267	PAWRQYAKFMEQEL-YGBUUZGLSA-N	236.220	-2.185	0	40	BAAB	
O=C1CC(=O)N(COCCO)C(=O)N1	100041399	KCASDCVHEBGSEO-UHFFFAOYSA-N	202.166	-1.579	0	40	BAAB	
CN1C(=O)CO[C@H]2CN(CCC(N)=O)C[C@@H]21	257211999	CBMMORMRWMNXKT-YUMQZZPRSA-N	227.264	-1.597	0	40	BAAB	
CC(C)C[C@H](N)C(=O)N[C@H](CO)C(=O)O	2561063	XGDCYUQSFDQISZ-NKWVEPMBSA-N	218.253	-1.079	0	40	BAAB	endogenous,in-man
C[C@@]1(N)C[C@]2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]	19288389	WSAZQSJWRVMSPB-IUCAKERBSA-N	240.219	-1.528	0	40	BAAB	
CCOC(=O)/C=C/[C@H](O)[C@H](O)[C@H](O)CO	34133775	GOPWTNCLELERNI-LRKLDCOESA-N	220.221	-1.819	0	40	BAAB	
N[C@@H](CS(=O)C[C@H](N)C(=O)O)C(=O)O	72232709	YHSXWWYGUSVWLO-IMJSIDKUSA-N	224.238	-2.441	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4521295	KWMLJOLKUYYJFJ-RUTHBDMASA-N	226.181	-4.132	0	40	BAAB	
O=c1/c(=C/NCCO)sc2ncnn12	256028051	QLCPXDGOUXADJC-HYXAFXHYSA-N	212.234	-1.810	0	40	BAAB	
Cc1nnc2c(=O)n(C)c(=O)n(C)c2n1	32893	FBZSNMVNBASDMT-UHFFFAOYSA-N	207.193	-1.269	0	40	BAAB	
N=C1N[C@]2(O)c3ccccc3C(=O)[C@@]2(O)N1	5528341	ORNGAPCYHMNNOC-UWVGGRQHSA-N	219.200	-1.156	0	40	BAAB	
CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	242547667	KRABAWXNIPSDEF-SQQIUAQRSA-N	249.263	-2.033	0	40	BAAB	
COC(=O)[C@]1(F)C(=O)NC(=O)N[C@H]1OC	1586282	CMZYDQKKDNXWKW-FFWSUHOLSA-N	220.156	-1.320	0	40	BAAB	
C[C@](Cn1ccnn1)([C@@H](N)C(=O)O)[S@](=O)O	34083755	HTKDZWPPZOALOH-FSPLSTOPSA-N	248.264	-1.330	0	40	BAAB	in-vitro
O=S(=O)(O)CCN[C@H]1CCS(=O)(=O)C1	26468770	ZPVOXCOPZXMYEK-LURJTMIESA-N	243.306	-1.349	0	40	BAAB	
O=C1CC[C@@H](N2C[C@@H](C(=O)O)CC2=O)C(=O)N1	89751076	IYHYBAHAMQVLNI-NTSWFWBYSA-N	240.215	-1.275	0	40	BAAB	
CC1(C)[C@@]2(C(=O)O)C(=O)NC(=O)[C@]12C(=O)O	100502662	KKJZIXCWOBIQCT-IUCAKERBSA-N	227.172	-1.175	0	40	BAAB	
O=c1ccn([C@@H]2C=C[C@@H](CO)O2)c(=O)[nH]1	137878	NZXWQUCGACTHLK-XPUUQOCRSA-N	210.189	-1.018	0	40	BAAB	biogenic
C[C@@H](NC=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	1576056	LHABKUQGILYABA-UHNVWZDZSA-N	232.192	-1.835	0	40	BAAB	
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CNCCO	2476529	MNPVUPDBYJOZGJ-UHFFFAOYSA-N	229.192	-2.157	0	40	BAAB	
C[C@@H]1CS(=O)(=O)C[C@@H]1C(C(N)=O)C(N)=O	3123977	HWHSFUROVJETOY-UHNVWZDZSA-N	234.277	-1.746	0	40	BAAB	
O=c1[nH]cc([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4934103	ZXFPQLYUODNTFK-JWXFUTCRSA-N	244.203	-2.783	0	40	BAAB	
Nc1ccn([C@@H]2C[C@@H](N)[C@@H](CO)O2)c(=O)n1	17141362	LDQAHTVPOZCQNH-JKMUOGBPSA-N	226.236	-1.567	0	40	BAAB	
O=[N+]([O-])N1c2nonc2N([N+](=O)[O-])[C@H](O)[C@@H]1O	18270629	QPLCHHFGZQKMSB-ZXZARUISSA-N	248.111	-2.284	0	40	BAAB	
CC(=O)NC1=N[C@H]2[C@@H](N=CN2C(C)=O)C(=O)N1	29786468	OYSJMAILDVSKQJ-RNFRBKRXSA-N	237.219	-1.807	0	40	BAAB	
CS[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O	391255	LZFNFLTVAMOOPJ-TYDWOXHJSA-N	210.251	-1.851	0	40	BAAB	
NC(=O)[C@@]1(O)O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	34800345	LLQMYEACSUUINB-IJAWEHMJSA-N	209.154	-4.408	0	40	BAAB	
O=C1O[C@H]2C=C(CO)[C@@H](CO)[C@H]2[C@@H]1CO	40380449	MOUZVDVFZGJOOS-XGEHTFHBSA-N	214.217	-1.323	0	40	BAAB	biogenic
CS(=O)(=O)CC[C@@H]1NC(=O)NC1=O	4218922	ZJPWDHCJZZYZNS-BYPYZUCNSA-N	206.223	-1.371	0	40	BAAB	in-vitro
COC(=O)/C=c1\sc2nc(N)nn2c1=O	12417271	ONSSANYVXLRXPW-IHWYPQMZSA-N	226.217	-1.594	0	40	BAAB	
O=CNC(=S)NC1=CCS(=O)(=O)C1	217420451	WUUWJZVSYOYQSJ-UHFFFAOYSA-N	220.275	-1.081	0	40	BAAB	
CO[C@@H]1[C@H](O)[C@H](O)[C@H](CO)OC1(OC)OC	3851428	GWQWTDUJMUVTGJ-LXGUWJNJSA-N	238.236	-1.939	0	40	BAAB	biogenic
CCN(C=O)[C@H]1CS(=O)(=O)C[C@H]1O	217407025	PSORFIIEKIWCTN-NKWVEPMBSA-N	207.251	-1.377	0	40	BAAB	
NC[C@H]1OCO[C@H]2[C@H](C(=O)O)OCO[C@H]12	5201817	AGJUGUGQHJQWBZ-DBRKOABJSA-N	219.193	-1.487	0	40	BAAB	
COC(=O)[C@@H](C)N1C(=O)N[C@H]2NC(=O)N[C@@H]21	13479701	LUJYPQNWGYGWCB-UOWFLXDJSA-N	228.208	-1.462	0	40	BAAB	
C[C@H]1NC(NCCC[C@H](N)C(=O)O)=NC1=O	14592707	KGQMQNPFMOBJCY-RITPCOANSA-N	228.252	-1.358	0	40	BAAB	in-vitro
Cn1c(=O)c2c(n(C)c1=O)=NC=N[S@]=2(=O)O	18167039	MMFPNFOFEQYTMS-UHFFFAOYSA-N	244.232	-2.331	0	40	BAAB	
NC(=O)[C@H]1CN(C(=O)c2cnccn2)CCO1	50855560	OHEHODCYIIKFJO-MRVPVSSYSA-N	236.231	-1.197	0	40	BAAB	
CCNC(=O)CN(C)S(=O)(=O)N(C)C	225961529	URWORTHNKSEBNL-UHFFFAOYSA-N	223.298	-1.139	0	40	BAAB	
C[C@@H]1CN([C@H]2C[C@H](O)[C@H](CO)O2)C(=O)NC1=O	4543569	FEYHMSUYKIMUAL-VGRMVHKJSA-N	244.247	-1.358	0	40	BAAB	in-vitro
O=C(O)C[C@@H](C(=O)O)N1CCNCC1	20135885	GVRXFKQNZUWVAF-LURJTMIESA-N	202.210	-1.181	0	40	BAAB	
Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	21984062	NMUSYJAQQFHJEW-DPYQTVNSSA-N	244.207	-3.168	0	40	BAAB	in-vitro
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	22062448	ZEVOCXOZYFLVKN-QMGXLNLGSA-N	235.236	-2.424	0	40	BAAB	biogenic
O=CNCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	217404608	BPWPVDPDCIDTFZ-RQJHMYQMSA-N	222.266	-2.520	0	40	BAAB	
Cn1c(=O)c2nc(N)n(C)c2n(C)c1=O	2532436	KXJZJVXFNKNWCX-UHFFFAOYSA-N	209.209	-1.447	0	40	BAAB	
Cn1nnnc1SC(C(N)=O)C(N)=O	5748905	STVPWHAKPUHHQD-UHFFFAOYSA-N	216.226	-2.359	0	40	BAAB	
CCC(NCCO)=C1C(=O)NC(=O)NC1=O	101078844	BLHXSDPGDXEELD-UHFFFAOYSA-N	227.220	-1.402	0	40	BAAB	
Nc1nnc([C@H](O)[C@H](O)[C@@H](O)CO)s1	308455712	BMXOGRUKYCYBGX-PZGQECOJSA-N	221.238	-2.132	0	40	BAAB	
O=[N+]([O-])N1c2nonc2N([N+](=O)[O-])[C@H](O)[C@H]1O	9307788	QPLCHHFGZQKMSB-QWWZWVQMSA-N	248.111	-2.284	0	40	BAAB	
CNC(=O)Cn1cnc2c(nnn2C)c1=O	12443946	PSPOLRBREBLQSU-UHFFFAOYSA-N	222.208	-1.729	0	40	BAAB	
CCC(=O)NN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21	256030321	MSYWOMOKYPLGTO-PHDIDXHHSA-N	247.276	-1.382	0	40	BAAB	
CN1C(=O)N(C)[C@H]2NC(=S)NN[C@@H]21	4190153	WSVWXILNLFZWRU-QWWZWVQMSA-N	201.255	-1.382	0	40	BAAB	
Cn1nnc2c(=O)n(CC(=O)NC3CC3)cnc21	12443953	FSPQZWMKHJZYJF-UHFFFAOYSA-N	248.246	-1.196	0	40	BAAB	
CN(C)CCCN[C@@H]1CS(=O)(=O)C[C@H]1O	4135996	MUIAFVLRSBWMJH-RKDXNWHRSA-N	236.337	-1.314	0	40	BAAB	
CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	4303625	KRABAWXNIPSDEF-LOLPMWEVSA-N	249.263	-2.033	0	40	BAAB	
OC[C@@H]1O[C@H]2NC(=S)O[C@@H]2[C@@H](O)[C@H]1O	5411555	PZFICWFDJJJRHG-FQJSGBEDSA-N	221.234	-2.301	0	40	BAAB	
C[C@H](O)CNC(=O)C(=O)NC[C@@H]1CCCO1	2482509	KEPOLSSTMLBLRT-YUMQZZPRSA-N	230.264	-1.221	0	40	BAAB	
Nn1c(-c2nnn[nH]2)nnc1-c1nnn[nH]1	4771367	RVYZELKMNDHUHA-UHFFFAOYSA-N	220.160	-2.648	0	40	BAAB	
CCS(=O)(=O)c1nc2[nH]c(=O)cc(N)n2n1	49474281	OCQMVCZGUJMWCO-UHFFFAOYSA-N	243.248	-1.207	0	40	BAAB	
CC(C)OC(=O)CNc1n[nH]c(=O)[nH]c1=O	2473650	BATVMZYFZGVUEP-UHFFFAOYSA-N	228.208	-1.178	0	40	BAAB	
CCO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1O	5063412	RBAXYQNPTNUFEZ-IMFYSGRJSA-N	208.210	-2.177	0	40	BAAB	
CC[C@@H](C)NS(=O)(=O)c1n[nH]c(=O)[nH]c1=O	5386333	GPROOLOFRLQSSQ-SCSAIBSYSA-N	248.264	-1.465	0	40	BAAB	
N[C@@H]1CCC(=O)N(CC(=O)NC2COC2)C1	217542447	AIDYHVKFBPUMOI-SSDOTTSWSA-N	227.264	-1.549	0	40	BAAB	
O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	3117816	WYXSYVWAUAUWLD-UISOVIGQSA-N	245.191	-3.457	0	40	BAAB	in-vitro
O=C1O[C@H]([C@H](O)[C@H](O)CO)[C@H](O)[C@@H]1O	4403643	VIVCRCODGMFTFY-DGPNFKTASA-N	208.166	-3.652	0	40	BAAB	biogenic
CO[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5732420	HMNBFIPHGLRDFA-GKHCUFPYSA-N	212.198	-3.613	0	40	BAAB	
O=C1CC[C@H](O)N1CN1C(=O)CC[C@H]1O	16952722	GXGZFNGGOBBHFN-WRXNHJIOSA-N	214.221	-1.175	0	40	BAAB	
CO[C@]1(CO)C(=O)N(C)CC(=O)N1C	1587061	LBIXBLCZGJUKMK-MRVPVSSYSA-N	202.210	-1.748	0	40	BAAB	
NC(=O)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	5496024	YPZWTFPHBJVCLV-OZIYMAILSA-N	237.208	-3.712	0	40	BAAB	
COCC(=O)N1CCN(S(C)(=O)=O)CC1	27926258	KHUOLQFQHIHFRZ-UHFFFAOYSA-N	236.293	-1.263	0	40	BAAB	
O=c1cc(O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	77286426	CBOKZNLSFMZJJA-XCWAXFADSA-N	243.215	-1.835	0	40	BAAB	in-vitro
CC(=O)NC(=O)NCNC(=O)NC(C)=O	90635919	MIKRLMUNRIFMGO-UHFFFAOYSA-N	216.197	-1.365	0	40	BAAB	
NC(=O)c1n[nH]c([C@@H]2C[C@@H](O)[C@H](CO)O2)n1	5575173	SRNSFMGDTIWEPI-WISUUJSJSA-N	228.208	-1.913	0	40	BAAB	
CC12CN3CCN(CC(C3)[C@]1(O)CN)C2	36056723	BZTXIQKCGCYABD-VQXHTEKXSA-N	211.309	-1.057	0	40	BAAB	
O=C(NCCc1ncn[nH]1)c1c[nH]c(=O)cn1	80578655	FMJGWMLWTAAOMM-UHFFFAOYSA-N	234.219	-1.140	0	40	BAAB	
O=C1NC(=O)[C@@H](Cc2cn(CCO)nn2)N1	98210272	YCHPGJNMUWAFLC-ZCFIWIBFSA-N	225.208	-1.979	0	40	BAAB	
CC1(C)[C@@H](C(N)=O)C(=O)NC(=O)[C@@H]1C(N)=O	1562669	SHXQWETUEFEWRK-IMJSIDKUSA-N	227.220	-2.128	0	40	BAAB	
O=C(O)/C=C/C(=O)N[C@@H]1CCS(=O)(=O)C1	1919729	VOYVSADGIRQSIM-UGQQDIOTSA-N	233.245	-1.070	0	40	BAAB	
O=C(O)CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1	2106570	YXJAAHGOKMAUFI-UHFFFAOYSA-N	241.203	-1.342	0	40	BAAB	
NC(=O)N1CCC2(CC1)NC(=O)NC2=O	9646732	YGWKMUJENCKUJK-UHFFFAOYSA-N	212.209	-1.261	0	40	BAAB	in-vitro
O=CN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	217421379	QTJNYSGPBLGLER-RFZPGFLSSA-N	220.275	-1.502	0	40	BAAB	
O=C(NCCO)C(=O)NCc1ccncc1	4456003	LSQXQOZAEQGLQR-UHFFFAOYSA-N	223.232	-1.194	0	40	BAAB	
C[C@@H](N)C(=O)N1CCN(CCO)CC1	35609635	BFCRDOHNLITDPN-MRVPVSSYSA-N	201.270	-1.530	0	40	BAAB	
Nc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	11592974	NMUSYJAQQFHJEW-BGPJRJDNSA-N	244.207	-3.168	0	40	BAAB	
O=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@H](CO)[C@H]1O	12360649	UUGITDASWNOAGG-JBBNEOJLSA-N	226.188	-1.745	0	40	BAAB	
O=S1(=O)C[C@@H](N2CCNCC2)[C@@H](O)C1	37692540	XEBUDYROHUQOQH-SFYZADRCSA-N	220.294	-1.951	0	40	BAAB	in-vitro
CO[C@@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@@H]1NC(C)=O	199435382	SXGSBXSSPNINRW-JTPBWFLFSA-N	235.236	-2.424	0	40	BAAB	in-vitro
COC(=O)[C@]1(F)C(=O)NC(=O)N[C@@H]1OC	1586283	CMZYDQKKDNXWKW-FBCQKBJTSA-N	220.156	-1.320	0	40	BAAB	
C[C@H]1CS(=O)(=O)C[C@@H]1C(C(N)=O)C(N)=O	3123976	HWHSFUROVJETOY-WHFBIAKZSA-N	234.277	-1.746	0	40	BAAB	
NNCn1c(=O)n(CNN)c2ccccc21	19168560	GRFGYNKBENJKII-UHFFFAOYSA-N	222.252	-1.355	0	40	BAAB	
CCC(=O)NCC(=O)N[C@H](C)C(=O)NC	49093446	IOAMIEKQVPEKHI-ZCFIWIBFSA-N	215.253	-1.237	0	40	BAAB	
N[C@@H](CSOS(=O)(=O)O)C(=O)O	59910411	NGDNVDLNMFQNRW-REOHCLBHSA-N	217.224	-1.134	0	40	BAAB	
COC[C@](C)(O)CNC(=O)C(=O)NC1CC1	70643939	BRKOOECFEIJLPW-SNVBAGLBSA-N	230.264	-1.221	0	40	BAAB	
O=CN1CC(=O)N[C@H]2CS(=O)(=O)C[C@H]21	217397613	WRPOIEDJIJHSAM-NTSWFWBYSA-N	218.234	-2.260	0	40	BAAB	
CO[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	4721246	BOFXVYGDIRCHEQ-FVMFUBRJSA-N	208.166	-2.475	0	40	BAAB	
CO[C@H]1O[C@H]2COCO[C@@H]2[C@@H](O)[C@@H]1O	5202047	SCPZHNFZLGNUMI-WXUMCUSRSA-N	206.194	-1.548	0	40	BAAB	
C[C@@H]1O[C@](O)(CO)[C@@](C)(O)[C@@](C)(O)[C@]1(C)O	12358948	ISFYTYMNJOWRCW-CVPUBMOQSA-N	236.264	-1.661	0	40	BAAB	
Nc1nc(N)nc(CN2CCNC(=O)C2)n1	17288726	UJWDQYQDVNIVHP-UHFFFAOYSA-N	223.240	-2.032	0	40	BAAB	
CNC(=O)[C@H](C)NC(=O)Cn1cnnn1	55958433	WQFJTOUMIOYUCT-YFKPBYRVSA-N	212.213	-2.076	0	40	BAAB	
O=C(O)CN[C@H]1CS(=O)(=O)C[C@H]1O	2216764	STVZCHIOQLIKAY-CRCLSJGQSA-N	209.223	-2.182	0	40	BAAB	in-vitro
O=C1CC[C@H](N2C(=O)CCC2=O)C(=O)N1	5133403	HHSYPPYKDPFHGB-YFKPBYRVSA-N	210.189	-1.059	0	40	BAAB	
O=C1N[C@H](O)CCN1[C@H]1C[C@H](O)[C@@H](CO)O1	1612234	RSRNLJYSWSSQMW-LXGUWJNJSA-N	232.236	-1.812	0	40	BAAB	
C[C@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)O	238483548	ZQMJQKKUBGAYPM-IMJSIDKUSA-N	205.166	-1.589	0	40	BAAB	
C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O	2772215	MQIGTEQXYCRLGK-BQBZGAKWSA-N	243.263	-1.475	0	40	BAAB	in-vitro
O=P(O)(O)O[C@H]1C[C@H](O)[C@@H](CO)O1	4096131	KBDKAJNTYKVSEK-LMVFSUKVSA-N	214.110	-1.436	0	40	BAAB	endogenous,in-man
O=S(=O)(O)CC[C@H](O)S(=O)(=O)O	5828879	PFEHYGDNXTWNDD-GSVOUGTGSA-N	220.224	-1.530	0	40	BAAB	
O=CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	217399121	OXDOBQYJSWKKRS-RKDXNWHRSA-N	248.304	-2.082	0	40	BAAB	
Nc1ncnc2c1nnn2C[C@H](O)CO	3636934	WACOQYKKQMIQCA-BYPYZUCNSA-N	210.197	-1.843	0	40	BAAB	
COC(=O)[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@H]21	4125098	LUJYPQNWGYGWCB-WISUUJSJSA-N	228.208	-1.462	0	40	BAAB	
CN(C)CCCNC(=O)CN1CCNCC1	20269869	YRZFXZQCMCBRAN-UHFFFAOYSA-N	228.340	-1.041	0	40	BAAB	
COC(=O)N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	227028270	GNDHNWBTSVWTAA-UNTFVMJOSA-N	207.182	-2.219	0	40	BAAB	
O=C(O)[C@@H]1CC(=O)N(CCN2CCNCC2)C1	19737066	SSJVWKPKKGBLNC-SECBINFHSA-N	241.291	-1.175	0	40	BAAB	
C[C@H](O)CN[C@H]1CS(=O)(=O)C[C@@H]1O	37487481	LSKAUACCFJKYAD-ACZMJKKPSA-N	209.267	-1.885	0	40	BAAB	
Cn1nnn(CCO[N+](=O)[O-])/c1=N/[N+](=O)[O-]	197640430	JWKPUBYTXGPZCS-SNAWJCMRSA-N	233.144	-2.083	0	40	BAAB	
O=S1(=O)CC[C@@H](OS(=O)(=O)O)C1	3865751	ZZXUSZUYCQXMJY-SCSAIBSYSA-N	216.236	-1.007	0	40	BAAB	
COC(=O)[C@H]1OCO[C@@H]2[C@H](CO)OCO[C@@H]12	5063375	KKDYZKUSFKSGCK-OSMVPFSASA-N	234.204	-1.365	0	40	BAAB	
O=C1C=CC(=O)N1CCOCCOCCO	113221622	DRANPRSEAZUMPF-UHFFFAOYSA-N	229.232	-1.063	0	40	BAAB	
CCCCOC(=O)N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	585162587	PCDJAYLKJOBLGH-JQCXWYLXSA-N	249.263	-1.048	0	40	BAAB	
O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1	56350	MXHRCPNRJAMMIM-HAFWLYHUSA-N	228.204	-1.823	0	40	BAAB	biogenic,in-vivo
N=c1ccn2c(n1)O[C@@H]1[C@@H]2O[C@H](CO)[C@H]1O	3984021	BBDAGFIXKZCXAH-GVYWOMJSSA-N	225.204	-1.626	0	40	BAAB	in-vitro
COC(=O)c1cc(=O)c2c(=O)[nH]c(=O)[nH]c2[nH]1	5012314	KPMGHUFDSAZVGQ-UHFFFAOYSA-N	237.171	-1.309	0	40	BAAB	
OC[C@@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	25721054	BGWQRWREUZVRGI-BWVTUPHNSA-N	210.182	-3.861	0	40	BAAB	
NC(=O)C1CCN(S(N)(=O)=O)CC1	32627416	PUULZNGBFUGUFG-UHFFFAOYSA-N	207.255	-1.613	0	40	BAAB	in-vitro
O=CN1CCN(C(=O)[C@H]2COCCN2)CC1	216592776	MYTHJCQZINJNOS-SECBINFHSA-N	227.264	-1.725	0	40	BAAB	
CC[C@H](NC(=O)CO)C(=O)OCC(=O)O	238275816	OWCQNLUIQQLUTG-YFKPBYRVSA-N	219.193	-1.499	0	40	BAAB	
Nc1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	1559378	UAZJPMMKWBPACD-GCXDCGAKSA-N	241.247	-1.899	0	40	BAAB	in-vivo
NC(=O)[C@@H]1OCO[C@@H]2[C@H](CO)OCO[C@@H]12	4683171	VGIBHVGNMUECTO-BDVNFPICSA-N	219.193	-2.053	0	40	BAAB	
O=C1C=C([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)N1	4933574	FFLUMYXAPXARJP-VXUIKNBNSA-N	229.188	-2.949	0	40	BAAB	
OC[C@@H](O)Cn1cnc2c(NO)ncnc21	6599469	KARSMACFCDJWPO-YFKPBYRVSA-N	225.208	-1.019	0	40	BAAB	
NN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	6759618	SVUQNTHURGOLHI-QWWZWVQMSA-N	207.280	-1.784	0	40	BAAB	
C[C@H](C(N)=O)N1CCC(NS(C)(=O)=O)CC1	14242230	GTJRCUCJWBMVEY-SSDOTTSWSA-N	249.336	-1.126	0	40	BAAB	
CCOC(=O)CSc1nnc(N)c(=O)n1N	2556077	FASPQQGBKJZJCW-UHFFFAOYSA-N	245.264	-1.411	0	40	BAAB	
O=C1OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	5045593	MIENLRXEHUAIDH-RUTHBDMASA-N	208.166	-3.652	0	40	BAAB	
O=c1c[n+](-c2ccc(-[n+]3cc(=O)o[nH]3)cc2)[nH]o1	6536259	ULRPANCWYRHBGF-UHFFFAOYSA-P	248.198	-1.197	0	40	BAAB	
O=S1(=O)C[C@H](N2CC2)[C@@H](N2CC2)C1	19371501	MRQVMRKRKXVZAX-YUMQZZPRSA-N	202.279	-1.217	0	40	BAAB	
NC(=O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	5496019	YPZWTFPHBJVCLV-PNKGULFTSA-N	237.208	-3.712	0	40	BAAB	
O=c1cc(O)cnn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	6494946	PZGDFRVEIQKOKB-KDBVAPGDSA-N	244.203	-2.440	0	40	BAAB	
OC[C@@H]1OCO[C@@H]2[C@H]1OCO[C@@H]2CO	18154674	DLIMVTKZIGEWCB-YWIQKCBGSA-N	206.194	-1.546	0	40	BAAB	
NCC(=O)NCC(=O)NC1(C(=O)O)CCCC1	1724334	VCDJUVVFISJIAF-UHFFFAOYSA-N	243.263	-1.425	0	40	BAAB	
Cc1cn([C@@H]2O[C@H]3CO[C@H]2[C@@H]3O)c(=O)[nH]c1=O	104265387	BCUVWGJGILTRJT-VOQBNFLRSA-N	240.215	-1.498	0	40	BAAB	
C[C@@]1(O)[C@H](O)O[C@H](CO)[C@@](C)(O)[C@]1(C)O	43509318	GPTAERRRMVIOFP-OKNNCHMLSA-N	222.237	-2.051	0	40	BAAB	
Nc1nc2ncn(C[C@H](O)CO)c2c(=O)[nH]1	8653311	CITNURIPFANLSS-BYPYZUCNSA-N	225.208	-1.945	0	40	BAAB	
NC(=O)C(NC(=O)c1cccc(F)c1)C(N)=O	23881008	CTZQXKJMZRDBJK-UHFFFAOYSA-N	239.206	-1.105	0	40	BAAB	
O=C1CC[C@@H](N2C[C@H](C(=O)O)CC2=O)C(=O)N1	89751073	IYHYBAHAMQVLNI-PHDIDXHHSA-N	240.215	-1.275	0	40	BAAB	
CS(=O)(=O)CC(O)CS(C)(=O)=O	2022332	CWWFIPYOKCSAQF-UHFFFAOYSA-N	216.280	-1.564	0	40	BAAB	
NC(=O)NC(=O)NCCNC(=O)NC(N)=O	5612423	KJRROGKYAZGYSP-UHFFFAOYSA-N	232.200	-2.258	0	40	BAAB	
O=CN(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O	217402498	NGJSEHARCACDMB-BQBZGAKWSA-N	223.250	-2.405	0	40	BAAB	
O=C1N[C@@H]2NC(=S)N[C@@H]2N1CCO	1249938	TXVGNHQWCDVSCI-IUYQGCFVSA-N	202.239	-1.866	0	40	BAAB	biogenic
O=c1[nH]cc(N(CCO)CCF)c(=O)[nH]1	1701507	ABBBRSCTWWQUEB-UHFFFAOYSA-N	217.200	-1.169	0	40	BAAB	
Cn1cc([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	2043003	AMDJRICBYOAHBZ-CSMHCCOUSA-N	242.231	-1.743	0	40	BAAB	
Nc1nc2[nH]c(C(=O)O)cnc-2c(=O)n1	6090930	NZLJLZVXWBEGCE-UHFFFAOYSA-N	207.149	-1.055	0	40	BAAB	biogenic,in-vitro
CN(C)C(=O)Cn1nc2n(c1=O)CCNC2	85438237	XAUAXJUZPBLGIH-UHFFFAOYSA-N	225.252	-1.764	0	40	BAAB	
O=c1[nH]cc(COCCCO)c(=O)[nH]1	1631665	UOPPOPPEDDACKV-UHFFFAOYSA-N	200.194	-1.038	0	40	BAAB	
COCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	19789704	MCKNDMCUGIAFNF-RQJHMYQMSA-N	209.267	-1.620	0	40	BAAB	in-vitro
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O	4521831	KTVPXOYAKDPRHY-SQOUGZDYSA-N	230.109	-2.465	0	40	BAAB	in-vivo
COC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O	5675132	DYHKMSXIXWXLOU-UHNVWZDZSA-N	209.223	-1.500	0	40	BAAB	
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	15206462	CHAHFVCHPSPXOE-UOLFYFMNSA-N	224.278	-1.461	0	40	BAAB	
O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1	105325	MXHRCPNRJAMMIM-CHKWXVPMSA-N	228.204	-1.823	0	40	BAAB	biogenic,in-vivo
CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4557112	LZFNFLTVAMOOPJ-XUVCUMPTSA-N	210.251	-1.851	0	40	BAAB	
CC(=O)N[C@@H](CO)CN1CCOCC1	407999099	SYQWGERCXQIHAT-SECBINFHSA-N	202.254	-1.184	0	40	BAAB	
Cc1nc2ncnn2c2c1=C(O)NN=CC=2	40163931	GDFYSOMFRWGNTA-UHFFFAOYSA-N	216.204	-1.574	0	40	BAAB	
C[C@]1(C(=O)O)O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	88466005	LCUVNMXNGSEBHT-QTCJEDDBSA-N	208.166	-2.739	0	40	BAAB	
C[C@H](O)[C@@H](N)C(=O)NCC(=O)NCC(=O)O	1580039	XPNSAQMEAVSQRD-MHTLYPKNSA-N	233.224	-2.989	0	40	BAAB	
O=C1CCN([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)N1	13542807	ZPTBLXKRQACLCR-GVYWOMJSSA-N	246.219	-2.633	0	40	BAAB	
NC[C@H](O)COCCOC[C@H](O)CN	147369610	OFFUSBBVHYQXSX-OCAPTIKFSA-N	208.258	-2.341	0	40	BAAB	
CN1C(=O)N(C)[C@H]2NC(=O)N(CCO)[C@@H]21	6169443	LMUWWJFJROSJIL-RITPCOANSA-N	214.225	-1.347	0	40	BAAB	
COCCN[C@@H]1CS(=O)(=O)C[C@H]1O	19789707	MCKNDMCUGIAFNF-RNFRBKRXSA-N	209.267	-1.620	0	40	BAAB	in-vitro
CCOCCN1C[C@@H](O)[C@H](NC(=O)COC)C1	257261277	LGNSENCYQNFRGL-NXEZZACHSA-N	246.307	-1.169	0	40	BAAB	
CCCCOC(=O)N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	585162588	PCDJAYLKJOBLGH-RBXMUDONSA-N	249.263	-1.048	0	40	BAAB	
O=C(O)CC[C@H]1NC(=O)N(CCO)C1=O	255187231	CDJLBVVNNMZHJM-RXMQYKEDSA-N	216.193	-1.236	0	40	BAAB	
C[C@@H](N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	2772217	MQIGTEQXYCRLGK-RNFRBKRXSA-N	243.263	-1.475	0	40	BAAB	
CC(=O)NCN(CNC(C)=O)[N+](=O)[O-]	5378216	RRDOAPHMTSAISD-UHFFFAOYSA-N	204.186	-1.333	0	40	BAAB	
NC(=O)c1ccccc1C(=O)NS(N)(=O)=O	5771492	RQJUOJKVTPNLHQ-UHFFFAOYSA-N	243.244	-1.281	0	40	BAAB	
C[C@@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	14420733	LNXRKRFGNHXANN-AWFVSMACSA-N	237.219	-1.291	0	40	BAAB	endogenous,in-man
NC(=O)NC(=O)CN1CCC(CO)CC1	46091037	UMGAHFRMSOGCDL-UHFFFAOYSA-N	215.253	-1.114	0	40	BAAB	
CS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O	57905420	WITPWJNAVYJIOP-VKHMYHEASA-N	211.195	-1.537	0	40	BAAB	
CN1CCN(C(=O)[C@@H]2CNCCOC2)CC1	72344462	DBNCUASLYXOQGY-SNVBAGLBSA-N	227.308	-1.004	0	40	BAAB	
O=C(O)CCN[C@@H]1CS(=O)(=O)C[C@H]1O	3035136	NXYDPTKVWOEPPC-PHDIDXHHSA-N	223.250	-1.791	0	40	BAAB	in-vitro
CCNC(=O)Cn1cnc2c(nnn2C)c1=O	13531209	YCWVSNVCQBRKSO-UHFFFAOYSA-N	236.235	-1.339	0	40	BAAB	
N/N=C/NC(=O)c1nc(Cl)c(N)nc1N	34410313	SNZMDTWBYHASLK-UHFFFAOYSA-N	229.631	-1.074	0	40	BAAB	
O=CN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21	217421044	LZGPNUZKKOYXLZ-RFZPGFLSSA-N	204.207	-1.666	0	40	BAAB	
O=S(=O)(O)CN1CCN(CCO)CC1	19366017	FIBMVGIMBWAZQO-UHFFFAOYSA-N	224.282	-1.558	0	40	BAAB	
Cn1c(=O)cc(N2CCNCC2)[nH]c1=O	45949823	FTBVVCJPZRPTIE-UHFFFAOYSA-N	210.237	-1.517	0	40	BAAB	
OC[C@H]1B2BBBBBBBB[C@@]1(CO)B2	216520530	FJMPBFUDHRWXON-DMTCNVIQSA-N	204.290	-6.694	0	40	BAAB	
O=C(CC(=O)Nn1cnnc1)Nn1cnnc1	973528	VDJNDSVFNBKKNZ-UHFFFAOYSA-N	236.195	-1.900	0	40	BAAB	
O=C([C@@H]1CNCCO1)N1CCN(CCO)CC1	43708029	BRRCJOSUPWKCDD-JTQLQIEISA-N	243.307	-1.889	0	40	BAAB	
O=C(O)[C@@H]1COCCN1C(=O)[C@H]1COCCO1	88375808	ZTVKBUHHVGWMDI-JGVFFNPUSA-N	245.231	-1.286	0	40	BAAB	
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(C)C2)C1	514290033	RODOQJRQUCHSJN-WDEREUQCSA-N	239.319	-1.032	0	40	BAAB	biogenic,in-vitro
O=C(O)[C@@H]1CCCN=C(N[N+](=O)[O-])N1	5426236	FJWMOVGCXKOKPT-BYPYZUCNSA-N	202.170	-1.040	0	40	BAAB	
N[C@@H]1CC[C@H](O)[C@H](O)[C@H]1N1CCOCC1	257319395	VSGAKTKCLFVDCR-KATARQTJSA-N	216.281	-1.470	0	40	BAAB	
NCCO[P@@](=O)(O)OC[C@H](O)CO	4095590	JZNWSCPGTDBMEW-RXMQYKEDSA-N	215.142	-1.568	0	40	BAAB	in-vitro,metabolite
NC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(N)=O	3160848	OWTPPOWQVKMDBY-QWWZWVQMSA-N	236.253	-2.511	0	40	BAAB	
CN(C)CCCN[C@H]1CS(=O)(=O)C[C@H]1O	4135997	MUIAFVLRSBWMJH-DTWKUNHWSA-N	236.337	-1.314	0	40	BAAB	
CN1C(=O)[C@H]2[C@H](N=CN2CCCO)N(C)C1=O	20470432	PJKXZFSJQOSIMO-HTQZYQBOSA-N	240.263	-1.069	0	40	BAAB	
CNC(=O)c1c(C(=O)NC)[n+](C)cn1C	38932750	MQTNGLSHRZVQHI-UHFFFAOYSA-O	211.245	-1.431	0	40	BAAB	
COCC(=O)N[C@@H]1CCC(=O)NC1=O	82256508	FLMAXFBPNPLNKO-RXMQYKEDSA-N	200.194	-1.446	0	40	BAAB	
CN1C[C@@H](C(=O)N2CC(CO)C2)CC1=O	84987045	ORVVBSYAXBQHHE-QMMMGPOBSA-N	212.249	-1.085	0	40	BAAB	
O=C(O)C1(C(=O)O)CC1(C(=O)O)C(=O)O	1642213	FGQOVSPPSXYIBT-UHFFFAOYSA-N	218.117	-1.299	0	40	BAAB	in-vitro
O=C1CN(c2ncc(C(=O)O)c(O)n2)CCN1	72220996	NSRSOTVDUNALIQ-UHFFFAOYSA-N	238.203	-1.183	0	40	BAAB	
CCN(CC)[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	242688550	VSGUHCPVHLVYBW-JDDHQFAOSA-N	235.280	-1.872	0	40	BAAB	
O=c1cnn2c(n1)O[C@H]1[C@@H]2O[C@@H](CO)[C@H]1O	5395929	WRVHEZGAAATNQH-HJEFZAFNSA-N	227.176	-2.350	0	40	BAAB	
NC(=O)c1cnc(C(N)=O)c(C(N)=O)n1	2125207	VJXKJQPEZSBPGJ-UHFFFAOYSA-N	209.165	-2.227	0	40	BAAB	
OC[C@@H](O)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4726904	BGWQRWREUZVRGI-GLHUEIADSA-N	210.182	-3.861	0	40	BAAB	in-man,metabolite
CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	13513059	KRABAWXNIPSDEF-HOTMZDKISA-N	249.263	-2.033	0	40	BAAB	
CC(C)[C@H](NC[C@@H](O)[C@H](O)CO)C(=O)O	71255880	RDRWAVXWDDQLBN-PRJMDXOYSA-N	221.253	-1.601	0	40	BAAB	
Cn1c(=O)n(C)c(=O)n(Cc2ccon2)c1=O	96191867	UWRYXPLIRWQPMC-UHFFFAOYSA-N	238.203	-1.718	0	40	BAAB	
C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	1731782	XAEWTDMGFGHWFK-IMJSIDKUSA-N	204.182	-1.622	0	40	BAAB	endogenous,in-man
O=C(CNc1n[nH]c(=S)[nH]c1=O)NCCO	5009568	BSMTUACINZCMRS-UHFFFAOYSA-N	245.264	-1.652	0	40	BAAB	
O=c1ccncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5030590	KOCMVSNGUFLMHS-DHJWIAQBSA-N	228.204	-2.145	0	40	BAAB	
O=C(O)[C@@H](CO)N[C@@H]1CCS(=O)(=O)C1	2262057	KGUCYQIJUNRGFV-PHDIDXHHSA-N	223.250	-1.791	0	40	BAAB	
O=C(O)CCN1CCNCCNCCNCC1	34743445	NAPAGVOSAQOZRS-UHFFFAOYSA-N	244.339	-1.455	0	40	BAAB	
COCCN1CCN(C(C)=O)[C@H](C(N)=O)C1	257241763	HZMRPTKEKIBFJY-VIFPVBQESA-N	229.280	-1.349	0	40	BAAB	
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	3831420	IWUCXVSUMQZMFG-WVBYAZCYSA-N	244.207	-3.012	0	40	BAAB	
CNC(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4021313	ZGPQIDCTNTZZOB-CQOGJGKDSA-N	236.224	-3.285	0	40	BAAB	
CCOC(=O)[C@H]1CN(CCOC)C(=O)C(=O)N1	225794131	MOMFCANZTRMJOV-SSDOTTSWSA-N	244.247	-1.477	0	40	BAAB	
OC[C@H](O)C(O)(O)[C@@H](O)[C@@H]1NCCS1	408722645	AMNMSYVFTZKENQ-HCWXCVPCSA-N	225.266	-2.956	0	40	BAAB	
O=C1N[C@@H]2[C@@H](NC(=O)N2[N+](=O)[O-])N1[N+](=O)[O-]	8386858	YZTLXSKKFIMAKY-LWMBPPNESA-N	232.112	-1.928	0	40	BAAB	
CN(C)/C=c1/s/c(=C/[N+](=O)[O-])n(C)c1=O	29763600	SGMRRGAMFDAEIK-YDFGWWAZSA-N	229.261	-1.239	0	40	BAAB	
O=C(O)[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])C(=O)O	31350399	YIHNLKXIMXGECA-XIXRPRMCSA-N	240.080	-1.691	0	40	BAAB	
Nc1[nH]c(=O)c(N)cc1N1CCNCC1	96347477	CFGVGUCEDMNQMC-UHFFFAOYSA-N	209.253	-1.051	0	40	BAAB	
CC(=O)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	599398063	RHWBODVNAKLTPO-XGQMLPDNSA-N	220.221	-1.987	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCS1	13897790	AWVZVRNVQCAWAJ-VWDOSNQTSA-N	209.267	-2.276	0	40	BAAB	
CS(=O)(=O)NC[C@@H]1CC(CN)=NO1	222550229	GOTRSNINGJQHMX-LURJTMIESA-N	207.255	-1.361	0	40	BAAB	
NC(=O)C(CC(C(N)=O)C(N)=O)C(N)=O	1670189	YITNVPBMLGVYIU-UHFFFAOYSA-N	216.197	-3.450	0	40	BAAB	
N[C@@H](CO)C(=O)NCCS(=O)(=O)O	2014753	ISKOYFCZVOYDNK-BYPYZUCNSA-N	212.227	-2.690	0	40	BAAB	
CC(=O)N[C@H]1C(=O)O[C@@H]([C@H](O)CO)[C@H]1O	2387113	JYOPKUOOYNIILV-JWXFUTCRSA-N	219.193	-2.869	0	40	BAAB	
Nc1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	4195021	OZQDLJNDRVBCST-HJEFZAFNSA-N	244.207	-3.168	0	40	BAAB	
N=c1ccn2c(n1)O[C@@H]1[C@@H]2O[C@@H](CO)[C@H]1O	44578256	BBDAGFIXKZCXAH-UCVXFZOQSA-N	225.204	-1.626	0	40	BAAB	
NC1=N[C@@H]2[C@H](N=CN2COCCO)C(=O)N1	3956918	NUOLWRYRDZGNKO-WDSKDSINSA-N	227.224	-2.564	0	40	BAAB	
CC(=O)O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O	4721254	VNWLUVCBYSFSIM-WEAIKQDOSA-N	206.194	-1.623	0	40	BAAB	
NC(=O)c1nc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)no1	5502328	KMTAEEIPQWZBQV-SKNVOMKLSA-N	245.191	-2.678	0	40	BAAB	
O=P(O)(O)C[C@H](O)P(=O)(O)O	5830301	VPTUPAVOBUEXMZ-UWTATZPHSA-N	206.027	-1.340	0	40	BAAB	
N[C@@H]1CC(=O)N(CCN2CCOCC2)C1	35679860	XBXRWRFAJLQBJR-SECBINFHSA-N	213.281	-1.122	0	40	BAAB	in-vitro
CO[C@H]1O[C@H]2COCO[C@@H]2[C@@H](O)[C@H]1O	5202045	SCPZHNFZLGNUMI-RLMOJYMMSA-N	206.194	-1.548	0	40	BAAB	
O=C(O)[C@H](O)[C@@H](O)C(=O)Oc1cccnc1	14684175	KJAYUZVBMKIAGE-RNFRBKRXSA-N	227.172	-1.207	0	40	BAAB	in-man
NC(=O)C1CCN([C@@H]2CC(=O)NC2=O)CC1	19866250	KWZGBALFRUJOBU-SSDOTTSWSA-N	225.248	-1.401	0	40	BAAB	
COCCNC(=S)NNC(N)=S	3340654	HNJMVIBZPYPEMR-UHFFFAOYSA-N	208.312	-1.155	0	40	BAAB	
NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1	5502192	UZAZHIXEGDBPKD-MGCNEYSASA-N	244.207	-2.942	0	40	BAAB	
CNC(=O)C[C@@H]1CS(=O)(=O)CCN1	87616855	CKRCAEMVJHMHPO-ZCFIWIBFSA-N	206.267	-1.491	0	40	BAAB	
NC(=O)C1=C[C@H]2[C@H]3C=C[C@@]2(O)C(=O)O[C@@H]3O1	100303204	OXSZHYWOGQJUST-YYZSKVJKSA-N	223.184	-1.198	0	40	BAAB	in-vitro
C[C@@H](C(=O)N1CCNC(=O)C1)S(C)(=O)=O	47717982	LSCWSZIOISYMHP-LURJTMIESA-N	234.277	-1.622	0	40	BAAB	
C[C@H](O)CNC(=O)C(=O)NC[C@H]1CCCO1	2482507	KEPOLSSTMLBLRT-JGVFFNPUSA-N	230.264	-1.221	0	40	BAAB	
Nc1nonc1NC(=O)CN1CCOCC1	19015100	SFTRSUOKYKGGJH-UHFFFAOYSA-N	227.224	-1.078	0	40	BAAB	
COCCCNC(=O)C(=O)NCCOC	32116932	GKRNFLSUAYSMPL-UHFFFAOYSA-N	218.253	-1.098	0	40	BAAB	
CNCC(=O)N1CCN(C)C[C@@H](C(=O)NC)C1	205691408	VLUUMXWYCQXUPN-SECBINFHSA-N	242.323	-1.658	0	40	BAAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCOCC2)N1	1298530	MOEWNZSTUMZZHS-ZCFIWIBFSA-N	227.220	-1.557	0	40	BAAB	in-vitro
C[C@@H]1O[C@H](O)[C@](C)(O)[C@](C)(O)[C@]1(C)O	252003265	NGMYPJRGPXUELT-VRGHQRLXSA-N	206.238	-1.024	0	40	BAAB	
CN1C(=O)O[C@H]2[C@H]3NC(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@H]21	4976376	UWABGYXRCWNQRM-MAFUWASYSA-N	244.203	-1.982	0	40	BAAB	
NC(=O)[C@@H](CO)NC(=O)c1cccnc1	6512844	IINKGASLJWNCGZ-SSDOTTSWSA-N	209.205	-1.342	0	40	BAAB	
CN1CC[C@@H](C(=O)N2CCNC(=O)C2)CC1=O	44337985	ZDRSDISHDNUFJF-MRVPVSSYSA-N	239.275	-1.187	0	40	BAAB	
CC(=O)N(C)CC(=O)N[C@H](C)C(N)=O	46176619	KODWHHIJVNZFIL-RXMQYKEDSA-N	201.226	-1.545	0	40	BAAB	
N=C1N[C@@]2(O)C(=O)c3ccccc3[C@@]2(O)N1	52389	ORNGAPCYHMNNOC-VHSXEESVSA-N	219.200	-1.156	0	40	BAAB	
COC1=C(OC)[C@@H]([C@@H](O)CO)OC1=O	1762930	PLFZSHMRIUGRDH-CRCLSJGQSA-N	204.178	-1.231	0	40	BAAB	biogenic
Nc1nnnn1N=c1c(=O)c2ccccc2c1=O	62711130	QTMIWMYTQOQSGK-UHFFFAOYSA-N	242.198	-1.632	0	40	BAAB	
NC1=NC(=O)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CN1	1558984	LJIRBXZDQGQUOO-SLPGGIOYSA-N	246.223	-3.277	0	40	BAAB	
C[C@H](N[C@H](CCCNC(=N)N)C(=O)O)C(=O)O	1586174	IMXSCCDUAFEIOE-NTSWFWBYSA-N	246.267	-1.234	0	40	BAAB	biogenic
O=C(O)[C@H](CS(=O)(=O)O)S(=O)(=O)O	5829551	RRDDXOPJBKBXPK-REOHCLBHSA-N	234.207	-1.785	0	40	BAAB	
CC(=O)NCC(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1	257218883	DESATGOQROCQKX-RKDXNWHRSA-N	243.263	-2.170	0	40	BAAB	
C[C@H](N)C(=O)NCc1cc(=O)n(C)c(=O)n1C	8764593	WUDLTOOMRHAIPZ-LURJTMIESA-N	240.263	-1.953	0	40	BAAB	biogenic
OC[C@@H](O)[C@@H](O)[C@H](O)Cc1ccc(O)cc1O	5374451	MAYSEKQVVLMVAC-MXWKQRLJSA-N	244.243	-1.285	0	40	BAAB	
C[C@H](N)C(=O)[C@H](c1cnc[nH]1)[C@H](N)C(=O)O	71614022	IUMDMUUFPQAZJY-JHYUDYDFSA-N	226.236	-1.179	0	40	BAAB	
CCOCCCNC(=O)C(=O)NCCO	170335694	DUEXDTURJBHHBQ-UHFFFAOYSA-N	218.253	-1.362	0	40	BAAB	
CCO[C@@H]1NC(=O)[C@H](OCC)NC1=O	1584124	ADRWRYPDIOOUDC-YUMQZZPRSA-N	202.210	-1.042	0	40	BAAB	
Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O	1736143	FYLPUDJJGGLHDL-UHFFFAOYSA-N	224.176	-2.386	0	40	BAAB	
N[C@@H](CC(=O)O)C(=O)NCCC(=O)O	2560967	QEBITXUQTVPCSL-BYPYZUCNSA-N	204.182	-1.621	0	40	BAAB	in-vitro
COC[C@H](O)CNCCNC[C@@H](O)COC	19368989	YJGUOVWAFGMMMY-NXEZZACHSA-N	236.312	-1.820	0	40	BAAB	
CNC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	93085	SDQRRAJTKDLUIE-UHFFFAOYSA-N	237.219	-1.831	0	40	BAAB	biogenic
O[C@H]([C@@H]1COCO1)[C@@H]1OCO[C@@H]1[C@@H]1COCO1	5600707	OJFAMWOXPOSMSR-OEZYJKACSA-N	248.231	-1.165	0	40	BAAB	
O=[N+]([O-])N1CN2CN(C1)CN([N+](=O)[O-])C2	19319770	UOYIYWCAYFTQLH-UHFFFAOYSA-N	218.173	-1.608	0	40	BAAB	
N[C@H](CCC(=O)O)C(=O)NCS(=O)(=O)O	2522685	LMWMHMYRQVQGDY-SCSAIBSYSA-N	240.237	-1.860	0	40	BAAB	
O=C(O)[C@@H]1[C@@H]2O[C@@H]2[C@H]2O[C@H]2[C@@H]1C(=O)O	25626070	PGOTVOVRJOWWCM-PQRKRRIQSA-N	200.146	-1.064	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4403098	BIYJBQHXBNFTFX-BXAXMWITSA-N	240.208	-4.500	0	40	BAAB	
CCN(CC)[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	30836054	VSGUHCPVHLVYBW-OEZYJKACSA-N	235.280	-1.872	0	40	BAAB	
COC(=O)[C@@H](N)CC[C@H](N)C(=O)OC	39293913	AWPDHQWTELERJT-WDSKDSINSA-N	204.226	-1.233	0	40	BAAB	
CC1(C)OC[C@@H]([C@H]2OC(=O)[C@@H](O)C2=O)O1	95929248	MISOEURIHVOGJZ-JSKYLQRQSA-N	216.189	-1.007	0	40	BAAB	
N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@@H](CO)[C@H]1O	4001372	BBDAGFIXKZCXAH-IHBLQFBFSA-N	225.204	-1.626	0	40	BAAB	biogenic
O=C1O[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]1O	100743451	NUYDBDGECBIUPJ-ABNYENBBSA-N	238.192	-4.291	0	40	BAAB	
NC(=O)CN1CCO[C@H](C(=O)N2CCCC2)C1	1889102326	PIYDIOHOIDZOKC-VIFPVBQESA-N	241.291	-1.205	0	40	BAAB	
O=C(C[C@H](NCCCO)C(=O)O)NCCCO	2082581	CHEAANCGMJBLST-QMMMGPOBSA-N	248.279	-1.700	0	40	BAAB	
Cc1cn(C[C@@H](N)C(=O)O)c(=O)[nH]c1=O	3160502	KTGLMWSHVYJUSQ-RXMQYKEDSA-N	213.193	-1.743	0	40	BAAB	
O=C1NC(=O)[C@]2(CCCS(=O)(=O)C2)N1	68940553	IXAVCDGXOSIGJE-SSDOTTSWSA-N	218.234	-1.227	0	40	BAAB	
O=c1ccn([C@H]2C=C[C@H](CO)O2)c(=O)[nH]1	137879	NZXWQUCGACTHLK-HTRCEHHLSA-N	210.189	-1.018	0	40	BAAB	biogenic
CC(=O)N[C@@H]1C(=O)O[C@@H]([C@H](O)CO)[C@H]1O	4536644	JYOPKUOOYNIILV-BWBBJGPYSA-N	219.193	-2.869	0	40	BAAB	
COCCNc1c(C=O)c(=O)n(C)c(=O)n1C	19943987	FSURXRBHEILVMO-UHFFFAOYSA-N	241.247	-1.045	0	40	BAAB	
CN1C(=O)[C@H]2[C@@H](N=CN2CCCO)N(C)C1=O	20470430	PJKXZFSJQOSIMO-SFYZADRCSA-N	240.263	-1.069	0	40	BAAB	
O=CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	217399053	OXDOBQYJSWKKRS-IUCAKERBSA-N	248.304	-2.082	0	40	BAAB	
COC(=O)[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	539993	LUJYPQNWGYGWCB-MROZADKFSA-N	228.208	-1.462	0	40	BAAB	
NC(=O)[C@@]1(O)O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	34800343	LLQMYEACSUUINB-JEYAIUFBSA-N	209.154	-4.408	0	40	BAAB	
C[C@@H]1CC[C@H](C(=O)NCCS(N)(=O)=O)O1	87969358	QAWBGECETAZFIS-RNFRBKRXSA-N	236.293	-1.041	0	40	BAAB	
NCCCC[C@H](N)C(=O)NCC(=O)O	2579078	HGNRJCINZYHNOU-LURJTMIESA-N	203.242	-1.357	0	40	BAAB	endogenous,in-man
O=C(O)[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1	5273580	ONPXCLZMBSJLSP-BWZBUEFSSA-N	228.248	-1.215	0	40	BAAB	in-man
CS(=O)(=O)NCCN1CCOCC1	20010402	QGGYIEQRZQXKMP-UHFFFAOYSA-N	208.283	-1.132	0	40	BAAB	
C[C@]1(O)[C@@H](CO)O[C@H](O)[C@](C)(O)[C@@]1(C)O	43509377	GPTAERRRMVIOFP-QVWMKHDWSA-N	222.237	-2.051	0	40	BAAB	
CN1CCOC[C@H](n2nnc(C(N)=O)c2N)C1	72233433	ZNQIFDABAZHGFF-ZCFIWIBFSA-N	240.267	-1.538	0	40	BAAB	
O=CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	217399196	OXDOBQYJSWKKRS-BDAKNGLRSA-N	248.304	-2.082	0	40	BAAB	
Nc1nc(N)nc(Cc2nc(N)nc(N)n2)n1	1674440	XUXPREDWFVYYBB-UHFFFAOYSA-N	234.227	-2.024	0	40	BAAB	
O=C(O)CCCN1C(=O)N[C@H]2NC(=O)N[C@H]21	356304	HSVUDFVAYXDLST-RITPCOANSA-N	228.208	-1.159	0	40	BAAB	biogenic
O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	8613701	MXHRCPNRJAMMIM-JKMUOGBPSA-N	228.204	-1.823	0	40	BAAB	biogenic,in-vivo
O=S1(=O)C[C@@H]2[C@H](CO)[C@@H](CO)[C@H]2C1	110771214	GPCYTALYDSYBEW-WCTZXXKLSA-N	206.263	-1.122	0	40	BAAB	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	1575288	FRYULLIZUDQONW-IMJSIDKUSA-N	248.191	-2.168	0	40	BAAB	endogenous,in-man
O=C(CN1CCOCC1)[C@@H](O)[C@@H](O)[C@H](O)CO	4404236	JPANQHVKLYKLEB-BBBLOLIVSA-N	249.263	-3.037	0	40	BAAB	
NC(=O)CCn1ncc2c(=O)[nH]cnc21	20397334	HFGOWNLSKWXHRY-UHFFFAOYSA-N	207.193	-1.005	0	40	BAAB	
COC(=O)CNC(=O)[C@@H]1CCS(=O)(=O)C1	35163932	LLNSUQXPIVLRPJ-ZCFIWIBFSA-N	235.261	-1.290	0	40	BAAB	
NC(=O)NCCCC[C@H](NC(N)=O)C(=O)O	3394329	MIKBDBZLKXLZTM-YFKPBYRVSA-N	232.240	-1.054	0	40	BAAB	
NC(=O)c1nc([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)no1	5502305	KMTAEEIPQWZBQV-NEEWWZBLSA-N	245.191	-2.678	0	40	BAAB	
O=C1N[C@@H](O)CCN1[C@@H]1C[C@H](O)[C@H](CO)O1	5567020	RSRNLJYSWSSQMW-XAMCCFCMSA-N	232.236	-1.812	0	40	BAAB	
O=C1O[C@@H]2[C@@H](O)CO[C@@]23O[C@H](O)CC[C@]13O	5600351	GZVOEJHQEJWUKO-WMKVPVPRSA-N	232.188	-2.141	0	40	BAAB	
CC(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5613303	IBONACLSSOLHFU-SLBCVNJHSA-N	221.209	-3.078	0	40	BAAB	
O=C(c1cc(=O)[nH]c(O)n1)N1CCNCC1	19441131	YAFXFIOFGHPXAB-UHFFFAOYSA-N	224.220	-1.479	0	40	BAAB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)O)CC(=O)N2	100003284	LCNDDURTYQIASB-GSVOUGTGSA-N	239.187	-1.416	0	40	BAAB	
C[C@H](O)CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	2712780	GSCKFLDBJNPUOJ-YFKPBYRVSA-N	227.220	-1.897	0	40	BAAB	
CC(=O)OCCOCNC(=S)NN	5663972	YVHLUBWDWLRBBR-UHFFFAOYSA-N	207.255	-1.139	0	40	BAAB	
COCCS(=O)(=O)N1CCNCC1	32012035	DUMSVWJUZRDHBD-UHFFFAOYSA-N	208.283	-1.132	0	40	BAAB	
NC(=O)C1=C[C@H]2[C@H]3C=C[C@]2(O)C(=O)O[C@@H]3O1	100303210	OXSZHYWOGQJUST-CVUZSJFPSA-N	223.184	-1.198	0	40	BAAB	in-vitro
CC[C@H](C)[C@@H](NC(=O)CNC(=O)CN)C(=O)O	4762124	XMPXVJIDADUOQB-IMTBSYHQSA-N	245.279	-1.323	0	40	BAAB	
Nc1nc(C2CN(C(=O)CO)C2)cc(=O)[nH]1	72382013	ZHTUXAHDMRWDQJ-UHFFFAOYSA-N	224.220	-1.730	0	40	BAAB	
O=S1(=O)C[C@@H](O)[C@@H](N2CCN[C@@H]2O)C1	217370851	BDWXXDNDMOCNAM-XVMARJQXSA-N	222.266	-2.675	0	40	BAAB	
CC[C@H](NC(=O)COCCO)C(=O)O	238275875	CZUZURWTBWFZHP-LURJTMIESA-N	205.210	-1.025	0	40	BAAB	
CCO[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	253588111	IWJBVMJWSPZNJH-QOHYDMMQSA-N	222.193	-2.085	0	40	BAAB	
CC(=O)N[C@H]1CO[C@@H]2[C@H](OCC(N)=O)CO[C@H]12	4222739	VVSZIIUXNFMVAR-MVHNUAHISA-N	244.247	-1.841	0	40	BAAB	biogenic,in-vitro
Nc1ccn([C@H]2C[C@@H](N)[C@H](CO)O2)c(=O)n1	5551938	LDQAHTVPOZCQNH-GKROBHDKSA-N	226.236	-1.567	0	40	BAAB	
O=C(O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1	13521513	ONPXCLZMBSJLSP-FXQIFTODSA-N	228.248	-1.215	0	40	BAAB	endogenous,in-vitro
COC(=O)[C@H]1CN(C(=O)CN)CCN1C(C)=O	79418600	WKYOZBYRJLCOQJ-MRVPVSSYSA-N	243.263	-1.823	0	40	BAAB	
Cn1cccc(C(=O)N2CCNC(=O)C2)c1=O	264182236	OLGQKKCKOAZJJR-UHFFFAOYSA-N	235.243	-1.043	0	40	BAAB	
CCN1C(=O)N(CC)[C@H]2NS(=O)(=O)N[C@@H]21	1408269	UPJYOTWLCIPDPJ-PHDIDXHHSA-N	234.281	-1.146	0	40	BAAB	
O=c1[nH]nc(Sc2nnc[nH]2)c(=O)[nH]1	6657841	PHGOUIUVWUZFCB-UHFFFAOYSA-N	212.194	-1.273	0	40	BAAB	
C[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@H](O)[C@H]1O	22010050	YSNABXSEHNLERR-YTKLMKCDSA-N	245.210	-1.396	0	40	BAAB	in-vitro
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(=O)O	2522600	GXDLGHLJTHMDII-WISUUJSJSA-N	206.198	-2.744	0	40	BAAB	endogenous,in-man
O=S1(=O)CC[C@H](NC(=S)NCCO)C1	3865798	ZTVIUJKBLRRVNX-LURJTMIESA-N	238.334	-1.370	0	40	BAAB	
Cc1cn([C@H]2O[C@H]3CO[C@@H]2[C@@H]3O)c(=O)[nH]c1=O	5759103	BCUVWGJGILTRJT-SZACMFPPSA-N	240.215	-1.498	0	40	BAAB	
C[C@@]1(O)[C@@H](O)O[C@H](CO)[C@](C)(O)[C@]1(C)O	43509371	GPTAERRRMVIOFP-NXRLNHOXSA-N	222.237	-2.051	0	40	BAAB	
CC(C)[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O	71255878	RDRWAVXWDDQLBN-RNJXMRFFSA-N	221.253	-1.601	0	40	BAAB	
C[C@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@H]21	2505749	RTILMVAHPIJRJE-UZBSEBFBSA-N	214.181	-1.550	0	40	BAAB	biogenic
O=C(O)[C@@H](CO)N[C@H]1CCS(=O)(=O)C1	2262056	KGUCYQIJUNRGFV-NTSWFWBYSA-N	223.250	-1.791	0	40	BAAB	
CO[C@@H]1[C@H](CO)O[C@H](OC)[C@H](O)[C@@H]1O	5732060	YEEFEWNECFNTEE-TXXZRHAASA-N	208.210	-1.913	0	40	BAAB	
Cn1ccnc1CN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	225503647	KUSWECOYJYEOKZ-OYBPUVFXSA-N	241.291	-1.388	0	40	BAAB	biogenic,in-vitro
C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O	2560662	VYZAGTDAHUIRQA-RFZPGFLSSA-N	218.209	-1.232	0	40	BAAB	endogenous,in-man
COC1[C@@H](O)[C@H](O)C(OC)[C@H](O)[C@@H]1O	18270605	DYQWYDODKPTUPA-ZLTRQQRMSA-N	208.210	-2.526	0	40	BAAB	
COCC(=O)N[C@H]1CCC(=O)NC1=O	82256509	FLMAXFBPNPLNKO-YFKPBYRVSA-N	200.194	-1.446	0	40	BAAB	
NC(=O)C1CCN([C@H]2CC(=O)NC2=O)CC1	4892522	KWZGBALFRUJOBU-ZETCQYMHSA-N	225.248	-1.401	0	40	BAAB	
O=C(NCCO)C(=O)NCCN1CCOCC1	38717967	BWGCFAXDCUITRO-UHFFFAOYSA-N	245.279	-2.457	0	40	BAAB	
CS(=O)(=O)NC[C@]1(O)CCNC[C@H]1O	257336068	YNAJPFMBLSNMMX-RNFRBKRXSA-N	224.282	-2.379	0	40	BAAB	
CO[C@H]1O[C@H](CO)[C@H](OC(C)=O)[C@@H](O)[C@H]1O	4721258	OWCIMOLLDRPCDP-DMAGGPPCSA-N	236.220	-1.997	0	40	BAAB	
CN1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@H](O)[C@H]1OC(=O)N[C@@H]12	4976378	UWABGYXRCWNQRM-QVFHJDLNSA-N	244.203	-1.982	0	40	BAAB	
COC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O	5675135	DYHKMSXIXWXLOU-WHFBIAKZSA-N	209.223	-1.500	0	40	BAAB	
CCN[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	38792211	CBPKXFJDLCLUHE-PVFLNQBWSA-N	207.226	-2.604	0	40	BAAB	
CN1CCO[C@H](CN[C@@H]2CC(=O)NC2=O)C1	85790375	WCLQUWCZLCGRHP-HTQZYQBOSA-N	227.264	-1.678	0	40	BAAB	
CNC(=O)[C@H]1CN(C(=O)CCOC)CCN1C	257270736	MVLWZJOCWIIMQH-SECBINFHSA-N	243.307	-1.089	0	40	BAAB	
N[C@@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O	1709623	KXAWLANLJYMEGB-IUYQGCFVSA-N	248.191	-2.168	0	40	BAAB	endogenous,in-man
O=C(Oc1ccccn1)[C@@H](O)[C@@H](O)C(=O)O	3604306	FGPOMQRJLFEKCN-RQJHMYQMSA-N	227.172	-1.207	0	40	BAAB	
NCCC(=O)N[C@@H]1CCS(=O)(=O)C1	11755150	MUISNVNUYNBDOK-ZCFIWIBFSA-N	206.267	-1.362	0	40	BAAB	in-vitro
C[C@H](C(=O)N1CCNC(=O)C1)S(C)(=O)=O	47717983	LSCWSZIOISYMHP-ZCFIWIBFSA-N	234.277	-1.622	0	40	BAAB	
O=C(C[C@@H](NCCCO)C(=O)O)NCCCO	2082582	CHEAANCGMJBLST-MRVPVSSYSA-N	248.279	-1.700	0	40	BAAB	
CC(C)NC(=O)N[C@@H]1CO[C@H](CO)[C@H]1O	77265491	RDSCWVPNCCOSMU-PRJMDXOYSA-N	218.253	-1.185	0	40	BAAB	biogenic,in-vitro
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	3831133	IBAQFPQHRJAVAV-RULNZFCNSA-N	207.226	-3.262	0	40	BAAB	in-vitro
CC1(C)O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O1	5500084	BMUGOMQMHSTJSC-QYYLWSOASA-N	220.221	-1.423	0	40	BAAB	
CS(=O)(=O)c1nc2[nH]c(=O)cc(N)n2n1	49474280	UYGSCPZRXNLKKI-UHFFFAOYSA-N	229.221	-1.597	0	40	BAAB	
OC[C@@H]1OCO[C@H]2[C@H](CO)OCO[C@@H]12	1576796	DLIMVTKZIGEWCB-XAMCCFCMSA-N	206.194	-1.546	0	40	BAAB	
N[C@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O	1709624	KXAWLANLJYMEGB-QWWZWVQMSA-N	248.191	-2.168	0	40	BAAB	endogenous,in-man
OC([C@H]1OCOC[C@@H]1O)[C@H]1OCOC[C@H]1O	4403266	PAWRQYAKFMEQEL-HNDUIGJBSA-N	236.220	-2.185	0	40	BAAB	
Nc1ccn([C@H]2C[C@H](N)[C@H](CO)O2)c(=O)n1	5551934	LDQAHTVPOZCQNH-VMHSAVOQSA-N	226.236	-1.567	0	40	BAAB	
Nc1ncn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1	11678826	XAUDJQYHKZQPEU-HSUXUTPPSA-N	228.208	-2.139	0	40	BAAB	in-vitro
NCCC(=O)N[C@H]1CCS(=O)(=O)C1	11755151	MUISNVNUYNBDOK-LURJTMIESA-N	206.267	-1.362	0	40	BAAB	in-vitro
CNC(=O)[C@H](C)NC(=O)CNC(=O)C1CC1	48748325	CPRCBFYOVBSHGZ-LURJTMIESA-N	227.264	-1.237	0	40	BAAB	
CN(C[C@H](O)[C@@H](O)CN(C)N=O)N=O	5437324	VALUYZDZDZOMIM-WDSKDSINSA-N	206.202	-1.065	0	40	BAAB	
n1n[nH]c(-c2nonc2-c2nnn[nH]2)n1	12428230	IPNRYLPSLZVGCK-UHFFFAOYSA-N	206.129	-1.570	0	40	BAAB	
O=c1ccn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1	2556389	MXHRCPNRJAMMIM-GKROBHDKSA-N	228.204	-1.823	0	40	BAAB	
COCCCN[C@H]1CS(=O)(=O)C[C@H]1O	4008994	LANSYMMLEOTWHI-JGVFFNPUSA-N	223.294	-1.230	0	40	BAAB	
O=C(Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1	6599454	WKASCXTZBDYZAV-UHFFFAOYSA-N	222.168	-1.500	0	40	BAAB	
CN1C(=O)N(C)[C@H]2NC(N[N+](=O)[O-])=N[C@H]21	13511974	QFKOSKSBYYRBBA-ZXZARUISSA-N	214.185	-1.624	0	40	BAAB	
CN(CCN)S(=O)(=O)c1cnn(C)c1	50252338	IXGCWKXZVOICQY-UHFFFAOYSA-N	218.282	-1.001	0	40	BAAB	
COC(=O)[C@H]1CN(CCO)CCN1C(C)=O	79419876	MLELQDSFPZOADF-SECBINFHSA-N	230.264	-1.316	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@@H](N(C)C(C)=O)[C@H]1O	4994673	IYHNPXMPHOUJTN-KDXUFGMBSA-N	219.237	-1.442	0	40	BAAB	
N=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]12	5045716	BBDAGFIXKZCXAH-PXBUCIJWSA-N	225.204	-1.626	0	40	BAAB	in-vitro
O=c1ccn([C@@H]2O[C@@H](CF)[C@@H](O)[C@H]2O)c(=O)[nH]1	5106307	JIWIXZJAAUQOCE-MLQRGLMKSA-N	246.194	-1.875	0	40	BAAB	
Cn1nnc([C@H](O)CN2CCOCC2)n1	19536817	UUDBDLAPXODNMB-SSDOTTSWSA-N	213.241	-1.424	0	40	BAAB	
Nc1nc2nc(=O)c(C(=O)O)nc-2c(O)[nH]1	31623577	WFICTSPBINOLJT-UHFFFAOYSA-N	223.148	-1.349	0	40	BAAB	biogenic,in-vitro
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N	35851505	ZHLPCTGYIDZBNJ-NTSWFWBYSA-N	222.266	-1.143	0	40	BAAB	
CC[C@H]1C(=O)NCCN1C(=O)[C@@H]1CNCCO1	104145238	SOSKGICXCPZWPH-IUCAKERBSA-N	241.291	-1.288	0	40	BAAB	
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CN)C(=O)O	4762118	XMPXVJIDADUOQB-HZGVNTEJSA-N	245.279	-1.323	0	40	BAAB	
O=c1ncccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1F	5813284	WQIKHPATWLOZFO-OSMVPFSASA-N	230.195	-1.168	0	40	BAAB	
Cn1c(=O)n(CC(=O)O)c(=O)c2c1[nH]c[n+]2C	8462533	YCTSCXLOPJCPDH-UHFFFAOYSA-O	239.211	-2.063	0	40	BAAB	
Cn1c(N)c(CN2CCOCC2)c(=O)[nH]c1=O	31890784	UHMUCQZZANQJRX-UHFFFAOYSA-N	240.263	-1.512	0	40	BAAB	
C[C@H]1CC[C@H](C(=O)NCCS(N)(=O)=O)O1	87969359	QAWBGECETAZFIS-NKWVEPMBSA-N	236.293	-1.041	0	40	BAAB	
O=CN(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O	217402579	NGJSEHARCACDMB-RNFRBKRXSA-N	223.250	-2.405	0	40	BAAB	
NCC(=O)N[C@H](CCC(=O)O)C(=O)O	1737810	IEFJWDNGDZAYNZ-SCSAIBSYSA-N	204.182	-1.621	0	40	BAAB	endogenous,in-man
CO[C@@H]1CO[C@@H]2[C@@H](NS(C)(=O)=O)CO[C@H]12	4222787	VLCMVJLNAZBSDD-LXGUWJNJSA-N	237.277	-1.283	0	40	BAAB	biogenic,in-vitro
N[C@H]1CO[C@@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1N	94986253	WUMASPLSIOTVFH-UIPKGFOGSA-N	232.192	-2.560	0	40	BAAB	
COCCN1C(=O)N[C@]2(CCNC2)C1=O	96515971	AQSSGRSUYKGVSL-VIFPVBQESA-N	213.237	-1.083	0	40	BAAB	
CC(=O)N[C@@H]1CN(C(=O)CN(C)C)C[C@H]1O	257223453	DXKVCZGZNXBZDB-RKDXNWHRSA-N	229.280	-1.744	0	40	BAAB	
CC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)CO	4533877	DWAICOVNOFPYLS-OOJXKGFFSA-N	223.225	-3.442	0	40	BAAB	biogenic
CCCCN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	26442013	DEJYGEBDYDDFRP-HOTMZDKISA-N	235.280	-1.824	0	40	BAAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCO	33327139	QFSYNBPIBRQGQU-UHFFFAOYSA-N	249.248	-2.358	0	40	BAAB	
COC(=O)[C@@H]1CC(=O)N(c2nnn(C)n2)C1	45887863	SQBFGKRWPIKBOZ-RXMQYKEDSA-N	225.208	-1.264	0	40	BAAB	
C[C@@H](N)C(=O)NC[C@H]1CN(C)CCO1	85790622	SMCNUDSJHLCHQJ-SFYZADRCSA-N	201.270	-1.220	0	40	BAAB	
Cn1c(N2CCOCC2)cc(=O)n(C)c1=O	132160	GIHLOYIOGWLQNV-UHFFFAOYSA-N	225.248	-1.079	0	40	BAAB	
O=C1NC(=O)[C@@H]2[C@@H]1C[C@H]1C(=O)NC(=O)[C@@H]12	18255688	AMJZQQATTVRDKU-YPVPKEFPSA-N	208.173	-1.832	0	40	BAAB	
NC(=O)C(NC(=O)Cc1ccsc1)C(N)=O	24831754	WRLUYLBTOYBFBY-UHFFFAOYSA-N	241.272	-1.254	0	40	BAAB	
O=C1CNC(=O)N1[C@H]1CCS(=O)(=O)C1	36365593	KEMVFQYQOWNWQR-YFKPBYRVSA-N	218.234	-1.275	0	40	BAAB	
Cn1cnnc1CN[C@@H]1CC(=O)NC1=O	38007993	DJXDIOMLUOUFNX-RXMQYKEDSA-N	209.209	-1.680	0	40	BAAB	
O=C1N[C@@H]2C[C@@](CO)(O1)[C@@H](O)[C@@H](O)[C@@H]2O	100042975	FTAQFNFNHWVZOF-WIKBCIAESA-N	219.193	-2.688	0	40	BAAB	
COC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1OC	4831423	PCFSZBHNMOUVLB-GWVFRZDISA-N	208.210	-1.913	0	40	BAAB	
CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H]2O1	5224402	BGGCXQKYCBBHAH-FMDGEEDCSA-N	220.221	-1.423	0	40	BAAB	
CC1(C)O[C@H]2O[C@H](C(=O)CO)[C@H](O)[C@H]2O1	34620049	NZOJRRMZIBQWLD-LXGUWJNJSA-N	218.205	-1.215	0	40	BAAB	in-vitro
O=C(O)COC(=O)CCNC(=O)CO	238686019	AULQXFRMOQHVPR-UHFFFAOYSA-N	205.166	-1.887	0	40	BAAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	34027757	VXUMVOQGKNZDNY-UOLFYFMNSA-N	221.209	-3.078	0	40	BAAB	in-vitro
C[C@H]1CN([C@@H]2C[C@H](O)[C@H](CO)O2)C(=O)NC1=O	4543568	FEYHMSUYKIMUAL-XAMCCFCMSA-N	244.247	-1.358	0	40	BAAB	in-vitro
O=C1CN(C(=O)C2CCNCC2)CCN1	19413544	KAPUYTAFKAQLIB-UHFFFAOYSA-N	211.265	-1.056	0	40	BAAB	
NC(=O)[C@@H](NC(=O)c1ccncc1)C(N)=S	32918974	ZCGGNTBIIBRGNE-ZCFIWIBFSA-N	238.272	-1.049	0	40	BAAB	
CC(=O)N[C@@H](C)C(=O)N1CCNC(=O)C1	62851108	PHZVHVQPDXJHBH-LURJTMIESA-N	213.237	-1.531	0	40	BAAB	
O=S1(=O)C[C@@H](N2CCN[C@@H]2O)[C@@H](O)C1	217371069	BDWXXDNDMOCNAM-VQVTYTSYSA-N	222.266	-2.675	0	40	BAAB	
CCS(=O)(=O)NC1CS(=O)(=O)C1	307459643	DMNYOKNAAUNUKP-UHFFFAOYSA-N	213.280	-1.277	0	40	BAAB	
O=C(NCCO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4683167	DTMUKVUZNZJFNO-GBNDHIKLSA-N	239.224	-4.469	0	40	BAAB	in-man
CSCC[C@H](NC(=O)CNC(C)=O)C(N)=O	4894878	BJKNYTDUQMLCQF-ZETCQYMHSA-N	247.320	-1.154	0	40	BAAB	
O[C@H]([C@@H]1COCO1)[C@@H]1OCO[C@H]1[C@@H]1COCO1	5600709	OJFAMWOXPOSMSR-CIQUZCHMSA-N	248.231	-1.165	0	40	BAAB	
CN(C)S(=O)(=O)N1CCOC[C@@H]1C(=O)O	77010906	BISWBUCIOVNXFQ-ZCFIWIBFSA-N	238.265	-1.422	0	40	BAAB	
NC(=O)C[C@H](NCc1cnc(N)nc1)C(=O)O	218763530	BLVJNVSXTJFIMA-LURJTMIESA-N	239.235	-1.523	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O	220746329	YEEFEWNECFNTEE-WXUMCUSRSA-N	208.210	-1.913	0	40	BAAB	
Cc1cnc([C@H](O)[C@@H](O)[C@@H](O)CO)cn1	14638256	ZHCOCLGEHTXBQU-CIUDSAMLSA-N	214.221	-1.467	0	40	BAAB	
CN1CCN(CCNS(C)(=O)=O)CC1	22830038	IBMOWBMXSFHJMY-UHFFFAOYSA-N	221.326	-1.217	0	40	BAAB	
N=C(N)NCCC[C@H](NCCC(=O)O)C(=O)O	1530510	OHWCFZJEIHZWMN-LURJTMIESA-N	246.267	-1.233	0	40	BAAB	in-vivo
Nc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	2516144	OZMVAFPILSPXRM-VQVTYTSYSA-N	243.219	-2.241	0	40	BAAB	
C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)N)C(=O)O	4533744	BYXHQQCXAJARLQ-PBXRRBTRSA-N	231.252	-1.572	0	40	BAAB	
O=C(O)[C@@H]1[C@H]2O[C@H]([C@H]3O[C@H]32)[C@@H]1C(=O)O	4811872	FMRCEJUVGXALMV-SPNMXKBISA-N	200.146	-1.064	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@H](O)[C@H]1NC(C)=O	4887002	HQEWNHTWZBVBMG-YWIQKCBGSA-N	205.210	-1.784	0	40	BAAB	
O=P(O)(O)OC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	13516910	XYTKBMAMGDBXPU-AZGQCCRYSA-N	244.136	-2.423	0	40	BAAB	in-vitro
C[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1	17129257	LHQIJBMDNUYRAM-BBIVZNJYSA-N	237.219	-1.291	0	40	BAAB	endogenous,in-man
O=C1NC(=O)C(C2CCNCC2)C(=O)N1	103720812	HLOSACGAXDTGKJ-UHFFFAOYSA-N	211.221	-1.032	0	40	BAAB	
CCCc1nnnn1CC(=O)NCC(=O)O	514863011	LTZFOCAYTMLSLO-UHFFFAOYSA-N	227.224	-1.174	0	40	BAAB	
CC1(C)O[C@@H]2O[C@@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O1	134315	BGGCXQKYCBBHAH-BJNUKLAGSA-N	220.221	-1.423	0	40	BAAB	
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@@H]2O)c(=O)[nH]1	26277487	FVBOTRDLABQYMI-CCXZUQQUSA-N	246.194	-1.875	0	40	BAAB	
O=CNN1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21	217410696	PXXSWMJAKIBJRD-WHFBIAKZSA-N	219.222	-2.162	0	40	BAAB	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C1NCCCN1	222499624	UMZCSUKYSQPGPU-XAMCCFCMSA-N	220.269	-2.641	0	40	BAAB	
CN1CCNC[C@](O)(CN2CCCC2=O)C1	257198308	YSMFTNGSKAFUJC-LLVKDONJSA-N	227.308	-1.125	0	40	BAAB	
C[C@H](N)C(=O)NCCNC(=O)[C@H](C)N	1616444	QBXMDFSILOGUPI-WDSKDSINSA-N	202.258	-2.087	0	40	BAAB	
O=c1[nH]cc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5022259	PTJWIQPHWPFNBW-BNHYGAARSA-N	244.203	-2.783	0	40	BAAB	biogenic
N[C@H](CCCCNC[C@@H](N)C(=O)O)C(=O)O	19364680	IMSOBGJSYSFTKG-RNFRBKRXSA-N	233.268	-1.430	0	40	BAAB	endogenous,in-man
C[C@@H](N)C(=O)NCc1cc(=O)n(C)c(=O)n1C	24987600	WUDLTOOMRHAIPZ-ZCFIWIBFSA-N	240.263	-1.953	0	40	BAAB	
NC(=O)C1=C[C@@H]2[C@H]3C=C[C@@]2(O)C(=O)O[C@@H]3O1	100303216	OXSZHYWOGQJUST-QIWXSCBISA-N	223.184	-1.198	0	40	BAAB	in-vitro
CO[C@@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O	203727815	YEEFEWNECFNTEE-IMFYSGRJSA-N	208.210	-1.913	0	40	BAAB	
N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O	952844863	PDGMQLZCVRCODU-GOFVFXDOSA-N	211.221	-1.133	0	40	BAAB	biogenic,in-vitro
O=C(O)[C@@H]1OCO[C@H]2[C@H](CO)OCO[C@H]21	4403780	BTGUTYBGUMWGBV-VWDOSNQTSA-N	220.177	-1.454	0	40	BAAB	
NC(=O)Cn1cnc2c(cnn2CCO)c1=O	4940485	FOWMDEGJWJVQHH-UHFFFAOYSA-N	237.219	-1.929	0	40	BAAB	
OC[C@H]1C2OC([C@@H]1CO)[C@H](CO)[C@H]2CO	3843455	VYJAAJASVDERMU-OUUZFZCISA-N	218.249	-1.799	0	40	BAAB	
CCN1C(=O)NC(=O)[C@@]1(NOC)C(N)=O	39101905	CTDZGEFRMQIFFW-SSDOTTSWSA-N	216.197	-2.109	0	40	BAAB	
CC(C)N(C)S(=O)(=O)N(C)CC(N)=O	58393915	BQHSXDJVQJMWQY-UHFFFAOYSA-N	223.298	-1.012	0	40	BAAB	
NC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(N)=O	18058375	ZWFZJXYVCMNVLR-OLQVQODUSA-N	234.277	-1.602	0	40	BAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)n1	2522524	NVZFZMCNALTPBY-PSQAKQOGSA-N	245.210	-1.586	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F	4045293	ODKNJVUHOIMIIZ-XVMARJQXSA-N	246.194	-1.684	0	40	BAAB	biogenic,investigational
O[C@@H]1[C@H](Sc2ncc[nH]2)OC[C@@H](O)[C@H]1O	5545206	YURNUDNWFDWGCC-JWXFUTCRSA-N	232.261	-1.059	0	40	BAAB	
CCC[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O	29723410	SDEMUAPYLIBAPV-RXMQYKEDSA-N	230.268	-1.187	0	40	BAAB	
O=C1O[C@H]([C@H](O)[C@H](O)CO)C(O)=C1O	100637957	ILBBPBRROBHKQL-ULKCASBJSA-N	206.150	-2.047	0	40	BAAB	
CNC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	6792411	NMLJYAXJYSFZFG-ZYNSJIGGSA-N	236.224	-3.285	0	40	BAAB	
CC(=O)O[C@@H]1NC(=O)[C@@H](OC(C)=O)NC1=O	17140166	STYAPGJTPQZKPK-OCAPTIKFSA-N	230.176	-1.989	0	40	BAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	2565479	DRTQHJPVMGBUCF-YDLFOAGRSA-N	244.203	-2.852	0	40	BAAB	biogenic
O=C1C[C@@H](n2[nH]c(=O)ccc2=O)[C@@H]2CO[C@H]1O2	2566325	DGSIMEVNVKAFAF-GRQVRMODSA-N	238.199	-1.208	0	40	BAAB	
CN1C(=O)N(C)[C@@H]2NC(=S)NN[C@@H]21	4190156	WSVWXILNLFZWRU-IUYQGCFVSA-N	201.255	-1.382	0	40	BAAB	
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	34049524	KWMLJOLKUYYJFJ-DSOBHZJASA-N	226.181	-4.132	0	40	BAAB	
CS(=O)(=O)CCN1CCNC(=O)C1	48343724	MZEMXDNMFJDQRB-UHFFFAOYSA-N	206.267	-1.537	0	40	BAAB	
O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1n1cnnc1	102050363	FUZVBSJTMVLHGW-DKXJUACHSA-N	232.199	-1.148	0	40	BAAB	
O=CNN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21	217410768	PXXSWMJAKIBJRD-RFZPGFLSSA-N	219.222	-2.162	0	40	BAAB	
O=C(O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	1066235	VKJHKVYLLWVYJU-CRCLSJGQSA-N	214.181	-1.549	0	40	BAAB	
N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	1575289	FRYULLIZUDQONW-DMTCNVIQSA-N	248.191	-2.168	0	40	BAAB	endogenous,in-man
O=C([C@@H]1CCS(=O)(=O)C1)N1CCNCC1	20268547	ZOIKHJAOHBTYCO-MRVPVSSYSA-N	232.305	-1.147	0	40	BAAB	in-vitro
O=c1[nH]c(=O)c2nnn(C[C@@H]3CCCO3)c2[nH]1	72221073	PZXVBKIZNYOELZ-YFKPBYRVSA-N	237.219	-1.013	0	40	BAAB	
COCCn1cc(C[C@@H]2NC(=O)NC2=O)nn1	98210275	APLRPUZVZJFSGN-ZETCQYMHSA-N	239.235	-1.325	0	40	BAAB	
CCN(C=O)[C@H]1CS(=O)(=O)C[C@@H]1O	217406853	PSORFIIEKIWCTN-BQBZGAKWSA-N	207.251	-1.377	0	40	BAAB	
N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O	952844682	GCDHRJCDABPPMZ-GOFVFXDOSA-N	211.221	-1.133	0	40	BAAB	biogenic,in-vitro
O=C1NC(=O)C([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)=C1F	2049251940	UIKZBIJSYBFSLP-YNQOOTBXSA-N	247.178	-2.652	0	40	BAAB	
CN1C(=O)N(C)[C@H]2[C@@H]1NC(=O)N2CCO	6169444	LMUWWJFJROSJIL-PHDIDXHHSA-N	214.225	-1.347	0	40	BAAB	
O[C@H]1[C@H](O)[C@H](O)CO[C@@]1(O)CN1CCOCC1	31771706	ATMWVQZPUIFAQM-IMSYWVGJSA-N	249.263	-2.880	0	40	BAAB	
CN(CC(N)=O)C(=O)c1ccn(C)c(=O)c1	69377832	ALONXFAVBTWYMN-UHFFFAOYSA-N	223.232	-1.057	0	40	BAAB	
NC(=O)CCN1C[C@@H]2NC(=O)CO[C@H]2C1	257314331	UWMNOZPKIZNGCR-BQBZGAKWSA-N	213.237	-1.939	0	40	BAAB	
O=C1NCCCN1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1564757	RUEVGIQZRMULBN-LXGUWJNJSA-N	232.236	-2.159	0	40	BAAB	
NC(=O)CC[C@H](N)C(=O)NCC(=O)O	1581634	JEFZIKRIDLHOIF-BYPYZUCNSA-N	203.198	-2.220	0	40	BAAB	endogenous,in-man
NCC(=O)NCC(=O)NCCC(=O)O	2390904	CRMUXMHAUJKVRJ-UHFFFAOYSA-N	203.198	-2.348	0	40	BAAB	in-vitro
Cn1c(=O)c2nc(C(=O)O)cnc2n(C)c1=O	62710491	OWNWQWKKGLJRSV-UHFFFAOYSA-N	236.187	-1.275	0	40	BAAB	
Cc1ccc2c(c1)=C(NNC(N)=S)C(=O)N=2	100563870	YFCCYZUKJCQIJB-UHFFFAOYSA-N	234.284	-1.399	0	40	BAAB	
CCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	150049482	VUVLNCDNBLQLNI-LURQLKTLSA-N	221.253	-2.213	0	40	BAAB	
CCOC(=O)[C@@H](N)COP(=O)(O)O	197248785	RUTCGGMOOOPHFE-BYPYZUCNSA-N	213.126	-1.014	0	40	BAAB	
CN1C(=O)N(C)[C@H]2[C@H]1NNC(=S)N2C	85756	TYFPRPPVBNEGDJ-WHFBIAKZSA-N	215.282	-1.040	0	40	BAAB	
Nc1ncnc2c1ncn2C[C@H](O)C(=O)O	5163044	UHOFECKRSHSYNE-BYPYZUCNSA-N	223.192	-1.146	0	40	BAAB	in-vitro
CO[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5732422	HMNBFIPHGLRDFA-NYMZXIIRSA-N	212.198	-3.613	0	40	BAAB	
COCCNC(=O)/C(N)=C/C(=O)OC	36632795	YLXULDBXHRCGPQ-WAYWQWQTSA-N	202.210	-1.235	0	40	BAAB	
C[C@H]1CN(C(=O)Cn2cnnn2)CCO1	41910256	UBFYBYSSTPZLHS-ZETCQYMHSA-N	211.225	-1.080	0	40	BAAB	
O=C1N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O1	105507117	OGXZKGPIPOPCFT-AIECOIEWSA-N	205.166	-2.466	0	40	BAAB	
CN(C)C(=O)COCc1nnc2n1CCNC2	306143162	XUWLHRZLYBDTPT-UHFFFAOYSA-N	239.279	-1.014	0	40	BAAB	
O=C(CCCCC(=O)NCCO)NCCO	1634325	OSGRUAAPIRXZTJ-UHFFFAOYSA-N	232.280	-1.236	0	40	BAAB	
COC(=O)[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	4429952	HFOLHICPKDKWCZ-FNKGTGPASA-N	208.166	-3.039	0	40	BAAB	
CO[C@@H]1O[C@H]2COCO[C@@H]2[C@@H](O)[C@@H]1O	5202049	SCPZHNFZLGNUMI-DMHSOCPYSA-N	206.194	-1.548	0	40	BAAB	
O=C(O)[C@H]1CCN(C(=O)c2nnn[nH]2)C1	87440240	HKOOIFDFJQISNA-BYPYZUCNSA-N	211.181	-1.254	0	40	BAAB	
Nc1nc(N)c2c(n1)O[C@@]1(CNCCOC1)C2	257273379	NGHZXQDIUQJNHF-SNVBAGLBSA-N	237.263	-1.066	0	40	BAAB	
N[C@@H]1C[C@H](O)[C@@H](N2CCOCC2)[C@@H]1O	257310009	UDIIYKCZOGGDMG-BZNPZCIMSA-N	202.254	-1.860	0	40	BAAB	
O=[N+]([O-])C(=C1N[C@H](O)[C@@H](O)N1)[N+](=O)[O-]	19318821	KZCWCLBFROXUIB-PWNYCUMCSA-N	206.114	-2.504	0	40	BAAB	
C[C@@H](NS(=O)(=O)N(C)C)C(=O)N(C)C	58306236	OMWZYGDUIDTNBA-ZCFIWIBFSA-N	223.298	-1.141	0	40	BAAB	
CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	537816	WJAUQIMFNXKELG-UHFFFAOYSA-N	239.235	-1.543	0	40	BAAB	
COC(=O)[C@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@H]21	4125097	LUJYPQNWGYGWCB-YUPRTTJUSA-N	228.208	-1.462	0	40	BAAB	
NC(=O)N[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	4578653	FKWQEFWENKGUGF-GKFJPSPNSA-N	222.197	-3.545	0	40	BAAB	
CC(=O)N[C@@H](C(=O)NCC(N)=O)C(C)C	4894874	PUPNYRMEAUXMON-MRVPVSSYSA-N	215.253	-1.251	0	40	BAAB	
CO[C@H]1O[C@H](CO)[C@H](N(C)C(C)=O)[C@H]1O	4994677	IYHNPXMPHOUJTN-XAVMHZPKSA-N	219.237	-1.442	0	40	BAAB	
N=C(O)[C@@H](Cc1c[nH]cn1)NC(=O)CN	16921152	AULACEUJTNTLSY-ZCFIWIBFSA-N	211.225	-1.069	0	40	BAAB	
Nc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	57174	OZMVAFPILSPXRM-LYFYHCNISA-N	243.219	-2.241	0	40	BAAB	
N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O	4899432	WBAXJMCUFIXCNI-WDSKDSINSA-N	202.210	-1.618	0	40	BAAB	endogenous,in-man
Cc1n[nH]c(O)c1C1(O)C(=O)NC(=O)NC1=O	9420343	PVJQOAYGDXDOQF-UHFFFAOYSA-N	240.175	-2.023	0	40	BAAB	
CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(C)C2)C1	514290030	RODOQJRQUCHSJN-GHMZBOCLSA-N	239.319	-1.032	0	40	BAAB	biogenic,in-vitro
N=C(N)NC(=N)NN1CCSCC1	5494898	OAXWEUUGKNEPRV-UHFFFAOYSA-N	202.287	-1.042	0	40	BAAB	
Cn1nc(S(=O)(=O)NN)c(=O)n(C)c1=O	40537717	KCUNZBLXFOMFBV-UHFFFAOYSA-N	235.225	-3.369	0	40	BAAB	
Nc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	1078622	NMUSYJAQQFHJEW-SLPGGIOYSA-N	244.207	-3.168	0	40	BAAB	
O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2O[C@H]1[C@H]1O[C@H]21	100306317	FMRCEJUVGXALMV-NCGNNJKGSA-N	200.146	-1.064	0	40	BAAB	
O=C1C[C@@H](n2[nH]c(=O)ccc2=O)[C@H]2CO[C@H]1O2	102981534	DGSIMEVNVKAFAF-LIGPWKHUSA-N	238.199	-1.208	0	40	BAAB	
O=C(O)[C@H]1[C@@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]21	225590515	IFJAZPAUUQXABX-AXMZGBSTSA-N	220.246	-1.030	0	40	BAAB	
CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	968143	OVRNDRQMDRJTHS-TVNFTVLESA-N	221.209	-3.078	0	40	BAAB	
OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1CO	5047666	HNLZDRCHRHTCLI-XAMCCFCMSA-N	206.194	-1.546	0	40	BAAB	biogenic
C/N=c1\sn(CCOC)c(=O)n1CC(=O)O	103693415	LCYYCGKIKXBWIK-CLFYSBASSA-N	247.276	-1.027	0	40	BAAB	
N[C@@H]1CC[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O	257261137	LFWAIKUBNOPZNA-GCXDCGAKSA-N	241.247	-1.667	0	40	BAAB	
CCOC(=O)C[C@@H]1NC(=O)CNC1=O	1611169	KXLFPPCPWJDEEW-YFKPBYRVSA-N	200.194	-1.446	0	40	BAAB	
CO[C@@H]1CS(=O)(=O)C[C@H]1NCC(=O)O	3123996	YAJFFFKVZOWLMX-PHDIDXHHSA-N	223.250	-1.527	0	40	BAAB	in-vitro
COC(=O)[C@H](C)N1C(=O)N[C@H]2NC(=O)N[C@H]21	13479700	LUJYPQNWGYGWCB-LMVFSUKVSA-N	228.208	-1.462	0	40	BAAB	
COC(=O)[C@@H](N)Cn1cc(C)c(=O)[nH]c1=O	36104504	GOQUKIFKCPEBQX-LURJTMIESA-N	227.220	-1.655	0	40	BAAB	
CNC(=O)CN(C)C(=O)Cn1cncn1	54458985	YLDQLUPWDHVZNH-UHFFFAOYSA-N	211.225	-1.518	0	40	BAAB	
N[C@H]1CO[C@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1N	94986251	WUMASPLSIOTVFH-DDYGQXQVSA-N	232.192	-2.560	0	40	BAAB	
NC[C@@H]1[C@H](CO)[C@H]2CS(=O)(=O)C[C@@H]12	242687740	UTQIHIAGBWFDMI-VGRMVHKJSA-N	205.279	-1.156	0	40	BAAB	
NS(=O)(=O)CC1=CCS(=O)(=O)C1	2194280	GNNCWLSGLZUUIC-UHFFFAOYSA-N	211.264	-1.370	0	40	BAAB	
Nc1nc(N)c(S(=O)(=O)O)c(=O)[nH]1	4715263	IMOWROIUNRTWAH-UHFFFAOYSA-N	206.183	-1.819	0	40	BAAB	
CNC(=O)C1(C(=O)NC)CCON1OC	8775355	CJSTVCRLGBGGGZ-UHFFFAOYSA-N	217.225	-1.584	0	40	BAAB	
CCCO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	1857524339	ICIZNQNCGFFJFO-CRYJZLASSA-N	236.220	-1.695	0	40	BAAB	
Cn1c(=O)c2[nH]c(CN)nc2n(C)c1=O	1596849	XMLYQLPLUFLBEC-UHFFFAOYSA-N	209.209	-1.581	0	40	BAAB	
O=[N+]([O-])NC1=N[C@H]2NC(=S)NN[C@@H]2N1	6862754	IINXTIIHDSJIFZ-LWMBPPNESA-N	217.214	-2.639	0	40	BAAB	
N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	26657838	LLIPTMWIZVIUSX-JBBNEOJLSA-N	243.219	-2.886	0	40	BAAB	
N=C(N)Nn1ccc2c(nnc3ccnn32)c1=O	40163910	FSRNVNSTAZQMQW-UHFFFAOYSA-N	244.218	-1.124	0	40	BAAB	
COC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	265753	NTMICWQLRPIVKJ-UHFFFAOYSA-N	238.203	-1.404	0	40	BAAB	biogenic,in-vitro
NC(=O)CC[C@@H](NC(=O)CF)C(=O)O	2048484	YFVUAPHESZWWFL-SCSAIBSYSA-N	206.173	-1.209	0	40	BAAB	
C[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	4164431	ZWAOHEXOSAUJHY-OVBCRYSKSA-N	246.194	-1.685	0	40	BAAB	world
CCOC(=O)[C@@H]1CN(CCOC)C(=O)C(=O)N1	225794112	MOMFCANZTRMJOV-ZETCQYMHSA-N	244.247	-1.477	0	40	BAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1NCCS1	57453739	RCHUVONGFCEQNK-UIAUGNHASA-N	239.293	-2.915	0	40	BAAB	
O=C(C[C@@]1(O)CCNC1)N1CCOCC1	212511558	NWENSDREJFYISK-JTQLQIEISA-N	214.265	-1.040	0	40	BAAB	
Nc1ncc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17064652	MPDKOGQMQLSNOF-BNHYGAARSA-N	243.219	-2.494	0	40	BAAB	
C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O	2123927	DVUFTQLHHHJEMK-IMJSIDKUSA-N	204.182	-1.622	0	40	BAAB	endogenous,in-man
CC(=O)CC(=O)N[C@H](CCC(N)=O)C(=O)O	5631691	QZOPNCWSABNTFG-ZCFIWIBFSA-N	230.220	-1.200	0	40	BAAB	
C[C@H]1O[C@@H](O)[C@@](C)(O)[C@](C)(O)[C@]1(C)O	12358817	NGMYPJRGPXUELT-JGKVKWKGSA-N	206.238	-1.024	0	40	BAAB	
CCN1CCN(C(=O)Cn2cnnn2)CC1	27977679	JDCHPANAJCNMQX-UHFFFAOYSA-N	224.268	-1.163	0	40	BAAB	
C[C@@H]1CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O	97056109	FEYHMSUYKIMUAL-NGJRWZKOSA-N	244.247	-1.358	0	40	BAAB	
N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C](C(=O)O)[C@H]21	1560410180	DSMCFCVWJACMMD-FPGMHGEDSA-N	234.209	-2.146	0	40	BAAB	
O=C(O)CCCNC(=O)COCCO	2060999773	GJERPGHZHYQMKS-UHFFFAOYSA-N	205.210	-1.024	0	40	BAAB	
COC(=O)[C@]1(F)C(=O)NC(=O)N[C@H]1O	1608202	JUUPPQURHPYPOI-LBNWCAIBSA-N	206.129	-1.975	0	40	BAAB	
O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1nc[nH]n1	6452786	GFUORIIMFKWXFU-UHFFFAOYSA-N	222.164	-1.566	0	40	BAAB	
O=C1N[C@H](O)CCN1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4995004	UCKYOOZPSJFJIZ-WCMLQCRESA-N	248.235	-2.841	0	40	BAAB	
CS(=O)(=O)c1n[nH]c2nc(O)[nH]c(=O)c12	5762781	SXSVIPUOKHLSNU-UHFFFAOYSA-N	230.205	-1.245	0	40	BAAB	
COc1nc2c(c(=O)n1C)n(C)c(=O)n2C	59316499	ZVQXCXPGLSBNCX-UHFFFAOYSA-N	224.220	-1.021	0	40	BAAB	in-vitro
O=c1[nH]cc(CN2CCNCC2)c(=O)[nH]1	61957877	YUCJLQSBFYHHHQ-UHFFFAOYSA-N	210.237	-1.532	0	40	BAAB	
C[C@]1(C(=O)O)O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	88465998	LCUVNMXNGSEBHT-KJZJDBPNSA-N	208.166	-2.739	0	40	BAAB	
CN1CCN(NC(=O)/C=C/C(=O)O)CC1	2086385	JEXOQMKLSSJHCO-NSCUHMNNSA-N	213.237	-1.094	0	40	BAAB	
CO[C@H]1CS(=O)(=O)C[C@@H]1NCC(=O)O	4298569	YAJFFFKVZOWLMX-WDSKDSINSA-N	223.250	-1.527	0	40	BAAB	in-vitro
Cn1c(=O)c2c(nc(C=O)n2C)n(C)c1=O	6447445	CVAVNAPWHIXWFP-UHFFFAOYSA-N	222.204	-1.217	0	40	BAAB	
CNc1c(C(=O)O)c(=O)n(C)c(=O)n1C	218707714	ROVONHFPOJPRAN-UHFFFAOYSA-N	213.193	-1.176	0	40	BAAB	
O=S1(=O)C[C@H]2[C@H](CO)[C@H](CO)[C@H]2C1	96532909	GPCYTALYDSYBEW-SOSBWXJGSA-N	206.263	-1.122	0	40	BAAB	
O=CN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	217421449	QTJNYSGPBLGLER-UHNVWZDZSA-N	220.275	-1.502	0	40	BAAB	
CC(=O)NCCCNC1CS(=O)(=O)C1	379635922	QZZYVRDXNYTPKB-UHFFFAOYSA-N	220.294	-1.101	0	40	BAAB	
OC[C@H](O)[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4403100	BIYJBQHXBNFTFX-FKYSTFKISA-N	240.208	-4.500	0	40	BAAB	
OC[C@@H](O)[C@@H]1OCO[C@@H]2COCO[C@H]12	4803176	ZETRRLXIWUWLGU-NGJRWZKOSA-N	206.194	-1.546	0	40	BAAB	
OC[C@H]1O[C@H]2NC(=S)O[C@@H]2[C@@H](O)[C@@H]1O	5411412	PZFICWFDJJJRHG-VFUOTHLCSA-N	221.234	-2.301	0	40	BAAB	
COC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O	5675134	DYHKMSXIXWXLOU-RFZPGFLSSA-N	209.223	-1.500	0	40	BAAB	
CN(C)C(=O)CN1CCN(CC(=O)O)CC1	35126919	JSCYPZRQSWFMMX-UHFFFAOYSA-N	229.280	-1.223	0	40	BAAB	
CC(=O)O[C@H]1[C@H](OC(C)=O)N(C=O)CN1C=O	242262	WBBAZMPYEDKGEU-IUCAKERBSA-N	244.203	-1.347	0	40	BAAB	
CCOC(=O)/C=c1/[nH]c(=O)/c(=C/C(=O)O)s1	3768506	DYACBTMYBPXBOE-GLIMQPGKSA-N	243.240	-1.355	0	40	BAAB	
OC[C@@H](O)[C@@H]1OCO[C@H]2COCO[C@@H]21	4803178	ZETRRLXIWUWLGU-KVPKETBZSA-N	206.194	-1.546	0	40	BAAB	
CC(C)(N)C(=O)N1CCN(CCO)CC1	40920654	NBAURTZZCOPCPC-UHFFFAOYSA-N	215.297	-1.140	0	40	BAAB	
O=CN1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21	217420975	LZGPNUZKKOYXLZ-WHFBIAKZSA-N	204.207	-1.666	0	40	BAAB	
O=[N+]([O-])O[C@H]1CO[C@H]2[C@H](O[N+](=O)[O-])CO[C@@H]12	17920779	MOYKHGMNXAOIAT-FSIIMWSLSA-N	236.136	-1.062	0	40	BAAB	
CCOC(=O)/C=C\[C@H](O)[C@H](O)[C@H](O)CO	34133773	GOPWTNCLELERNI-WVSCKACQSA-N	220.221	-1.819	0	40	BAAB	
O=C1CC[C@H](N2C[C@H](C(=O)O)CC2=O)C(=O)N1	89751075	IYHYBAHAMQVLNI-RITPCOANSA-N	240.215	-1.275	0	40	BAAB	
C[C@@H](O)C(=O)N[C@@H](CC(N)=O)C(=O)O	238418515	KKPWOCSGTDIOHE-DMTCNVIQSA-N	204.182	-2.188	0	40	BAAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCOCC1	1692901	GYXXKNZFENVEBR-UHFFFAOYSA-N	239.231	-1.605	0	40	BAAB	
O=c1[nH]cc([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4934100	ZXFPQLYUODNTFK-GBNDHIKLSA-N	244.203	-2.783	0	40	BAAB	
CC(C)C[C@@H](C(N)=O)N1CC(=O)NC(=O)C1	55107283	MKEXHWXONVDPRU-ZETCQYMHSA-N	227.264	-1.155	0	40	BAAB	
C[C@H]1CN([C@H]2C[C@H](O)[C@H](CO)O2)C(=O)NC1=O	4543570	FEYHMSUYKIMUAL-DKXJUACHSA-N	244.247	-1.358	0	40	BAAB	in-vitro
Cc1cc(CO)c(C(=O)NCCO)c(=O)[nH]1	4625566	WPXCSGJORBYREB-UHFFFAOYSA-N	226.232	-1.102	0	40	BAAB	
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O	4899494	UGTHTQWIQKEDEH-BQBZGAKWSA-N	243.263	-1.475	0	40	BAAB	
O=C(NC(CO)(CO)CO)c1ccc(O)nn1	9703621	MVBWZFWZYNXFES-UHFFFAOYSA-N	243.219	-2.372	0	40	BAAB	
N=C(N)NNS(=O)(=O)c1ccc(N)cc1	13808154	KRVIWYKEFBPEHO-UHFFFAOYSA-N	229.265	-1.055	0	40	BAAB	
NC(=O)C(NC(=O)NC1CCCC1)C(N)=O	29320733	PMAYPACTYCYMHH-UHFFFAOYSA-N	228.252	-1.433	0	40	BAAB	
C[C@@H]1CN(C(=O)Cn2cnnn2)CCO1	41910252	UBFYBYSSTPZLHS-SSDOTTSWSA-N	211.225	-1.080	0	40	BAAB	
Nc1nc(N)c2ncn([C@H]3CNC[C@@H]3O)c2n1	257342019	ZMSZORLHIIXPBL-WHFBIAKZSA-N	235.251	-1.504	0	40	BAAB	
N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C]2F)c(O)n1	1560407529	PROVWYPKTGRTJU-FOPMIJGASA-N	244.202	-1.180	0	40	BAAB	
C[C@@H]1O[C@@H](O)[C@@](C)(O)[C@](C)(O)[C@]1(C)O	12358816	NGMYPJRGPXUELT-XDQCBXAXSA-N	206.238	-1.024	0	40	BAAB	
Cn1cc(S(=O)(=O)NCC(=O)O)cn1	32627252	BZNSBMMNELCTGC-UHFFFAOYSA-N	219.222	-1.217	0	40	BAAB	in-vitro
CO[C@@H]1O[C@H]2COCO[C@@H]2[C@@H](O)[C@H]1O	5202046	SCPZHNFZLGNUMI-YOWKYNACSA-N	206.194	-1.548	0	40	BAAB	
O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O	12504154	KTVPXOYAKDPRHY-MBMOQRBOSA-N	230.109	-2.465	0	40	BAAB	in-vivo
Cn1c(=O)c2c(N)ncnc2n(C)c1=O	39236627	QTHLHHGAZAMWKK-UHFFFAOYSA-N	207.193	-1.391	0	40	BAAB	in-vitro
NC(=O)c1cncn1[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	5545217	CSACQGNJGKANPQ-JAGXHNFQSA-N	243.219	-2.407	0	40	BAAB	
Cc1cc(N(CCO)CCO)nc(=O)[nH]1	13509963	LXSKTFUSTKGUSJ-UHFFFAOYSA-N	213.237	-1.131	0	40	BAAB	
O=C(O)CNC(=O)CN1C(=O)CSC1=O	15057091	RKHWAKHFMFAZSD-UHFFFAOYSA-N	232.217	-1.117	0	40	BAAB	
COC(=O)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	17466615	GNDHNWBTSVWTAA-BGPJRJDNSA-N	207.182	-2.219	0	40	BAAB	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1NCCCN1	408723381	UMZCSUKYSQPGPU-RULNZFCNSA-N	220.269	-2.641	0	40	BAAB	
CCO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1O	5063411	RBAXYQNPTNUFEZ-LQOSVEJXSA-N	208.210	-2.177	0	40	BAAB	
CNS(=O)(=O)c1cnc(O)[nH]c1=O	33327106	PKIRXZLODYGLKC-UHFFFAOYSA-N	205.195	-1.616	0	40	BAAB	in-vitro
Cn1ncnc1Cn1ccc(=O)[nH]c1=O	88583408	DMMAXNAKSQGFPW-UHFFFAOYSA-N	207.193	-1.287	0	40	BAAB	
O=c1ncccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	2047150	RPQZTTQVRYEKCR-XAMCCFCMSA-N	228.204	-2.145	0	40	BAAB	
C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)O	3902808	FOBYFMSGKFYQSX-REOHCLBHSA-N	200.154	-1.657	0	40	BAAB	
O=C(NCCO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4683169	DTMUKVUZNZJFNO-JWXFUTCRSA-N	239.224	-4.469	0	40	BAAB	in-man
CCS[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	5004072	KZXGZIMTQMOXAP-SHGPDSBTSA-N	224.278	-1.461	0	40	BAAB	
Cn1c(=O)c2[nH]c(NCCO)nc2n(C)c1=O	3118440	MPFKMHMADVNVJA-UHFFFAOYSA-N	239.235	-1.636	0	40	BAAB	
CSCC[C@H](N)C(=O)N[C@H](CO)C(=O)O	4557150	WEDDFMCSUNNZJR-NTSWFWBYSA-N	236.293	-1.372	0	40	BAAB	endogenous,in-man
CC1(C)O[C@@H]([C@@H](O)CO)[C@@H]([C@H](O)CO)O1	100750064	YCOMFYACDCWMMD-KVFPUHGPSA-N	222.237	-1.787	0	40	BAAB	
Nc1nnc([C@H](O)[C@@H](O)[C@H](O)CO)s1	308455711	BMXOGRUKYCYBGX-FLRLBIABSA-N	221.238	-2.132	0	40	BAAB	
NC(=O)Cn1nc(-n2cncn2)ccc1=O	40539761	VLERJOGVFDVUDP-UHFFFAOYSA-N	220.192	-1.691	0	40	BAAB	
CCS(=O)(=O)N1CCN([C@H](C)C(N)=O)CC1	52114788	CRMLFVGJWLUBRH-MRVPVSSYSA-N	249.336	-1.173	0	40	BAAB	
O=c1c(F)cn(CCO)c(=O)n1CCO	79006914	IMSLFZJVAPDMGY-UHFFFAOYSA-N	218.184	-1.866	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)C(=O)Oc1cccnc1	376	KJAYUZVBMKIAGE-NKWVEPMBSA-N	227.172	-1.207	0	40	BAAB	in-man
O=CNCCN[C@@H]1CS(=O)(=O)C[C@H]1O	217404539	BPWPVDPDCIDTFZ-RNFRBKRXSA-N	222.266	-2.520	0	40	BAAB	
CCOC(=O)[C@@H]1CN(C)C(=O)C(=O)N1	225793804	VNNGYCCSIPQMHR-YFKPBYRVSA-N	200.194	-1.494	0	40	BAAB	
O=C(NCCO)[C@@H](O)[C@H](O)C(=O)NCCO	2028078	RQQWYAQGRARVOV-WDSKDSINSA-N	236.224	-4.075	0	40	BAAB	
O=CN(C[C@@H](O)CO)[C@@H]1CCS(=O)(=O)C1	217402849	CXMPMCVVUBMCJM-HTQZYQBOSA-N	237.277	-2.015	0	40	BAAB	
O[C@@H]1CO[C@@H](Sc2ncc[nH]2)[C@H](O)[C@@H]1O	5545204	YURNUDNWFDWGCC-GBNDHIKLSA-N	232.261	-1.059	0	40	BAAB	
NS(=O)(=O)c1ccccc1S(N)(=O)=O	34175209	VJDZMZAZDFKMSV-UHFFFAOYSA-N	236.274	-1.019	0	40	BAAB	
C[C@H](C(N)=O)N1CCN(S(C)(=O)=O)CC1	35343861	ODISRTSVONCVCT-SSDOTTSWSA-N	235.309	-1.563	0	40	BAAB	
CN(Cc1n[nH]c(N)n1)S(C)(=O)=O	225971862	VHESMPUUIXUTTJ-UHFFFAOYSA-N	205.243	-1.222	0	40	BAAB	
NC[C@H]1OCO[C@@H]2[C@H]1OCO[C@H]2C(=O)O	1730174	AGJUGUGQHJQWBZ-XZBKPIIZSA-N	219.193	-1.487	0	40	BAAB	
CNC(=O)[C@H]1CNCCN1C(=O)COC	84211875	ZXGARUPHEXZEPB-SSDOTTSWSA-N	215.253	-1.821	0	40	BAAB	
CS(=O)(=O)N1CCOC[C@@H](C(=O)O)C1	205705920	PEBJQIBDBLDUKS-LURJTMIESA-N	223.250	-1.021	0	40	BAAB	
OC[C@@H]1O[C@@H](O)C(Cl)(Cl)[C@@H](O)[C@@H]1O	1763045	JTAACDNTQZOVKU-SKNVOMKLSA-N	233.047	-1.408	0	40	BAAB	
COCCCN[C@@H]1CS(=O)(=O)C[C@H]1O	4008993	LANSYMMLEOTWHI-HTQZYQBOSA-N	223.294	-1.230	0	40	BAAB	
CC1(C)OC[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)O1	4521616	CWNIYRGNKYHYHW-WCTZXXKLSA-N	222.237	-1.787	0	40	BAAB	in-vitro
C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O	4523272	HJCMDXDYPOUFDY-RFZPGFLSSA-N	217.225	-1.832	0	40	BAAB	endogenous,in-man
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CO)C(N)=O	4764181	FOOUZXADKLFCKC-DSYKOEDSSA-N	217.269	-1.678	0	40	BAAB	
Cc1cc(=O)n(CCO)c(=O)n1CCO	3921347	AAAPIPDCURLSDL-UHFFFAOYSA-N	214.221	-1.697	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)n(C)c21	1631157	JULUETWJCBTRCX-UHFFFAOYSA-N	224.176	-2.386	0	40	BAAB	
CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@@H](O)[C@H]1O	4721257	OWCIMOLLDRPCDP-WUNNTHRKSA-N	236.220	-1.997	0	40	BAAB	
O=C1CC[C@@H](O)N1CN1C(=O)CC[C@H]1O	1613040	GXGZFNGGOBBHFN-HTRCEHHLSA-N	214.221	-1.175	0	40	BAAB	
CO[C@@]1(CO)C(=O)N(C)CC(=O)N1C	5553612	LBIXBLCZGJUKMK-QMMMGPOBSA-N	202.210	-1.748	0	40	BAAB	
O=C1N[C@H]2C[C@](CO)(O1)[C@@H](O)[C@@H](O)[C@@H]2O	169748369	FTAQFNFNHWVZOF-YMPULBMMSA-N	219.193	-2.688	0	40	BAAB	
CCN1C(=O)N(CC)[C@@H]2NS(=O)(=O)N[C@H]21	1408272	UPJYOTWLCIPDPJ-WDSKDSINSA-N	234.281	-1.146	0	40	BAAB	
CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	13513054	KRABAWXNIPSDEF-FHNUBNKASA-N	249.263	-2.033	0	40	BAAB	
C[C@@H](O)CNC(=O)C(=O)NC[C@@H]1CCCO1	2482511	KEPOLSSTMLBLRT-SFYZADRCSA-N	230.264	-1.221	0	40	BAAB	
C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	2556600	FAQVCWVVIYYWRR-WHFBIAKZSA-N	217.225	-1.832	0	40	BAAB	endogenous,in-man
CN1C(=O)N(C)[C@H]2NC(=S)NN[C@H]21	4190145	WSVWXILNLFZWRU-DMTCNVIQSA-N	201.255	-1.382	0	40	BAAB	
O=C(O)[C@H]1COCCN1C(=O)[C@@H]1COCCO1	88375803	ZTVKBUHHVGWMDI-SFYZADRCSA-N	245.231	-1.286	0	40	BAAB	
CN(C)c1nc(N)nc(Cc2nnn[nH]2)n1	95180228	WTWKCMTZCCMIQY-UHFFFAOYSA-N	221.228	-1.376	0	40	BAAB	
CCS(=O)(=O)N1CCN(C(=O)CO)CC1	95451503	NLFQUIBUIGZYER-UHFFFAOYSA-N	236.293	-1.527	0	40	BAAB	
Cn1cc(S(=O)(=O)NN)c(=O)n(C)c1=O	19267409	BRUOEKJVVRPSJG-UHFFFAOYSA-N	234.237	-2.764	0	40	BAAB	in-vitro
NC[C@@H](O)COCCOC[C@H](O)CN	147370037	OFFUSBBVHYQXSX-HTQZYQBOSA-N	208.258	-2.341	0	40	BAAB	
Nc1cc(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cn1	1715857	MCZZSXJFGWDUTO-WATHFIQWSA-N	227.220	-1.534	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@H]2OC(=O)N[C@@H]2[C@H]1O	5124769	PHEHAGYNWNUZEB-CJZRUXIPSA-N	219.193	-1.812	0	40	BAAB	
C[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	8577164	SITWEMZOJNKJCH-RITPCOANSA-N	245.283	-1.834	0	40	BAAB	endogenous,in-man
O=S1(=O)C[C@@H](O)[C@H](N2CCNCC2)C1	37692542	XEBUDYROHUQOQH-HTQZYQBOSA-N	220.294	-1.951	0	40	BAAB	in-vitro
O=C(O)/C=C\C(=O)N[C@@H]1CCS(=O)(=O)C1	100847092	VOYVSADGIRQSIM-KERABAKMSA-N	233.245	-1.070	0	40	BAAB	
O=C(O)CN/C=c1\sc2ncnn2c1=O	256027972	MGWNVXRABOVCML-RJRFIUFISA-N	226.217	-1.718	0	40	BAAB	
Cc1n[nH]c(=O)nc1N1CCN(CCO)CC1	19912527	PLRXCRDKIARJPN-UHFFFAOYSA-N	239.279	-1.412	0	40	BAAB	
O=c1[nH]c(=O)c2c(ncn2C[C@H](O)CO)[nH]1	3882071	ZDSBUKLMBYLILE-BYPYZUCNSA-N	226.192	-2.234	0	40	BAAB	biogenic
CNC(=O)NC(P(=O)(O)O)P(=O)(O)O	24978669	BIVVIPSBXANUSE-UHFFFAOYSA-N	248.068	-1.446	0	40	BAAB	
CN1CCO[C@H]2CN(Cc3n[nH]c(=O)[nH]3)C[C@@H]21	92619165	FIUNAUVGSNWGQV-YUMQZZPRSA-N	239.279	-1.387	0	40	BAAB	
CNC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	6792408	NMLJYAXJYSFZFG-CJZRUXIPSA-N	236.224	-3.285	0	40	BAAB	
CS(=O)(=O)N[C@H](CC(N)=O)C(=O)O	21953516	NMVBRLONLDQMGV-GSVOUGTGSA-N	210.211	-2.136	0	40	BAAB	
CCOC(=O)c1c(N)n(C)c(=O)n(C)c1=O	44787389	LMAFCIVLRRONTK-UHFFFAOYSA-N	227.220	-1.157	0	40	BAAB	
NC(=O)c1n[nH]c([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	5502323	UZAZHIXEGDBPKD-SKNVOMKLSA-N	244.207	-2.942	0	40	BAAB	
OC[C@H]1COC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	5725696	QFYRVZVIXFMWPS-WCMLQCRESA-N	208.210	-2.931	0	40	BAAB	
NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	8583964	CQOVPNPJLQNMDC-SSDOTTSWSA-N	226.236	-1.130	0	40	BAAB	biogenic,world
O=C(O)CCC(=O)NCCNC(=O)CC(=O)O	1703837	XVAVPDRIYQXXSO-UHFFFAOYSA-N	246.219	-1.442	0	40	BAAB	
CN1CCN(NC(=O)C(=O)NC2CC2)CC1	8737478	RCUOWQWKDMQHSJ-UHFFFAOYSA-N	226.280	-1.456	0	40	BAAB	
CC1(C)[C@@H](C(N)=O)C(=O)NC(=O)[C@H]1C(N)=O	17064184	SHXQWETUEFEWRK-ZXZARUISSA-N	227.220	-2.128	0	40	BAAB	
CS(=O)(=O)N1CCOC[C@H]1C(=O)O	77010890	HVEKNNWGSVDNJI-YFKPBYRVSA-N	209.223	-1.269	0	40	BAAB	
N[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O	77264946	CGADBKNPQUQOIP-HLTSFMKQSA-N	245.279	-1.885	0	40	BAAB	biogenic,in-vitro
CO[C@@H]1CS(=O)(=O)C[C@@H]1NCC(=O)O	3123997	YAJFFFKVZOWLMX-NTSWFWBYSA-N	223.250	-1.527	0	40	BAAB	in-vitro
O=c1[nH]c(=O)c2nnn(C[C@H]3CCCO3)c2[nH]1	72221072	PZXVBKIZNYOELZ-RXMQYKEDSA-N	237.219	-1.013	0	40	BAAB	
CS(=O)(=O)c1ccc2nnc(CN)n2n1	1772718120	PJSPUYCUEIZFRA-UHFFFAOYSA-N	227.249	-1.014	0	40	BAAB	
CN1C(=O)N(C)[C@@H](NC(N)=O)[C@@H]1NC(N)=O	4728715	IJYVJWCIRNATST-QWWZWVQMSA-N	230.228	-2.028	0	40	BAAB	
Nc1[nH]c(=O)[nH]c(=O)c1S(N)(=O)=O	4758234	ILEUHKVCYKCBJH-UHFFFAOYSA-N	206.183	-2.707	0	40	BAAB	
C[C@H](C(=O)NC1COC1)N1C[C@H](N)CCC1=O	217542248	FTJTZVWEXYCGAT-HTQZYQBOSA-N	241.291	-1.160	0	40	BAAB	
Cc1c(CCC(N)=O)c(=O)n(C)c(=O)n1C	3844372	XVBIUXCFSSYHDX-UHFFFAOYSA-N	225.248	-1.190	0	40	BAAB	biogenic
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@H]1O	3865777	STVZCHIOQLIKAY-RFZPGFLSSA-N	209.223	-2.182	0	40	BAAB	in-vitro
O=C(O)[C@H]1COCCN1C(=O)Cn1cnnn1	88375391	LZPFUYNSVSODBO-ZCFIWIBFSA-N	241.207	-2.015	0	40	BAAB	
Cn1nnnc1CCOCCc1nnnn1C	2227422	XBGZBDNMQKQQNS-UHFFFAOYSA-N	238.255	-1.465	0	40	BAAB	
OC[C@@H](O)[C@H](O)[C@@H](O)Cc1ccc(O)cc1O	5374453	MAYSEKQVVLMVAC-HBNTYKKESA-N	244.243	-1.285	0	40	BAAB	
CNC(=O)[C@@H]1CCCN1C(=O)C(=O)O	42397800	ZNEVCNKTOROOFV-YFKPBYRVSA-N	200.194	-1.192	0	40	BAAB	
CN1CCO[C@@H](Cn2nnc(C(N)=O)c2N)C1	72233436	DIJIGWSHIWJPGR-ZCFIWIBFSA-N	240.267	-1.710	0	40	BAAB	
O=C(O)[C@@H]1[C@@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]21	110771227	IFJAZPAUUQXABX-ZTYPAOSTSA-N	220.246	-1.030	0	40	BAAB	
Nc1ncnc2c1ncn2[C@@H](N)C(=O)O	6277173	DDYHJWQIVFWXCX-RXMQYKEDSA-N	208.181	-1.050	0	40	BAAB	
COC(=O)CN[C@H]1CCS(=O)(=O)C1	34781452	XRRWBSKHZINSPD-LURJTMIESA-N	207.251	-1.064	0	40	BAAB	in-vitro
C[C@]1(O)[C@](C)(O)[C@H](CO)O[C@@H](O)[C@]1(C)O	43509321	GPTAERRRMVIOFP-ABRLLLAPSA-N	222.237	-2.051	0	40	BAAB	
CO[C@@H]1O[C@@H](CO)[C@H]2OC(=O)N[C@@H]2[C@H]1O	5124770	PHEHAGYNWNUZEB-CQOGJGKDSA-N	219.193	-1.812	0	40	BAAB	
COCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1	85468593	FLFJLFDSNOHZLG-BWZBUEFSSA-N	203.238	-1.119	0	40	BAAB	
CC(CC(=O)NC(N)=O)(NC(N)=O)NC(N)=O	5217776	OOFSSBJAQIMJHY-UHFFFAOYSA-N	246.227	-2.376	0	40	BAAB	
C=CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	44135598	XJNKZTHFPGIJNS-VCQFTWBDSA-N	220.221	-2.011	0	40	BAAB	
O=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]12	389497	UUGITDASWNOAGG-APTPUMFKSA-N	226.188	-1.745	0	40	BAAB	
O=C1NC(=O)[C@]2(O)NC(=O)N[C@]2(O)N1	1698416	JGTIMIQIADGGCL-RFZPGFLSSA-N	202.126	-3.527	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(NCCO)nc21	1858420	FVLZCRQLNHNHCG-UHFFFAOYSA-N	225.208	-1.646	0	40	BAAB	
Cn1c(=O)c2c(O)cc(=O)[nH]c2n(C)c1=O	18152485	CGXDXPOTZXCKEV-UHFFFAOYSA-N	223.188	-1.369	0	40	BAAB	
CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	77292438	CHAHFVCHPSPXOE-JAJWTYFOSA-N	224.278	-1.461	0	40	BAAB	in-vitro
O=C(O)C1=NO[C@@H]2CS(=O)(=O)C[C@H]12	96532880	OFQTVRVEZKDMKD-IUYQGCFVSA-N	205.191	-1.130	0	40	BAAB	
O=C1NC(=O)[C@@H]2C3C=CC([C@@H]12)[C@H]1C(=O)NC(=O)[C@H]31	17141506	QTZADOOBSBOMLI-MPFSFXOMSA-N	246.222	-1.420	0	40	BAAB	
OCCNc1nc2nonc2nc1NCCO	3158777	CALLQUFQJBJHFQ-UHFFFAOYSA-N	240.223	-1.179	0	40	BAAB	
CN1C(=O)N(C)[C@@H]2NNC(=S)N[C@H]21	4190148	WSVWXILNLFZWRU-IMJSIDKUSA-N	201.255	-1.382	0	40	BAAB	
O=CN[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4531042	FVMMQJUBNMOPPR-PAMBMQIZSA-N	207.182	-3.468	0	40	BAAB	
O=C(NC(CO)(CO)CO)c1ncn[nH]1	5605236	UZOCXGYONINMJI-UHFFFAOYSA-N	216.197	-2.750	0	40	BAAB	
Cn1cnc(NC(N)=O)c1S(N)(=O)=O	1670434	FJFUYLNDEBQFLZ-UHFFFAOYSA-N	219.226	-1.442	0	40	BAAB	
COCCN1CC(C(=O)OC)=C(N)C1=O	35170765	QXOMFGXKDUQOMV-UHFFFAOYSA-N	214.221	-1.139	0	40	BAAB	
O=c1[nH]c(O)nnc1[C@@H](O)[C@@H](O)[C@H](O)CO	35193493	IRHVDTOBGAGTEF-UCZIYFJWSA-N	233.180	-3.382	0	40	BAAB	
O=c1[nH]c(O)nnc1[C@@H](O)[C@H](O)[C@@H](O)CO	35193494	IRHVDTOBGAGTEF-PGIPBFRLSA-N	233.180	-3.382	0	40	BAAB	
NC(=O)C(C(N)=O)[C@H]1CCS(=O)(=O)C1	4017415	CDFRCKQCUOMKER-BYPYZUCNSA-N	220.250	-1.992	0	40	BAAB	
NC[C@@H]1OCO[C@@H]2[C@H]1OCO[C@H]2C(=O)O	5201819	AGJUGUGQHJQWBZ-VWDOSNQTSA-N	219.193	-1.487	0	40	BAAB	
O=C(NC[C@H]1COCCO1)c1c[nH]nn1	88346543	ZEPXQAAAVKQYHQ-LURJTMIESA-N	212.209	-1.050	0	40	BAAB	
O=C1O[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H]1O	4403143	NUYDBDGECBIUPJ-HMSOCMLXSA-N	238.192	-4.291	0	40	BAAB	in-vitro
O=C1N[C@@H](O)CCN1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4995008	UCKYOOZPSJFJIZ-TVNFTVLESA-N	248.235	-2.841	0	40	BAAB	
OC[C@@H]1COC[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	5725724	QFYRVZVIXFMWPS-CBQIKETKSA-N	208.210	-2.931	0	40	BAAB	
O=C([C@@H]1CCCN1)N1CCN(CCO)CC1	35187949	WZVAVPBLIQHLPK-JTQLQIEISA-N	227.308	-1.125	0	40	BAAB	
O=C1NC(=O)N(CCn2ccnc2)C1=O	42542507	LXKXWMGJOIDAGQ-UHFFFAOYSA-N	208.177	-1.039	0	40	BAAB	in-vitro
O=c1[nH]c(=O)n(C[C@H](O)CO)cc1F	33903	FBNJHKVGAPQGSH-BYPYZUCNSA-N	204.157	-1.971	0	40	BAAB	
Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	967756	NMUSYJAQQFHJEW-BXKVDMCESA-N	244.207	-3.168	0	40	BAAB	
C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC1=O	4899707	KWWFDFUTSPWSFY-FSPLSTOPSA-N	208.221	-1.045	0	40	BAAB	in-vitro
O=c1cc(O)cnn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	6494945	PZGDFRVEIQKOKB-VHKYIWFCSA-N	244.203	-2.440	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	18042331	DRDSDQVQSRICML-FLMNKLAKSA-N	242.224	-4.864	0	40	BAAB	endogenous,in-man
NC(=O)C(NC(=O)C[C@@H]1C=CCC1)C(N)=O	24839338	KMEOJJZGOFWWBE-ZCFIWIBFSA-N	225.248	-1.202	0	40	BAAB	
CC(C)NC(=O)Cn1nnc(C(N)=O)c1N	48622867	OTFURZJNCACWRS-UHFFFAOYSA-N	226.240	-1.516	0	40	BAAB	
CCS(=O)(=O)c1n[nH]c(=O)[nH]c1=O	1065733	HAVLSXSJQAKKEX-UHFFFAOYSA-N	205.195	-1.748	0	40	BAAB	
CC[C@@H](N)C(=O)N[C@@H](C(=O)O)[C@@H](C)O	4761958	NBEVEIBTTXZBJC-HSUXUTPPSA-N	204.226	-1.326	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H]3CO[C@@H]2[C@@H]3O)cc1F	5759102	HDJXIAVWVQQMLN-LENIQADQSA-N	244.178	-1.667	0	40	BAAB	
O=C(O)[C@@H]1CCCN(C(=O)Cn2cnnn2)C1	19470858	VIWPKNIZUSBGAG-SSDOTTSWSA-N	239.235	-1.004	0	40	BAAB	
Nc1nc(N[N+](=O)c2n[nH]c(N)n2)n[nH]1	198708136	MFKNYILKYPHOQJ-UHFFFAOYSA-N	211.169	-1.475	0	40	BAAB	
CN1C(=O)N(C)C2=NNC=N[C@]2(O)C1=O	2140710	PFKYMKKJQQXSGH-SSDOTTSWSA-N	211.181	-1.856	0	40	BAAB	biogenic
C[C@H]1OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1	4915577	VZPBLPQAMPVTFO-JMHNFOGYSA-N	206.194	-1.813	0	40	BAAB	
N[C@H](C(=O)O)[C@](N)(CC(=O)O)C(=O)O	19366729	LOOXCFGXUBKZII-AWFVSMACSA-N	206.154	-2.345	0	40	BAAB	
Nc1ncnc2c1ncn2[C@@H]1CNC[C@H]1O	35241929	KDRLJQRISJDRKH-PHDIDXHHSA-N	220.236	-1.086	0	40	BAAB	
N=C(N)N(CC(=O)O)CP(=O)(O)O	66339601	ANHXJQGWAVJYPQ-UHFFFAOYSA-N	211.114	-1.598	0	40	BAAB	
O=C(O)[C@H]1O[C@H](C(=O)O)[C@@H](C(=O)O)[C@@H]1C(=O)O	2563982	UFOIOXZLTXNHQH-LDHWTSMMSA-N	248.143	-1.675	0	40	BAAB	
O=[N+]([O-])OC[C@@H](O)[C@H](O)CO[N+](=O)[O-]	5131967	UZNJAWZXHHGSAB-QWWZWVQMSA-N	212.114	-1.875	0	40	BAAB	
O[C@H]1CN(C[C@H](O)C(F)(F)F)C[C@H]1O	86331749	GHKKAIGZDLJUKX-JKUQZMGJSA-N	215.171	-1.053	0	40	BAAB	
O=CN(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O	217402420	NGJSEHARCACDMB-RQJHMYQMSA-N	223.250	-2.405	0	40	BAAB	
NCC(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	4879758	AULACEUJTNTLSY-LURJTMIESA-N	211.225	-2.119	0	40	BAAB	
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1nc[nH]n1	6861655	XYYNFQYJXHBQFI-UHFFFAOYSA-N	222.164	-1.566	0	40	BAAB	
O=S1(=O)C[C@@H](N2CC2)[C@@H](N2CC2)C1	23471669	MRQVMRKRKXVZAX-OCAPTIKFSA-N	202.279	-1.217	0	40	BAAB	
Nc1nnc2n1-c1nnc(N)n1-c1nnc(N)n1-2	3159917	LRIDSPCVNJWONC-UHFFFAOYSA-N	246.198	-2.511	0	40	BAAB	
OC[C@H](O)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4726903	BGWQRWREUZVRGI-IEMWZLDZSA-N	210.182	-3.861	0	40	BAAB	in-man,metabolite
COCCNCc1c(O)nc(=O)n(C)c1N	1554503056	CAGOYKILRSDKOF-UHFFFAOYSA-N	228.252	-1.196	0	40	BAAB	
Cn1c(=O)c2nnc(O)nc2n(C)c1=O	17283847	MMOSHKRLQYNTDY-UHFFFAOYSA-N	209.165	-1.872	0	40	BAAB	
OC[C@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO	17952732	OXQKEKGBFMQTML-RYRJNEICSA-N	212.198	-4.225	0	40	BAAB	in-man
O=C(O)CC[C@@H]1NC(=O)N(CCO)C1=O	255187232	CDJLBVVNNMZHJM-YFKPBYRVSA-N	216.193	-1.236	0	40	BAAB	
Cc1cn(CC(=O)NCCCO)c(=O)[nH]c1=O	1638993	SRCCWGPWAOPVPM-UHFFFAOYSA-N	241.247	-1.656	0	40	BAAB	
O=C(O)CNC(=O)N[C@H]1CCS(=O)(=O)C1	3865792	PRLDEUJATMYYNY-YFKPBYRVSA-N	236.249	-1.443	0	40	BAAB	
CO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@H]1O	4353163	GJUAFBSAJCBGRU-SNZVZIACSA-N	224.209	-3.206	0	40	BAAB	
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	4403326	GGWZPCSVNVCONW-URLGYRAOSA-N	210.182	-3.105	0	40	BAAB	endogenous,in-vitro
C[C@@H](N)C(=O)N1CCS(=O)(=O)CC1	36162670	GEYMYRRKAWOGSJ-ZCFIWIBFSA-N	206.267	-1.409	0	40	BAAB	in-vitro
COCCn1c(=O)cc(C(=O)O)[nH]c1=O	222647429	WKFHCHCDUWKHTC-UHFFFAOYSA-N	214.177	-1.119	0	40	BAAB	
Cc1cn([C@H]2O[C@@H](CO)[C@H]3O[C@@H]23)c(=O)nc1O	584578376	AXBTVCCVDAUCIY-SZACMFPPSA-N	240.215	-1.086	0	40	BAAB	
O=C(c1cc(=O)[nH]c(=O)[nH]1)N(CCO)CCO	1681570	RXHUOFJJWMSKKO-UHFFFAOYSA-N	243.219	-2.510	0	40	BAAB	
NC(=O)c1ccc[n+](Cc2c[nH]c(=O)[nH]c2=O)c1	1692430	WZVIQXNMLUICLC-UHFFFAOYSA-O	247.234	-1.502	0	40	BAAB	
OC[C@@H](O)[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4403099	BIYJBQHXBNFTFX-LXZNWISVSA-N	240.208	-4.500	0	40	BAAB	
C[C@@H]1O[C@](O)(CO)[C@](C)(O)[C@@](C)(O)[C@]1(C)O	12358950	ISFYTYMNJOWRCW-SQXHDICFSA-N	236.264	-1.661	0	40	BAAB	
O=C(O)[C@H]1COCCN1C(=O)[C@H]1COCCO1	88375807	ZTVKBUHHVGWMDI-HTQZYQBOSA-N	245.231	-1.286	0	40	BAAB	
NC(=O)C(=O)NC[C@]1(OCCO)CCSC1	1565523677	XEEVEEGIQKCRKP-SECBINFHSA-N	248.304	-1.528	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n2CCNN1	39709	NZVFTOMQFWXYEL-UHFFFAOYSA-N	222.208	-1.647	0	40	BAAB	
Cc1[nH]c(=O)[nH]c(=O)c1NS(C)(=O)=O	3667987	SRLHTUPQSXMMQW-UHFFFAOYSA-N	219.222	-1.257	0	40	BAAB	
Nc1nc(=O)n(C[C@@H](O)CCO)cc1F	5567081	DKIDPIBDGSQSHK-YFKPBYRVSA-N	217.200	-1.292	0	40	BAAB	
Cn1cc(C(=O)NC[C@](C)(O)CO)cn1	85252249	HSJLUNHALYIOFU-VIFPVBQESA-N	213.237	-1.107	0	40	BAAB	
COCC(=O)N1CCO[C@@H]2CNC[C@@H]21	96054467	YUHVTSSYTBYUAJ-JGVFFNPUSA-N	200.238	-1.168	0	40	BAAB	
CNC(=O)N1CC(=O)NC[C@@]12CCNC2	96238282	SWEQQPLEKKBEEU-VIFPVBQESA-N	212.253	-1.510	0	40	BAAB	
C[C@H]1CN(C(=O)CN2CCNCC2=O)CCO1	521373457	WPAMNOQZQOLTEB-VIFPVBQESA-N	241.291	-1.335	0	40	BAAB	
Cc1cc(=O)n2nc(C)c(=O)n(N)c2n1	480582	JZSUXJMBHMEQRM-UHFFFAOYSA-N	207.193	-1.418	0	40	BAAB	
COC(=O)[C@@H]1OCO[C@@H]2[C@H](CO)OCO[C@H]12	5063374	KKDYZKUSFKSGCK-FKSUSPILSA-N	234.204	-1.365	0	40	BAAB	
N[C@@H](CNCCCC[C@@H](N)C(=O)O)C(=O)O	19364679	IMSOBGJSYSFTKG-RQJHMYQMSA-N	233.268	-1.430	0	40	BAAB	endogenous,in-man
CCOCC(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1	257213887	CJNGOJCVOXBNHJ-RKDXNWHRSA-N	230.264	-1.269	0	40	BAAB	
COC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1OC	4831422	PCFSZBHNMOUVLB-QQGCVABSSA-N	208.210	-1.913	0	40	BAAB	
O=C1NC(=O)[C@@]2(O)NC(=O)N[C@@]2(O)N1	1698415	JGTIMIQIADGGCL-WHFBIAKZSA-N	202.126	-3.527	0	40	BAAB	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	4403330	GGWZPCSVNVCONW-PQMKYFCFSA-N	210.182	-3.105	0	40	BAAB	endogenous,in-vitro
CN(C)CC(=O)NCCNC(=O)CN(C)C	5197896	ROWOBXIXNOEFEA-UHFFFAOYSA-N	230.312	-1.658	0	40	BAAB	
COCCN[C@H]1CS(=O)(=O)C[C@H]1O	19789708	MCKNDMCUGIAFNF-NKWVEPMBSA-N	209.267	-1.620	0	40	BAAB	in-vitro
CN1CCN(CCN2CCNCC2)S1(=O)=O	82667112	KNFGSGYIIUJRKF-UHFFFAOYSA-N	248.352	-1.616	0	40	BAAB	
Cc1nn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	1596424	LXHOFEUVCQUXRZ-LYFYHCNISA-N	243.219	-2.119	0	40	BAAB	
CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O	2522617	MLTRLIITQPXHBJ-BQBZGAKWSA-N	245.279	-1.195	0	40	BAAB	endogenous,in-man
N=C(N)NN[C@@H]1NC(=O)N[C@@H]1NNC(=N)N	8856523	DOGKIXUYXHPGQM-XIXRPRMCSA-N	230.236	-4.073	0	40	BAAB	
C[C@@H]1CN(C)CCN1CC(=O)NC(N)=O	89938932	SAYSCSORRLMMPL-SSDOTTSWSA-N	214.269	-1.183	0	40	BAAB	
N[C@@H]1CC[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O	257261138	LFWAIKUBNOPZNA-SQEXRHODSA-N	241.247	-1.667	0	40	BAAB	
O=C1NCCCN1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5121078	RUEVGIQZRMULBN-OSMVPFSASA-N	232.236	-2.159	0	40	BAAB	
Cc1cn([C@@H]2O[C@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]c1=O	6521407	AXBTVCCVDAUCIY-UTSKPXGSSA-N	240.215	-1.498	0	40	BAAB	
O=c1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c(=O)[nH]1	34268369	FVBOTRDLABQYMI-PXBUCIJWSA-N	246.194	-1.875	0	40	BAAB	
O=CN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	217403689	SYGUBWLWNRBVON-BDAKNGLRSA-N	248.304	-1.770	0	40	BAAB	
CCOC(CNC(=O)C(N)=O)OCC	2564943	YRIYZGZQEDRIRG-UHFFFAOYSA-N	204.226	-1.013	0	40	BAAB	
C[C@@H](CO)NC(=O)CN1CCC(N)CC1	86206174	AZDNEPQHIYEQQK-QMMMGPOBSA-N	215.297	-1.094	0	40	BAAB	
COC(=O)[C@@H](N)Cc1c[nH]c(S(C)(=O)=O)n1	167418751	WIKJQWHIQWQFRV-LURJTMIESA-N	247.276	-1.144	0	40	BAAB	
COC(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	100005182	KPHIBLNUVRGOGU-LMVFSUKVSA-N	208.166	-3.197	0	40	BAAB	
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)O	1541834	XGDCYUQSFDQISZ-BQBZGAKWSA-N	218.253	-1.079	0	40	BAAB	endogenous,in-man
O=C(O)C(=O)NCCC1CS(=O)(=O)C1	393667705	OAHOMWMVGIVWNY-UHFFFAOYSA-N	221.234	-1.378	0	40	BAAB	
O=C1NC(=O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=C1F	2049251941	UIKZBIJSYBFSLP-ZCIQCHDPSA-N	247.178	-2.652	0	40	BAAB	
COCC(=O)N[C@@H]1CN(C2COC2)C[C@H]1O	1615120250	JMCHPJWLJGQMEI-RKDXNWHRSA-N	230.264	-1.807	0	40	BAAB	
N[C@H](CO)C(=O)NCCS(=O)(=O)O	1611164	ISKOYFCZVOYDNK-SCSAIBSYSA-N	212.227	-2.690	0	40	BAAB	
OC[C@@H](O)[C@@H]1OCO[C@@H]([C@H](O)CO)C1O	4403242	ZQQVXOCXYXTYRF-KYNKHSRBSA-N	224.209	-3.205	0	40	BAAB	
C[C@H](O)C(=O)N(C)CC(=O)O[C@H](C)C(=O)O	309366800	PCGBPEDJZIHYIQ-NTSWFWBYSA-N	233.220	-1.158	0	40	BAAB	
CC[C@H](CN)C(=O)NC1CS(=O)(=O)C1	380202051	DGTLHNABVJMUCU-ZCFIWIBFSA-N	220.294	-1.116	0	40	BAAB	
CCO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O	5063409	RBAXYQNPTNUFEZ-OMKQZNDVSA-N	208.210	-2.177	0	40	BAAB	
COCCn1c(=O)[nH]cc(C(=O)O)c1=O	78401778	JNBVEFBQTHJYPT-UHFFFAOYSA-N	214.177	-1.119	0	40	BAAB	
O=C([C@@H]1COCCN1)N1CCN(CCO)CC1	88357952	DMHUVTCOISOYJQ-JTQLQIEISA-N	243.307	-1.889	0	40	BAAB	
NC(=O)[C@]1(O)O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	247713223	LLQMYEACSUUINB-ORRMXUGYSA-N	209.154	-4.408	0	40	BAAB	
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	1888747	JSIQVRIXMINMTA-ZDLURKLDSA-N	248.235	-1.871	0	40	BAAB	endogenous,in-vitro
O=c1cnn([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4160024	JBPNKDXGFWRDOM-XYXSHXKPSA-N	245.191	-3.457	0	40	BAAB	
CN1C(=O)[C@@H]2[C@H](N=CN2CCCO)N(C)C1=O	20470428	PJKXZFSJQOSIMO-JGVFFNPUSA-N	240.263	-1.069	0	40	BAAB	
Cn1c(=O)c2c(=O)cc[nH]c2n(C)c1=O	26421499	GDUBTDUSGDABQN-UHFFFAOYSA-N	207.189	-1.075	0	40	BAAB	
CNC(=O)[C@H]1CCCN1C(=O)C(=O)O	42397803	ZNEVCNKTOROOFV-RXMQYKEDSA-N	200.194	-1.192	0	40	BAAB	
O=C(O)[C@H]1CCCN1C(=O)c1nnn[nH]1	87440075	UOCZJUXPUVDMDU-SCSAIBSYSA-N	211.181	-1.111	0	40	BAAB	
Nc1ncc(CN[C@H](CO)C(=O)O)cn1	218765516	XPMCKGGIJIFHQG-ZCFIWIBFSA-N	212.209	-1.406	0	40	BAAB	
C[C@@H](O)CNC(=O)C(=O)NC[C@H]1CCCO1	2482508	KEPOLSSTMLBLRT-HTQZYQBOSA-N	230.264	-1.221	0	40	BAAB	
Cn1ccnc1CN[C@H]1CC(=O)NC1=O	70853104	JGZJSSKSDZRDTO-LURJTMIESA-N	208.221	-1.075	0	40	BAAB	
CCNC(=O)C(=O)NCCCN1CCOCC1	23973087	SYTGOUNCHQMGRF-UHFFFAOYSA-N	243.307	-1.039	0	40	BAAB	
C[C@@H](NC(=O)[C@@H]1CNC(=O)N1)c1nncn1C	89913906	ABEIXTGQPSILFH-RITPCOANSA-N	238.251	-1.326	0	40	BAAB	
Cn1c(=O)c2[nH]c(=O)n(C)c2n(C)c1=O	1593013	CWENCZHQIWXCCA-UHFFFAOYSA-N	210.193	-1.736	0	40	BAAB	endogenous,in-man
CO[C@H]1OC[C@H](NC(C)=O)[C@@H](O)[C@H]1O	4896639	BVVUVQCIXLDESL-OSMVPFSASA-N	205.210	-1.784	0	40	BAAB	
C[C@H](OC(=O)CNC(=O)[C@@H](C)O)C(=O)O	238417477	WESDLHZPQMLVPM-UHNVWZDZSA-N	219.193	-1.500	0	40	BAAB	
CC(=O)N1CCN[C@@H](C(=O)N2CCOCC2)C1	2037835056	UOLJPAMTWRJKAM-SNVBAGLBSA-N	241.291	-1.335	0	40	BAAB	
O=C1[C@H](CO)[C@@H](CO)[C@H](CO)[C@@H]1CO	4416206	RVZLQYRTGYZWOJ-DKXJUACHSA-N	204.222	-1.997	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCS1	239402716	RCHUVONGFCEQNK-QYYLWSOASA-N	239.293	-2.915	0	40	BAAB	
NC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	245231474	DCWKHUVWCUFCFS-QBFJYBIGSA-N	222.197	-3.545	0	40	BAAB	
O=S1(=O)CCN(N2CCOCC2)CC1	19168868	KJYKATCQQSQHEC-UHFFFAOYSA-N	220.294	-1.036	0	40	BAAB	
O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	28769330	NVRAAJMSMZQKRW-OOJXKGFFSA-N	230.220	-2.036	0	40	BAAB	
O=S1(=O)C[C@@H]2[C@@H](C1)[C@H](CO)[C@H]2CO	217451745	GPCYTALYDSYBEW-NGJRWZKOSA-N	206.263	-1.122	0	40	BAAB	
COCCCNC(=O)C(=O)NCCN(C)C	4705203	GCWVLXABROCHKW-UHFFFAOYSA-N	231.296	-1.183	0	40	BAAB	
COCCNC(=O)C(=O)NCCN(C)C	4705213	SQAZEUNBBZQRFL-UHFFFAOYSA-N	217.269	-1.573	0	40	BAAB	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(N)=O	5047986	VTCQPUOUXCAGPD-PQMKYFCFSA-N	209.198	-3.704	0	40	BAAB	
N[C@H]1C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1	22000266	YEKVLBJYNZKBMV-LXGUWJNJSA-N	229.236	-1.722	0	40	BAAB	
CCOC(=O)Cc1c(O)[nH]c(=O)[nH]c1=O	26898885	UVINUVSNJBJBTL-UHFFFAOYSA-N	214.177	-1.126	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1NCCS1	239402717	RCHUVONGFCEQNK-WXUMCUSRSA-N	239.293	-2.915	0	40	BAAB	
Cn1c(=O)c2nnc(NN)nc2n(C)c1=O	2095024	TYKZZOGNUXTXHQ-UHFFFAOYSA-N	223.196	-2.292	0	40	BAAB	biogenic
CNC(=S)N(CCO)CCC(N)=O	5510475	TYZDPPWSNHRVSD-UHFFFAOYSA-N	205.283	-1.340	0	40	BAAB	
C[C@@H](O)[C@@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1	13815072	FNKQXYHWGSIFBK-ZMIZWQJLSA-N	241.251	-1.700	0	40	BAAB	in-vivo
O=C(OCCO)N1CCN(CCO)CC1	31624088	LJHVKVIAWDZIHO-UHFFFAOYSA-N	218.253	-1.275	0	40	BAAB	
CN(C)[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	104251178	UNIOAPGQAGSMOR-HNEXDWKRSA-N	207.226	-2.652	0	40	BAAB	
Nc1ncnc2c1ncn2C[C@@H](O)CO	370776	GSLQFBVNOFBPRJ-RXMQYKEDSA-N	209.209	-1.238	0	40	BAAB	biogenic,in-vitro
N[C@@H]1C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1	22000272	YEKVLBJYNZKBMV-FKSUSPILSA-N	229.236	-1.722	0	40	BAAB	
O=C(O)C1OCC2(CO1)COC(C(=O)O)OC2	1679355	QITPQJKWDAOVHP-UHFFFAOYSA-N	248.187	-1.112	0	40	BAAB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)NCCO	2271797	OGUPWYLMPBXJSV-UHFFFAOYSA-N	229.196	-3.021	0	40	BAAB	
O=C(NCCCO)C(=O)NCCCO	2643595	JPCJYZZUEISJGO-UHFFFAOYSA-N	204.226	-2.016	0	40	BAAB	biogenic,in-vitro
Cn1c(N)c(N2CCNCC2)c(=O)n(C)c1=O	4218576	OPTHSSHXXDHLHK-UHFFFAOYSA-N	239.279	-1.924	0	40	BAAB	
CCn1nnc(N2C[C@@H](C(N)=O)CC2=O)n1	45887908	LYISDTFEAIEZRR-YFKPBYRVSA-N	224.224	-1.469	0	40	BAAB	
COC1=C(OC)[C@H]([C@H](O)CO)OC1=O	1762925	PLFZSHMRIUGRDH-UHNVWZDZSA-N	204.178	-1.231	0	40	BAAB	biogenic
O=C1N[C@H]2[C@H](O1)O[C@@H](CO)[C@H](O)[C@@H]2O	2522198	WTSGZAWZHDZUPT-ZSNZIGRDSA-N	205.166	-2.466	0	40	BAAB	
CC[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@H]21	4593522	MFTQWNDYFASAIL-YUPRTTJUSA-N	228.208	-1.160	0	40	BAAB	
COC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)OC	5201828	WIUSDQLMESEGMW-BXKVDMCESA-N	238.192	-3.224	0	40	BAAB	
O=c1ncccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	6599341	RPQZTTQVRYEKCR-YWIQKCBGSA-N	228.204	-2.145	0	40	BAAB	
O=S(=O)(O)CCN[C@@H]1CCS(=O)(=O)C1	26468763	ZPVOXCOPZXMYEK-ZCFIWIBFSA-N	243.306	-1.349	0	40	BAAB	
COCCCNC(=O)C(=O)NCCCO	32116934	CPUZLMQSTWQOKQ-UHFFFAOYSA-N	218.253	-1.362	0	40	BAAB	
O=c1[nH]c(N2CCOCC2)nc(O)c1CCO	77011352	XJQDWVBTFXSQDY-UHFFFAOYSA-N	241.247	-1.153	0	40	BAAB	
CC[C@H](N)C(=O)NC1CS(=O)(=O)C1	306744680	YMWCDHNTBMRDMV-LURJTMIESA-N	206.267	-1.363	0	40	BAAB	
Cn1c(CO)nc2c1c(=O)[nH]c(=O)n2C	13284965	ZBVLWXKLOOBRLQ-UHFFFAOYSA-N	210.193	-1.547	0	40	BAAB	
COCC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)C1	227607153	FLFJLFDSNOHZLG-CSMHCCOUSA-N	203.238	-1.119	0	40	BAAB	
C[C@H](OC(=O)CN(C)C(=O)[C@@H](C)O)C(=O)O	309366803	PCGBPEDJZIHYIQ-RITPCOANSA-N	233.220	-1.158	0	40	BAAB	
NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4726348	HUEHJINYZAUSMK-GNFDWLABSA-N	225.197	-4.732	0	40	BAAB	
C[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)O	5273554	YIJVJUARZXCJJP-CRCLSJGQSA-N	200.194	-1.146	0	40	BAAB	
O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1CCO	169599730	ISKZEUQQPPVQNW-XUTVFYLZSA-N	209.201	-1.083	0	40	BAAB	
CN(C)Cc1nnnn1CCS(C)(=O)=O	217756058	ZDGOMXVXSLTESM-UHFFFAOYSA-N	233.297	-1.221	0	40	BAAB	
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	1532740	DSLZVSRJTYRBFB-MMPJQOAZSA-N	210.138	-3.401	0	40	BAAB	endogenous,in-man
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	22062442	ZEVOCXOZYFLVKN-ZTKNNBQKSA-N	235.236	-2.424	0	40	BAAB	biogenic
O=S1(=O)C[C@H](O)[C@@H](N2CCNCC2)C1	37692541	XEBUDYROHUQOQH-YUMQZZPRSA-N	220.294	-1.951	0	40	BAAB	in-vitro
CS(=O)(=O)N1CCNC[C@@H](C(N)=O)C1	72344420	MOZVNFDKJYGFHY-ZCFIWIBFSA-N	221.282	-2.047	0	40	BAAB	
O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@H](CO)O[C@H]12	12958864	UUGITDASWNOAGG-VXUIKNBNSA-N	226.188	-1.745	0	40	BAAB	
Cn1c(=O)c2c(ncn2C)n(CCO)c1=O	13212543	IXMHBGPZAMEMMF-UHFFFAOYSA-N	224.220	-1.574	0	40	BAAB	
COCC(=O)N[C@H](C)C(=O)N1CCN(C)CC1	48333413	ZXOVIGCNHMCZRL-SECBINFHSA-N	243.307	-1.089	0	40	BAAB	
CN1CCN(C(=O)CO)C[C@@H]1C(N)=O	257342460	ZORZJMVTOXPEIM-ZCFIWIBFSA-N	201.226	-2.393	0	40	BAAB	
CN1C(=O)N(CO)[C@@H]2[C@H]1N(CO)C(=O)N2CO	1065759	AAUFEYGCXLUQBU-RITPCOANSA-N	246.223	-2.407	0	40	BAAB	
Cc1cn(CC[C@@H](N)C(=O)O)c(=O)[nH]c1=O	1555630	VHFGLMOVRSTCJM-ZCFIWIBFSA-N	227.220	-1.353	0	40	BAAB	in-vitro
NC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O	4718900	DCWKHUVWCUFCFS-FQJSGBEDSA-N	222.197	-3.545	0	40	BAAB	
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	5699111	VLGVGLCWLGEFMR-BDVNFPICSA-N	224.213	-2.965	0	40	BAAB	
N[C@@H](Cn1cc(C(=O)O)nn1)C(=O)O	64573062	FOAQSAOIBZTITH-VKHMYHEASA-N	200.154	-1.612	0	40	BAAB	
CCOC(=O)[C@@H]1NC(=O)[C@@H](C)NC1=O	1590253	XBGRHEOUJFLHJT-RFZPGFLSSA-N	200.194	-1.447	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)o1	5502215	XIRKXQIOPDWGMW-SQOUGZDYSA-N	234.164	-3.259	0	40	BAAB	
NC(=O)c1ccc(S(N)(=O)=O)nc1	70453834	RWYSBHALWVMECU-UHFFFAOYSA-N	201.207	-1.172	0	40	BAAB	
CS(=O)(=O)N1CCS(=O)(=O)CC1	74813534	GBGJMFGDUAUHSX-UHFFFAOYSA-N	213.280	-1.324	0	40	BAAB	
CN1C(=O)N(C)[C@H]2[C@@H]1NC(=O)N2CC(=O)O	356434	PPMXHIAQRHEMAT-PHDIDXHHSA-N	228.208	-1.254	0	40	BAAB	
NC1=N[C@H]2[C@@H](N=CN2COCCO)C(=O)N1	2577329	NUOLWRYRDZGNKO-PHDIDXHHSA-N	227.224	-2.564	0	40	BAAB	
NS(=O)(=O)N1CCC[C@H](C(=O)O)C1	19437817	KBLUCECLFHXBOP-YFKPBYRVSA-N	208.239	-1.014	0	40	BAAB	
C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O	2560934	HJCMDXDYPOUFDY-CRCLSJGQSA-N	217.225	-1.832	0	40	BAAB	endogenous,in-man
COC(=O)[C@@H]1CN(CCN)CCN1C(C)=O	79430453	AKNLHSXCPJOCPE-VIFPVBQESA-N	229.280	-1.349	0	40	BAAB	
C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)O	2556519	ZVFVBBGVOILKPO-WHFBIAKZSA-N	217.225	-1.961	0	40	BAAB	in-vitro
CC(=O)N1C(=O)N(C(C)=O)[C@H](O)[C@@H]1O	12364126	WNAHKWXAFJUDOZ-OLQVQODUSA-N	202.166	-1.546	0	40	BAAB	
O=S(=O)(O)[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	34570867	PLICPKOWHZITQE-PHYPRBDBSA-N	243.237	-3.753	0	40	BAAB	
O=C1NC(=O)[C@@]2(CCCS(=O)(=O)C2)N1	68940554	IXAVCDGXOSIGJE-ZETCQYMHSA-N	218.234	-1.227	0	40	BAAB	
CN(C)CCNc1c(N)n(C)c(=O)n(C)c1=O	96517620	UAWSJEAJPUSLNX-UHFFFAOYSA-N	241.295	-1.360	0	40	BAAB	
CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	202763759	KRABAWXNIPSDEF-SOYHJAILSA-N	249.263	-2.033	0	40	BAAB	
O=C(C[C@]1(O)CCNC1)N1CCOCC1	212511487	NWENSDREJFYISK-SNVBAGLBSA-N	214.265	-1.040	0	40	BAAB	
CN1CCN(C(=O)[C@H]2CC[C@H](C(=O)O)N2)CC1	225765510	NKCHVUUZOXYIRX-RKDXNWHRSA-N	241.291	-1.034	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1NCCCN1	408722763	GCEMVBUKGXNXIJ-RULNZFCNSA-N	236.268	-3.669	0	40	BAAB	
O=C1C[C@H](n2[nH]c(=O)ccc2=O)[C@H]2CO[C@@H]1O2	98342	DGSIMEVNVKAFAF-WVBSTYLSSA-N	238.199	-1.208	0	40	BAAB	
CN1C(=O)N(CO)[C@H]2[C@H]1N(CO)C(=O)N2CO	1065760	AAUFEYGCXLUQBU-PHDIDXHHSA-N	246.223	-2.407	0	40	BAAB	
NC(=S)NN[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	4529965	IPZPYSHFPHKLJM-MGCNEYSASA-N	223.254	-3.237	0	40	BAAB	
CC(=O)O[C@H]1NC(=O)[C@@H](OC(C)=O)NC1=O	1584131	STYAPGJTPQZKPK-HTQZYQBOSA-N	230.176	-1.989	0	40	BAAB	
CN1C(=O)O[C@H]2[C@H]3NC(=O)O[C@@H]3[C@@H](O)[C@@H](O)[C@H]21	4976374	UWABGYXRCWNQRM-MREPKMFUSA-N	244.203	-1.982	0	40	BAAB	
COC(CNc1nc(N)nc(=O)[nH]1)OC	59713099	FOYFMPGUKUIEHV-UHFFFAOYSA-N	215.213	-1.222	0	40	BAAB	in-vitro
CN(C)CCNC(=O)C(=O)NC[C@@H]1CCCO1	4476508	PCHRBTGLPZFCRI-VIFPVBQESA-N	243.307	-1.041	0	40	BAAB	
CO[C@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@H]1O	5732063	YEEFEWNECFNTEE-OMKQZNDVSA-N	208.210	-1.913	0	40	BAAB	
CCN(CC)[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	36730058	VSGUHCPVHLVYBW-MBXMOIHESA-N	235.280	-1.872	0	40	BAAB	
O=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@H](CO)O[C@H]12	101742825	UUGITDASWNOAGG-MLQRGLMKSA-N	226.188	-1.745	0	40	BAAB	
O=C1O[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H]1O	4403147	NUYDBDGECBIUPJ-WABJIWILSA-N	238.192	-4.291	0	40	BAAB	in-vitro
O=C(CO)NCCC[C@H](NC(=O)CO)C(=O)O	247423693	RZFLBHWICXVJCK-LURJTMIESA-N	248.235	-2.563	0	40	BAAB	
CCOC(=O)[C@H]1NC(=O)[C@@H](C)NC1=O	1590254	XBGRHEOUJFLHJT-UHNVWZDZSA-N	200.194	-1.447	0	40	BAAB	
Nc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	3871101	OZMVAFPILSPXRM-DSYKOEDSSA-N	243.219	-2.241	0	40	BAAB	
CC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	13602797	IBONACLSSOLHFU-DWOUCZDBSA-N	221.209	-3.078	0	40	BAAB	biogenic
O=c1[nH]c(=O)n(CN2CCOCC2)c(=O)[nH]1	33773194	FSYHBSYLCFINEU-UHFFFAOYSA-N	228.208	-2.485	0	40	BAAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)O	1750764	DUQNKULQIUCHAK-UHFFFAOYSA-N	206.179	-1.382	0	40	BAAB	
O=C1O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H]1O	4403148	NUYDBDGECBIUPJ-XQCVOTFFSA-N	238.192	-4.291	0	40	BAAB	in-vitro
O=S(=O)(O)[C@@H](O)C[C@H](O)S(=O)(=O)O	4683835	FFXHMMWVYJWNEM-PWNYCUMCSA-N	236.223	-2.211	0	40	BAAB	
C(Cc1nn[nH]n1)OCCc1nn[nH]n1	5662796	GJNTWVASQGUIOY-UHFFFAOYSA-N	210.201	-1.485	0	40	BAAB	
CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	13533701	WYUFTYLVLQZQNH-HNEXDWKRSA-N	208.210	-2.177	0	40	BAAB	biogenic,in-vitro
O=C1C[C@H](n2[nH]c(=O)ccc2=O)[C@@H]2CO[C@@H]1O2	100017420	DGSIMEVNVKAFAF-YCRQMBEESA-N	238.199	-1.208	0	40	BAAB	
CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	16051892	DRHXTSWSUAJOJZ-FMDGEEDCSA-N	219.262	-1.041	0	40	BAAB	in-vivo
O=C1NC(=O)N([C@H]2CCS(=O)(=O)C2)C1=O	36378397	YKMXWWNVVFTAQV-BYPYZUCNSA-N	232.217	-1.748	0	40	BAAB	
CC(=O)NC(C(=O)NCCO)C(=O)NCCO	1681181	RBRQNGXXHZJPFO-UHFFFAOYSA-N	247.251	-3.292	0	40	BAAB	
O=c1cc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	12959026	CBOKZNLSFMZJJA-SFKDOBOXSA-N	243.215	-1.835	0	40	BAAB	in-vitro
NC(=O)C(Sc1ncn[nH]1)C(N)=O	19141794	OOAGPHCBMHTPQF-UHFFFAOYSA-N	201.211	-1.764	0	40	BAAB	
CN(CCO)S(=O)(=O)N1CCOCC1	37898636	WHEAVPBWROHQFY-UHFFFAOYSA-N	224.282	-1.513	0	40	BAAB	in-vitro
CNC(=O)Cn1cc(C(=O)NC)ccc1=O	48989584	CBKLCLJPZFYTAI-UHFFFAOYSA-N	223.232	-1.046	0	40	BAAB	
O=c1[nH]cc(S(=O)(=O)N2CCCC2)c(=O)[nH]1	33327123	CWWPFVASAULHAT-UHFFFAOYSA-N	245.260	-1.152	0	40	BAAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N	35851507	ZHLPCTGYIDZBNJ-PHDIDXHHSA-N	222.266	-1.143	0	40	BAAB	
Cc1nnc2[nH]c(NC(=N)N)nn2c1=O	100128265	ICFIRTSPDWARRX-UHFFFAOYSA-N	208.185	-1.574	0	40	BAAB	
O=P(O)(O)OC[C@H](O)[C@@H](O)[C@@H]1C=NC=N1	238689550	SIVIZMCKQNFBMT-ZLUOBGJFSA-N	238.136	-1.701	0	40	BAAB	in-vitro
CCOC(=O)/C=c1\sc2n(c1=O)CCN=2	13115987	ARQXYDLGZDPYOB-WAYWQWQTSA-N	226.257	-1.113	0	40	BAAB	
OCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	44021593	IBAQFPQHRJAVAV-XAMCCFCMSA-N	207.226	-3.262	0	40	BAAB	biogenic,in-vitro
CCOC(=O)[C@@H]1NC(=O)[C@H](C)NC1=O	1590251	XBGRHEOUJFLHJT-CRCLSJGQSA-N	200.194	-1.447	0	40	BAAB	
CN(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4566611	CUGDYSSBTWBKII-OOJXKGFFSA-N	209.242	-3.016	0	40	BAAB	
NC(=O)CN1CC[C@H]2OCC(=O)N[C@H]2C1	257257856	KRJOSRIYWZUZLA-NKWVEPMBSA-N	213.237	-1.939	0	40	BAAB	
NC(=O)c1ccc[n+](CCS(=O)(=O)O)c1	1695849	JCLKMTWAZIDEIJ-UHFFFAOYSA-O	231.253	-1.039	0	40	BAAB	
CC(=O)O[C@H](C(N)=O)[C@@H](OC(C)=O)C(=O)O	1725812	VOUFRFNBAKXREI-NTSWFWBYSA-N	233.176	-1.580	0	40	BAAB	
CC1(C)OC[C@@H]([C@H]2OC(=O)[C@H](O)C2=O)O1	136001994	MISOEURIHVOGJZ-UBKIQSJTSA-N	216.189	-1.007	0	40	BAAB	
O=C(O)Cn1cc(C(=O)O)c(=O)[nH]c1=O	238629123	LSXWWHGZZVJWBB-UHFFFAOYSA-N	214.133	-1.681	0	40	BAAB	
NC(=O)C(=O)NC[C@@]1(OCCO)CCSC1	1565523679	XEEVEEGIQKCRKP-VIFPVBQESA-N	248.304	-1.528	0	40	BAAB	
C[C@H](NC(=O)[C@@H](CO)NC(=O)CN)C(=O)O	1576023	IRJWAYCXIYUHQE-CRCLSJGQSA-N	233.224	-2.989	0	40	BAAB	
O=C(O)CNC(=O)C(=O)N[C@@H](CO)C(=O)O	2090496	USSGVMDFOPENJO-VKHMYHEASA-N	234.164	-3.251	0	40	BAAB	biogenic
OCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	3831134	IBAQFPQHRJAVAV-LXGUWJNJSA-N	207.226	-3.262	0	40	BAAB	in-man
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H]1O	5392899	DTGVOXMKTYPSSO-MFCLVGODSA-N	237.219	-1.341	0	40	BAAB	biogenic
O=c1cnn([C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	11691713	JBPNKDXGFWRDOM-HTPUFBNKSA-N	245.191	-3.457	0	40	BAAB	
CS(=O)(=O)N1CCN(CCN)CC1	23477052	DYVOXHLRPHXAEY-UHFFFAOYSA-N	207.299	-1.478	0	40	BAAB	in-vitro
CN(CC(=O)OCC(=O)O)C(=O)CO	238312393	HPXWZXRMKSHYAI-UHFFFAOYSA-N	205.166	-1.935	0	40	BAAB	
CS(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1O	4277086	XLOUZKLQIAFCNQ-RFZPGFLSSA-N	214.264	-1.811	0	40	BAAB	in-vitro
O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4342826	WYXSYVWAUAUWLD-HTPUFBNKSA-N	245.191	-3.457	0	40	BAAB	in-vitro
Nc1ncc(CNCCNCCO)cn1	62718373	REYLYFYJXNLFMY-UHFFFAOYSA-N	211.269	-1.270	0	40	BAAB	
CC(C)(CO)c1nnc(S)n(N)c1=O	1082565364	MQCJJFGJFPETLN-UHFFFAOYSA-N	216.266	-1.089	0	40	BAAB	
NC(=O)C[C@H](NC(=O)CCCCCO)C(=O)O	1866013740	RHJYVAXGOAJNAB-ZETCQYMHSA-N	246.263	-1.016	0	40	BAAB	
NCCC(=O)NCCC(=O)NCCC(=O)O	2560975	INWKFTXYTDPZIX-UHFFFAOYSA-N	231.252	-1.568	0	40	BAAB	in-vitro
CS[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4557110	LZFNFLTVAMOOPJ-CQOGJGKDSA-N	210.251	-1.851	0	40	BAAB	
O=S(=O)(NCCO)N1CCOCC1	35610875	SARDRHULSBYWEW-UHFFFAOYSA-N	210.255	-1.855	0	40	BAAB	in-vitro
CN1CCO[C@H](Cn2nnc(C(N)=O)c2N)C1	72233435	DIJIGWSHIWJPGR-LURJTMIESA-N	240.267	-1.710	0	40	BAAB	
O=C(NC[C@@H]1COCCO1)c1cnn[nH]1	88346542	ZEPXQAAAVKQYHQ-ZCFIWIBFSA-N	212.209	-1.050	0	40	BAAB	
C#CCOC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	219708399	ITQZDWPQQZDNAZ-KDXUFGMBSA-N	218.205	-2.721	0	40	BAAB	
CNC(=O)c1nnc2c(C(=O)NC)ncn2c1N	1409210	KSKNMJQBYVGAFO-UHFFFAOYSA-N	249.234	-1.574	0	40	BAAB	
CC(=O)N1C(=O)N(C(C)=O)[C@@H](O)[C@@H]1O	52916	WNAHKWXAFJUDOZ-WDSKDSINSA-N	202.166	-1.546	0	40	BAAB	
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@@H]1O	3163158	STVZCHIOQLIKAY-UHNVWZDZSA-N	209.223	-2.182	0	40	BAAB	in-vitro
COC(=O)[C@H]1O[C@H](OC)C[C@H](NC(C)=O)[C@H]1O	5431227	DOCJDGIBNYKROF-MAUMQABQSA-N	247.247	-1.214	0	40	BAAB	
CS[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	13545120	LZFNFLTVAMOOPJ-ZVPSTABDSA-N	210.251	-1.851	0	40	BAAB	in-vitro
CCC[C@H](C)NC(=O)NC(C(N)=O)C(N)=O	29723412	SDEMUAPYLIBAPV-YFKPBYRVSA-N	230.268	-1.187	0	40	BAAB	
Cc1[nH]c(=O)[nH]c(=O)c1N1CCNCC1	85863775	BWWBMEZHFSEGQE-UHFFFAOYSA-N	210.237	-1.219	0	40	BAAB	
O=c1[nH]c(=O)n([C@H]2O[C@H]3CO[C@H]2[C@@H]3O)cc1F	103014555	HDJXIAVWVQQMLN-GCJQMDKQSA-N	244.178	-1.667	0	40	BAAB	
CN1C(=O)N(C)[C@H]2[C@H]1NC(=O)N2CC(=O)O	356436	PPMXHIAQRHEMAT-NTSWFWBYSA-N	228.208	-1.254	0	40	BAAB	
O=S1(=O)C[C@H](O)[C@@H](N(CCO)CCO)C1	2395374	YUMQEABTFARNAP-YUMQZZPRSA-N	239.293	-2.569	0	40	BAAB	
Nc1nccnc1C(=O)N1CCNC(=O)C1	28622874	XSQGTYZSDRFQAE-UHFFFAOYSA-N	221.220	-1.369	0	40	BAAB	
C[C@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1	38083710	XJTMDRFRVHTUHI-NKWVEPMBSA-N	220.294	-1.116	0	40	BAAB	in-vitro
OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O	95884212	HAIWUXASLYEWLM-XUUWZHRGSA-N	210.182	-3.859	0	40	BAAB	
O=C(NCO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4578794	FBGRIYCFYCOXHX-VANKVMQKSA-N	225.197	-4.512	0	40	BAAB	
COCCN1CCN(C(=O)CO)CC1	89423242	MXNMSXZEQIROBB-UHFFFAOYSA-N	202.254	-1.231	0	40	BAAB	
CCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O	2527936	RTEOJYOKWPEKKN-UBSJLZNNSA-N	235.236	-2.688	0	40	BAAB	
N=C(N)NCCC[C@H](N)C(=O)NCC(=O)O	2545093	XUUXCWCKKCZEAW-YFKPBYRVSA-N	231.256	-2.222	0	40	BAAB	endogenous,in-man
Cc1cc(N)nc(=O)n1[C@@H]1C[C@H](O)[C@H](CO)O1	5030579	CXVNURPOCZYHLQ-ZKWXMUAHSA-N	241.247	-1.225	0	40	BAAB	
CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5063413	JMQUHAQZOMTNHN-UYXSQOIJSA-N	237.252	-3.099	0	40	BAAB	
CO[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5732426	HMNBFIPHGLRDFA-OVHBTUCOSA-N	212.198	-3.613	0	40	BAAB	
O=c1c[n+](CC[n+]2cc(=O)o[nH]2)[nH]o1	16382960	CPVDYGMRFZDUMQ-UHFFFAOYSA-P	200.154	-2.476	0	40	BAAB	in-vitro
COCC(=O)NC[C@H]1OC[C@@H](N(C)C)[C@@H]1O	77264099	RQNMRIFPUZHXQL-MRTMQBJTSA-N	232.280	-1.561	0	40	BAAB	biogenic,in-vitro
O=C(NC[C@]1(O)CCNC[C@H]1O)c1cc[nH]n1	257317165	VIQDSUZUVJJCDG-PSASIEDQSA-N	240.263	-1.775	0	40	BAAB	
COC(=O)[C@@H](Cn1cncn1)NC(C)=O	83831645	DOGMKDAQQRBKCS-SSDOTTSWSA-N	212.209	-1.044	0	40	BAAB	
O[C@H]1COCO[C@@H]1[C@H]1OCOC[C@@H]1O	3850162	GXZHFJMSTUZHEU-XAMCCFCMSA-N	206.194	-1.546	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCCS1	101150289	RCHUVONGFCEQNK-DMHSOCPYSA-N	239.293	-2.915	0	40	BAAB	
NCC(=O)NC1(C(=O)NCC(=O)O)CCCC1	1719088	ICULTMGNSYCXMA-UHFFFAOYSA-N	243.263	-1.425	0	40	BAAB	
CNC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	6792406	NMLJYAXJYSFZFG-XUVCUMPTSA-N	236.224	-3.285	0	40	BAAB	
C[C@H](N)C(=O)[C@@H](c1cnc[nH]1)[C@H](N)C(=O)O	71614016	IUMDMUUFPQAZJY-QTSITTDLSA-N	226.236	-1.179	0	40	BAAB	
O=C(O)c1nsnc1[C@H](O)[C@@H](O)C(=O)O	3100658	XQRRMXXBIQWFFG-IUYQGCFVSA-N	234.189	-1.285	0	40	BAAB	
O=S1(=O)C[C@H](O)[C@@H](N2CCN[C@@H]2O)C1	217370920	BDWXXDNDMOCNAM-ACZMJKKPSA-N	222.266	-2.675	0	40	BAAB	
Cc1cn(COCCO)c(=O)[nH]c1=O	1842507	ATKOZYBRBNGECU-UHFFFAOYSA-N	200.194	-1.189	0	40	BAAB	
CCOC(=O)C(=O)NCc1c(N)nnn1C	1576563	MGKGJBBTPSYTMM-UHFFFAOYSA-N	227.224	-1.423	0	40	BAAB	
O=S1(=O)C[C@@H](O)[C@@H](NCCCO)C1	1771817	UVQDNFWQAJOWAG-NKWVEPMBSA-N	209.267	-1.884	0	40	BAAB	
Nc1ccn([C@@H]2C[C@@H](N)[C@H](CO)O2)c(=O)n1	2004224	LDQAHTVPOZCQNH-CHKWXVPMSA-N	226.236	-1.567	0	40	BAAB	
CCCCSCC(=O)NC(C(N)=O)C(N)=O	24752416	PJOOPRJTPQGDJQ-UHFFFAOYSA-N	247.320	-1.025	0	40	BAAB	
O=C(O)Cc1nonc1NCn1cnnn1	1087721	JWKYBYVTZBDWTP-UHFFFAOYSA-N	225.168	-1.247	0	40	BAAB	
Cn1c(=O)c2c(n(C)c1=O)=NC(C)(C)ON=2	31554852	CNCOTSTZKUJVRS-UHFFFAOYSA-N	224.220	-1.996	0	40	BAAB	
O=c1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	85482195	WYXSYVWAUAUWLD-VYNVVFCLSA-N	245.191	-3.457	0	40	BAAB	in-vitro
CO[C@@H]1O[C@@H](CO)[C@H]2OC(=O)N[C@@H]2[C@@H]1O	5124772	PHEHAGYNWNUZEB-PJEQPVAWSA-N	219.193	-1.812	0	40	BAAB	
Cc1nc(N)c(CN(CCO)CCO)c(O)n1	5530332	KEVQQCDXTGYSPU-UHFFFAOYSA-N	242.279	-1.141	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCCS1	247723560	AWVZVRNVQCAWAJ-ZTYPAOSTSA-N	209.267	-2.276	0	40	BAAB	
O=C(O)[C@@H]1CCS(=O)(=O)C12CNC2	306718671	JCMKHTCGCKPMTR-YFKPBYRVSA-N	205.235	-1.152	0	40	BAAB	
CC(=O)C[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O	599398069	RHWBODVNAKLTPO-ZTKNNBQKSA-N	220.221	-1.987	0	40	BAAB	
COCCO[C@@H](C)C(=O)[C@@H](O)S(=O)(=O)O	1758497	ANSCAGKCMVALIV-FSPLSTOPSA-N	242.249	-1.187	0	40	BAAB	
CNc1nnnn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5811566	UCKXZCWXRRSJMW-KCDKBNATSA-N	231.212	-2.674	0	40	BAAB	
CC1(CCO)C(=O)NC(=S)NC1=O	1752135	WHUKMPGROUCCFU-UHFFFAOYSA-N	202.235	-1.094	0	40	BAAB	
Cc1nonc1CNC(=O)[C@@H]1CNCCN1C	257226819	FMICPWAYYVVZGY-VIFPVBQESA-N	239.279	-1.102	0	40	BAAB	
COC(=O)Cn1nnc(S(C)(=O)=O)n1	1080904	NUYPLVBLHOBGAX-UHFFFAOYSA-N	220.210	-1.750	0	40	BAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	3830624	UHDGCWIWMRVCDJ-MLQRGLMKSA-N	243.219	-2.563	0	40	BAAB	
O=C(O)C[C@H](C(=O)O)N1CCNCC1	20135881	GVRXFKQNZUWVAF-ZCFIWIBFSA-N	202.210	-1.181	0	40	BAAB	
O=C1O[C@H]([C@@H](O)[C@@H](O)CO)C(O)=C1O	100637954	ILBBPBRROBHKQL-SFCRRXBPSA-N	206.150	-2.047	0	40	BAAB	
Cn1c(=O)c2ncn(CC(N)=O)c2n(C)c1=O	299248	GFBGTGNOGAJKCK-UHFFFAOYSA-N	237.219	-2.081	0	40	BAAB	
Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	1897529	LSNVYTUQPGZBNN-UHFFFAOYSA-N	239.235	-1.636	0	40	BAAB	biogenic
C[C@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4008803	RTILMVAHPIJRJE-FLRLBIABSA-N	214.181	-1.550	0	40	BAAB	biogenic
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(N)=O	5047985	VTCQPUOUXCAGPD-GNFDWLABSA-N	209.198	-3.704	0	40	BAAB	
NC(=O)c1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)no1	5502212	KMTAEEIPQWZBQV-SQOUGZDYSA-N	245.191	-2.678	0	40	BAAB	
NC(=O)NC(=O)CSc1nc(N)cc(=O)[nH]1	7191720	JXKYKRMQHDIGAR-UHFFFAOYSA-N	243.248	-1.361	0	40	BAAB	
CNC(=O)CN1CCN(C(=O)CN)CC1	19687556	UEKRNYJDJYESFT-UHFFFAOYSA-N	214.269	-2.165	0	40	BAAB	
CN(C)CC(=O)N1CCN(C)C[C@H](C(N)=O)C1	257254795	KESHKOQHEITTPN-VIFPVBQESA-N	242.323	-1.577	0	40	BAAB	
CN(C)CCn1cnc2c1c(=O)[nH]c(=O)n2C	94845	HWBUIEBTERCYEQ-UHFFFAOYSA-N	237.263	-1.015	0	40	BAAB	biogenic
O=C(O)CO[C@H]1C=CC(=O)N(CC(=O)O)N1	1577677	XETUKMVKMLMNJZ-YFKPBYRVSA-N	230.176	-1.599	0	40	BAAB	
CC1(C)[C@@]2(C(N)=O)C(=O)NC(=O)[C@@]12C(=O)O	1638486	FJJPAGDVUGOLKL-RKDXNWHRSA-N	226.188	-1.775	0	40	BAAB	
COC(=O)CS(=O)(=O)[C@H]1CCNC1	95908521	XRJFBQXFORGOAE-LURJTMIESA-N	207.251	-1.064	0	40	BAAB	
C[C@H](O)C(=O)N(C)CC(=O)O[C@@H](C)C(=O)O	309366805	PCGBPEDJZIHYIQ-WDSKDSINSA-N	233.220	-1.158	0	40	BAAB	
CC(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514288583	ILNFLQBONHRWAW-GARJFASQSA-N	244.291	-1.417	0	40	BAAB	biogenic,in-vitro
Nn1c(=O)[nH]nc([C@@H](O)[C@H](O)[C@H](O)CO)c1=O	5801262	KKSZTQNWEMBZSK-WITFEUSKSA-N	248.195	-4.607	0	40	BAAB	
NC(=O)[C@@H](N)CCN1CCCOCC1	62533326	WEPRNHXGOIIZTG-QMMMGPOBSA-N	201.270	-1.089	0	40	BAAB	
CCCN[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O	67896251	SWHWKHHSNPJKNE-ZETCQYMHSA-N	241.247	-1.011	0	40	BAAB	biogenic,in-vitro
CNCC(=O)N1CCN(C)C[C@H](C(=O)NC)C1	205691384	VLUUMXWYCQXUPN-VIFPVBQESA-N	242.323	-1.658	0	40	BAAB	
NC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(N)=O	3160850	OWTPPOWQVKMDBY-ZXZARUISSA-N	236.253	-2.511	0	40	BAAB	
NCCO[P@@](=O)(O)OC[C@@H](O)CO	4095591	JZNWSCPGTDBMEW-YFKPBYRVSA-N	215.142	-1.568	0	40	BAAB	in-man,metabolite
CC(O)(O)COC(=O)[C@@H]1CCC(=O)N1	4671217	RFAJLNNRHWMGGA-YFKPBYRVSA-N	203.194	-1.491	0	40	BAAB	
Nc1nc(=O)[nH]c(N)c1S(=O)(=O)O	4758235	NNANXJIDYTYZPT-UHFFFAOYSA-N	206.183	-1.819	0	40	BAAB	
CC[C@]1(CNC(=O)CN)C(=O)NC(=O)N=C1O	31659369	OHKCFKIZJPNDKV-UHFFFAOYSA-N	242.235	-1.336	0	40	BAAB	
COC(=O)C=c1[nH]c2nnc(C)n2c1=O	239296814	DKNTWYUVRKVLGB-UHFFFAOYSA-N	208.177	-1.602	0	40	BAAB	
CC1(C)[C@]2(C(N)=O)C(=O)NC(=O)[C@@]12C(=O)O	100502671	FJJPAGDVUGOLKL-DTWKUNHWSA-N	226.188	-1.775	0	40	BAAB	
O=C(NCCS(=O)(=O)O)[C@H]1CCCN1	1611163	PZZLYPHENDSLTB-ZCFIWIBFSA-N	222.266	-1.258	0	40	BAAB	
O=C1O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O	4027207	NUYDBDGECBIUPJ-FJPOHGBRSA-N	238.192	-4.291	0	40	BAAB	
O=C(O)[C@@H]1[C@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]21	96532920	IFJAZPAUUQXABX-JRTVQGFMSA-N	220.246	-1.030	0	40	BAAB	
CC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	247924771	IBONACLSSOLHFU-IMFYSGRJSA-N	221.209	-3.078	0	40	BAAB	
O=C(O)CS(=O)(=O)N1CCOCC1	1574718	UQBMJWYJLXPYPB-UHFFFAOYSA-N	209.223	-1.267	0	40	BAAB	
CO[C@@H]1O[C@H]([C@@H](O)[C@H](C)O)[C@H](O)[C@@H]1O	5047969	MLHODJTXBJYQHM-ANBNMOMCSA-N	208.210	-2.179	0	40	BAAB	
O=c1ccn([C@H]2O[C@@H](CF)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5106312	JIWIXZJAAUQOCE-UCVXFZOQSA-N	246.194	-1.875	0	40	BAAB	
Cn1c(=O)cc(-c2nnc(N)o2)[nH]c1=O	100670248	NZJWYHUGZDBGKF-UHFFFAOYSA-N	209.165	-1.294	0	40	BAAB	
CC(=O)N[C@@H](CO)C(=O)NCC(=O)O	2560841	DZSFFSREGMDONQ-YFKPBYRVSA-N	204.182	-2.316	0	40	BAAB	in-vitro
O=C(O)C1=NO[C@H]2CS(=O)(=O)C[C@H]12	96532884	OFQTVRVEZKDMKD-IMJSIDKUSA-N	205.191	-1.130	0	40	BAAB	
O=C(CNC(=O)c1cnccn1)N=c1[nH]cc[nH]1	79502213	VDGJICVPEFMKSM-UHFFFAOYSA-N	246.230	-1.010	0	40	BAAB	
C[C@@H]1O[C@](O)(CO)[C@@](C)(O)[C@](C)(O)[C@]1(C)O	251990124	ISFYTYMNJOWRCW-LOLPMWEVSA-N	236.264	-1.661	0	40	BAAB	
CC(=O)N[C@@H]1CN(C(=O)c2cc[nH]n2)C[C@H]1O	257243634	IHWAXBLTDPTORR-RKDXNWHRSA-N	238.247	-1.269	0	40	BAAB	
C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1cnn(C)c1	585295436	ZHGZQOOFMJDGCI-CDEVMZEPSA-N	241.291	-1.293	0	40	BAAB	
NC(=O)CCN(CCC(N)=O)n1cnnc1	2258796	VNHCEUAHFHWUNE-UHFFFAOYSA-N	226.240	-2.033	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@H](N(C)C(C)=O)[C@H]1O	4994675	IYHNPXMPHOUJTN-MAUMQABQSA-N	219.237	-1.442	0	40	BAAB	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(N)=O	5047981	VTCQPUOUXCAGPD-RUTHBDMASA-N	209.198	-3.704	0	40	BAAB	
CC1(C)[C@]2(C(N)=O)C(=O)NC(=O)[C@]12C(=O)O	1638485	FJJPAGDVUGOLKL-IUCAKERBSA-N	226.188	-1.775	0	40	BAAB	
O=C1O[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]1O	12658075	NUYDBDGECBIUPJ-NLZQRBTFSA-N	238.192	-4.291	0	40	BAAB	biogenic
O=C1NC(=O)[C@@H]2C[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]12	17141501	AMJZQQATTVRDKU-MBMOQRBOSA-N	208.173	-1.832	0	40	BAAB	
N=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]12	3882034	BBDAGFIXKZCXAH-JPCMASIJSA-N	225.204	-1.626	0	40	BAAB	world
O=S(=O)(O)[C@H](O)C[C@@H](O)S(=O)(=O)O	4683831	FFXHMMWVYJWNEM-HRFVKAFMSA-N	236.223	-2.211	0	40	BAAB	
CNCC(=O)N1CCN(C)C[C@@H]1CN	97019715	OIXYNLDBRIZYGL-QMMMGPOBSA-N	200.286	-1.693	0	40	BAAB	
CN1CCO[C@](C)(C(=O)N2CC(C(N)=O)C2)C1	205680170	KRZFCBWPUSYHSJ-NSHDSACASA-N	241.291	-1.349	0	40	BAAB	
CCN(CC)[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	242688552	VSGUHCPVHLVYBW-SQQIUAQRSA-N	235.280	-1.872	0	40	BAAB	
Cn1c2c(c(=O)n(C)c1=O)CCC(=O)N2	1389488	WZSUVCBRYNJAFH-UHFFFAOYSA-N	209.205	-1.031	0	40	BAAB	
Nc1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	3830251	NMUSYJAQQFHJEW-KCDKBNATSA-N	244.207	-3.168	0	40	BAAB	
CC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5063414	JMQUHAQZOMTNHN-LURQLKTLSA-N	237.252	-3.099	0	40	BAAB	
O=C1NC(=O)C23C(=O)NC(=O)C12[C@H]1C=C[C@H]3CC1	102942952	PXLZWEXXRPTWHY-YCURBOBISA-N	246.222	-1.132	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C1NCCCN1	408722764	GCEMVBUKGXNXIJ-XAMCCFCMSA-N	236.268	-3.669	0	40	BAAB	
Nc1no[n+]([O-])c1C(=O)N1CCOCC1	5006479	AKHQQCRSOIRCGE-UHFFFAOYSA-N	214.181	-1.637	0	40	BAAB	
O=C1NC(=O)[C@H]2[C@@H]1C[C@H]1C(=O)NC(=O)[C@H]21	104058177	AMJZQQATTVRDKU-QTBDOELSSA-N	208.173	-1.832	0	40	BAAB	
C[C@@H](O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	214811896	NAOMOQZOYKZXAQ-UHNVWZDZSA-N	219.193	-1.199	0	40	BAAB	
NC(=O)CNC(=O)Cn1ccc(=O)[nH]c1=O	1592678	RHZGPSXLFUOWAA-UHFFFAOYSA-N	226.192	-2.862	0	40	BAAB	
COC(=O)[C@H]1O[C@@H](OC)C[C@H](NC(C)=O)[C@H]1O	5431225	DOCJDGIBNYKROF-KDXUFGMBSA-N	247.247	-1.214	0	40	BAAB	
CNC(=O)C[C@H]1CC[C@@H](CNS(C)(=O)=O)N1	77010508	ODJLEICXLMKVBF-SFYZADRCSA-N	249.336	-1.208	0	40	BAAB	
C[C@H]1OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O1	142405917	VZPBLPQAMPVTFO-KVHXAGQOSA-N	206.194	-1.813	0	40	BAAB	
COCC(=O)N[C@@H]1CN(C(C)=O)C[C@H]1O	257318801	VPKYEXCIUHNNRO-HTQZYQBOSA-N	216.237	-1.659	0	40	BAAB	
CS(=O)(=O)C1CCN(S(N)(=O)=O)CC1	306472746	TZBAIEOQIQYTJS-UHFFFAOYSA-N	242.322	-1.301	0	40	BAAB	
OC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@H]1CO	5047662	HNLZDRCHRHTCLI-DKXJUACHSA-N	206.194	-1.546	0	40	BAAB	biogenic
O=[N+]([O-])N1COCN([N+](=O)[O-])COC1	5290458	BXIBXCOPLKMELR-UHFFFAOYSA-N	208.130	-1.149	0	40	BAAB	
CC(NCCO)=C1C(=O)N(C)C(=O)N(C)C1=O	4337188	MPLHJKYDHSTDAH-UHFFFAOYSA-N	241.247	-1.107	0	40	BAAB	
O[C@H](CN1CCCNCC1)CN1CCOCC1	64875812	MIJIWGLPVCQNMD-GFCCVEGCSA-N	243.351	-1.025	0	40	BAAB	
N[C@@H]1CCCN(CC(=O)NCCO)C1=O	225597893	ZSJYAJKQORLACS-SSDOTTSWSA-N	215.253	-1.955	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F	1457	ODKNJVUHOIMIIZ-VQVTYTSYSA-N	246.194	-1.684	0	40	BAAB	biogenic,investigational
CCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	369435	NQZYOAXESXKSJK-UHFFFAOYSA-N	224.224	-1.271	0	40	BAAB	
N=C(N)SC[C@H](O)CS(=O)(=O)O	20028811	MDAJIJPBJUTIEW-VKHMYHEASA-N	214.268	-1.138	0	40	BAAB	
COCCNC(=O)CN1CCC[C@@H](N)C1=O	161537807	FWGWFNLUEUEAOH-MRVPVSSYSA-N	229.280	-1.301	0	40	BAAB	
CS(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1O	1042083	XLOUZKLQIAFCNQ-WHFBIAKZSA-N	214.264	-1.811	0	40	BAAB	in-vitro
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4403103	DRDSDQVQSRICML-CUYQCCFGSA-N	242.224	-4.864	0	40	BAAB	in-man
C[C@H]1OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1	4915586	VZPBLPQAMPVTFO-ANBNMOMCSA-N	206.194	-1.813	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)o1	5502307	XIRKXQIOPDWGMW-NEEWWZBLSA-N	234.164	-3.259	0	40	BAAB	
N[C@H](CS(=O)C[C@@H](N)C(=O)O)C(=O)O	13508364	YHSXWWYGUSVWLO-QWWZWVQMSA-N	224.238	-2.441	0	40	BAAB	
CCOC(=O)[C@@H](O)[C@@H](O)C(=O)OCC	17877781	YSAVZVORKRDODB-OLQVQODUSA-N	206.194	-1.166	0	40	BAAB	endogenous,in-man
NC[C@H]1[C@@H]2CS(=O)(=O)C[C@H]2[C@@H]1CO	217451513	UTQIHIAGBWFDMI-NGJRWZKOSA-N	205.279	-1.156	0	40	BAAB	
COC(=O)[C@]1(F)C(=O)NC(=O)N[C@@H]1O	1608200	JUUPPQURHPYPOI-GESIXKRJSA-N	206.129	-1.975	0	40	BAAB	
CNc1nnnn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1629456	UCKXZCWXRRSJMW-SLPGGIOYSA-N	231.212	-2.674	0	40	BAAB	
C[C@@H](O)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C	4318065	SRWQLEXPSRAOBF-SCSAIBSYSA-N	239.235	-1.614	0	40	BAAB	
O=[S@@](O)O[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	39937111	RJNDHIKHLAMWHE-RDQKPOQOSA-N	243.237	-3.487	0	40	BAAB	in-vitro
NCCc1nc(CC(=O)N2CCOCC2)no1	95095743	SAWNLWLIUSXIAW-UHFFFAOYSA-N	240.263	-1.028	0	40	BAAB	
CC1(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O1	402461	BMUGOMQMHSTJSC-SLBCVNJHSA-N	220.221	-1.423	0	40	BAAB	
COC(=O)N[C@@H]1C(=O)CCC(=O)[C@@H]1C(N)=O	1591510	WUPRNLRLKCMRBG-NKWVEPMBSA-N	228.204	-1.256	0	40	BAAB	
CC[C@@H](CO)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	2712783	BAHRGVLBVMYCBY-LURJTMIESA-N	241.247	-1.507	0	40	BAAB	
CC(=O)CC(=O)N[C@@H](CCC(N)=O)C(=O)O	5631663	QZOPNCWSABNTFG-LURJTMIESA-N	230.220	-1.200	0	40	BAAB	
O[C@H]1CN(C[C@@H](O)C(F)(F)F)C[C@H]1O	86331751	GHKKAIGZDLJUKX-NGJCXOISSA-N	215.171	-1.053	0	40	BAAB	
CN1C(=S)N[C@@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]21	5599974	DSZZRCDSQSMUQH-XUVCUMPTSA-N	234.277	-2.386	0	40	BAAB	
O=c1nncc(N2CCN(CCO)CC2)[nH]1	19912530	BBPYUPYHHGRFAB-UHFFFAOYSA-N	225.252	-1.721	0	40	BAAB	
COCCC(=O)N[C@H]1CCC(=O)NC1=O	84404255	QBPXWOOCFPXRBP-LURJTMIESA-N	214.221	-1.056	0	40	BAAB	
C[C@@H]1OC[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O1	248048421	VZPBLPQAMPVTFO-RZAHXXBXSA-N	206.194	-1.813	0	40	BAAB	
O=c1/c(=C/NCCCO)sc2ncnn12	256028052	QRIZCGSEKOSWOO-XQRVVYSFSA-N	226.261	-1.420	0	40	BAAB	
CC(CO)(CO)NC(=O)c1cncnc1N	257292287	QKUSBQDUNGTDNS-UHFFFAOYSA-N	226.236	-1.468	0	40	BAAB	
CO[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	4721248	BOFXVYGDIRCHEQ-WKYFMQCPSA-N	208.166	-2.475	0	40	BAAB	
OC[C@H]1O[C@@](O)(CN2CCOCC2)[C@@H](O)[C@H]1O	216644727	WEFIJUJCAJBJLB-KATARQTJSA-N	249.263	-2.880	0	40	BAAB	
CO[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)OC1(OC)OC	3851431	GWQWTDUJMUVTGJ-FKSUSPILSA-N	238.236	-1.939	0	40	BAAB	
C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1	17129255	LHQIJBMDNUYRAM-AWFVSMACSA-N	237.219	-1.291	0	40	BAAB	endogenous,in-man
C[C@H](O)CN1CN=C(NS(C)(=O)=O)NC1	40387277	WKEQOCYSRFXCRD-LURJTMIESA-N	236.297	-1.907	0	40	BAAB	
O=C1N[C@H]2NC(=S)N[C@@H]2N1CCO	1249937	TXVGNHQWCDVSCI-QWWZWVQMSA-N	202.239	-1.866	0	40	BAAB	biogenic
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	3830625	UHDGCWIWMRVCDJ-UCVXFZOQSA-N	243.219	-2.563	0	40	BAAB	investigational
CN(C)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1	4336691	XBDOITIRAIOOCL-LURJTMIESA-N	242.322	-1.431	0	40	BAAB	
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2CCO	12175534	YXXLANKANAIEAD-NTSWFWBYSA-N	236.318	-1.666	0	40	BAAB	
COC(=O)[C@H](C)NC(=O)Cn1cnnn1	42210824	JLCZIRSLKUNRAH-YFKPBYRVSA-N	213.197	-1.649	0	40	BAAB	
CS(=O)(=O)CS(=O)(=O)N1CCOCC1	2310220	GRDPMYDDKIANOY-UHFFFAOYSA-N	243.306	-1.350	0	40	BAAB	
CNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	4110794	FTGXBHVAKXUVFB-YFKPBYRVSA-N	213.280	-1.277	0	40	BAAB	
Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O	5765073	PYWLBQPICCQJFF-XLPZGREQSA-N	241.247	-1.548	0	40	BAAB	in-vitro
O=C1N[C@H]2[C@H](O1)O[C@H](CO)[C@H](O)[C@@H]2O	5908895	WTSGZAWZHDZUPT-DVKNGEFBSA-N	205.166	-2.466	0	40	BAAB	
NC[C@H](O)COCCN1CCOCC1	22205835	ALJHSVJMRDDPSP-VIFPVBQESA-N	204.270	-1.345	0	40	BAAB	
CS(=O)(=O)[C@H](O)[C@H](O)S(C)(=O)=O	94992759	VALHRAVTHPZSFV-ZXZARUISSA-N	218.252	-2.288	0	40	BAAB	
CO[C@H]1[C@@H](O)[C@H](O)[C@H](CO)OC1(OC)OC	3851434	GWQWTDUJMUVTGJ-YWIQKCBGSA-N	238.236	-1.939	0	40	BAAB	
COC(=O)c1[nH]c(=O)[nH]c(=O)c1OC	98179607	DDJYTNJDKMWYBN-UHFFFAOYSA-N	200.150	-1.142	0	40	BAAB	in-vitro
COCC(=O)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12	4236100	MEVZXJJXGQGEHW-HIORRCEOSA-N	217.221	-1.724	0	40	BAAB	biogenic,in-vitro
C[C@@H](NC(=O)CNC(=O)CN)C(N)=O	4760502	GQJZMLRJKRLGLM-SCSAIBSYSA-N	202.214	-2.949	0	40	BAAB	
CC(=O)N[C@H](C(=O)NCC(N)=O)C(C)C	4894873	PUPNYRMEAUXMON-QMMMGPOBSA-N	215.253	-1.251	0	40	BAAB	
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCO	2712777	YQIFCNDMWBRFFI-UHFFFAOYSA-N	213.193	-2.286	0	40	BAAB	
CNC(=O)c1ccc(=O)n(CC(=O)O)n1	96516002	YRLPRWIXRZVVSF-UHFFFAOYSA-N	211.177	-1.313	0	40	BAAB	
Cc1c(C(N)=O)nnn1-c1nonc1N	967434	ACBYLGODCAHMQF-UHFFFAOYSA-N	209.169	-1.360	0	40	BAAB	in-vitro
O=c1n[n+]([O-])ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1724890	WFWMIUSHSIJAKH-BDVNFPICSA-N	245.191	-3.512	0	40	BAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	3870262	DRTQHJPVMGBUCF-MLQRGLMKSA-N	244.203	-2.852	0	40	BAAB	biogenic,in-vitro
C[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4008802	RTILMVAHPIJRJE-YVZJFKFKSA-N	214.181	-1.550	0	40	BAAB	
CCOCC(=O)C(O)(O)C(=O)OCC	15021495	KGONDGXOOBNYCW-UHFFFAOYSA-N	206.194	-1.164	0	40	BAAB	
CNC(=O)CNC(=O)CNC(=O)CNC(C)=O	71821470	SGDOTJFBMRKNSJ-UHFFFAOYSA-N	244.251	-2.899	0	40	BAAB	
OCCNC[C@H]1CC[C@H](CNCCO)O1	242498720	HPUCNMHFOGSLJS-NXEZZACHSA-N	218.297	-1.302	0	40	BAAB	
N[C@H]1[C@H]([C@@H]2CCCO2)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	257316293	VEZCNUSZLMTAPQ-ROBODDPQSA-N	233.264	-2.434	0	40	BAAB	
CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5063415	JMQUHAQZOMTNHN-JQCXWYLXSA-N	237.252	-3.099	0	40	BAAB	
NC(=O)c1cncn1[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	5545216	CSACQGNJGKANPQ-JAKMQLQISA-N	243.219	-2.407	0	40	BAAB	
C[C@@]1(O)[C@](C)(O)O[C@H](CO)[C@@](C)(O)[C@@]1(C)O	12358811	NTVWXLJLYSBOSP-GRDBIXFFSA-N	236.264	-1.661	0	40	BAAB	
COC(=O)[C@@](C)(O)[C@@](C)(O)C(=O)OC	17328756	DFUOCXQEKZFLHR-OCAPTIKFSA-N	206.194	-1.166	0	40	BAAB	
O=C1CCN(C(=O)CN2CCOCC2)N1	20219062	GHMOWHFWDCBAJM-UHFFFAOYSA-N	213.237	-1.418	0	40	BAAB	
NCCCC(=O)NC1CS(=O)(=O)C1	380220962	MLHZNOMDUCSCFB-UHFFFAOYSA-N	206.267	-1.362	0	40	BAAB	
NC(=O)NC1(N)C(=O)NC(=O)NC1=O	1590963	BMYPTJAIXVUJAY-UHFFFAOYSA-N	201.142	-3.324	0	40	BAAB	
NC(=O)C1CCN(C(=O)C(=O)NC2CC2)CC1	10327275	XSGNWAZRJOCHLV-UHFFFAOYSA-N	239.275	-1.011	0	40	BAAB	
NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CN1	31343420	LJIRBXZDQGQUOO-KVTDHHQDSA-N	246.223	-3.277	0	40	BAAB	investigational
O=c1[nH]c(O)nnc1[C@@H](O)[C@H](O)[C@H](O)CO	35193496	IRHVDTOBGAGTEF-WITFEUSKSA-N	233.180	-3.382	0	40	BAAB	
C[C@H]1COCCN1C(=O)Cn1cnnn1	46258996	KGXNTWQKFZDTNY-ZETCQYMHSA-N	211.225	-1.080	0	40	BAAB	
O=CN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	217421223	QTJNYSGPBLGLER-CRCLSJGQSA-N	220.275	-1.502	0	40	BAAB	
N[C@@H]1C[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O	257224027	DZYWPOUKZMTGRN-HETMPLHPSA-N	227.220	-2.057	0	40	BAAB	
CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O	1042130	YMIOAQJXYDVOQF-UHFFFAOYSA-N	214.181	-1.567	0	40	BAAB	
CS(=O)(=O)N1CCN(S(C)(=O)=O)CC1	4015759	OHBNNWFTVZANPH-UHFFFAOYSA-N	242.322	-1.477	0	40	BAAB	
O=C1O[C@@H]2[C@@H](O)CO[C@@]23O[C@H](O)CC[C@@]13O	5600513	GZVOEJHQEJWUKO-DPNYYRAHSA-N	232.188	-2.141	0	40	BAAB	
Nc1ccn([C@@H]2C=C(CO)[C@H](O)[C@@H]2O)c(=O)n1	5760417	DUJGMZAICVPCBJ-BWVDBABLSA-N	239.231	-1.979	0	40	BAAB	
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1	21981353	IWUCXVSUMQZMFG-ORKRIWSOSA-N	244.207	-3.012	0	40	BAAB	biogenic,investigational
NS(=O)(=O)N1CCN(c2cnccn2)CC1	65434202	OFBXDMUZUVSWQG-UHFFFAOYSA-N	243.292	-1.198	0	40	BAAB	
CC(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)O	5383079	WNPAVPZDGCZLRC-RXMQYKEDSA-N	232.192	-1.833	0	40	BAAB	biogenic
CCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO	13545227	UQRORFVVSGFNRO-ZYUZMQFOSA-N	219.281	-1.454	0	40	BAAB	in-vitro
NCC(O)(P(=O)(O)O)P(=O)(O)O	27204470	VIQIHJVEWLYSEJ-UHFFFAOYSA-N	221.042	-2.053	0	40	BAAB	
O=S1(=O)C[C@H]2NC(=S)NO[C@@H]2C1	40168127	AGRXKQPAEBMYID-QWWZWVQMSA-N	208.264	-1.439	0	40	BAAB	
CCNCC(=O)N[C@@H]1CCS(=O)(=O)C1	3887471	TXGWBRSRHSHSIX-SSDOTTSWSA-N	220.294	-1.101	0	40	BAAB	in-vitro
O=C1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H]1O	4403145	NUYDBDGECBIUPJ-URFJBAFZSA-N	238.192	-4.291	0	40	BAAB	in-vitro
CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4533052	PTMDVIWNBICQSM-NGJRWZKOSA-N	237.252	-3.052	0	40	BAAB	
NC(=O)C(Sc1ncccn1)C(N)=O	6537028	OMMPKOWTOXHIBY-UHFFFAOYSA-N	212.234	-1.092	0	40	BAAB	
COC(=O)CN[C@@H]1CCS(=O)(=O)C1	34781450	XRRWBSKHZINSPD-ZCFIWIBFSA-N	207.251	-1.064	0	40	BAAB	in-vitro
C[C@]1(O)[C@@](C)(O)[C@](C)(O)[C@H](CO)O[C@@]1(C)O	43509354	NTVWXLJLYSBOSP-CVPUBMOQSA-N	236.264	-1.661	0	40	BAAB	
CNC(=O)[C@]1(C)CN(C(=O)CN(C)C)CCO1	257230779	GDXLGBACOHHADP-NSHDSACASA-N	243.307	-1.089	0	40	BAAB	
O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1568870	RPQZTTQVRYEKCR-LXGUWJNJSA-N	228.204	-2.145	0	40	BAAB	
CC1(C)OC[C@H]([C@H](O)[C@H](O)[C@H](O)CO)O1	4538344	CWNIYRGNKYHYHW-XUTVFYLZSA-N	222.237	-1.787	0	40	BAAB	
COC(CNC(=O)CN1CCNCC1)OC	23292058	ZBAXJVHHTAOOCT-UHFFFAOYSA-N	231.296	-1.373	0	40	BAAB	
C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)O	3902809	FOBYFMSGKFYQSX-UWTATZPHSA-N	200.154	-1.657	0	40	BAAB	
O=c1c[n+](CCCC[n+]2cc(=O)o[nH]2)[nH]o1	6523959	VQGVXYMXWMPEBD-UHFFFAOYSA-P	228.208	-1.695	0	40	BAAB	in-vitro
O=C(O)Cn1cc(C[C@H]2NC(=O)NC2=O)nn1	98209796	HSXXYURRGNLZSF-RXMQYKEDSA-N	239.191	-1.887	0	40	BAAB	
O=C(O)CCc1n[nH]c2nnnn2c1=O	216838289	VDPVCSTWDPHUFH-UHFFFAOYSA-N	210.153	-1.775	0	40	BAAB	
O=S1(=O)N2CN3CCN(C2)CN1C3	19366335	WJEZQLYNQHFQIZ-UHFFFAOYSA-N	204.255	-1.690	0	40	BAAB	in-vitro
O=C(O)[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C(=O)O	31350406	YIHNLKXIMXGECA-LWMBPPNESA-N	240.080	-1.691	0	40	BAAB	
COC(=O)CCNC(=O)[C@@H]1CCC(=O)N1	40412774	GPJSPQZHJYUPHD-LURJTMIESA-N	214.221	-1.056	0	40	BAAB	
Cn1ccc(C(=O)N2CCO[C@@H](C(N)=O)C2)n1	72379678	FRVWLTNRISDZLW-MRVPVSSYSA-N	238.247	-1.254	0	40	BAAB	
NN1C[C@@H](C(=O)N2CCOCC2)OC1=O	205447117	QMHCKPXTGIODDX-LURJTMIESA-N	215.209	-1.460	0	40	BAAB	
COC(=O)c1cn([C@H]2COC[C@@H]2O)nn1	238857038	XVKRKAHAGSIFFG-BQBZGAKWSA-N	213.193	-1.003	0	40	BAAB	
CS[C@@]1(NCCN(C)C)NN=CC(=O)N1	19794147	MJLUGNHOJCUFOY-MRVPVSSYSA-N	231.325	-1.183	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H]3CO[C@H]2[C@@H]3O)cc1F	103014558	HDJXIAVWVQQMLN-SKHQTKALSA-N	244.178	-1.667	0	40	BAAB	
CC(=O)N1C(=O)N[C@@H]2[C@H]1NC(=O)N2C(C)=O	105120	ZUDDCMCOKPAHPV-WDSKDSINSA-N	226.192	-1.218	0	40	BAAB	
CC1(C)O[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O1	4159922	BGGCXQKYCBBHAH-JAJWTYFOSA-N	220.221	-1.423	0	40	BAAB	
O=c1ccncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5030585	KOCMVSNGUFLMHS-HKVUECMASA-N	228.204	-2.145	0	40	BAAB	
O=C1N[C@H]2[C@H](O1)O[C@@H](CO)[C@@H](O)[C@@H]2O	5908920	WTSGZAWZHDZUPT-BSQWINAVSA-N	205.166	-2.466	0	40	BAAB	
O=CN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	217421303	QTJNYSGPBLGLER-WHFBIAKZSA-N	220.275	-1.502	0	40	BAAB	
CN1C(=O)N(CO)[C@H]2[C@@H]1N(CO)C(=O)N2CO	1065757	AAUFEYGCXLUQBU-NTSWFWBYSA-N	246.223	-2.407	0	40	BAAB	
NC(=O)N1CCN(C(=O)CC(=O)O)CC1	2528807	RCKGCHQYHMNAIY-UHFFFAOYSA-N	215.209	-1.316	0	40	BAAB	
Nc1nc(NCCO)c(NC=O)c(=O)[nH]1	8615468	UQYHXLXFQRFMQG-UHFFFAOYSA-N	213.197	-1.675	0	40	BAAB	
C[C@H]1CN(C)CCN1CC(=O)NC(N)=O	89938934	SAYSCSORRLMMPL-ZETCQYMHSA-N	214.269	-1.183	0	40	BAAB	
C[C@@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1	38083711	XJTMDRFRVHTUHI-RNFRBKRXSA-N	220.294	-1.116	0	40	BAAB	in-vitro
CN(C)C[C@]1(N)C(=O)NC(=O)N=C1O	19366703	DGJOXWFEXJONOL-UHFFFAOYSA-N	200.198	-1.548	0	40	BAAB	
Cc1nnc(SCCN)n(N)c1=O	20396652	RMEITJFJUFJBDR-UHFFFAOYSA-N	201.255	-1.289	0	40	BAAB	
CNCC(=O)N1CCN(CCO)CC1	35609633	UDKHGMOOZZGKDM-UHFFFAOYSA-N	201.270	-1.658	0	40	BAAB	
C[C@H](O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	142127993	NAOMOQZOYKZXAQ-WHFBIAKZSA-N	219.193	-1.199	0	40	BAAB	
COCC(=O)NC[C@]1(O)CCNC[C@H]1O	257256722	KMPFFMDMKAOLKS-VXNVDRBHSA-N	218.253	-2.166	0	40	BAAB	
CN1C(=O)CO[C@@H]2CCN(S(C)(=O)=O)C[C@@H]21	257264339	LTYPVXHZFVGYTB-JGVFFNPUSA-N	248.304	-1.123	0	40	BAAB	
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@H](O[N+](=O)[O-])CO[C@@H]12	3872966	MOYKHGMNXAOIAT-ZXXMMSQZSA-N	236.136	-1.062	0	40	BAAB	
O[C@@H]1CO[C@](O)(CN2CCOCC2)[C@H](O)[C@@H]1O	5496244	ATMWVQZPUIFAQM-ZYUZMQFOSA-N	249.263	-2.880	0	40	BAAB	
O=C(NCCCO)C(=O)Nc1c[nH]ccc1=O	44920396	JWSTYBMNWWEPQX-UHFFFAOYSA-N	239.231	-1.188	0	40	BAAB	
OC[C@H]1O[C@@H](c2cnc(O)nc2O)[C](O)[C@@H]1O	1560403798	GSSDVYVBLCAPOT-XAHCXIQSSA-N	243.195	-1.415	0	40	BAAB	
O=C1O[C@H]([C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H]1O	4403640	VIVCRCODGMFTFY-MDMQIMBFSA-N	208.166	-3.652	0	40	BAAB	biogenic,in-vitro
O=C(NCO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4578796	FBGRIYCFYCOXHX-ZXXMMSQZSA-N	225.197	-4.512	0	40	BAAB	
COCCS(=O)(=O)N1CC(C(=O)O)C1	70569419	XFIIAFHZFNPMFQ-UHFFFAOYSA-N	223.250	-1.021	0	40	BAAB	
Nc1ccn([C@H]2CO[C@H](CO)O2)c(=O)n1	1642844	RXRGZNYSEHTMHC-RQJHMYQMSA-N	213.193	-1.311	0	40	BAAB	biogenic,investigational
CO[C@H]1O[C@@H](CO)[C@@H](OC(C)=O)[C@@H](O)[C@H]1O	4721255	OWCIMOLLDRPCDP-ABXGFROZSA-N	236.220	-1.997	0	40	BAAB	
CN1C(=O)N(C)[C@@H]2NNC(=S)N(C)[C@@H]21	85754	TYFPRPPVBNEGDJ-CRCLSJGQSA-N	215.282	-1.040	0	40	BAAB	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1O	405339	UIJSURSVLVISBO-JSKYLQRQSA-N	244.203	-2.117	0	40	BAAB	
O=P(O)(O)CN(CCO)CP(=O)(O)O	5178806	YAWYUSRBDMEKHZ-UHFFFAOYSA-N	249.096	-1.449	0	40	BAAB	
O=C(O)[C@@H](CS(=O)(=O)O)S(=O)(=O)O	5340116	RRDDXOPJBKBXPK-UWTATZPHSA-N	234.207	-1.785	0	40	BAAB	
CN(C)[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	104251181	UNIOAPGQAGSMOR-CBQIKETKSA-N	207.226	-2.652	0	40	BAAB	
CCOC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	184478	PFMXTUFEXPOPKQ-NTSWFWBYSA-N	228.208	-1.460	0	40	BAAB	
O=C(O)[C@@H]1[C@@H]2O[C@H]([C@H]1C(=O)O)[C@@H]1O[C@H]21	4811873	FMRCEJUVGXALMV-NTNHSIQDSA-N	200.146	-1.064	0	40	BAAB	
NN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	6759619	SVUQNTHURGOLHI-IUYQGCFVSA-N	207.280	-1.784	0	40	BAAB	
O=C(O)CC[C@H]1NC(C2CNC2)=NNC1=O	91690055	JATBLKVQFLWRMC-ZCFIWIBFSA-N	226.236	-1.528	0	40	BAAB	
O=C(O)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1	969509	KXUHDDGHQOKAAP-UHFFFAOYSA-N	213.149	-2.122	0	40	BAAB	biogenic
NC(=O)NC(=O)c1nc2nonc2[nH]c1=O	3014560	FNVVQBMNPYTLFH-UHFFFAOYSA-N	224.136	-1.885	0	40	BAAB	
O=c1[nH]c(O)nnc1[C@@H](O)[C@@H](O)[C@@H](O)CO	35193491	IRHVDTOBGAGTEF-MDZRLIFHSA-N	233.180	-3.382	0	40	BAAB	
O=CN(CCO)[C@H]1CS(=O)(=O)C[C@H]1O	217402660	NGJSEHARCACDMB-NKWVEPMBSA-N	223.250	-2.405	0	40	BAAB	
CCS[C]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1560405363	NYOLIRMFBSLTRR-MVIOUDGNSA-N	223.270	-1.297	0	40	BAAB	
NS(=O)(=O)CC[C@H]1NC(=O)NC1=O	1758412	OXVMIFJNZNPIOJ-GSVOUGTGSA-N	207.211	-2.127	0	40	BAAB	in-vitro
NNC(=S)NCCNC(=S)NN	5828273	OCODKEGXDNJQND-UHFFFAOYSA-N	208.316	-2.338	0	40	BAAB	
CC(=O)N1[C@@H](O)[C@@H](O)N(C(C)=O)[C@H](O)[C@@H]1O	4529948	ZDFYRCHFKWTENV-ODANAHCNSA-N	234.208	-3.029	0	40	BAAB	
CO[C@@H]1O[C@@H]([C@H](C)O)[C@H](O)[C@H](O)[C@@H]1O	5047991	PNWOVLBMFHSUMR-IXEAHQSFSA-N	208.210	-2.179	0	40	BAAB	
NC(=O)CC[C@@H](N)C(=O)NCC(=O)O	5500823	JEFZIKRIDLHOIF-SCSAIBSYSA-N	203.198	-2.220	0	40	BAAB	endogenous,in-man
COC(=O)[C@H](CS(N)(=O)=O)NC(C)=O	1721558	DAGQZGBWFFPPLU-YFKPBYRVSA-N	224.238	-2.047	0	40	BAAB	
O=c1n[n+]([O-])ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5189519	WFWMIUSHSIJAKH-WNJXEPBRSA-N	245.191	-3.512	0	40	BAAB	
C[C@@H](O)[C@@H](NCc1cnc(N)nc1)C(=O)O	218766983	DUTCUKGXEFBLPG-IYSWYEEDSA-N	226.236	-1.018	0	40	BAAB	
O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O	1560405157	FLWPCLKWKDZEEI-LRSIOOPHSA-N	208.122	-1.795	0	40	BAAB	
O=c1cnn2c(n1)O[C@H]1[C@H](O)[C@H](CO)O[C@H]12	1859286	WRVHEZGAAATNQH-HTPUFBNKSA-N	227.176	-2.350	0	40	BAAB	
N=c1ccn2c(n1)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]12	3830221	BBDAGFIXKZCXAH-YTQLPXDHSA-N	225.204	-1.626	0	40	BAAB	
O=C1N[C@@H]2C[C@](CO)(O1)[C@@H](O)[C@@H](O)[C@@H]2O	169748368	FTAQFNFNHWVZOF-KYGLGHNPSA-N	219.193	-2.688	0	40	BAAB	
COCC(=O)Nc1cc(=O)n(C)c(=O)n1C	2711310	LXMQKIGUQCIPTK-UHFFFAOYSA-N	227.220	-1.331	0	40	BAAB	
Cc1nn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4876923	LXHOFEUVCQUXRZ-DSYKOEDSSA-N	243.219	-2.119	0	40	BAAB	
O=S1(=O)C[C@H]2NNC(=S)N[C@@H]2C1	40168062	HGHVADAFRGHPRE-QWWZWVQMSA-N	207.280	-1.866	0	40	BAAB	
O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1n1cnnc1	102050366	FUZVBSJTMVLHGW-XAMCCFCMSA-N	232.199	-1.148	0	40	BAAB	
NC(=O)CN1CCN(CC(N)=O)CC1	20462563	BHBAKSDWIOKCRU-UHFFFAOYSA-N	200.242	-2.425	0	40	BAAB	
COC(=O)[C@@H]1CN(C(=O)CN)CCN1C(C)=O	79418604	WKYOZBYRJLCOQJ-QMMMGPOBSA-N	243.263	-1.823	0	40	BAAB	
O=C(O)c1cc2n(n1)CCNS2(=O)=O	1535370276	SAJRZJDZXPWXGC-UHFFFAOYSA-N	217.206	-1.127	0	40	BAAB	
CC(=O)NCCC(=O)N[C@H](CC(=O)O)C(=O)O	2124216	VKVCBIXINVBMOK-ZCFIWIBFSA-N	246.219	-1.443	0	40	BAAB	biogenic
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1	16969357	UHDGCWIWMRVCDJ-JPCMASIJSA-N	243.219	-2.563	0	40	BAAB	in-vitro
Cc1cn([C@H]2O[C@H]3CO[C@H]2[C@@H]3O)c(=O)[nH]c1=O	104265381	BCUVWGJGILTRJT-XQXXSGGOSA-N	240.215	-1.498	0	40	BAAB	
CO[C@H]1CS(=O)(=O)C[C@H]1NCC(=O)O	4298570	YAJFFFKVZOWLMX-RITPCOANSA-N	223.250	-1.527	0	40	BAAB	in-vitro
O=S1(=O)C[C@@H]2NC(=S)N(CCO)[C@H]2C1	12175536	YXXLANKANAIEAD-WDSKDSINSA-N	236.318	-1.666	0	40	BAAB	
Cn1c(CC(=O)O)nnc1S(C)(=O)=O	26466997	SCLRNAIUYYHDHK-UHFFFAOYSA-N	219.222	-1.154	0	40	BAAB	
O=C(O)[C@@H]1[C@H](CO)[C@H]2CS(=O)(=O)C[C@@H]21	96532921	IFJAZPAUUQXABX-MVIOUDGNSA-N	220.246	-1.030	0	40	BAAB	
CC[C@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)C(=O)O	2314938	BSZFUFJEQWHURV-RRKCRQDMSA-N	237.277	-1.403	0	40	BAAB	
CC(C)C[C@@H](N)C(=O)N[C@H](CO)C(=O)O	4556685	XGDCYUQSFDQISZ-RNFRBKRXSA-N	218.253	-1.079	0	40	BAAB	endogenous,in-man
O=P(O)(O)CN(CO)CP(=O)(O)O	5494317	RHYAXTRPVUDBMT-UHFFFAOYSA-N	235.069	-1.491	0	40	BAAB	
O[C@H]([C@@H]1COCO1)[C@@H]1OCO[C@H]1[C@H]1COCO1	5600607	OJFAMWOXPOSMSR-MBXMOIHESA-N	248.231	-1.165	0	40	BAAB	
COC(=O)CNC(=O)[C@H]1CCS(=O)(=O)C1	35163934	LLNSUQXPIVLRPJ-LURJTMIESA-N	235.261	-1.290	0	40	BAAB	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(N)nc1=O	38255301	ICLOFHWYJZIMIH-XLPZGREQSA-N	241.247	-1.225	0	40	BAAB	
O=c1ccn([C@@H]2OC[C@H](O)[C@H]2O)c(=O)[nH]1	39097582	UIYGLPAAPTWXPZ-UBKIQSJTSA-N	214.177	-2.213	0	40	BAAB	
COC1=C(OC)[C@@H]([C@H](O)CO)OC1=O	1762927	PLFZSHMRIUGRDH-RFZPGFLSSA-N	204.178	-1.231	0	40	BAAB	biogenic
C[C@@H](O)C(=O)NCC(=O)O[C@H](C)C(=O)O	238417490	WESDLHZPQMLVPM-RFZPGFLSSA-N	219.193	-1.500	0	40	BAAB	
CNC1=CCN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1	1570009239	PVTVRWAMJOHECX-LKEWCRSYSA-N	243.263	-1.459	0	40	BAAB	
Nc1nc(=O)c2nc(CC(=O)O)c(=O)[nH]c2[nH]1	1595134	FJVAVKILJZVYOM-UHFFFAOYSA-N	237.175	-1.784	0	40	BAAB	
Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	5784089	OZQDLJNDRVBCST-SHUUEZRQSA-N	244.207	-3.168	0	40	BAAB	in-vivo
O=c1c(=NNc2nnn[nH]2)c(=O)c2ccccc12	15636573	KPMKFZADMYKOGO-UHFFFAOYSA-N	242.198	-1.123	0	40	BAAB	
N[C@H](CCn1cnc2c(=O)[nH]cnc21)C(=O)O	5105863	OIEDYRFFLGFJSY-RXMQYKEDSA-N	237.219	-1.078	0	40	BAAB	
O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	13522679	HSNZZMHEPUFJNZ-HJEFZAFNSA-N	210.182	-4.016	0	40	BAAB	in-man
C[C@@H](C(=O)NCC(=O)NC1CC1)S(C)(=O)=O	47772490	SXLIHZOOABRNNU-LURJTMIESA-N	248.304	-1.186	0	40	BAAB	
CC(NCCCO)=C1C(=O)NC(=O)NC1=O	95549036	CLIQGOWGELUMNY-UHFFFAOYSA-N	227.220	-1.402	0	40	BAAB	
C[C@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)NC(=O)[C@@H]12	226628303	DXIMXKNZIUAAQU-FXUQCPSJSA-N	209.201	-1.035	0	40	BAAB	
CC[C@@H](N)C(=O)NC1CS(=O)(=O)C1	307379332	YMWCDHNTBMRDMV-ZCFIWIBFSA-N	206.267	-1.363	0	40	BAAB	
CC(=O)NCC(=O)N1CCC[C@@H](C(N)=O)C1	68517730	YHRSKNJEDPFPTG-MRVPVSSYSA-N	227.264	-1.154	0	40	BAAB	
CC[C@H]1C(=O)NCCN1C(=O)[C@H]1CNCCO1	104145242	SOSKGICXCPZWPH-DTWKUNHWSA-N	241.291	-1.288	0	40	BAAB	
CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	4303636	KRABAWXNIPSDEF-CIQUZCHMSA-N	249.263	-2.033	0	40	BAAB	
O=S1(=O)C[C@H]2NC(=S)N(CCO)[C@H]2C1	12175539	YXXLANKANAIEAD-RITPCOANSA-N	236.318	-1.666	0	40	BAAB	
O=C(O)Cn1nnnc1CN1CCOCC1	12363418	MPCICFLJQGKRJO-UHFFFAOYSA-N	227.224	-1.410	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2nnc(S)nc21	101379188	PTHRVFWIIFUAPL-UHFFFAOYSA-N	211.206	-1.300	0	40	BAAB	
C[C@H](O)[C@@H](NCc1cnc(N)nc1)C(=O)O	218767022	DUTCUKGXEFBLPG-CAHLUQPWSA-N	226.236	-1.018	0	40	BAAB	
COCCNC(=O)CN(C)S(C)(=O)=O	22606405	LCFSNHDIHUIANM-UHFFFAOYSA-N	224.282	-1.360	0	40	BAAB	
NC(=O)NC(=O)CCCN1CCNC(=O)C1	65949476	KIVGWRHZPNNUPE-UHFFFAOYSA-N	228.252	-1.607	0	40	BAAB	
COCCNC(=O)CN(C)CC(=O)NC1CC1	15572250	GPBBUUOWXQVDJL-UHFFFAOYSA-N	243.307	-1.041	0	40	BAAB	
CN1CCN(C(=O)C[C@H]2NCCNC2=O)CC1	22183431	WVMOZEALQAVQDR-SECBINFHSA-N	240.307	-1.762	0	40	BAAB	
N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	34248194	LLIPTMWIZVIUSX-IHBLQFBFSA-N	243.219	-2.886	0	40	BAAB	
CN(CN(CN(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	100495025	ACIRFIQPIADKHQ-UHFFFAOYSA-N	238.160	-1.358	0	40	BAAB	
CCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO	253683044	DUKKBXHYYSHSAI-XGEHTFHBSA-N	205.254	-1.844	0	40	BAAB	
NC(=O)c1n[nH]c([C@@H]2C[C@@H](O)[C@@H](CO)O2)n1	8648908	SRNSFMGDTIWEPI-MROZADKFSA-N	228.208	-1.913	0	40	BAAB	
NC(=O)C[C@H](NC(=O)CO)C(=O)OCC(=O)O	2060999738	WKQOPUDUFAAICL-BYPYZUCNSA-N	248.191	-3.033	0	40	BAAB	
CS(=O)(=O)NCCNC(=O)c1nonc1N	2470105	IIEBEWBCEDDTJL-UHFFFAOYSA-N	249.252	-2.069	0	40	BAAB	
NC1=NC(=O)[C@H](CC(=O)NCC(=O)O)S1	2488977	QKFXDAWDCWLXSL-VKHMYHEASA-N	231.233	-1.466	0	40	BAAB	
O=c1[nH]cc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5022260	PTJWIQPHWPFNBW-VZFHVOOUSA-N	244.203	-2.783	0	40	BAAB	
C[C@H](N)C(=O)NC[C@@H]1CCS(=O)(=O)C1	38083708	XJTMDRFRVHTUHI-BQBZGAKWSA-N	220.294	-1.116	0	40	BAAB	in-vitro
CCC[C@H](NC(=O)CNC(=O)CN)C(=O)O	1591036	KBDWKOAEUYNCAW-LURJTMIESA-N	231.252	-1.569	0	40	BAAB	
N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@H](CO)[C@H]1O	3862304	BBDAGFIXKZCXAH-JBBNEOJLSA-N	225.204	-1.626	0	40	BAAB	biogenic
O=C1N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	4611599	OGXZKGPIPOPCFT-DSOBHZJASA-N	205.166	-2.466	0	40	BAAB	
O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4934102	ZXFPQLYUODNTFK-MVIOUDGNSA-N	244.203	-2.783	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(=O)NN1	13511528	UNVXIVBUIPAQRL-UHFFFAOYSA-N	236.191	-2.120	0	40	BAAB	
CS(=O)(=O)c1cnn(CCO)c1N	87196326	FQDIWUBOBQKDFU-UHFFFAOYSA-N	205.239	-1.139	0	40	BAAB	
CNC(=O)N1CCNC[C@]2(CNC(=O)C2)C1	96238331	SPOXWYDKVBRSBC-SNVBAGLBSA-N	226.280	-1.263	0	40	BAAB	
Nc1nnc([C@H](O)[C@@H](O)[C@@H](O)CO)s1	308455713	BMXOGRUKYCYBGX-YVZJFKFKSA-N	221.238	-2.132	0	40	BAAB	
CN1C[C@@]2(CCCN(C[C@@H](O)CO)C2)C1=O	585099618	SIKXSEVMXRLCKA-MWLCHTKSSA-N	228.292	-1.106	0	40	BAAB	
NC(N)(CO)COCOC(N)(N)CO	19320721	YDBXPRXLVSCVRC-UHFFFAOYSA-N	210.234	-3.853	0	40	BAAB	
CC1(C)[C@]2(C(=O)O)C(=O)NC(=O)[C@@]12C(=O)O	100502665	KKJZIXCWOBIQCT-RKDXNWHRSA-N	227.172	-1.175	0	40	BAAB	
Nc1ccn([C@@H]2C[C@H](N)[C@H](CO)O2)c(=O)n1	5551931	LDQAHTVPOZCQNH-HAFWLYHUSA-N	226.236	-1.567	0	40	BAAB	
Nc1ccn([C@@H]2OC(CO)=C[C@H]2O)c(=O)n1	33966560	VQMYKNBUURJYAP-HTRCEHHLSA-N	225.204	-1.409	0	40	BAAB	in-vitro
CN1CCC[C@@](O)(CN2CCNC(=O)C2)C1	46087355	MYHQJFZGQKBQBM-NSHDSACASA-N	227.308	-1.125	0	40	BAAB	
CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4557111	LZFNFLTVAMOOPJ-CJZRUXIPSA-N	210.251	-1.851	0	40	BAAB	
COC(=O)[C@@]12COC(=O)[C@H]1COC2=O	1723459	BNKMNKFPGOMDNN-SPGJFGJESA-N	200.146	-1.124	0	40	BAAB	
O=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]12	4529547	UUGITDASWNOAGG-PXBUCIJWSA-N	226.188	-1.745	0	40	BAAB	
CN(C)CCNC(=O)COCC(=O)O	4784784	GFIBZNSBILUPDX-UHFFFAOYSA-N	204.226	-1.235	0	40	BAAB	
NC(=O)CN1CCN(C[C@@H](O)C2CC2)CC1	85436827	SWLARXJOMBPYGP-SNVBAGLBSA-N	227.308	-1.140	0	40	BAAB	
Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	12336758	UHDGCWIWMRVCDJ-YTQLPXDHSA-N	243.219	-2.563	0	40	BAAB	
O=C(O)CNC(=O)C(=O)N[C@H](CO)C(=O)O	2090498	USSGVMDFOPENJO-GSVOUGTGSA-N	234.164	-3.251	0	40	BAAB	biogenic
O=C1CC[C@@H](N2C(=O)CCC2=O)C(=O)N1	5133398	HHSYPPYKDPFHGB-RXMQYKEDSA-N	210.189	-1.059	0	40	BAAB	
CN1C(=O)NC2(CCN(CC(N)=O)CC2)C1=O	8769238	LBXCHPGQCLLBRP-UHFFFAOYSA-N	240.263	-1.512	0	40	BAAB	
CCN1CCN(S(=O)(=O)CCN)CC1	11755707	QOIBZJVZWHKZMU-UHFFFAOYSA-N	221.326	-1.088	0	40	BAAB	
NC(=O)CN1CCO[C@@H](C(=O)N2CCCC2)C1	1889102325	PIYDIOHOIDZOKC-SECBINFHSA-N	241.291	-1.205	0	40	BAAB	
C[C@@H](NC=O)C(=O)N[C@H](CC(=O)O)C(=O)O	1576058	LHABKUQGILYABA-RFZPGFLSSA-N	232.192	-1.835	0	40	BAAB	
NNC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1	5613046	SVAWEILXIICZGV-QWWZWVQMSA-N	207.280	-1.282	0	40	BAAB	
O=[N+]([O-])NC1=N[C@H]2N=C3NONC3=N[C@H]2N1	16382889	WGSCVAKZPHPRBU-XIXRPRMCSA-N	226.156	-2.771	0	40	BAAB	
O=C(O)CN1C(=O)N[C@@]2(CCCNC2)C1=O	72417664	FQLCNPVUGHXOKA-SECBINFHSA-N	227.220	-1.255	0	40	BAAB	
Nc1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	3830252	NMUSYJAQQFHJEW-FSIIMWSLSA-N	244.207	-3.168	0	40	BAAB	
OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O	13761953	HAIWUXASLYEWLM-ZFYZTMLRSA-N	210.182	-3.859	0	40	BAAB	
O=c1[nH]nc2cc(N3CCNCC3)ncn12	85419441	NGUIHVGECUEGIH-UHFFFAOYSA-N	220.236	-1.173	0	40	BAAB	
Nc1nc(F)nc2c1ncn2C[C@@H](O)CO	1578382	NNSLNSQKMSZFJM-SCSAIBSYSA-N	227.199	-1.099	0	40	BAAB	
COC(=N)C1=C[C@@H](O)[C@@H](O)[C@@H](CO)O1	100050336	ZZYBFRMUWNOGKV-QPPQHZFASA-N	203.194	-1.393	0	40	BAAB	
Nc1nc(OC[C@H](O)CO)c2n[nH]nc2n1	3855428	CYOXVQQCSMVVJH-GSVOUGTGSA-N	226.196	-1.938	0	40	BAAB	
Cn1ccnc1SC(C(N)=O)C(N)=O	5613307	CIBUBDUCQHKFAF-UHFFFAOYSA-N	214.250	-1.149	0	40	BAAB	
Cn1nc(C(=O)O)cc1C(=O)NCCN	20313019	MGJHENRHCGTZHB-UHFFFAOYSA-N	212.209	-1.193	0	40	BAAB	
CNC(=O)CN(C)C(=O)CNC(=O)NC1CC1	49085746	FBFFZVCAFSXAMJ-UHFFFAOYSA-N	242.279	-1.348	0	40	BAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]1	5541271	UIYWFOZZIZEEKJ-IHBLQFBFSA-N	246.194	-1.875	0	40	BAAB	
CNC(=O)C(=O)NCCCN1CCOCC1	19831213	PNKXJDSLOFRXGR-UHFFFAOYSA-N	229.280	-1.429	0	40	BAAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2N)nn1	1549159145	COXHXRCRSFVSEK-DJLDLDEBSA-N	228.252	-1.489	0	40	BAAB	
COCCO[C@H](C)C(=O)[C@@H](O)S(=O)(=O)O	1758499	ANSCAGKCMVALIV-VDTYLAMSSA-N	242.249	-1.187	0	40	BAAB	
O=C(O)C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4530778	BZZCQGGHDQIPST-WJXDMDLASA-N	208.166	-2.739	0	40	BAAB	
Nc1nc(F)nc2c1ncn2C[C@H](O)CO	6599603	NNSLNSQKMSZFJM-BYPYZUCNSA-N	227.199	-1.099	0	40	BAAB	
C[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](O)[C@@H]1O	28002556	YSNABXSEHNLERR-YQHTUYAKSA-N	245.210	-1.396	0	40	BAAB	
C[C@@H](O)CNC(=O)C(=O)NC[C@@H](C)O	1723335	OZLOFBWCGIVGSM-PHDIDXHHSA-N	204.226	-2.020	0	40	BAAB	
COC(=O)[C@@H](CCCNC(=N)N)N[N+](=O)[O-]	56955940	CYUKTRXBNIAEBL-RXMQYKEDSA-N	233.228	-1.427	0	40	BAAB	
NCCN1CCCNCCNCCNCCC1	68606283	XUBCMWMYIPGUGV-UHFFFAOYSA-N	243.399	-1.190	0	40	BAAB	
CC(C)(CNC1CS(=O)(=O)C1)C(N)=O	393669967	JBPWXWRVXXNAJP-UHFFFAOYSA-N	220.294	-1.116	0	40	BAAB	
O=C(NC(CO)(CO)CO)c1ccc(=O)oc1	540745	FMYFMXQBMUAKHI-UHFFFAOYSA-N	243.215	-1.915	0	40	BAAB	
C1CN(c2nc3nonc3n3nnnc23)CCO1	2274494	OHQGMFPFXJCCPW-UHFFFAOYSA-N	248.206	-1.108	0	40	BAAB	
CC(=O)NC1=N[C@@H]2[C@H](N=CN2C(C)=O)C(=O)N1	29786470	OYSJMAILDVSKQJ-BQBZGAKWSA-N	237.219	-1.807	0	40	BAAB	
CC(=O)N1CCN([C@H]2CNC[C@@H]2O)CC1	82524026	VSSRLBLBIMAVSO-UWVGGRQHSA-N	213.281	-1.517	0	40	BAAB	
CN1C[C@@H](N[C@@H]2CC(=O)NC2=O)CCC1=O	82756769	RASGTUCPNNDEEF-NKWVEPMBSA-N	225.248	-1.388	0	40	BAAB	
CC(=O)N1CCN(CC(N)=O)C[C@@H](C(N)=O)C1	257230001	GAHWTEJUVHRDCO-MRVPVSSYSA-N	242.279	-2.263	0	40	BAAB	
COC(=O)[C@]12COC(=O)[C@H]1COC2=O	1723458	BNKMNKFPGOMDNN-VHWMUFPASA-N	200.146	-1.124	0	40	BAAB	
CC(O)(O)COC(=O)[C@H]1CCC(=O)N1	4671218	RFAJLNNRHWMGGA-RXMQYKEDSA-N	203.194	-1.491	0	40	BAAB	
CC(=O)O[C@@H](C(N)=O)[C@@H](OC(C)=O)C(=O)O	1725813	VOUFRFNBAKXREI-PHDIDXHHSA-N	233.176	-1.580	0	40	BAAB	
C[C@@H](O)CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	2712782	GSCKFLDBJNPUOJ-RXMQYKEDSA-N	227.220	-1.897	0	40	BAAB	
NC1=N[C@H]2[C@H](N=CN2COCCO)C(=O)N1	3956916	NUOLWRYRDZGNKO-NTSWFWBYSA-N	227.224	-2.564	0	40	BAAB	
O=S(=O)(O)c1nc[n+]([O-])c2[nH]cnc12	4771925	NEBHKRRJVGTSRX-UHFFFAOYSA-N	216.178	-1.162	0	40	BAAB	
CN(C)CCn1cnc2c1C(=O)NC(=O)[C@H]2N	20101592	CDERCPMEMWDLLU-LURJTMIESA-N	237.263	-1.286	0	40	BAAB	
Nc1nc(O)nc(O)c1S(=O)(=O)O	5353111	ZBYPKPGOGVNNCC-UHFFFAOYSA-N	207.167	-1.283	0	40	BAAB	
NC(C(=O)NCC(=O)O)C(=O)NCC(=O)O	101175284	CKDATRPSCCKADB-UHFFFAOYSA-N	233.180	-3.285	0	40	BAAB	in-vitro
CNC[C@H](O)COCCOC[C@@H](O)CNC	149673254	XPUZQNOOYRZVMJ-UWVGGRQHSA-N	236.312	-1.820	0	40	BAAB	
OC[C@@H](O)[C@H](O)[C@H](O)Cc1ccc(O)cc1O	5374455	MAYSEKQVVLMVAC-GMTAPVOTSA-N	244.243	-1.285	0	40	BAAB	
NS(=O)(=O)N1CCC(C(=O)O)CC1	19483131	RHSCFCIWXIKLFP-UHFFFAOYSA-N	208.239	-1.014	0	40	BAAB	in-vitro
Cn1nnc(N2C[C@@H](C(N)=O)CC2=O)n1	45887897	MNZOIKVWBMNZIH-BYPYZUCNSA-N	210.197	-1.952	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C1NCCCN1	408722758	GCEMVBUKGXNXIJ-DKXJUACHSA-N	236.268	-3.669	0	40	BAAB	
O=C(O)CNC(=O)CNc1n[nH]c(=O)[nH]c1=O	2581481	SYOWHTRETFMRLX-UHFFFAOYSA-N	243.179	-2.929	0	40	BAAB	
CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	4303637	KRABAWXNIPSDEF-GENCIFFESA-N	249.263	-2.033	0	40	BAAB	
CCC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	4692106	RTEOJYOKWPEKKN-VDTAYCBBSA-N	235.236	-2.688	0	40	BAAB	
NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CN1	17061764	LJIRBXZDQGQUOO-ARQDHWQXSA-N	246.223	-3.277	0	40	BAAB	
O=C1NC(=O)C23C(=O)NC(=O)C12[C@@H]1C=C[C@@H]3CC1	102942954	PXLZWEXXRPTWHY-UOTSCLDDSA-N	246.222	-1.132	0	40	BAAB	
O=CN1CCN([C@@H]2CCS(=O)(=O)C2)C(=O)C1	217397038	NFVGAZGMJZCOLC-MRVPVSSYSA-N	246.288	-1.526	0	40	BAAB	
CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O	2561137	WITCOKQIPFWQQD-FSPLSTOPSA-N	231.252	-1.586	0	40	BAAB	endogenous,in-man
Nc1nc2ncn(C[C@@H](O)CO)c2c(=O)[nH]1	8653312	CITNURIPFANLSS-SCSAIBSYSA-N	225.208	-1.945	0	40	BAAB	
NC(=O)NC(=O)C[C@@H]1NC(=O)NC1=O	1738553	RSXYWAQLJRDHHM-REOHCLBHSA-N	200.154	-2.221	0	40	BAAB	
CC1(C)O[C@@H]2[C@H](O[C@@H](CO)[C@@H](O)[C@H]2O)O1	4831481	BMUGOMQMHSTJSC-FMGWEMOISA-N	220.221	-1.423	0	40	BAAB	
O=C(O)CCNc1n[nH]c(=O)[nH]c1=O	1044112	XNGPOEDDHLRSKP-UHFFFAOYSA-N	200.154	-1.655	0	40	BAAB	in-vitro
O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	6599342	RPQZTTQVRYEKCR-FKSUSPILSA-N	228.204	-2.145	0	40	BAAB	
NC(=O)C(NC(=O)NCC(F)(F)F)C(N)=O	29727622	NQQQCQZKVVWBST-UHFFFAOYSA-N	242.157	-1.813	0	40	BAAB	
N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	34248196	LLIPTMWIZVIUSX-MLQRGLMKSA-N	243.219	-2.886	0	40	BAAB	
N[C@@H]1CCN(c2nccn3c(=O)[nH]nc23)C1	72238903	PMKQBMSJTDDQSH-ZCFIWIBFSA-N	220.236	-1.045	0	40	BAAB	
O=C1NCCC[C@H]1C(=O)NC[C@H](O)CO	192450	VKCQJUULFAMNLJ-NKWVEPMBSA-N	216.237	-2.018	0	40	BAAB	
O=C1C=C([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	1603966	FFLUMYXAPXARJP-IHBLQFBFSA-N	229.188	-2.949	0	40	BAAB	
Cc1cc(N)nc(=O)n1[C@H]1C[C@H](O)[C@H](CO)O1	1709544	CXVNURPOCZYHLQ-ACLDMZEESA-N	241.247	-1.225	0	40	BAAB	
CCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4692109	RTEOJYOKWPEKKN-CZDFEVGMSA-N	235.236	-2.688	0	40	BAAB	
CNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	4110793	FTGXBHVAKXUVFB-RXMQYKEDSA-N	213.280	-1.277	0	40	BAAB	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c(=O)n1	6524890	PKOBNLOZXOHYOP-XVFCMESISA-N	245.210	-1.586	0	40	BAAB	
CC(=O)NC1=N[C@@H]2[C@@H](N=CN2C(C)=O)C(=O)N1	29786466	OYSJMAILDVSKQJ-RQJHMYQMSA-N	237.219	-1.807	0	40	BAAB	
CC(C)(CO)N1C(=O)N[C@H]2NC(=O)N[C@H]21	203992	CHINQLIDNHMXPU-UHNVWZDZSA-N	214.225	-1.253	0	40	BAAB	
Nn1cnn2c(SCC(=O)O)nnc12	1023510	OHIDZRAKHGTFHJ-UHFFFAOYSA-N	214.210	-1.184	0	40	BAAB	
CC(=O)N1[C@@H](O)[C@H](O)N(C(C)=O)[C@H](O)[C@@H]1O	4529946	ZDFYRCHFKWTENV-DKXJUACHSA-N	234.208	-3.029	0	40	BAAB	
CC(CO)(CO)NC(=O)c1ccc(O)nn1	9680397	IUJAGQMPHRIZTR-UHFFFAOYSA-N	227.220	-1.345	0	40	BAAB	
CNC(=O)CNC(=O)CNC(=O)C1CC1	47470448	LTLIYIYZALDVDD-UHFFFAOYSA-N	213.237	-1.625	0	40	BAAB	
Cn1nnc(-c2cnn(C)c2S(N)(=O)=O)n1	82049768	UEPZNFSFXYSLKP-UHFFFAOYSA-N	243.252	-1.742	0	40	BAAB	
CC(=O)N1C(=O)N(C(C)=O)[C@H](O)[C@H]1O	52917	WNAHKWXAFJUDOZ-PHDIDXHHSA-N	202.166	-1.546	0	40	BAAB	
NNc1ccc(-n2ncc(C(N)=O)c2N)nn1	1580560	KZUYOYNZAPIJHA-UHFFFAOYSA-N	234.223	-1.371	0	40	BAAB	
OC[C@H]1O[C@@](O)(CN2CCOCC2)[C@@H](O)[C@@H]1O	25721643	WEFIJUJCAJBJLB-IMSYWVGJSA-N	249.263	-2.880	0	40	BAAB	
C[C@H]1CC[C@@H](C(=O)NCCS(N)(=O)=O)O1	87969366	QAWBGECETAZFIS-BQBZGAKWSA-N	236.293	-1.041	0	40	BAAB	
O=C(O)CC[C@H](NC(=O)CO)C(=O)O	146662849	QPYFKXPFVVTXMC-BYPYZUCNSA-N	205.166	-1.587	0	40	BAAB	
O=C1N[C@@H]2NC(=S)N[C@H]2N1CCO	1249940	TXVGNHQWCDVSCI-IMJSIDKUSA-N	202.239	-1.866	0	40	BAAB	biogenic
Cn1cc(NC(=O)CO)c(=O)n(C)c1=O	1627333	BEBIKFZCOBFUMY-UHFFFAOYSA-N	213.193	-1.985	0	40	BAAB	
CC[C@@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O	4761954	NBEVEIBTTXZBJC-PBXRRBTRSA-N	204.226	-1.326	0	40	BAAB	
CN(C[C@@H](O)[C@H](O)CN(C)N=O)N=O	5437323	VALUYZDZDZOMIM-PHDIDXHHSA-N	206.202	-1.065	0	40	BAAB	
O=CN1CCN(CC2(O)CCNCC2)CC1	71533271	JSLRBJUWXDAYBB-UHFFFAOYSA-N	227.308	-1.125	0	40	BAAB	
O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1CCO	169599731	ISKZEUQQPPVQNW-NGJRWZKOSA-N	209.201	-1.083	0	40	BAAB	
O=S(=O)(CCO)CS(=O)(=O)CCO	5113716	FBKUSAIWUANQNH-UHFFFAOYSA-N	232.279	-2.242	0	40	BAAB	
COC(=O)C[C@@](O)(C(=O)O)C(=O)OC	90513884	FETDIFFICNMXPP-SSDOTTSWSA-N	206.150	-1.462	0	40	BAAB	
CN1CCO[C@@H]2CN(Cc3n[nH]c(=O)[nH]3)C[C@@H]21	92619167	FIUNAUVGSNWGQV-JGVFFNPUSA-N	239.279	-1.387	0	40	BAAB	
CNC(=O)c1cn(CC2(O)CCNCC2)nn1	96530292	DYBLEPFNWIUPML-UHFFFAOYSA-N	239.279	-1.248	0	40	BAAB	
CN1CCN(CC2C(=O)NC(=O)NC2=O)CC1	100164566	GUWDDZAUSUURIU-UHFFFAOYSA-N	240.263	-1.784	0	40	BAAB	
C[C@@H]1O[C@H](O)[C@@](C)(O)[C@](C)(O)[C@]1(C)O	101184583	NGMYPJRGPXUELT-OFPUPOEVSA-N	206.238	-1.024	0	40	BAAB	
C[C@@H](O)C(=O)N[C@H](CC(N)=O)C(=O)O	238418644	KKPWOCSGTDIOHE-QWWZWVQMSA-N	204.182	-2.188	0	40	BAAB	
c1nnn(Cc2nnn(Cc3nn[nH]n3)n2)n1	409076721	BZLGCIBZHXJUFV-UHFFFAOYSA-N	234.187	-2.731	0	40	BAAB	
Cc1nn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4876920	LXHOFEUVCQUXRZ-ACZMJKKPSA-N	243.219	-2.119	0	40	BAAB	biogenic
O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	6524831	DRTQHJPVMGBUCF-ZAKLUEHWSA-N	244.203	-2.852	0	40	BAAB	biogenic,in-vivo
Nc1nc(S(N)(=O)=O)nc2[nH]cnc12	4707332	BCVILSNVWGSYFL-UHFFFAOYSA-N	214.210	-1.418	0	40	BAAB	
O=C1N[C@H]2[C@@H](N=C(O)N2[N+](=O)[O-])N1[N+](=O)[O-]	18323313	YZTLXSKKFIMAKY-XIXRPRMCSA-N	232.112	-1.723	0	40	BAAB	
NC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	5368437	DPEAKMWAOWNYDV-FCPDCJRLSA-N	224.216	-1.366	0	40	BAAB	
N=C(N)NN=c1cc(C(=O)O)[nH]c(C(=O)O)c1	25575085	FGHGBOPRKGUCGL-UHFFFAOYSA-N	239.191	-1.290	0	40	BAAB	
O=C(O)c1cn(CCO)c(=O)[nH]c1=O	74942190	QPRYPGHJYLTYKL-UHFFFAOYSA-N	200.150	-1.773	0	40	BAAB	in-vitro
O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	33902612	YGUYJMQMTNJNFS-LPBLVHEISA-N	237.208	-3.695	0	40	BAAB	in-man
O=C(O)[C@@H](O)[C@H](O)C(=O)Oc1ccccn1	3604302	FGPOMQRJLFEKCN-BQBZGAKWSA-N	227.172	-1.207	0	40	BAAB	
N=c1nc2n(cc1F)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O2	6494975	PAYBYKKERMGTSS-SKHQTKALSA-N	243.194	-1.487	0	40	BAAB	
Nc1nc(=O)c(CN2CCNC2=S)c(N)[nH]1	17013083	QGHCRSDQNIUQHZ-UHFFFAOYSA-N	240.292	-1.376	0	40	BAAB	
Cn1cc(C(=O)NCCn2ncccc2=O)nn1	42381450	WSJZZJFTJQEYNR-UHFFFAOYSA-N	248.246	-1.198	0	40	BAAB	
Nc1ccn([C@H]2C=C(CO)[C@H](O)[C@@H]2O)c(=O)n1	1589592	DUJGMZAICVPCBJ-CNUIFLNQSA-N	239.231	-1.979	0	40	BAAB	
O=S1(=O)C[C@@H](O)[C@H](N2CCN[C@@H]2O)C1	217370996	BDWXXDNDMOCNAM-QYNIQEEDSA-N	222.266	-2.675	0	40	BAAB	
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N	2560360	KNBQDLQVANYHFJ-ACZMJKKPSA-N	245.279	-1.484	0	40	BAAB	
NC(=O)NCCNC(=O)c1nonc1N	4741001	NROBVTNWZKYSNA-UHFFFAOYSA-N	214.185	-1.950	0	40	BAAB	
O=[N+]([O-])C(=C1N[C@@H](O)[C@H](O)N1)[N+](=O)[O-]	19318823	KZCWCLBFROXUIB-HRFVKAFMSA-N	206.114	-2.504	0	40	BAAB	
COCCN1C[C@@H](C(=O)NCC(=O)O)CC1=O	33434936	HZEQAQZWISOSLK-ZETCQYMHSA-N	244.247	-1.318	0	40	BAAB	
C[C@@H]1OC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	248048424	VZPBLPQAMPVTFO-YUUUMICKSA-N	206.194	-1.813	0	40	BAAB	
C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O	1529866	IMXSCCDUAFEIOE-WDSKDSINSA-N	246.267	-1.234	0	40	BAAB	biogenic,in-vitro
C[C@H](O)CNC(=O)C(=O)NC[C@H](C)O	1723336	OZLOFBWCGIVGSM-WDSKDSINSA-N	204.226	-2.020	0	40	BAAB	
CC1=CC(=O)N(CC(=O)N2CCNCC2)C1=O	41157960	JXNVYYDZPYTAOJ-UHFFFAOYSA-N	237.259	-1.267	0	40	BAAB	in-vitro
NC[C@@H]1[C@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]21	242687739	UTQIHIAGBWFDMI-CWKFCGSDSA-N	205.279	-1.156	0	40	BAAB	
COC(=O)[C@@H](CCCNC(=N)N)NC(C)=O	13538241	SQTPLGZIJHJLSF-SSDOTTSWSA-N	230.268	-1.073	0	40	BAAB	
O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)N1	13542806	ZPTBLXKRQACLCR-CCXZUQQUSA-N	246.219	-2.633	0	40	BAAB	
O=C1NCCCN1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5121079	RUEVGIQZRMULBN-YWIQKCBGSA-N	232.236	-2.159	0	40	BAAB	
O=S1(=O)C[C@H]2NC(=S)N(CCO)[C@@H]2C1	12175537	YXXLANKANAIEAD-PHDIDXHHSA-N	236.318	-1.666	0	40	BAAB	
CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)OC1(OC)OC	13410098	GWQWTDUJMUVTGJ-ULAWRXDQSA-N	238.236	-1.939	0	40	BAAB	
COCCOCC(=O)N[C@@H]1CCC(=O)NC1=O	89754174	YLYDKTCXGRCQIJ-SSDOTTSWSA-N	244.247	-1.429	0	40	BAAB	
C[C@@H]1OC[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O1	248048420	VZPBLPQAMPVTFO-JMELQFKFSA-N	206.194	-1.813	0	40	BAAB	
O=C(O)/C=C/C(=O)N[C@H]1CCS(=O)(=O)C1	5035015	VOYVSADGIRQSIM-IPWVHJGXSA-N	233.245	-1.070	0	40	BAAB	
COC[C@@H](O)CNCCNC[C@@H](O)COC	22947453	YJGUOVWAFGMMMY-AOOOYVTPSA-N	236.312	-1.820	0	40	BAAB	
CC[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)CC1	37802588	KEUHRVAKVOQXSQ-MRVPVSSYSA-N	249.336	-1.173	0	40	BAAB	
CN1CCN(C(=O)[C@@H]2CC[C@H](C(=O)O)N2)CC1	225765577	NKCHVUUZOXYIRX-DTWKUNHWSA-N	241.291	-1.034	0	40	BAAB	
CN1C[C@@H](CN2CCNC(=O)C2)CC1=O	618256964	ZYXKHYAUJSOQOO-QMMMGPOBSA-N	211.265	-1.104	0	40	BAAB	
NC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	245231473	DCWKHUVWCUFCFS-FDROIEKHSA-N	222.197	-3.545	0	40	BAAB	
O=C1NCCC[C@@H]1C(=O)NC[C@H](O)CO	192451	VKCQJUULFAMNLJ-BQBZGAKWSA-N	216.237	-2.018	0	40	BAAB	
Nc1ncc([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5973797	MPDKOGQMQLSNOF-BDVNFPICSA-N	243.219	-2.494	0	40	BAAB	
O=S(=O)(NC1CNC1)c1c[nH]cn1	85256498	RUNSNICDFIBMGA-UHFFFAOYSA-N	202.239	-1.340	0	40	BAAB	
O=CN1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	217398963	OXDOBQYJSWKKRS-DTWKUNHWSA-N	248.304	-2.082	0	40	BAAB	
Cn1c(=O)c2c(=O)c(=O)[nH][nH]c2n(C)c1=O	1698485	FCIUSRHGVVBDON-UHFFFAOYSA-N	224.176	-2.386	0	40	BAAB	
O=S(=O)(NCCO)N1CCNCC1	40860505	ZBZZKHOMYDXDHN-UHFFFAOYSA-N	209.271	-2.282	0	40	BAAB	in-vitro
COC(=O)CNC(=O)CNC(=O)OC	48890688	JLLXYXQTVHMLEP-UHFFFAOYSA-N	204.182	-1.368	0	40	BAAB	
N[C@H]1CCN(c2nccn3c(=O)[nH]nc23)C1	72238902	PMKQBMSJTDDQSH-LURJTMIESA-N	220.236	-1.045	0	40	BAAB	
C[C@H]1C(=O)N=C(N)N1CCC[C@H](N)C(=O)O	118476327	IZQCCWBAXNYULX-WDSKDSINSA-N	228.252	-1.276	0	40	BAAB	
CN1C(=O)N(CCO)[C@H]2NC(=O)N[C@@H]21	2115081	NNBUQEFIKGGJMH-RFZPGFLSSA-N	200.198	-1.689	0	40	BAAB	biogenic
CN(C[C@H](O)[C@H](O)CN(C)N=O)N=O	17061279	VALUYZDZDZOMIM-OLQVQODUSA-N	206.202	-1.065	0	40	BAAB	
O=C1C=CC(=O)N1CCN1CCNCC1	22028935	ZPMIKPTTYNVZBU-UHFFFAOYSA-N	209.249	-1.183	0	40	BAAB	
NC[C@@H](O)COCCN1CCOCC1	22205832	ALJHSVJMRDDPSP-SECBINFHSA-N	204.270	-1.345	0	40	BAAB	
O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O	1808108	IEFQSCKFGFPONZ-UHFFFAOYSA-N	214.181	-1.265	0	40	BAAB	
O=C(COCC(=O)NCCO)NCCO	3179026	AADFNTBAEGWBCW-UHFFFAOYSA-N	220.225	-2.780	0	40	BAAB	
O=c1ccn([C@H]2O[C@@H](CF)[C@@H](O)[C@H]2O)c(=O)[nH]1	5106305	JIWIXZJAAUQOCE-IHBLQFBFSA-N	246.194	-1.875	0	40	BAAB	
OCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	11592756	IBAQFPQHRJAVAV-DKXJUACHSA-N	207.226	-3.262	0	40	BAAB	in-vitro
COC(=O)[C@H](CCCNC(=N)N)N[N+](=O)[O-]	32911545	CYUKTRXBNIAEBL-YFKPBYRVSA-N	233.228	-1.427	0	40	BAAB	
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	44168634	CHAHFVCHPSPXOE-LQOSVEJXSA-N	224.278	-1.461	0	40	BAAB	
Nc1ccn([C@@H]2OC(CO)=C[C@@H]2O)c(=O)n1	199810836	VQMYKNBUURJYAP-POYBYMJQSA-N	225.204	-1.409	0	40	BAAB	
COCCC(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1	257304412	SLNSUUBLWWSTAG-RKDXNWHRSA-N	230.264	-1.269	0	40	BAAB	
N[C@H]1CCC[C@]2(COC[C@@H](O)[C@@H](O)C2)[C@@H]1O	1547139878	AITIQUYIWBZJIB-DAWVFNFOSA-N	231.292	-1.013	0	40	BAAB	
Cn1c(=O)c2nc(NN)n(C)c2n(C)c1=O	2172998	VBDSDXBESCZLBQ-UHFFFAOYSA-N	224.224	-1.744	0	40	BAAB	
CC(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5613302	IBONACLSSOLHFU-SHGPDSBTSA-N	221.209	-3.078	0	40	BAAB	
CN1CCN(c2cc(=O)n(C)c(=O)n2C)CC1	5753435	SNQDTCDQCUXRHD-UHFFFAOYSA-N	238.291	-1.164	0	40	BAAB	
O=C(O)CCCN1C(=O)N[C@@H]2NC(=O)N[C@H]21	356305	HSVUDFVAYXDLST-WDSKDSINSA-N	228.208	-1.159	0	40	BAAB	biogenic
O=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]12	3956782	UUGITDASWNOAGG-XVFCMESISA-N	226.188	-1.745	0	40	BAAB	in-vitro
C[C@]12C=C[C@](CO)(O1)[C@H]1C(=O)NC(=O)[C@@H]12	5051641	DXIMXKNZIUAAQU-SXILTZBTSA-N	209.201	-1.035	0	40	BAAB	
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	100071552	HSNZZMHEPUFJNZ-OIADKPKDSA-N	210.182	-4.016	0	40	BAAB	in-man
C[C@@H](O)C(=O)N(C)CC(=O)O[C@H](C)C(=O)O	309366802	PCGBPEDJZIHYIQ-PHDIDXHHSA-N	233.220	-1.158	0	40	BAAB	
O=C(O)[C@@H]1OCO[C@H]2[C@@H](CO)OCO[C@H]21	1641165	BTGUTYBGUMWGBV-XZBKPIIZSA-N	220.177	-1.454	0	40	BAAB	
C[C@]1(N)C[C@@]2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]	19288386	WSAZQSJWRVMSPB-RKDXNWHRSA-N	240.219	-1.528	0	40	BAAB	
CNC(=O)[C@H]1CNCCN(S(C)(=O)=O)C1	72344440	DHMLCMNPXJPEDR-ZETCQYMHSA-N	235.309	-1.787	0	40	BAAB	
COC(=O)C[C@](O)(C(=O)O)C(=O)OC	90513886	FETDIFFICNMXPP-ZETCQYMHSA-N	206.150	-1.462	0	40	BAAB	
CN1C(=O)N(C)[C@@H]2[C@@H]1NNC(=S)N2C	85749	TYFPRPPVBNEGDJ-RFZPGFLSSA-N	215.282	-1.040	0	40	BAAB	
C[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](O)[C@H]1O	22010045	YSNABXSEHNLERR-GPJNPLOBSA-N	245.210	-1.396	0	40	BAAB	in-vitro
C[C@]1(O)[C@](C)(O)[C@H](CO)O[C@@](C)(O)[C@]1(C)O	43509357	NTVWXLJLYSBOSP-SQXHDICFSA-N	236.264	-1.661	0	40	BAAB	
Cn1cc(CCC(N)=O)c(=[17O])n(C)c1=O	100360367	OKPKXCIYVMTTLD-UJKGMGNHSA-N	212.221	-1.498	0	40	BAAB	
C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	1576200	JZDHUJAFXGNDSB-WHFBIAKZSA-N	218.209	-1.232	0	40	BAAB	endogenous,in-man
O=c1ccn2c(n1)O[C@H]1[C@@H](O)[C@H](CO)O[C@@H]12	33817734	UUGITDASWNOAGG-PSQAKQOGSA-N	226.188	-1.745	0	40	BAAB	
CC(=O)NCC(=O)NCC(=O)N(C)C	71924402	YCYOMZWLCZAYDF-UHFFFAOYSA-N	201.226	-1.673	0	40	BAAB	
CN(C)C(=O)COCc1nnn2c1CNCC2	96084264	JMANOBCGFKTEKB-UHFFFAOYSA-N	239.279	-1.014	0	40	BAAB	
NC(=O)c1c(N)ncn1[C@H]1CO[C@H](CO)[C@@H]1O	4963359	PZCUNCCXFHZVBU-HBPOCXIASA-N	242.235	-2.143	0	40	BAAB	
CC1(C)O[C@H]([C@@H](O)CO)[C@@H]([C@H](O)CO)O1	12405197	YCOMFYACDCWMMD-ULAWRXDQSA-N	222.237	-1.787	0	40	BAAB	
CC(=O)C(C(C)=O)=c1ncnc2c1=NON2	27026595	LYXKTIJVIFTVPL-UHFFFAOYSA-N	220.188	-1.303	0	40	BAAB	
C[C@H](NCCC1CS(=O)(=O)C1)C(N)=O	379655824	KKOUVFRIBZFUPM-LURJTMIESA-N	220.294	-1.116	0	40	BAAB	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O	2522618	HZYHBDVRCBDJJV-HAFWLYHUSA-N	245.279	-1.195	0	40	BAAB	endogenous,in-man
Cc1cc(=O)c2c([nH]1)=N[S@](=O)(O)=NC=2O	17215850	RVAYFWZEHSMIKU-UHFFFAOYSA-N	229.217	-1.204	0	40	BAAB	
CN1CCNC[C@@](O)(CN2CCCC2=O)C1	257198309	YSMFTNGSKAFUJC-NSHDSACASA-N	227.308	-1.125	0	40	BAAB	
CCNC(=O)Cn1ccc(=O)n(C)c1=O	30872213	VGEGLEOESZHKEN-UHFFFAOYSA-N	211.221	-1.317	0	40	BAAB	
CONC(=O)C1CN(S(C)(=O)=O)C1	70817945	OKAUWXLDWWIRMO-UHFFFAOYSA-N	208.239	-1.445	0	40	BAAB	
CCNC(=O)CNC(=O)CNC(C)=O	71892714	IZPPRXKBDJPWHC-UHFFFAOYSA-N	201.226	-1.625	0	40	BAAB	
COC(=O)[C@@H]1CN(CC(=O)O)CCN1C(C)=O	79420106	UWVXQFKYTHKANU-QMMMGPOBSA-N	244.247	-1.223	0	40	BAAB	
O=C(O)C[C@H](NC(=O)COCCO)C(=O)O	309544696	HOIXZLJOSRPIKP-YFKPBYRVSA-N	235.192	-1.961	0	40	BAAB	
CC[C@H](CO)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	2712784	BAHRGVLBVMYCBY-ZCFIWIBFSA-N	241.247	-1.507	0	40	BAAB	
Nc1ncnc2c1ncn2[C@H]1OC[C@@H](O)[C@@H]1O	5392898	DTGVOXMKTYPSSO-CJKGYIPXSA-N	237.219	-1.341	0	40	BAAB	
Cn1cnnc1SC(C(N)=O)C(N)=O	6816975	UOKWPSYKQXTRIF-UHFFFAOYSA-N	215.238	-1.754	0	40	BAAB	
CCOC(=O)Cc1nnc(S)n(N)c1=O	100649541	CLLQKLUMEUISLX-UHFFFAOYSA-N	230.249	-1.254	0	40	BAAB	
C[C@@H](O)CNc1nc2c([nH]1)c(=O)[nH]c(=O)n2C	12442709	HMDLTLRTODAFAK-SCSAIBSYSA-N	239.235	-1.257	0	40	BAAB	
NC(=O)C1=C[C@@H]2[C@H]3C=C[C@]2(O)C(=O)O[C@@H]3O1	100303222	OXSZHYWOGQJUST-ILVWBYEDSA-N	223.184	-1.198	0	40	BAAB	in-vitro
CN1C(=O)N(C)[C@H](NC(N)=O)[C@H]1NC(N)=O	4728716	IJYVJWCIRNATST-IMJSIDKUSA-N	230.228	-2.028	0	40	BAAB	
CC(C)S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1O	16034429	OFWLWGGFHSWYEN-NKWVEPMBSA-N	242.318	-1.033	0	40	BAAB	
O=C1CN(C(=O)[C@H]2CCCNC2)CCN1	19411125	DRAXEJQLZUZXHW-QMMMGPOBSA-N	211.265	-1.056	0	40	BAAB	
Cn1nc(SCC(=O)O)c(=O)n(C)c1=O	4218575	PEQFARLCQPNYLS-UHFFFAOYSA-N	231.233	-1.344	0	40	BAAB	in-vitro
N=C1N[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1	5528344	ORNGAPCYHMNNOC-NXEZZACHSA-N	219.200	-1.156	0	40	BAAB	
CNC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1	41392800	RSPRRNGBKBVETP-SSDOTTSWSA-N	220.294	-1.149	0	40	BAAB	
NC(=O)C[C@@H]1CS(=O)(=O)C[C@H]1CC(N)=O	4954801	ZWFZJXYVCMNVLR-PHDIDXHHSA-N	234.277	-1.602	0	40	BAAB	
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1	28962310	LESHQDQAGXBXIL-UAKXSSHOSA-N	244.207	-3.012	0	40	BAAB	
Cn1c(=O)[nH]c2c(c(C(=O)O)nn2C)c1=O	1698996	DNUCIABVTYPFMR-UHFFFAOYSA-N	224.176	-1.342	0	40	BAAB	
O=CN1CCN(C(=O)COCC(=O)O)CC1	4775485	KYCCEYDIVXOWAD-UHFFFAOYSA-N	230.220	-1.612	0	40	BAAB	
O=[S@@](O)O[C@H]1CS(=O)(=O)C[C@H]1O	5382695	QYODKVAOERBGKD-DMTCNVIQSA-N	216.236	-1.702	0	40	BAAB	
OCCOCCN(CCO)CCOCCO	16136348	RGPTZQZNZLQFSU-UHFFFAOYSA-N	237.296	-1.702	0	40	BAAB	
Cn1c(=O)ccn(CC(=O)NC2CC2)c1=O	40513945	XQRCYNPIXDFLOL-UHFFFAOYSA-N	223.232	-1.174	0	40	BAAB	
CN1CCO[C@@](C)(C(=O)N2CC(C(N)=O)C2)C1	205680157	KRZFCBWPUSYHSJ-LLVKDONJSA-N	241.291	-1.349	0	40	BAAB	
CC(=O)N1C(=O)N[C@H]2[C@H]1NC(=O)N2C(C)=O	13535594	ZUDDCMCOKPAHPV-OLQVQODUSA-N	226.192	-1.218	0	40	BAAB	
Cc1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O	29250350	UYUWZFRYAAHPDN-LKEWCRSYSA-N	242.231	-1.514	0	40	BAAB	
N=C(N)N(CCC[C@@H](N)C(=O)O)[N+](=O)[O-]	31628553	ZXGQUZOHXHNDPE-SCSAIBSYSA-N	219.201	-1.434	0	40	BAAB	
CC1=N[C@@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	38763322	DRHXTSWSUAJOJZ-UOLFYFMNSA-N	219.262	-1.041	0	40	BAAB	
CN(C)C(=O)[C@H]1CNCCN(S(C)(=O)=O)C1	72344416	BUVGKDSUZMRTEI-QMMMGPOBSA-N	249.336	-1.444	0	40	BAAB	
NNS(=O)(=O)c1n[nH]c(=O)[nH]c1=O	4158625	FZPIEWGOLPEPCF-UHFFFAOYSA-N	207.171	-3.390	0	40	BAAB	
Cc1cn(S(=O)(=O)N(C)C)c(=O)[nH]c1=O	5748657	BUFRAQPZHATQOP-UHFFFAOYSA-N	233.249	-1.500	0	40	BAAB	
CC[C@]1(NC(=O)CN)C(=O)NC(=O)N=C1O	31659374	USKWEAZKNQWKOU-UHFFFAOYSA-N	228.208	-1.584	0	40	BAAB	
OC[C@H]1B2BBBBBBBB[C@]1(CO)B2	216520626	FJMPBFUDHRWXON-QWWZWVQMSA-N	204.290	-6.694	0	40	BAAB	
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2522621	BWUHENPAEMNGQJ-ZDLURKLDSA-N	247.251	-2.471	0	40	BAAB	endogenous,in-man
N=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]12	3830222	BBDAGFIXKZCXAH-APTPUMFKSA-N	225.204	-1.626	0	40	BAAB	
CCCCOC(=O)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	17466462	PCDJAYLKJOBLGH-UYXSQOIJSA-N	249.263	-1.048	0	40	BAAB	
O=c1cc(CN2CCOCC2)[nH]c(=O)[nH]1	2171295	IIEYPCHHNPGGIB-UHFFFAOYSA-N	211.221	-1.105	0	40	BAAB	
CCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	253683042	DUKKBXHYYSHSAI-XAVMHZPKSA-N	205.254	-1.844	0	40	BAAB	
NC(=O)C1=C[C@H]2[C@@H]3C=C[C@@]2(O)C(=O)O[C@@H]3O1	1583583	OXSZHYWOGQJUST-PDXIVQBHSA-N	223.184	-1.198	0	40	BAAB	biogenic
Nc1cc(=O)[nH]c(NCCC[C@@H](N)C(=O)O)n1	4963836	YMJJDLGWAUEELP-RXMQYKEDSA-N	241.251	-1.044	0	40	BAAB	
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](OC)[C@H](O)[C@@H]1O	239562582	DYQWYDODKPTUPA-FWRBPFIFSA-N	208.210	-2.526	0	40	BAAB	
Nc1ccn([C@@H]2C[C@H](N)[C@@H](CO)O2)c(=O)n1	1585757	LDQAHTVPOZCQNH-BBVRLYRLSA-N	226.236	-1.567	0	40	BAAB	
CC(=O)O[C@H](C(=O)O)[C@@H](OC(C)=O)C(N)=O	1725811	VOUFRFNBAKXREI-RITPCOANSA-N	233.176	-1.580	0	40	BAAB	
NNc1nc(NN)nc(N2CCOCC2)n1	1882405	AJBPKTPJFMUWAK-UHFFFAOYSA-N	226.244	-1.721	0	40	BAAB	
O=C(NCCO)[C@@H](O)[C@@H](O)C(=O)NCCO	12559193	RQQWYAQGRARVOV-OLQVQODUSA-N	236.224	-4.075	0	40	BAAB	
Cn1cc(C(=O)N[C@@H]2CCC(=O)NC2=O)cn1	82258666	ICAYVWJHRCMDIP-SSDOTTSWSA-N	236.231	-1.045	0	40	BAAB	
CN1C[C@@]2(CCCN(C[C@H](O)CO)C2)C1=O	585099614	SIKXSEVMXRLCKA-GXSJLCMTSA-N	228.292	-1.106	0	40	BAAB	
CNC(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4021315	ZGPQIDCTNTZZOB-CXNFULCWSA-N	236.224	-3.285	0	40	BAAB	
CCNC1=N[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	148959784	PPAIMZHKIXDJRN-UIAUGNHASA-N	248.304	-1.494	0	40	BAAB	
CCS(=O)(=O)N[C@H]1CN(C)C[C@H]1C(=O)NC	257235233	GWZQPPOFHPYJDH-SFYZADRCSA-N	249.336	-1.398	0	40	BAAB	
CO[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5732428	HMNBFIPHGLRDFA-BNWJMWRWSA-N	212.198	-3.613	0	40	BAAB	
CS(=O)(=O)N1CCC2(CC1)NC(=O)NC2=O	46799780	WZBYWEHFRGIALI-UHFFFAOYSA-N	247.276	-1.380	0	40	BAAB	
NS(=O)(=O)N1CCC[C@H]1C(=O)NC1CC1	65449411	UPOBGZKUNWGEET-ZETCQYMHSA-N	233.293	-1.067	0	40	BAAB	
CNC[C@H](O)COCCOC[C@H](O)CNC	149673050	XPUZQNOOYRZVMJ-AOOOYVTPSA-N	236.312	-1.820	0	40	BAAB	
N=C(N)NCCC[C@H](NC(=O)CN)C(=O)O	1576211	JLXVRFDTDUGQEE-YFKPBYRVSA-N	231.256	-2.222	0	40	BAAB	endogenous,in-man
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)n1	59201305	NVZFZMCNALTPBY-YDKYIBAVSA-N	245.210	-1.586	0	40	BAAB	in-vitro
NC(=O)NC(=O)c1nccnc1C(=O)O	1707724	MXZKUCFJKANFHU-UHFFFAOYSA-N	210.149	-1.017	0	40	BAAB	
CNC(=O)N[C@H]1[C@@H](O)CO[C@H](OC)[C@@H]1O	5120905	JITUIGJIJFEPIF-YTLHQDLWSA-N	220.225	-1.992	0	40	BAAB	
CN(C)C(=O)[C@H](N)CCS(C)(=O)=O	19429848	GYHJUCYBQZVJKZ-ZCFIWIBFSA-N	208.283	-1.163	0	40	BAAB	in-vitro
CN1CCN(C(=O)CN(C)S(C)(=O)=O)CC1	22606602	ZWMFZYPCMDZJDS-UHFFFAOYSA-N	249.336	-1.348	0	40	BAAB	
O=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]12	33817735	UUGITDASWNOAGG-JPCMASIJSA-N	226.188	-1.745	0	40	BAAB	
Cc1cc(C(=O)NCCNS(C)(=O)=O)[nH]n1	54572464	AIRLXTBJQFJHAK-UHFFFAOYSA-N	246.292	-1.003	0	40	BAAB	
O=C1C[C@H](n2[nH]c(=O)ccc2=O)[C@H]2CO[C@H]1O2	102981530	DGSIMEVNVKAFAF-GYZLHAHLSA-N	238.199	-1.208	0	40	BAAB	
CN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	5248220	CQNURDHAKYZOEM-UHNVWZDZSA-N	206.292	-1.028	0	40	BAAB	
NC(=O)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	5496021	YPZWTFPHBJVCLV-ZNKVVVRSSA-N	237.208	-3.712	0	40	BAAB	
C[C@H](O)CNC(=O)Nc1cnn(CC(N)=O)c1	65492924	LHASRVLHUDFGQL-LURJTMIESA-N	241.251	-1.129	0	40	BAAB	
O=C(O)CCC(=O)N[C@@H]1CCC(=O)NC1=O	82258152	AKTWPBONCVUKAV-RXMQYKEDSA-N	228.204	-1.227	0	40	BAAB	
COC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO	95617095	KPHIBLNUVRGOGU-WDCZJNDASA-N	208.166	-3.197	0	40	BAAB	
O=c1ccncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1709545	KOCMVSNGUFLMHS-KDBVAPGDSA-N	228.204	-2.145	0	40	BAAB	
N[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O	1709622	KXAWLANLJYMEGB-DMTCNVIQSA-N	248.191	-2.168	0	40	BAAB	endogenous,in-man
O[C@H]1[C@H](O)[C@H](O)CO[C@]1(O)CN1CCOCC1	31771707	ATMWVQZPUIFAQM-DOLQZWNJSA-N	249.263	-2.880	0	40	BAAB	
O=S1(=O)C[C@H]2NC(=S)NN[C@H]2C1	40168066	HGHVADAFRGHPRE-DMTCNVIQSA-N	207.280	-1.866	0	40	BAAB	
NC(=S)NNC(=S)N1CCOCC1	2783360	RAFBFNSZDGGNPE-UHFFFAOYSA-N	220.323	-1.059	0	40	BAAB	
C[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O	4533995	WVRUNFYJIHNFKD-PHDIDXHHSA-N	245.283	-1.834	0	40	BAAB	endogenous,in-man
CN(C)CCNC(=O)CN1CCCNCC1	61268711	YFSVEXDZQWZDBN-UHFFFAOYSA-N	228.340	-1.041	0	40	BAAB	
CC(=O)NCC(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O	257272132	NBFBUARDBBEHMM-FXPVBKGRSA-N	244.291	-1.097	0	40	BAAB	
C[C@H](CS(=O)(=O)O)NC(CO)(CO)CO	1659812	YUCCQRKUJRFUKN-ZCFIWIBFSA-N	243.281	-2.432	0	40	BAAB	
NC(=O)[C@@H]1OCO[C@H]2[C@@H](CO)OCO[C@H]21	1747207	VGIBHVGNMUECTO-XZBKPIIZSA-N	219.193	-2.053	0	40	BAAB	
NCCC(=O)N1CCN(CCO)CC1	15440565	VZIIPQQCIXAHSF-UHFFFAOYSA-N	201.270	-1.528	0	40	BAAB	in-vitro
COC(=O)C12CNCC1(C(=O)OC)CNC2	84248216	IBASVGRZCRYTCB-UHFFFAOYSA-N	228.248	-1.488	0	40	BAAB	
NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O	4899608	NSVOVKWEKGEOQB-LURJTMIESA-N	229.236	-1.863	0	40	BAAB	in-vitro
NC(=O)C(C(N)=O)[C@@H]1C=CS(=O)(=O)C1	5290470	IVKHDXHLIJXBNA-SCSAIBSYSA-N	218.234	-1.869	0	40	BAAB	
CCC(NCCCO)=C1C(=O)NC(=O)NC1=O	101041790	VFZBDGABRZPKNC-UHFFFAOYSA-N	241.247	-1.012	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	144018055	OXQKEKGBFMQTML-GGTDAZAQSA-N	212.198	-4.225	0	40	BAAB	endogenous,in-man
C[C@H]1CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O	57286	FEYHMSUYKIMUAL-YWIQKCBGSA-N	244.247	-1.358	0	40	BAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)n1	57331	NVZFZMCNALTPBY-MLQRGLMKSA-N	245.210	-1.586	0	40	BAAB	
CCOC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@H]21	909190	AQWPKTJJZMPBEC-BQBZGAKWSA-N	242.235	-1.070	0	40	BAAB	
CNC(=O)N[C@@H]1[C@@H](O)CO[C@H](OC)[C@@H]1O	5120904	JITUIGJIJFEPIF-WNJXEPBRSA-N	220.225	-1.992	0	40	BAAB	
CCCNC(=O)NC(C(N)=O)C(N)=O	29723658	IQFTVGCKYKGUGK-UHFFFAOYSA-N	202.214	-1.965	0	40	BAAB	
Cn1c(=O)[nH]cc(C(=O)NC2CC2)c1=O	75172480	CIJXLJSLSAYJJO-UHFFFAOYSA-N	209.205	-1.034	0	40	BAAB	
C[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)O	97974745	NLMDZXKCTWKRSQ-IBISWUOJSA-N	242.249	-1.297	0	40	BAAB	
O=c1nc(NCCN2CCNCC2)cn[nH]1	19795428	WJMFRMXSKHHFLW-UHFFFAOYSA-N	224.268	-1.518	0	40	BAAB	
Cc1cnc([C@@H](O)[C@@H](O)[C@H](O)CO)cn1	33832786	ZHCOCLGEHTXBQU-HLTSFMKQSA-N	214.221	-1.467	0	40	BAAB	
COC(=O)CCc1n[nH]c(=O)n(N)c1=O	2144902	PRULXHQGDAVGHZ-UHFFFAOYSA-N	214.181	-2.249	0	40	BAAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1n1cnnc1	18197288	FUZVBSJTMVLHGW-YWIQKCBGSA-N	232.199	-1.148	0	40	BAAB	
Cc1nnc(SCC(=O)O)n(N)c1=O	20395651	LPXWMZHNHRIFCS-UHFFFAOYSA-N	216.222	-1.163	0	40	BAAB	
CCN(CC)S(=O)(=O)N(C)CC(N)=O	40527726	LXXZCGUFNGIBQH-UHFFFAOYSA-N	223.298	-1.010	0	40	BAAB	
CCOC(=O)C1=C[C@H](O)[C@@H](O)[C@@H](O)C1	148185186	ZZJSUXLVNPETPK-BIIVOSGPSA-N	202.206	-1.038	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2c1ncn2C[C@H](O)CO	485734	CEQTZOYQHCHZTF-YFKPBYRVSA-N	240.219	-2.224	0	40	BAAB	biogenic
Nc1ccn([C@H]2O[C@H]3CO[C@H]2[C@@H]3O)c(=O)n1	104222047	KFZNTIYBDGWGGU-UCVXFZOQSA-N	225.204	-1.517	0	40	BAAB	
Cn1ccn(N2CCOCC2)c(=O)c1=O	1888917900	DPNBRBJOYNOJOT-UHFFFAOYSA-N	211.221	-1.485	0	40	BAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	3870264	DRTQHJPVMGBUCF-VXUIKNBNSA-N	244.203	-2.852	0	40	BAAB	biogenic,in-vitro
CNC1=C(Cl)C(=O)O[C@@H]1C(C(N)=O)C(N)=O	5248252	YFWRBKODXJDYQO-RXMQYKEDSA-N	247.638	-1.832	0	40	BAAB	
O=c1ccccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13516537	HQOCNHILQYLGGE-PEBGCTIMSA-N	227.216	-1.540	0	40	BAAB	
C[C@@]1(O)[C@@H](O)O[C@@H](CO)[C@](C)(O)[C@]1(C)O	43509369	GPTAERRRMVIOFP-XRBOHMRVSA-N	222.237	-2.051	0	40	BAAB	
O=C(O)[C@H]1[C@@H]2O[C@@H]([C@H]3O[C@H]23)[C@@H]1C(=O)O	101101471	FMRCEJUVGXALMV-XCMZKKERSA-N	200.146	-1.064	0	40	BAAB	
CN1CCN(Cc2c(O)[nH]c(=O)[nH]c2=O)CC1	19855238	RKKPCHRYNIVTSE-UHFFFAOYSA-N	240.263	-1.484	0	40	BAAB	
CN1CCN(C(=O)C[C@@H]2NCCNC2=O)CC1	22183427	WVMOZEALQAVQDR-VIFPVBQESA-N	240.307	-1.762	0	40	BAAB	
NS(=O)(=O)CCn1cccc(C(=O)O)c1=O	225791964	POQNYTSBXSFFBB-UHFFFAOYSA-N	246.244	-1.165	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1NCCS1	239402718	RCHUVONGFCEQNK-ZXVYDBTHSA-N	239.293	-2.915	0	40	BAAB	
OCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	4165550	IBAQFPQHRJAVAV-FKSUSPILSA-N	207.226	-3.262	0	40	BAAB	in-man
CN1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](O)[C@H]1OC(=O)N[C@@H]12	4976375	UWABGYXRCWNQRM-OUWUUWRDSA-N	244.203	-1.982	0	40	BAAB	
C[C@@]1(O)[C@@](C)(O)[C@H](O)O[C@H](CO)[C@@]1(C)O	43509323	GPTAERRRMVIOFP-HXLXBVJFSA-N	222.237	-2.051	0	40	BAAB	
O=C(O)[C@@H]1CCN(C(=O)c2nnn[nH]2)C1	87440238	HKOOIFDFJQISNA-SCSAIBSYSA-N	211.181	-1.254	0	40	BAAB	
CCNC[C@H](O)COC[C@H](O)CNCC	2468880	NOWSFZSRGQDPTC-AOOOYVTPSA-N	220.313	-1.056	0	40	BAAB	
C[C@]1(O)[C@H](CO)O[C@H](O)[C@](C)(O)[C@@]1(C)O	43509374	GPTAERRRMVIOFP-LJASKYJCSA-N	222.237	-2.051	0	40	BAAB	
NCCCC[C@@H](N)C(=O)NCC(=O)O	1569726	HGNRJCINZYHNOU-ZCFIWIBFSA-N	203.242	-1.357	0	40	BAAB	endogenous,in-man
COC(=O)N[C@@H]1C(=O)CCC(=O)[C@H]1C(N)=O	1591512	WUPRNLRLKCMRBG-RNFRBKRXSA-N	228.204	-1.256	0	40	BAAB	
Cc1nnc2n(c1=O)NC(=O)CC(=O)N2	59672613	NCLQRUNBALIRQS-UHFFFAOYSA-N	209.165	-1.641	0	40	BAAB	
O=C(CCC(=O)NCCO)NCCO	1634324	PDECHAVKIJHTRQ-UHFFFAOYSA-N	204.226	-2.016	0	40	BAAB	
COC(=O)[C@@]12COC(=O)[C@@H]1COC2=O	1723461	BNKMNKFPGOMDNN-RNHFCUEFSA-N	200.146	-1.124	0	40	BAAB	
NC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	5496022	YPZWTFPHBJVCLV-NDBSEGGWSA-N	237.208	-3.712	0	40	BAAB	
O=C(O)[C@H]1CC[C@H](C(=O)N2CCNCC2)N1	225765471	BSEKVSKXNUMJLY-HTQZYQBOSA-N	227.264	-1.377	0	40	BAAB	
CCOC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	909188	AQWPKTJJZMPBEC-NKWVEPMBSA-N	242.235	-1.070	0	40	BAAB	
O=S1(=O)CCNC2(C1)CS(=O)(=O)C2	306145577	IZDDFSXWTYQBHI-UHFFFAOYSA-N	225.291	-1.828	0	40	BAAB	
O=c1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	4686985	WYXSYVWAUAUWLD-QMTIVRBISA-N	245.191	-3.457	0	40	BAAB	
COC(=O)[C@H](N)Cn1cc(C)c(=O)[nH]c1=O	36104507	GOQUKIFKCPEBQX-ZCFIWIBFSA-N	227.220	-1.655	0	40	BAAB	
O=C([C@H]1CNCCO1)N1CCOCC1	43707371	WMPYVCQAQPMBTP-MRVPVSSYSA-N	200.238	-1.166	0	40	BAAB	
CNC(=O)[C@H](C)NC(=O)Cn1cncn1	55957920	TZUOKVMJKZQKRW-LURJTMIESA-N	211.225	-1.471	0	40	BAAB	
C[C@H](C(=O)O)N1C(=O)N[C@H]2NC(=O)N[C@@H]21	12660693	RTILMVAHPIJRJE-BXXZVTAOSA-N	214.181	-1.550	0	40	BAAB	biogenic
OC[C@@H]1B2BBBBBBBB[C@@]1(CO)B2	216520481	FJMPBFUDHRWXON-IMJSIDKUSA-N	204.290	-6.694	0	40	BAAB	
CC(=O)O[C@@H]1NC(=O)[C@H](OC(C)=O)NC1=O	1584128	STYAPGJTPQZKPK-YUMQZZPRSA-N	230.176	-1.989	0	40	BAAB	
COC(=O)c1cc(=O)n(N)c(=N)s1	6640378	GBUGXWWIPMDNFR-UHFFFAOYSA-N	201.207	-1.110	0	40	BAAB	
Cn1c(=O)c2[nH]c(NN)nc2n(C)c1=O	15884447	VDUMLSGFIWJPIK-UHFFFAOYSA-N	210.197	-1.754	0	40	BAAB	
NC(=O)NC(=O)OCCOC(=O)NC(N)=O	1664923	RXJORXRSKQNLRZ-UHFFFAOYSA-N	234.168	-1.404	0	40	BAAB	
COCC(=O)N1CCN(C)[C@H](C(N)=O)C1	257277301	NXHKOKJUEGIMKH-ZETCQYMHSA-N	215.253	-1.739	0	40	BAAB	
Cc1cn([C@@H]2OC[C@H](O)[C@H]2CO)c(=O)[nH]c1=O	517827	OYMWESKOJUUSJH-BKPPORCPSA-N	242.231	-1.657	0	40	BAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1	5541275	UIYWFOZZIZEEKJ-JPCMASIJSA-N	246.194	-1.875	0	40	BAAB	
CNC(=O)CN(C)c1ccc2nnnn2n1	8770271	OWKNYYHBKQGZEI-UHFFFAOYSA-N	221.224	-1.299	0	40	BAAB	
CCCCO[C@]1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O	12153800	NAJPAGUETSZHOG-DOLQZWNJSA-N	236.264	-1.395	0	40	BAAB	biogenic,in-vitro
CS(=O)(=O)N1CCNC[C@H](C(N)=O)C1	72344419	MOZVNFDKJYGFHY-LURJTMIESA-N	221.282	-2.047	0	40	BAAB	
NC(=O)C[C@H](N)c1nc([C@@H](N)CO)no1	230477100	GBRIVGUQMYWVTC-IMJSIDKUSA-N	215.213	-2.063	0	40	BAAB	
N=C(N)NCCCNCCCNC(=N)N	4684261	NHJDFIHGXUSOKQ-UHFFFAOYSA-N	215.305	-1.678	0	40	BAAB	
O=C(O)C[C@H]1CN=C(N2CCOCC2)NC1=O	22126948	YLNLBFXWYCZNLP-ZETCQYMHSA-N	241.247	-1.105	0	40	BAAB	
CCN(CC)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	242688551	VSGUHCPVHLVYBW-MQIGXGKASA-N	235.280	-1.872	0	40	BAAB	
CON(C)C(=O)C1CN(S(C)(=O)=O)C1	70817950	VATNPTPSLJQJFE-UHFFFAOYSA-N	222.266	-1.102	0	40	BAAB	
CN1CC2(C1)C(=O)N(C)C(=O)[C@@H]1C[C@@H](O)CN12	225381194	FAGUXHMCEQIADZ-SFYZADRCSA-N	239.275	-1.896	0	40	BAAB	biogenic,in-vitro
O=C(NCCO)C(=O)NCc1cccnc1	3089282	IXLQSGQIGWUJTJ-UHFFFAOYSA-N	223.232	-1.194	0	40	BAAB	
Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	13547768	NMUSYJAQQFHJEW-JGWLITMVSA-N	244.207	-3.168	0	40	BAAB	in-vitro
Nc1nc2c(ncn2CC(=O)O)c(=O)[nH]1	81162221	PJFWBSLAJQMJJS-UHFFFAOYSA-N	209.165	-1.214	0	40	BAAB	
CN1C[C@@]2(CNCCOC2)OCC1=O	96241183	ZFCOQSGZLOYATM-SECBINFHSA-N	200.238	-1.166	0	40	BAAB	
Cc1cn([C@@H]2OC[C@@H](O)[C@@H]2CO)c(=O)[nH]c1=O	3881601	OYMWESKOJUUSJH-LKEWCRSYSA-N	242.231	-1.657	0	40	BAAB	
COC(=O)CC(O)(CC(=O)OC)C(=O)O	13398014	XLYPVOJLUJUWKA-UHFFFAOYSA-N	220.177	-1.072	0	40	BAAB	biogenic,in-vitro
CCNC(=O)C(=O)NCCN1CCOCC1	19831280	WSMBPQKXBIWVQF-UHFFFAOYSA-N	229.280	-1.429	0	40	BAAB	
Nc1nonc1-c1nnn(CC(=O)O)n1	78496415	HDOZOIPVGTVBIY-UHFFFAOYSA-N	211.141	-1.610	0	40	BAAB	
O=CNN1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21	217410848	PXXSWMJAKIBJRD-UHNVWZDZSA-N	219.222	-2.162	0	40	BAAB	
C[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@H]21	4008804	RTILMVAHPIJRJE-HZLVTQRSSA-N	214.181	-1.550	0	40	BAAB	
O=P(O)(O)C[C@@H](O)P(=O)(O)O	5829758	VPTUPAVOBUEXMZ-REOHCLBHSA-N	206.027	-1.340	0	40	BAAB	
N=C(N[N+](=O)[O-])N(CCO[N+](=O)[O-])N=O	4792149	GQOJZTRQMFFGDE-UHFFFAOYSA-N	222.117	-1.106	0	40	BAAB	
NC(=O)CC[C@@H](NC(=O)C1CC1)C(N)=O	14162528	LUIGSIPNRIUYFO-ZCFIWIBFSA-N	213.237	-1.368	0	40	BAAB	
COC[C@@](C)(O)CNC(=O)C(=O)NC1CC1	70643941	BRKOOECFEIJLPW-JTQLQIEISA-N	230.264	-1.221	0	40	BAAB	
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)n1	896749	IWUCXVSUMQZMFG-RGDLXGNYSA-N	244.207	-3.012	0	40	BAAB	investigational
CNC(=O)c1cnc(N2CCNCC2)nc1N	96517235	OUZFJQMMGVYVDI-UHFFFAOYSA-N	236.279	-1.172	0	40	BAAB	
O=C1[C@H](CO)[C@H](CO)[C@H](CO)[C@@H]1CO	4416205	RVZLQYRTGYZWOJ-KVFPUHGPSA-N	204.222	-1.997	0	40	BAAB	
NC(=O)NC(=O)C[C@H]1NC(=O)NC1=O	5328959	RSXYWAQLJRDHHM-UWTATZPHSA-N	200.154	-2.221	0	40	BAAB	
NC(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)O	5502126	BJMXKMSTCRAHAJ-REOHCLBHSA-N	228.126	-1.007	0	40	BAAB	
O=C(O)CCN1C(=O)N[C@@H]2NC(=O)N[C@H]21	1066238	VKJHKVYLLWVYJU-WHFBIAKZSA-N	214.181	-1.549	0	40	BAAB	
CC[C@@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	2505891	BSZFUFJEQWHURV-QYNIQEEDSA-N	237.277	-1.403	0	40	BAAB	
CC[C@@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	4793244	BSZFUFJEQWHURV-VQVTYTSYSA-N	237.277	-1.403	0	40	BAAB	
O=C(N[C@@H]1CN(CCO)C[C@H]1O)c1cc[nH]n1	257319874	VUJZPXAMQQIVON-RKDXNWHRSA-N	240.263	-1.823	0	40	BAAB	
O=S(=O)(O)CC[C@@H](O)S(=O)(=O)O	5217387	PFEHYGDNXTWNDD-VKHMYHEASA-N	220.224	-1.530	0	40	BAAB	
CN(C)C(=O)[C@@H](N)CCS(C)(=O)=O	19429847	GYHJUCYBQZVJKZ-LURJTMIESA-N	208.283	-1.163	0	40	BAAB	in-vitro
NC(=O)[C@@H](O)Cn1cnc2nc(N)[nH]c(=O)c21	22053878	JYHHZNJOFXOGSQ-VKHMYHEASA-N	238.207	-2.452	0	40	BAAB	in-vitro
CC(=O)c1ncc([C@@H](O)[C@@H](O)[C@@H](O)CO)[nH]1	31500048	CQSIXFHVGKMLGQ-RNJXMRFFSA-N	230.220	-1.640	0	40	BAAB	endogenous,in-man
NC(=O)CN1CC[C@@H]2NC(=O)CO[C@H]2CC1	257302548	SDHVOQOCJKCDJQ-YUMQZZPRSA-N	227.264	-1.549	0	40	BAAB	
Cn1c(=O)c2[nH]c(C=O)nc2n(C)c1=O	1713388	QRJJUWRNDFXITA-UHFFFAOYSA-N	208.177	-1.227	0	40	BAAB	
O=c1ncccn1[C]1O[C@H](CO)[C@@H](O)[C@H]1O	1560407615	HDVQNCGSQHFFLH-FSDSQADBSA-N	227.196	-2.306	0	40	BAAB	
O=c1cnn([C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	11691714	JBPNKDXGFWRDOM-CDGOZMSNSA-N	245.191	-3.457	0	40	BAAB	
NC(=O)CC[C@H](NC(=O)C1CC1)C(N)=O	14162531	LUIGSIPNRIUYFO-LURJTMIESA-N	213.237	-1.368	0	40	BAAB	
CN(C)S(=O)(=O)NCCN1CCOCC1	20387139	DXNMKWNLYZBWGT-UHFFFAOYSA-N	237.325	-1.285	0	40	BAAB	
O=C1N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O1	247865032	OGXZKGPIPOPCFT-QBFJYBIGSA-N	205.166	-2.466	0	40	BAAB	
O=C1N[C@H]2NC(=S)N[C@H]2N1CCO	1249939	TXVGNHQWCDVSCI-DMTCNVIQSA-N	202.239	-1.866	0	40	BAAB	biogenic
Cn1nnnc1CN[C@@H]1CC(=O)NC1=O	389328921	HUKJYZAIHJFFER-SCSAIBSYSA-N	210.197	-2.285	0	40	BAAB	
N[C@@H]1C[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O	257224028	DZYWPOUKZMTGRN-SJNFNFGESA-N	227.220	-2.057	0	40	BAAB	
NC[C@@H]1COC[C@H]1n1cc(C(N)=O)nn1	1535645832	FKLLGPFUILTBNJ-IYSWYEEDSA-N	211.225	-1.477	0	40	BAAB	
Nc1nnn(CCOc2nonc2N)n1	3115839	JQPCPSNARDVIAE-UHFFFAOYSA-N	212.173	-1.701	0	40	BAAB	
O=C1C=CC(=O)N1CCS(=O)(=O)O	22066606	CDFOEAHRZSEKEW-UHFFFAOYSA-N	205.191	-1.201	0	40	BAAB	in-vitro
NC(CO)(CO)COP(=O)(O)O	96031223	BRRRIZHWQMAVLQ-UHFFFAOYSA-N	201.115	-2.222	0	40	BAAB	in-vitro
CN(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C	529697	NBJQTXVHLHBNBY-UHFFFAOYSA-N	237.263	-1.047	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	3860635	DSLZVSRJTYRBFB-LDHWTSMMSA-N	210.138	-3.401	0	40	BAAB	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	4301186	OVRNDRQMDRJTHS-HNEXDWKRSA-N	221.209	-3.078	0	40	BAAB	in-vitro
C[C@H]1CC(=O)N=C(SC(C(N)=O)C(N)=O)N1	6469019	PUTPGXRYZUIVCG-VKHMYHEASA-N	244.276	-1.677	0	40	BAAB	
C[C@]1(O)[C@@](C)(O)[C@](C)(O)[C@@H](CO)O[C@@]1(C)O	12358809	NTVWXLJLYSBOSP-FHNUBNKASA-N	236.264	-1.661	0	40	BAAB	
NS(=O)(=O)N1CCC[C@@H]1C(=O)NC1CC1	65449409	UPOBGZKUNWGEET-SSDOTTSWSA-N	233.293	-1.067	0	40	BAAB	
CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O	2099779	CQTYJLQESPLSOP-LURJTMIESA-N	246.219	-1.443	0	40	BAAB	
O=c1ccn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4127123	CYFJUPFBCYRZFA-XVFCMESISA-N	244.203	-2.852	0	40	BAAB	
COC(=O)[C@H](N)CC[C@@H](N)C(=O)OC	39293915	AWPDHQWTELERJT-PHDIDXHHSA-N	204.226	-1.233	0	40	BAAB	
CCN(CCO)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1	2712758	WGKWMIIBWIKRAI-UHFFFAOYSA-N	241.247	-1.554	0	40	BAAB	
O=S1(=O)C[C@@H](NCCCO)[C@@H](O)C1	4136199	UVQDNFWQAJOWAG-RQJHMYQMSA-N	209.267	-1.884	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@@H](NC(N)=O)[C@H]1O	5181592	MPXIOLSRLRHBPN-KCDKBNATSA-N	206.198	-2.252	0	40	BAAB	
CN1C[C@@H]2OCC(=O)N(CC(N)=O)[C@@H]2C1	67897684	QXFFDZMHWBORTK-RQJHMYQMSA-N	213.237	-1.987	0	40	BAAB	biogenic,in-vitro
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC)[C@@H](O)[C@H]1O	239562581	DYQWYDODKPTUPA-COPVUAKWSA-N	208.210	-2.526	0	40	BAAB	
CO[C@@H]1OC[C@@H](NC(C)=O)[C@@H](O)[C@H]1O	4896640	BVVUVQCIXLDESL-WCTZXXKLSA-N	205.210	-1.784	0	40	BAAB	
Nc1nc2c(c(=O)[nH]1)Cc1nc(N)[nH]c(=O)c1C2	8612629	JEAXDLZHTUCSSG-UHFFFAOYSA-N	246.230	-1.487	0	40	BAAB	
COC(=O)[C@H]1CC(=O)N(c2nnn(C)n2)C1	45887868	SQBFGKRWPIKBOZ-YFKPBYRVSA-N	225.208	-1.264	0	40	BAAB	
CS(=O)(=O)NC[C@H]1CC(CN)=NO1	222550300	GOTRSNINGJQHMX-ZCFIWIBFSA-N	207.255	-1.361	0	40	BAAB	
NOC[C@H]1NC(=O)[C@@H](CON)NC1=O	1708922	LRBJUCSMJGKICJ-QWWZWVQMSA-N	204.186	-3.250	0	40	BAAB	biogenic,in-vitro
NC(=O)C[C@@H](NC(=O)C(F)(F)F)C(=O)O	1732849	BJMXKMSTCRAHAJ-UWTATZPHSA-N	228.126	-1.007	0	40	BAAB	
N[C@H](CS(=O)(=O)CC(=O)O)C(=O)O	6184883	PSVSDDKFFZCXRC-GSVOUGTGSA-N	211.195	-2.102	0	40	BAAB	
Nc1nc(N)c2c(n1)O[C@]1(CNCCOC1)C2	257273378	NGHZXQDIUQJNHF-JTQLQIEISA-N	237.263	-1.066	0	40	BAAB	
O=c1ccc(=O)n([C@H]2CCS(=O)(=O)C2)[nH]1	4009633	TVCFZOSMONZEEV-LURJTMIESA-N	230.245	-1.104	0	40	BAAB	
O=c1cc[nH]c(=O)n1CN1CCOCC1	31667046	PLPMHAVTPNTDOG-UHFFFAOYSA-N	211.221	-1.174	0	40	BAAB	
CN1CCN(CC(N)=O)C[C@H](C(=O)N(C)C)C1	205694857	NRMRHGQWNSMXGD-SECBINFHSA-N	242.323	-1.577	0	40	BAAB	
COCC(=O)N[C@@H]1C[C@H](O)[C@H](CO)C1	247814728	FLFJLFDSNOHZLG-FXQIFTODSA-N	203.238	-1.119	0	40	BAAB	
NC(=O)c1nnn([C@@H]2COC[C@H]2O)c1N	256054424	WEQMVBMENRGEJR-QWWZWVQMSA-N	213.197	-2.109	0	40	BAAB	
CCO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O	5339397	UOWLOTKIGOXMSB-OPOZRELMSA-N	238.236	-2.816	0	40	BAAB	
CO[C@@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5732069	CEFPSUPHYFLNRZ-WCMLQCRESA-N	224.209	-3.205	0	40	BAAB	
O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13813286	RPQZTTQVRYEKCR-OOJXKGFFSA-N	228.204	-2.145	0	40	BAAB	in-vitro
CNC(=O)[C@@H]1CNCCN1C(=O)COC	84211874	ZXGARUPHEXZEPB-ZETCQYMHSA-N	215.253	-1.821	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	2555136	ZEVOCXOZYFLVKN-PQFOHKHZSA-N	235.236	-2.424	0	40	BAAB	
COC(=O)/C=c1\[nH]c2nnc(C)n2c1=O	101377162	DKNTWYUVRKVLGB-HYXAFXHYSA-N	208.177	-1.602	0	40	BAAB	
CCOCC(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257221705	DQEWLONERUQHSK-SECBINFHSA-N	243.307	-1.102	0	40	BAAB	
O=C(O)[C@H](CO)N[C@H]1CCS(=O)(=O)C1	4792693	KGUCYQIJUNRGFV-WDSKDSINSA-N	223.250	-1.791	0	40	BAAB	
CCC(CC)NC(=O)NC(C(N)=O)C(N)=O	32809178	BZSBDLNXSXVECK-UHFFFAOYSA-N	230.268	-1.187	0	40	BAAB	
CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	4721249	BOFXVYGDIRCHEQ-FTHTZEGESA-N	208.166	-2.475	0	40	BAAB	
CCOC(=O)CNC(=O)[C@@H]1COCCN1	83872760	MFAANHBRMAFHNH-ZETCQYMHSA-N	216.237	-1.346	0	40	BAAB	in-vitro
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	3870261	DRTQHJPVMGBUCF-IHBLQFBFSA-N	244.203	-2.852	0	40	BAAB	biogenic,in-vitro
COC(=O)[C@H]1O[C@@H](OC)C[C@@H](NC(C)=O)[C@H]1O	5431223	DOCJDGIBNYKROF-BGZDPUMWSA-N	247.247	-1.214	0	40	BAAB	
CN1CCO[C@@H](CNCCS(C)(=O)=O)C1	71877187	QUKKOGKQESMGEA-VIFPVBQESA-N	236.337	-1.049	0	40	BAAB	
C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O	1637985	BYXHQQCXAJARLQ-HSUXUTPPSA-N	231.252	-1.572	0	40	BAAB	
N=C(NCCNC(=N)N[N+](=O)[O-])N[N+](=O)[O-]	4748178	GHJMQEUVNVASSU-UHFFFAOYSA-N	234.176	-2.402	0	40	BAAB	
CN1C(=O)N[C@]2(C1=O)C(=O)N(C)C(=O)N2C	5640723	WMYFFLJPRCLOBL-QMMMGPOBSA-N	226.192	-1.612	0	40	BAAB	
CC(=O)NCC(=O)NCC(=O)NC(C)C	61510768	WUCAFISMIHEJKQ-UHFFFAOYSA-N	215.253	-1.237	0	40	BAAB	
O=CN1CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]21	217397778	WRPOIEDJIJHSAM-WDSKDSINSA-N	218.234	-2.260	0	40	BAAB	
CC1(C)OC[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)O1	255968142	CWNIYRGNKYHYHW-OSMVPFSASA-N	222.237	-1.787	0	40	BAAB	
COCCN1CCN(C(C)=O)[C@@H](C(N)=O)C1	257241762	HZMRPTKEKIBFJY-SECBINFHSA-N	229.280	-1.349	0	40	BAAB	
Cc1cn([C@@H]2CNC[C@H]2O)c(=O)[nH]c1=O	35241920	OECBKIWKIALCNH-RNFRBKRXSA-N	211.221	-1.650	0	40	BAAB	
NC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	104185695	DPEAKMWAOWNYDV-APOSLCTFSA-N	224.216	-1.366	0	40	BAAB	
C[C@@H](O)CN(CCC(N)=O)CCC(N)=O	5859828	LVRVTZGXNYJNPK-SSDOTTSWSA-N	217.269	-1.580	0	40	BAAB	
O=[S@@](O)O[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	22059859	RJNDHIKHLAMWHE-URLGYRAOSA-N	243.237	-3.487	0	40	BAAB	in-vitro
O=C1C[C@H](NCCn2ncnn2)C(=O)N1	379811894	PNATVXWPVBUOGV-YFKPBYRVSA-N	210.197	-2.322	0	40	BAAB	
C[C@H](O)CNc1nc2c([nH]1)c(=O)[nH]c(=O)n2C	12442711	HMDLTLRTODAFAK-BYPYZUCNSA-N	239.235	-1.257	0	40	BAAB	
CCC(=O)NN1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21	256030323	MSYWOMOKYPLGTO-WDSKDSINSA-N	247.276	-1.382	0	40	BAAB	
O=C(O)CCCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	356303	HSVUDFVAYXDLST-NTSWFWBYSA-N	228.208	-1.159	0	40	BAAB	biogenic
O=C(O)[C@@H]1[C@H]2O[C@H]([C@@H]1C(=O)O)[C@H]1O[C@H]21	100306314	FMRCEJUVGXALMV-WFCWIPFCSA-N	200.146	-1.064	0	40	BAAB	
O=c1n[n+]([O-])ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5189523	WFWMIUSHSIJAKH-VZFHVOOUSA-N	245.191	-3.512	0	40	BAAB	
CN1CCN(C(=O)[C@H]2CNCCOC2)CC1	72344463	DBNCUASLYXOQGY-JTQLQIEISA-N	227.308	-1.004	0	40	BAAB	
NC(=O)CSc1ncc(C(N)=O)c(N)n1	1565520364	PXARPLMNBPVPMQ-UHFFFAOYSA-N	227.249	-1.265	0	40	BAAB	
COC(=O)Cn1nnc(N2CCOCC2)n1	82885	IZIVVKVBLMTIFD-UHFFFAOYSA-N	227.224	-1.317	0	40	BAAB	
CN(C)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	4336690	XBDOITIRAIOOCL-ZCFIWIBFSA-N	242.322	-1.431	0	40	BAAB	
O=S1(=O)C[C@@H](N2CC2)[C@H](N2CC2)C1	22860405	MRQVMRKRKXVZAX-HTQZYQBOSA-N	202.279	-1.217	0	40	BAAB	
O=C(NCCO)NC[C@H]1CCS(=O)(=O)C1	40169068	LRUSXARWEHMPIC-SSDOTTSWSA-N	236.293	-1.287	0	40	BAAB	
O=C1C[C@H](NCCn2cccn2)C(=O)N1	104776470	KEADXOIMBDAHRI-ZETCQYMHSA-N	208.221	-1.112	0	40	BAAB	
O=C1OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	5045597	MIENLRXEHUAIDH-PQMKYFCFSA-N	208.166	-3.652	0	40	BAAB	
COC(=O)[C@H]1O[C@H](OC)C[C@@H](NC(C)=O)[C@H]1O	5431226	DOCJDGIBNYKROF-XAVMHZPKSA-N	247.247	-1.214	0	40	BAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1NCCS1	57453738	RCHUVONGFCEQNK-PVFLNQBWSA-N	239.293	-2.915	0	40	BAAB	
C[C@@H]1C(=O)N=C(N)N1CCC[C@H](N)C(=O)O	118476329	IZQCCWBAXNYULX-RITPCOANSA-N	228.252	-1.276	0	40	BAAB	
CCCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	1857524340	ICIZNQNCGFFJFO-RQYWWVFRSA-N	236.220	-1.695	0	40	BAAB	
NC(=O)c1nc(COCCO)[nH]c1N	8655644	RXZBPSIRWWYOJV-UHFFFAOYSA-N	200.198	-1.400	0	40	BAAB	
CNC(=O)N1CCNC[C@@]2(CNC(=O)C2)C1	96238330	SPOXWYDKVBRSBC-JTQLQIEISA-N	226.280	-1.263	0	40	BAAB	
C[C@@H](C(=O)NC1COC1)N1C[C@H](N)CCC1=O	217542321	FTJTZVWEXYCGAT-JGVFFNPUSA-N	241.291	-1.160	0	40	BAAB	
NOC[C@@H]1NC(=O)[C@H](CON)NC1=O	1708919	LRBJUCSMJGKICJ-IMJSIDKUSA-N	204.186	-3.250	0	40	BAAB	biogenic,in-vitro
NC(=O)c1c(N)ncn1[C@@H]1CO[C@H](CO)[C@@H]1O	1719525	PZCUNCCXFHZVBU-WYDQCIBASA-N	242.235	-2.143	0	40	BAAB	
COC(=O)/C=c1\sc2ncnn2c1=O	13118155	YZMZJIWFKDWPNH-RQOWECAXSA-N	211.202	-1.177	0	40	BAAB	
O=C1[C@H](CO)[C@@H](CO)[C@@H](CO)[C@@H]1CO	16890000	RVZLQYRTGYZWOJ-SOSBWXJGSA-N	204.222	-1.997	0	40	BAAB	
Nc1ccn([C@@H]2O[C@H]3CO[C@H]2[C@@H]3O)c(=O)n1	104222052	KFZNTIYBDGWGGU-VXUIKNBNSA-N	225.204	-1.517	0	40	BAAB	
NC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4718902	DCWKHUVWCUFCFS-HGVZOGFYSA-N	222.197	-3.545	0	40	BAAB	
NC(=O)c1nc([C@H]2C[C@@H](O)[C@H](CO)O2)n[nH]1	8648909	SRNSFMGDTIWEPI-WDCZJNDASA-N	228.208	-1.913	0	40	BAAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N	35851506	ZHLPCTGYIDZBNJ-WDSKDSINSA-N	222.266	-1.143	0	40	BAAB	
NC(=O)[C@]1(O)O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	247713217	LLQMYEACSUUINB-BYVYFCENSA-N	209.154	-4.408	0	40	BAAB	
O=C1C=C(NCCO)C(=O)N1CCO	3123164	XAPXBUCYYUEHON-UHFFFAOYSA-N	200.194	-2.187	0	40	BAAB	
COC(=O)C1=NNC(C(=O)OC)=NN1	17059151	BWMHDXXBRBGHHJ-UHFFFAOYSA-N	200.154	-1.848	0	40	BAAB	
CN(CC(=O)NCCCO)S(C)(=O)=O	22606403	IUJWOXUFYGEVJL-UHFFFAOYSA-N	224.282	-1.624	0	40	BAAB	
O=C(NCCO)C(=O)N1CCOCC1	34936170	YPVJIKBNMPYRNJ-UHFFFAOYSA-N	202.210	-2.046	0	40	BAAB	
C[C@H](O)CN[C@@H]1CS(=O)(=O)C[C@@H]1O	37487479	LSKAUACCFJKYAD-XVMARJQXSA-N	209.267	-1.885	0	40	BAAB	
O=C1CN(C(=O)c2[nH]nc3c2CNCC3)CCN1	42783804	PIYKNLIUEVPTIA-UHFFFAOYSA-N	249.274	-1.373	0	40	BAAB	
O=C(O)/C=C\C(=O)N[C@H]1CCS(=O)(=O)C1	100847094	VOYVSADGIRQSIM-UDIFJAKLSA-N	233.245	-1.070	0	40	BAAB	
O=c1[nH]c(=O)n(C[C@H](O)CO)cc1Cl	15107678	PJXVIDXHFQOJKZ-BYPYZUCNSA-N	220.612	-1.457	0	40	BAAB	
Cc1cnc([C@H](O)[C@H](O)[C@H](O)CO)cn1	33832784	ZHCOCLGEHTXBQU-HRDYMLBCSA-N	214.221	-1.467	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)o1	5502194	XIRKXQIOPDWGMW-MGCNEYSASA-N	234.164	-3.259	0	40	BAAB	
O=C(NCO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4578793	FBGRIYCFYCOXHX-BXKVDMCESA-N	225.197	-4.512	0	40	BAAB	
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(N)=O	5047983	VTCQPUOUXCAGPD-URLGYRAOSA-N	209.198	-3.704	0	40	BAAB	
O=S(=O)(O)c1cncc(S(=O)(=O)O)n1	5124992	GIHPPFBDJYGLHQ-UHFFFAOYSA-N	240.218	-1.030	0	40	BAAB	
O=C(O)c1nonc1NCn1cnnn1	1087922	YYSXYGJJDMHKTD-UHFFFAOYSA-N	211.141	-1.176	0	40	BAAB	
N[C@@H](CCC(=O)NCC(=O)O)C(=O)O	1576202	ACIJGUBIMXQCMF-BYPYZUCNSA-N	204.182	-1.621	0	40	BAAB	endogenous,in-man
O=C(O)CCN1C(=O)N[C@H]2NC(=O)N[C@@H]21	1066233	VKJHKVYLLWVYJU-RFZPGFLSSA-N	214.181	-1.549	0	40	BAAB	
C[C@@H](O)[C@H](NCc1cnc(N)nc1)C(=O)O	218767056	DUTCUKGXEFBLPG-VDTYLAMSSA-N	226.236	-1.018	0	40	BAAB	
O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	3635934	MXHRCPNRJAMMIM-BBVRLYRLSA-N	228.204	-1.823	0	40	BAAB	in-vivo,metabolite
O=C(CN1CCOCC1)[C@H](O)[C@H](O)[C@H](O)CO	4404234	JPANQHVKLYKLEB-KXUCPTDWSA-N	249.263	-3.037	0	40	BAAB	
NS(=O)(=O)c1nc(O)c2[nH]cnc2n1	17315542	AJCFTCUCSNAZMN-UHFFFAOYSA-N	215.194	-1.294	0	40	BAAB	
CN(C)CCN[C@@H]1CS(=O)(=O)C[C@H]1O	19789694	KPDWXLQBRUHJRD-HTQZYQBOSA-N	222.310	-1.705	0	40	BAAB	
COC(=O)CCNC(=O)[C@H]1CCC(=O)N1	40412777	GPJSPQZHJYUPHD-ZCFIWIBFSA-N	214.221	-1.056	0	40	BAAB	
Nc1cc(S(=O)(=O)O)nc(N)[n+]1[O-]	4983793	MIKLZYRDFVRHCB-UHFFFAOYSA-N	206.183	-1.874	0	40	BAAB	
Cn1c(=O)[nH]c2c(c1=O)CC[C@H]2NCCO	41105084	SAZXUNZJKXVCLT-SSDOTTSWSA-N	225.248	-1.357	0	40	BAAB	
CS(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1O	1042084	XLOUZKLQIAFCNQ-CRCLSJGQSA-N	214.264	-1.811	0	40	BAAB	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1O	4897037	UIJSURSVLVISBO-QTSITTDLSA-N	244.203	-2.117	0	40	BAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	6091549	DRTQHJPVMGBUCF-JPCMASIJSA-N	244.203	-2.852	0	40	BAAB	
O=C(O)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	34017185	PBWKYOKRCLSNEK-WDSKDSINSA-N	212.205	-1.050	0	40	BAAB	
O=C1N[C@@H](O)CCN1[C@H]1C[C@H](O)[C@@H](CO)O1	5134061	RSRNLJYSWSSQMW-FKSUSPILSA-N	232.236	-1.812	0	40	BAAB	
O=CN(C[C@H](O)CO)[C@@H]1CCS(=O)(=O)C1	217402770	CXMPMCVVUBMCJM-SFYZADRCSA-N	237.277	-2.015	0	40	BAAB	
CC(=O)N1[C@@H](O)[C@@H](O)N(C(C)=O)[C@H](O)[C@H]1O	4529947	ZDFYRCHFKWTENV-XUTVFYLZSA-N	234.208	-3.029	0	40	BAAB	
N=C(N)NCCC[C@@H](N[N+](=O)[O-])C(=O)O	54965112	WRLUODMOTSXWIP-SCSAIBSYSA-N	219.201	-1.516	0	40	BAAB	
CN(C)CCN[C@H]1CS(=O)(=O)C[C@H]1O	19789696	KPDWXLQBRUHJRD-JGVFFNPUSA-N	222.310	-1.705	0	40	BAAB	
CN1CCN(Cc2cc(=O)[nH]c(=O)[nH]2)CC1	22865445	CCBFSINKIVCAPX-UHFFFAOYSA-N	224.264	-1.189	0	40	BAAB	
O=CN1CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21	217397700	WRPOIEDJIJHSAM-RITPCOANSA-N	218.234	-2.260	0	40	BAAB	
O=CNCCCN[C@H]1CCS(=O)(=O)C1	217399724	UDHNPLKFBJTUBP-QMMMGPOBSA-N	220.294	-1.101	0	40	BAAB	
CNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	32796398	OZEWEGPCWMDQLV-UHFFFAOYSA-N	248.242	-1.008	0	40	BAAB	
C[C@@H]1OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O1	142406135	VZPBLPQAMPVTFO-NHTNQACOSA-N	206.194	-1.813	0	40	BAAB	
O=C(O)COCC(=O)N1CCOCC1	4704332	LPRIGGREXSBJPR-UHFFFAOYSA-N	203.194	-1.054	0	40	BAAB	
N#CNC1=NCN(CCN2CCOCC2)CN1	19322529	WLUNUDKQTVHRPW-UHFFFAOYSA-N	238.295	-1.435	0	40	BAAB	
O[C@@H]1[C@H](O)CCNC[C@H]1N1CCOCC1	585263552	IBSDCQROUWRESS-BBBLOLIVSA-N	216.281	-1.598	0	40	BAAB	
NC[C@@H]1C[C@@H](N2CCC(=O)NC2=O)[C@@H](O)[C@@H]1O	1848354941	PLMNVSZHFODHPM-HIORRCEOSA-N	243.263	-2.003	0	40	BAAB	
O=S(=O)(c1ncn[nH]1)N1CCNCC1	95464572	OWZCXRUWBHIBHL-UHFFFAOYSA-N	217.254	-1.601	0	40	BAAB	in-vitro
NC(=O)CC[C@H](NC(=O)CF)C(=O)O	1664046	YFVUAPHESZWWFL-BYPYZUCNSA-N	206.173	-1.209	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1O	2522522	UIJSURSVLVISBO-PIYBLCFFSA-N	244.203	-2.117	0	40	BAAB	
OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H](O)[C@@H]1O	65743156	HAIWUXASLYEWLM-CQOGJGKDSA-N	210.182	-3.859	0	40	BAAB	endogenous,in-man
Cc1[nH]c(=O)[nH]c(=O)c1S(N)(=O)=O	13581968	JLOSEWSFXDBOFF-UHFFFAOYSA-N	205.195	-1.981	0	40	BAAB	
CNC(=O)CN(C)S(=O)(=O)c1cnn(C)c1	40527965	DMRLKPXTJXKPIJ-UHFFFAOYSA-N	246.292	-1.213	0	40	BAAB	
CN(C)[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	104251174	UNIOAPGQAGSMOR-JAJWTYFOSA-N	207.226	-2.652	0	40	BAAB	
O=C1[C@H]2[C@H](C(=O)N1CCO)[C@H]1C=C[C@H]2O1	196338668	ISKZEUQQPPVQNW-WCTZXXKLSA-N	209.201	-1.083	0	40	BAAB	
O=C(O)[C@H]1CCS(=O)(=O)C12CNC2	306718665	JCMKHTCGCKPMTR-RXMQYKEDSA-N	205.235	-1.152	0	40	BAAB	
N=C(N)NC1=NC(=O)[C@H](CCO)S1	38700850	BXDKPCSLIHXPGE-VKHMYHEASA-N	202.239	-1.150	0	40	BAAB	
Cc1[nH]c(=O)[nH]c(=O)c1[C@H]1C[C@H](O)[C@@H](CO)O1	95887419	ZHPRGDXFMKNFGZ-RRKCRQDMSA-N	242.231	-1.445	0	40	BAAB	
Nc1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	105455189	OZQDLJNDRVBCST-RAZZTCBWSA-N	244.207	-3.168	0	40	BAAB	
COC(=O)[C@@]1(F)C(=O)NC(=O)N[C@@H]1O	1608201	JUUPPQURHPYPOI-IPSUSAMASA-N	206.129	-1.975	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1NC(C)=O	4887001	HQEWNHTWZBVBMG-HSNKUXOKSA-N	205.210	-1.784	0	40	BAAB	
Cn1nc([C@@H]2CN(CC(N)=O)CCO2)cc1O	100683556	IRLVRQLDKZAEKF-QMMMGPOBSA-N	240.263	-1.016	0	40	BAAB	
Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1	1253	XAUDJQYHKZQPEU-SRQIZXRXSA-N	228.208	-2.139	0	40	BAAB	biogenic,in-vitro
O=C1[C@H](CO)[C@H](CO)[C@@H](CO)[C@@H]1CO	4416208	RVZLQYRTGYZWOJ-XUTVFYLZSA-N	204.222	-1.997	0	40	BAAB	
C1CN2CN3COCCN3CN2CO1	19168859	WTMHIPIAVJJHHY-UHFFFAOYSA-N	200.242	-1.072	0	40	BAAB	
COCCN1C[C@H](C(=O)NCC(=O)O)CC1=O	33434937	HZEQAQZWISOSLK-SSDOTTSWSA-N	244.247	-1.318	0	40	BAAB	
Cn1nnc(N2C[C@H](C(N)=O)CC2=O)n1	45887892	MNZOIKVWBMNZIH-SCSAIBSYSA-N	210.197	-1.952	0	40	BAAB	
NC(=O)CN1CCN(C[C@H](O)C2CC2)CC1	85436828	SWLARXJOMBPYGP-JTQLQIEISA-N	227.308	-1.140	0	40	BAAB	
NC(=O)NC(=O)CN1CCn2ccnc2C1	97201755	QBCHTGWGUAVZRA-UHFFFAOYSA-N	223.236	-1.106	0	40	BAAB	
OC[C@H]1O[C@@](O)(CN2CCOCC2)[C@H](O)[C@H]1O	216644770	WEFIJUJCAJBJLB-RGOKHQFPSA-N	249.263	-2.880	0	40	BAAB	
O=C(O)[C@H]1CC(=O)N(CCN2CCNCC2)C1	19737065	SSJVWKPKKGBLNC-VIFPVBQESA-N	241.291	-1.175	0	40	BAAB	
CCN1C(=O)NC(=O)[C@]1(NOC)C(N)=O	39101904	CTDZGEFRMQIFFW-ZETCQYMHSA-N	216.197	-2.109	0	40	BAAB	
CN1CCO[C@@H](CN[C@@H]2CC(=O)NC2=O)C1	85790376	WCLQUWCZLCGRHP-JGVFFNPUSA-N	227.264	-1.678	0	40	BAAB	
NCCN1CCN=C1C1=NCCN1CCN	1716324	QXMNDVJDKIDVIG-UHFFFAOYSA-N	224.312	-1.668	0	40	BAAB	
COC(=O)CNC(=O)C1=NN(C)C(=O)CC1	35174768	FSTWIAHTJKVSNE-UHFFFAOYSA-N	227.220	-1.116	0	40	BAAB	
Cn1c(=O)cc(N2CCOCC2)[nH]c1=O	1497599	IMNCZQBLOHIUTI-UHFFFAOYSA-N	211.221	-1.090	0	40	BAAB	
O=c1ccn([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4127125	CYFJUPFBCYRZFA-GVYWOMJSSA-N	244.203	-2.852	0	40	BAAB	
CCSC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4982791	KNJUGDLMHZKKIT-WCTZXXKLSA-N	226.294	-1.825	0	40	BAAB	
C[C@H](O)CNN(C[C@H](C)O)C[C@@H](C)O	19169435	ATJQVEIIJKPBRF-XHNCKOQMSA-N	206.286	-1.065	0	40	BAAB	
O=C1C=C(CCC2=CC(=O)NC2=O)C(=O)N1	90661064	WIGKKBZBLVSJLN-UHFFFAOYSA-N	220.184	-1.068	0	40	BAAB	
COC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5339392	XKUDFQVEEJBAQZ-OVHBTUCOSA-N	240.208	-4.044	0	40	BAAB	
OC[C@H]1O[C@@H](O)C(Cl)(Cl)[C@@H](O)[C@H]1O	5352949	JTAACDNTQZOVKU-MGCNEYSASA-N	233.047	-1.408	0	40	BAAB	
O=c1ncccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1F	5813287	WQIKHPATWLOZFO-HSNKUXOKSA-N	230.195	-1.168	0	40	BAAB	
CCC(=O)NN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21	256030320	MSYWOMOKYPLGTO-NTSWFWBYSA-N	247.276	-1.382	0	40	BAAB	
OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4726902	BGWQRWREUZVRGI-YXVPSNDASA-N	210.182	-3.861	0	40	BAAB	in-man,metabolite
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O	6524240	CKZJTNZSBMVFSU-UBKIQSJTSA-N	243.219	-1.828	0	40	BAAB	in-vitro
CNC(=O)[C@@H]1CNCCN(S(C)(=O)=O)C1	72344439	DHMLCMNPXJPEDR-SSDOTTSWSA-N	235.309	-1.787	0	40	BAAB	
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	9212369	ZWAOHEXOSAUJHY-LCAOHGEVSA-N	246.194	-1.685	0	40	BAAB	biogenic,in-vitro
NC(=O)Cn1cc(C[C@@H]2NC(=O)NC2=O)nn1	98210277	PANFGXDPMPQOJT-YFKPBYRVSA-N	238.207	-2.486	0	40	BAAB	
O=C1[C@H]2C[C@@H](O)CN2C(=O)[C@@H]2C[C@H](O)CN12	141553132	KQGWDKDNHSCHDL-KVFPUHGPSA-N	226.232	-2.076	0	40	BAAB	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1F	388678	ODKNJVUHOIMIIZ-LYFYHCNISA-N	246.194	-1.684	0	40	BAAB	
N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	1575290	FRYULLIZUDQONW-IUYQGCFVSA-N	248.191	-2.168	0	40	BAAB	endogenous,in-man
O=c1ccn([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4127122	CYFJUPFBCYRZFA-JBBNEOJLSA-N	244.203	-2.852	0	40	BAAB	
CS(=O)(=O)CC[C@@H](N)P(=O)(O)O	1643467	OVQVMRUICUZELT-BYPYZUCNSA-N	217.183	-1.116	0	40	BAAB	
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4353160	HSNZZMHEPUFJNZ-CEGFXJEYSA-N	210.182	-4.016	0	40	BAAB	in-man
O=C1N[C@@H](O)CCN1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4995005	UCKYOOZPSJFJIZ-TXXZRHAASA-N	248.235	-2.841	0	40	BAAB	
COCC(=O)N[C@H]1C[C@@H](CO)[C@H](O)C1	85468601	FLFJLFDSNOHZLG-BIIVOSGPSA-N	203.238	-1.119	0	40	BAAB	
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCS1	253921235	WUTYHHGXIMYRKB-QYYLWSOASA-N	223.294	-1.888	0	40	BAAB	
CC1(C)OC[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)O1	584577834	CWNIYRGNKYHYHW-RULNZFCNSA-N	222.237	-1.787	0	40	BAAB	
CNCC(=O)NCCN1CCOCC1	19437272	QZDZZRPPVIUHTN-UHFFFAOYSA-N	201.270	-1.346	0	40	BAAB	
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1NCCS1	253921238	WUTYHHGXIMYRKB-ZXVYDBTHSA-N	223.294	-1.888	0	40	BAAB	
CC(=O)OCCOCn1cc(C)[n+]([O-])nc1=O	1608034	VTYKEMIQXQMRGR-UHFFFAOYSA-N	243.219	-1.278	0	40	BAAB	
NCC(=O)N[C@H](CCC(N)=O)C(=O)O	2561012	PNMUAGGSDZXTHX-SCSAIBSYSA-N	203.198	-2.220	0	40	BAAB	endogenous,in-man
C[C@@H](O)[C@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	17994680	LNXRKRFGNHXANN-CVYQJGLWSA-N	237.219	-1.291	0	40	BAAB	endogenous,in-man
Cn1c(=O)c2c(nc(NN)n2C)n(C)c1=O	18118630	IIVOIFFBPUQXLN-UHFFFAOYSA-N	224.224	-1.744	0	40	BAAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCNCC1	20268549	ZOIKHJAOHBTYCO-QMMMGPOBSA-N	232.305	-1.147	0	40	BAAB	in-vitro
C=CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	44135595	XJNKZTHFPGIJNS-OAHBRNHXSA-N	220.221	-2.011	0	40	BAAB	
CN1C(=O)N(CO)[C@@H]2[C@@H]1N(CO)C(=O)N2CO	1065756	AAUFEYGCXLUQBU-WDSKDSINSA-N	246.223	-2.407	0	40	BAAB	
C[C@@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	1731783	XAEWTDMGFGHWFK-DMTCNVIQSA-N	204.182	-1.622	0	40	BAAB	endogenous,in-man
CC(C)=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34614967	GQJQCKUJCHMTNF-KAMPLNKDSA-N	248.275	-1.231	0	40	BAAB	biogenic,in-vitro
O=C1CC[C@@H](NS(=O)(=O)C2CC2)C(=O)N1	84405103	WGKXNIMVHVVHQK-ZCFIWIBFSA-N	232.261	-1.127	0	40	BAAB	
O=CN1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21	217421119	LZGPNUZKKOYXLZ-UHNVWZDZSA-N	204.207	-1.666	0	40	BAAB	
Nc1nc(N)c2nc(OS(=O)(=O)O)[nH]c2n1	604971565	NWNQSDFNVDVPIY-UHFFFAOYSA-N	246.208	-1.301	0	40	BAAB	
O=C1CC[C@H](O)N1CN1C(=O)CC[C@@H]1O	1613037	GXGZFNGGOBBHFN-XPUUQOCRSA-N	214.221	-1.175	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1NC(C)=O	4887000	HQEWNHTWZBVBMG-OSMVPFSASA-N	205.210	-1.784	0	40	BAAB	
CCOC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	5047976	ZSDGZACFKKKHLW-FMDGEEDCSA-N	238.236	-2.626	0	40	BAAB	
O[C@@H](CN1CCCNCC1)CN1CCOCC1	64875810	MIJIWGLPVCQNMD-LBPRGKRZSA-N	243.351	-1.025	0	40	BAAB	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1NCCS1	253921237	WUTYHHGXIMYRKB-WXUMCUSRSA-N	223.294	-1.888	0	40	BAAB	
CC(=O)N1CCN(C)[C@@H](C(=O)N(C)CCO)C1	257234234	GSRYJBUNJQEFAH-SNVBAGLBSA-N	243.307	-1.400	0	40	BAAB	
CN[C@H]1C[C@H](O)[C@@](O)(CN2CCCC2)[C@H](O)C1	257284972	PFCMHOADFASXRN-NEBACSHRSA-N	244.335	-1.083	0	40	BAAB	
CCS[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	5004074	KZXGZIMTQMOXAP-BJNUKLAGSA-N	224.278	-1.461	0	40	BAAB	
NC(=O)[C@@]1(O)O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	34800341	LLQMYEACSUUINB-URDJKYRMSA-N	209.154	-4.408	0	40	BAAB	
O=C(O)CNCCN(CC(=O)O)CC(=O)O	22028872	OUDSFQBUEBFSPS-UHFFFAOYSA-N	234.208	-1.868	0	40	BAAB	in-vitro
O=C1CN([C@H]2CCS(=O)(=O)C2)C(=O)CO1	217342111	BEYBWSFHVMEVOQ-LURJTMIESA-N	233.245	-1.441	0	40	BAAB	
CNS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O	85397273	DLHMOORUXNFVRE-UHFFFAOYSA-N	248.264	-2.426	0	40	BAAB	
CC(=O)NC[C@H]1OC[C@@H](N(C)C)[C@@H]1O	96296076	VEQITTJAWWDTQV-HLTSFMKQSA-N	202.254	-1.188	0	40	BAAB	biogenic,in-vitro
COC(=O)c1cn([C@H]2COC[C@H]2O)nn1	238857039	XVKRKAHAGSIFFG-NKWVEPMBSA-N	213.193	-1.003	0	40	BAAB	
COC(=O)N[C@H]1C(=O)CCC(=O)[C@H]1C(N)=O	1591513	WUPRNLRLKCMRBG-RQJHMYQMSA-N	228.204	-1.256	0	40	BAAB	
COC(=O)[C@H](C)N1C(=O)N[C@H]2NC(=O)N[C@@H]21	13479702	LUJYPQNWGYGWCB-VPENINKCSA-N	228.208	-1.462	0	40	BAAB	
O=C1NC(=O)[C@@]2(CCS(=O)(=O)C2)N1	61868464	NHYKQOMMGJRMIY-LURJTMIESA-N	204.207	-1.617	0	40	BAAB	
CC(=O)NCCNCCNCCNC(C)=O	96031411	WJZSOPBEHMQITR-UHFFFAOYSA-N	230.312	-1.562	0	40	BAAB	in-vitro
CC(C)(CO)N1C(=O)N[C@@H]2NC(=O)N[C@H]21	203993	CHINQLIDNHMXPU-WHFBIAKZSA-N	214.225	-1.253	0	40	BAAB	
N=C(N)N(CCC[C@H](N)C(=O)O)[N+](=O)[O-]	27740002	ZXGQUZOHXHNDPE-BYPYZUCNSA-N	219.201	-1.434	0	40	BAAB	in-vivo
C[C@@H]1CN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	104890509	FEYHMSUYKIMUAL-CWKFCGSDSA-N	244.247	-1.358	0	40	BAAB	
O=c1nc(O)c(F)cn1[C@@H]1CNC[C@H]1O	257225322	FFSMANGKWSTNSB-PHDIDXHHSA-N	215.184	-1.407	0	40	BAAB	
CN(CN(C=O)CN(C)[N+](=O)[O-])[N+](=O)[O-]	3205100	JSNOBHABIRZYPS-UHFFFAOYSA-N	221.173	-1.393	0	40	BAAB	
CN(C)C(=O)/C=c1/[nH]c(=O)/c(=C/C(=O)O)s1	3768462	WQIABSYXZKSCSA-GLIMQPGKSA-N	242.256	-1.830	0	40	BAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)c1	3870927	OGADSZTVCUXSOK-ZQNVIIHSSA-N	242.231	-1.958	0	40	BAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)n1	5758598	NVZFZMCNALTPBY-JPCMASIJSA-N	245.210	-1.586	0	40	BAAB	
CNc1c(N2CCN(C(C)=O)CC2)c(=O)c1=O	101690007	LMOJTLLBLQNZGU-UHFFFAOYSA-N	237.259	-1.007	0	40	BAAB	
Nc1nnc([C@H](O)[C@H](O)[C@H](O)CO)s1	308455710	BMXOGRUKYCYBGX-BXXZVTAOSA-N	221.238	-2.132	0	40	BAAB	
C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	2560956	WVRUNFYJIHNFKD-RITPCOANSA-N	245.283	-1.834	0	40	BAAB	endogenous,in-vitro
O=C1C=C([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	4933571	FFLUMYXAPXARJP-MLQRGLMKSA-N	229.188	-2.949	0	40	BAAB	
COCCN1C[C@@H](O)[C@H](NC(=O)COC)C1	257217807	DASGVAAUNOCWFN-RKDXNWHRSA-N	232.280	-1.560	0	40	BAAB	
CC1(C)O[C@H]2[C@@H](O)[C@H]([C@H](O)CO)O[C@@H]2O1	4159924	BGGCXQKYCBBHAH-IMFYSGRJSA-N	220.221	-1.423	0	40	BAAB	
C[C@@H]1CN([C@@H]2C[C@H](O)[C@H](CO)O2)C(=O)NC1=O	4543565	FEYHMSUYKIMUAL-KVPKETBZSA-N	244.247	-1.358	0	40	BAAB	biogenic,in-vitro
O=c1n[n+]([O-])ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5189524	WFWMIUSHSIJAKH-BNHYGAARSA-N	245.191	-3.512	0	40	BAAB	
Cn1nnnc1SCc1cc(=O)[nH]c(=O)[nH]1	5943366	NBEPULGXXDAYMW-UHFFFAOYSA-N	240.248	-1.121	0	40	BAAB	
Cn1cc(C(=O)N[C@H](CO)C(=O)O)cn1	20215877	CYXDPQISCOMXAN-ZCFIWIBFSA-N	213.193	-1.405	0	40	BAAB	
CN1CCN(CC(N)=O)C[C@@H](C(=O)N(C)C)C1	257275913	NRMRHGQWNSMXGD-VIFPVBQESA-N	242.323	-1.577	0	40	BAAB	
CCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	2387141	UQRORFVVSGFNRO-XKNYDFJKSA-N	219.281	-1.454	0	40	BAAB	biogenic,in-vitro
CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O	2558960	IZJNUYGFKMBWKR-LURJTMIESA-N	245.235	-2.043	0	40	BAAB	
N[C@H]1CC(=O)N(CCN2CCOCC2)C1	35679861	XBXRWRFAJLQBJR-VIFPVBQESA-N	213.281	-1.122	0	40	BAAB	in-vitro
O=P(O)(O)OC[C@H](O)[C@H](O)[C@H]1C=NC=N1	101253053	SIVIZMCKQNFBMT-NGJCXOISSA-N	238.136	-1.701	0	40	BAAB	in-vitro
NC(=O)c1nnn([C@H]2COC[C@H]2O)c1N	256054423	WEQMVBMENRGEJR-IUYQGCFVSA-N	213.197	-2.109	0	40	BAAB	
O=C(O)CCN[C@H]1CS(=O)(=O)C[C@H]1O	3035138	NXYDPTKVWOEPPC-NTSWFWBYSA-N	223.250	-1.791	0	40	BAAB	in-vitro
C[C@H](O)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C	4318064	SRWQLEXPSRAOBF-BYPYZUCNSA-N	239.235	-1.614	0	40	BAAB	
CO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@H]1O	4353162	GJUAFBSAJCBGRU-CIAXFZGJSA-N	224.209	-3.206	0	40	BAAB	
CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	4721247	BOFXVYGDIRCHEQ-BGQSDYCZSA-N	208.166	-2.475	0	40	BAAB	
CCOC(=O)[C@@H]1CN(CC)C(=O)C(=O)N1	225793856	ZCSJDXZFXJEPKE-LURJTMIESA-N	214.221	-1.104	0	40	BAAB	
COCCCN[C@H]1CS(=O)(=O)C[C@@H]1O	1771406	LANSYMMLEOTWHI-YUMQZZPRSA-N	223.294	-1.230	0	40	BAAB	
C[C@H](O)C(=O)NCC(=O)O[C@@H](C)C(=O)O	238482617	WESDLHZPQMLVPM-WHFBIAKZSA-N	219.193	-1.500	0	40	BAAB	
O=S1(=O)C[C@H](O)[C@@H](N2CCN[C@H]2O)C1	252514091	BDWXXDNDMOCNAM-LYFYHCNISA-N	222.266	-2.675	0	40	BAAB	
CC(=O)O[C@H](C(N)=O)[C@H](OC(C)=O)C(=O)O	1725810	VOUFRFNBAKXREI-WDSKDSINSA-N	233.176	-1.580	0	40	BAAB	
O=c1[nH]c(=O)c2nc3nonc3nc2[nH]1	3162998	BRSJGTWCJIXXMY-UHFFFAOYSA-N	206.121	-1.457	0	40	BAAB	
Cc1nn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4876921	LXHOFEUVCQUXRZ-VQVTYTSYSA-N	243.219	-2.119	0	40	BAAB	biogenic
COC(=O)c1nnn(CC(N)=O)c1C(=O)OC	71328518	UEWABLWKFIXADI-UHFFFAOYSA-N	242.191	-1.663	0	40	BAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	3881902	OVRNDRQMDRJTHS-YQXRAVKXSA-N	221.209	-3.078	0	40	BAAB	in-vitro
NC(=O)c1c(N)ncn1[C@@H]1CO[C@@H](CO)[C@@H]1O	4963361	PZCUNCCXFHZVBU-JCGDXUMPSA-N	242.235	-2.143	0	40	BAAB	
O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)N2C1=O	12502559	OIURYJWYVIAOCW-HGVZOGFYSA-N	232.192	-4.272	0	40	BAAB	
Cc1cn([C@@H]2C[C@@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O	17187167	ADVCGXWUUOVPPB-PRJMDXOYSA-N	241.247	-1.548	0	40	BAAB	world
CN(C(=O)CN1CCO[C@@H](C(N)=O)C1)C1CC1	51102237	ANZJPIYHKPBMGG-SECBINFHSA-N	241.291	-1.207	0	40	BAAB	
NC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(N)=O	1655603	WLEAHMOLLIDTKD-MMPJQOAZSA-N	208.170	-4.599	0	40	BAAB	
O=c1cnn([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4160021	JBPNKDXGFWRDOM-QMTIVRBISA-N	245.191	-3.457	0	40	BAAB	
O=C(O)[C@@H]1COCCN1C(=O)Cn1cnnn1	88375393	LZPFUYNSVSODBO-LURJTMIESA-N	241.207	-2.015	0	40	BAAB	
CS(=O)(=O)CC[C@H](N)P(=O)(O)O	6425006	OVQVMRUICUZELT-SCSAIBSYSA-N	217.183	-1.116	0	40	BAAB	
O=C1CCN([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)C(=O)N1	2558628	ZPTBLXKRQACLCR-PSQAKQOGSA-N	246.219	-2.633	0	40	BAAB	
COCC(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1	85468596	FLFJLFDSNOHZLG-GJMOJQLCSA-N	203.238	-1.119	0	40	BAAB	
O=c1[nH]nc([C@H](O)[C@H](O)[C@@H](O)CO)c(=O)[nH]1	16136247	IRHVDTOBGAGTEF-RMXLIXJLSA-N	233.180	-3.794	0	40	BAAB	
O=S1(=O)C[C@H]2ONC(=S)N[C@H]2C1	40168129	AGRXKQPAEBMYID-IUYQGCFVSA-N	208.264	-1.439	0	40	BAAB	
CN1CCN(C(=O)[C@H]2COCCN2)CC1	83871896	PJGKJQSDJRGZLI-SECBINFHSA-N	213.281	-1.251	0	40	BAAB	
C[C@]12C=C[C@@](CO)(O1)[C@H]1C(=O)NC(=O)[C@H]12	226628307	DXIMXKNZIUAAQU-ZRVLKLQWSA-N	209.201	-1.035	0	40	BAAB	
CC1(C)N=c2c(ncn2N)=C(C(N)=O)N1	1855302	RLXTUWDMRBXRNK-UHFFFAOYSA-N	208.225	-2.851	0	40	BAAB	
CCS(=O)(=O)N1CCN(CCN)CC1	20181677	YFMQXMSYZYQDFV-UHFFFAOYSA-N	221.326	-1.088	0	40	BAAB	
CN1CCN(C(=O)Cn2cnnn2)CC1	28224810	TWOIANKFIUIYAL-UHFFFAOYSA-N	210.241	-1.553	0	40	BAAB	
O=c1cc/c(=N/O)c2c(=N/O)/c(=N/O)ccc1=2	100365794	QLSNYKNOCCKNSP-XGRXXXSJSA-N	233.183	-1.483	0	40	BAAB	
N[C@]1(C(=O)O)CS(=O)(=O)[C@@H]2[C@H](C(=O)O)[C@@H]21	255963339	AVDUGNCTZRCAHH-PAMHENJLSA-N	235.217	-2.104	0	40	BAAB	in-vitro
O=C(O)[C@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1	5273581	ONPXCLZMBSJLSP-GJMOJQLCSA-N	228.248	-1.215	0	40	BAAB	endogenous,in-man
N[C@H](C(=O)O)[C@@](N)(CC(=O)O)C(=O)O	19366731	LOOXCFGXUBKZII-CVYQJGLWSA-N	206.154	-2.345	0	40	BAAB	
C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O	1605278	FRJIAZKQGSCKPQ-FSPLSTOPSA-N	226.236	-1.131	0	40	BAAB	endogenous,in-man
OCCN1CCN(c2ccc3nnnn3n2)CC1	14137971	GFPVSJVXTZSHCM-UHFFFAOYSA-N	249.278	-1.366	0	40	BAAB	
O=C([C@H]1CCCN1)N1CCN(CCO)CC1	35187948	WZVAVPBLIQHLPK-SNVBAGLBSA-N	227.308	-1.125	0	40	BAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)c1	3870928	OGADSZTVCUXSOK-JZKKDOLYSA-N	242.231	-1.958	0	40	BAAB	
O=C1O[C@H]2[C@@H](O)CO[C@@]23O[C@H](O)CC[C@@]13O	5600512	GZVOEJHQEJWUKO-OGUNVFQTSA-N	232.188	-2.141	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1F	3977743	ODKNJVUHOIMIIZ-QYNIQEEDSA-N	246.194	-1.684	0	40	BAAB	biogenic,investigational
N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@H](CO)O[C@H]12	9211296	BBDAGFIXKZCXAH-VXUIKNBNSA-N	225.204	-1.626	0	40	BAAB	
CNCC(=O)N[C@H]1CCS(=O)(=O)C1	19423979	SZJSMBPLUWLLPN-LURJTMIESA-N	206.267	-1.491	0	40	BAAB	in-vitro
O=C(O)[C@@H]1CC[C@@H]2C(=O)NCC(=O)N2C1	82372862	RKPQQKQADVXVCA-PHDIDXHHSA-N	212.205	-1.192	0	40	BAAB	
CN(C)CCNc1c(NCCO)c(=O)c1=O	101690064	FOTUFSZQGPLHLQ-UHFFFAOYSA-N	227.264	-1.340	0	40	BAAB	
CN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4566612	CUGDYSSBTWBKII-LXGUWJNJSA-N	209.242	-3.016	0	40	BAAB	
CC(=O)NC(=S)NC(=O)c1ncn[nH]1	5378187	UPZNYQKSALPDCY-UHFFFAOYSA-N	213.222	-1.045	0	40	BAAB	
C[C@H](CO)NC(=O)Cn1ccc(=O)[nH]c1=O	35205078	OKINCTDYVMBFKE-ZCFIWIBFSA-N	227.220	-1.966	0	40	BAAB	
NC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NC(N)=O	3160849	OWTPPOWQVKMDBY-IMJSIDKUSA-N	236.253	-2.511	0	40	BAAB	
OC[C@H]1O[C@@H](O)C(Cl)(Cl)[C@@H](O)[C@@H]1O	5352954	JTAACDNTQZOVKU-SQOUGZDYSA-N	233.047	-1.408	0	40	BAAB	
CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O	5438581	NELQYZRSPDCGRQ-DBRKOABJSA-N	219.193	-2.869	0	40	BAAB	in-vivo
Nc1ccn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)n1	6091572	ZHHOTKZTEUZTHX-SHYZEUOFSA-N	227.220	-1.534	0	40	BAAB	in-vitro
Cc1cnc([C@H](O)[C@H](O)[C@@H](O)CO)cn1	14638260	ZHCOCLGEHTXBQU-XHNCKOQMSA-N	214.221	-1.467	0	40	BAAB	biogenic,in-vitro
Cc1cn([C@@H]2OC[C@@H](O)[C@H]2CO)c(=O)[nH]c1=O	33747619	OYMWESKOJUUSJH-ZXFLCMHBSA-N	242.231	-1.657	0	40	BAAB	
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O	80570586	ZWAOHEXOSAUJHY-OFQXIGDBSA-N	246.194	-1.685	0	40	BAAB	biogenic,in-vitro
COC(=O)C1=[N+]([O-])[N+]([O-])=C(C(=O)OC)C1=O	19167642	FDSGBUOTAIYGID-UHFFFAOYSA-N	230.132	-2.267	0	40	BAAB	
C[C@@]1(O)[C@H](O)O[C@@H](CO)[C@@](C)(O)[C@]1(C)O	43509316	GPTAERRRMVIOFP-CBHQDSPSSA-N	222.237	-2.051	0	40	BAAB	
NCCC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)O	100004300	LPRWJQIYUVKYCW-BQBZGAKWSA-N	226.236	-1.224	0	40	BAAB	in-vitro
Cn1c(=O)[nH]c(=O)c2[nH]c(NCCCO)nc21	1840392	XPCFKIOWUGKYPA-UHFFFAOYSA-N	239.235	-1.256	0	40	BAAB	biogenic
OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@@H]1CO	5047663	HNLZDRCHRHTCLI-YWIQKCBGSA-N	206.194	-1.546	0	40	BAAB	biogenic
O=C(O)[C@H]1[C@H](C(=O)O)[C@H](C(=O)O)O[C@H]1C(=O)O	12405021	UFOIOXZLTXNHQH-ORZLYADOSA-N	248.143	-1.675	0	40	BAAB	
CS(=O)(=O)NC[C@@]1(O)CNCCOC1	257223097	DVVYNAXFDPVYAW-ZETCQYMHSA-N	224.282	-2.114	0	40	BAAB	
C[C@@H](N)C(=O)NC[C@@H]1CN(C)CCO1	85790619	SMCNUDSJHLCHQJ-HTQZYQBOSA-N	201.270	-1.220	0	40	BAAB	
CN(C)CCn1cnc2c1C(=O)NC(=O)[C@@H]2N	20101590	CDERCPMEMWDLLU-ZCFIWIBFSA-N	237.263	-1.286	0	40	BAAB	
O=C1CC[C@H](N2C(=O)C=CC2=O)C(=O)N1	84405229	SCNDLANJPTVECR-YFKPBYRVSA-N	208.173	-1.283	0	40	BAAB	
N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	1575291	FRYULLIZUDQONW-QWWZWVQMSA-N	248.191	-2.168	0	40	BAAB	endogenous,in-man
CO[C@@H]1O[C@H]([C@@H](C)O)[C@H](O)[C@H](O)[C@@H]1O	5047990	PNWOVLBMFHSUMR-PSGKDBJXSA-N	208.210	-2.179	0	40	BAAB	
C[C@]1(O)Nc2nc3[nH]cnc3c(=O)n2[C@@H]1O	5386408	MBBIRPAHCWAGOA-HTRCEHHLSA-N	223.192	-1.256	0	40	BAAB	
N=C(N)SC[C@@H](O)CS(=O)(=O)O	20028810	MDAJIJPBJUTIEW-GSVOUGTGSA-N	214.268	-1.138	0	40	BAAB	
Cn1cnnc1CN[C@H]1CC(=O)NC1=O	103337537	DJXDIOMLUOUFNX-YFKPBYRVSA-N	209.209	-1.680	0	40	BAAB	
C[C@H](O)C(=O)N[C@@H](CC(N)=O)C(=O)O	238483531	KKPWOCSGTDIOHE-IMJSIDKUSA-N	204.182	-2.188	0	40	BAAB	
CC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	247924774	IBONACLSSOLHFU-OZRXBMAMSA-N	221.209	-3.078	0	40	BAAB	
O=C(O)[C@@H]1OCO[C@@H]2[C@@H](CO)OCO[C@@H]12	4403777	BTGUTYBGUMWGBV-DBRKOABJSA-N	220.177	-1.454	0	40	BAAB	
CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CO)C(N)=O	4764175	FOOUZXADKLFCKC-VQVTYTSYSA-N	217.269	-1.678	0	40	BAAB	
C[C@H]1CS(=O)(=O)C[C@H]1C(C(N)=O)C(N)=O	5211799	HWHSFUROVJETOY-CRCLSJGQSA-N	234.277	-1.746	0	40	BAAB	
O=c1nc(NCCN2CCOCC2)cn[nH]1	11903593	UKTPIVJITVHACR-UHFFFAOYSA-N	225.252	-1.091	0	40	BAAB	
NC(=O)C1CCN(C(=O)COCC(=O)O)CC1	41072534	KGHJXMUXEIHOJK-UHFFFAOYSA-N	244.247	-1.189	0	40	BAAB	
NC(=O)C(C[C@H]1COCCO1)C(N)=O	506677	QXFQTVXRPAIQNR-YFKPBYRVSA-N	202.210	-1.621	0	40	BAAB	
Nc1nc(N)nc(CCc2nc(N)nc(N)n2)n1	1674441	ZUHMEUFBTDOKPX-UHFFFAOYSA-N	248.254	-1.829	0	40	BAAB	
CCOC(=O)[C@H]1CN(C)C(=O)C(=O)N1	225793828	VNNGYCCSIPQMHR-RXMQYKEDSA-N	200.194	-1.494	0	40	BAAB	
O[C@@H]1CO[C@H](Sc2ncc[nH]2)[C@H](O)[C@@H]1O	5545202	YURNUDNWFDWGCC-DBRKOABJSA-N	232.261	-1.059	0	40	BAAB	
NC(=O)c1cn(CCC(=O)O)c(=O)nc1O	521399619	OAXBOGYHWRIZEN-UHFFFAOYSA-N	227.176	-1.478	0	40	BAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1	6524892	UHDGCWIWMRVCDJ-ZAKLUEHWSA-N	243.219	-2.563	0	40	BAAB	in-vivo
CN1CCN(S(=O)(=O)CC(=O)O)CC1	20244718	LTEMSUYSUQCRGJ-UHFFFAOYSA-N	222.266	-1.352	0	40	BAAB	in-vitro
Cn1cc(COCCO)c(=O)n(C)c1=O	62714230	HXYHAJYVUGXHNA-UHFFFAOYSA-N	214.221	-1.407	0	40	BAAB	
O=c1ccn(CCC(CO)CO)c(=O)[nH]1	1555634	GKOMRURXWOGEBX-UHFFFAOYSA-N	214.221	-1.473	0	40	BAAB	
O=[S@@](O)O[C@@H]1CS(=O)(=O)C[C@@H]1O	5382686	QYODKVAOERBGKD-IUYQGCFVSA-N	216.236	-1.702	0	40	BAAB	
N=c1nc2n(cc1F)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O2	6494972	PAYBYKKERMGTSS-GCJQMDKQSA-N	243.194	-1.487	0	40	BAAB	
C[C@@H](C(=O)NC1COC1)N1C[C@@H](N)CCC1=O	217542186	FTJTZVWEXYCGAT-YUMQZZPRSA-N	241.291	-1.160	0	40	BAAB	
CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O	2560966	KWBQPGIYEZKDEG-FSPLSTOPSA-N	231.252	-1.586	0	40	BAAB	endogenous,in-man
NC(=O)c1cncn1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	5545215	CSACQGNJGKANPQ-JXOAFFINSA-N	243.219	-2.407	0	40	BAAB	
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1	6603353	IWUCXVSUMQZMFG-XWJKOJJASA-N	244.207	-3.012	0	40	BAAB	biogenic,investigational
CNC(=O)C(=O)NCCN1CCOCC1	19831234	RBKAMLTXHYAJDE-UHFFFAOYSA-N	215.253	-1.819	0	40	BAAB	
NC(=O)C(NC(=O)C[C@H]1C=CCC1)C(N)=O	24839333	KMEOJJZGOFWWBE-LURJTMIESA-N	225.248	-1.202	0	40	BAAB	
CNC(=O)[C@@H](C)NC(=O)Cn1cncn1	55957921	TZUOKVMJKZQKRW-ZCFIWIBFSA-N	211.225	-1.471	0	40	BAAB	
CCn1nnc2c(=O)n(CC(=O)NC)cnc21	13531530	LWVUKLAWHADOEN-UHFFFAOYSA-N	236.235	-1.246	0	40	BAAB	
C[C@@H](CO)NC(=O)Cn1ccc(=O)[nH]c1=O	35205077	OKINCTDYVMBFKE-LURJTMIESA-N	227.220	-1.966	0	40	BAAB	
CCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	1857524247	IWJBVMJWSPZNJH-WIKBCIAESA-N	222.193	-2.085	0	40	BAAB	
O=C(O)C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	4530779	BZZCQGGHDQIPST-ZLVJYMQZSA-N	208.166	-2.739	0	40	BAAB	
CC(=O)N1CCN(S(N)(=O)=O)CC1	40217529	WHSSQEKAYHWNHJ-UHFFFAOYSA-N	207.255	-1.646	0	40	BAAB	in-vitro
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCCS1	59946561	WUTYHHGXIMYRKB-DMHSOCPYSA-N	223.294	-1.888	0	40	BAAB	
Cn1cc(C(=O)N[C@H]2CCC(=O)NC2=O)cn1	82258667	ICAYVWJHRCMDIP-ZETCQYMHSA-N	236.231	-1.045	0	40	BAAB	
CO[C@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O	220746261	YEEFEWNECFNTEE-LQOSVEJXSA-N	208.210	-1.913	0	40	BAAB	
NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O	2561006	SUENNJKZJSVCKD-BYPYZUCNSA-N	247.207	-2.895	0	40	BAAB	in-vitro
NC(=O)C(NC(=O)NC1CC1)C(N)=O	29320143	ZCQDRAJFOYRJBM-UHFFFAOYSA-N	200.198	-2.213	0	40	BAAB	
O=C1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O	100743450	NUYDBDGECBIUPJ-ZUHYCWGWSA-N	238.192	-4.291	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	2013424	DSLZVSRJTYRBFB-YCAKELIYSA-N	210.138	-3.401	0	40	BAAB	endogenous,in-man
O=C1CN(C(=O)c2ccc[nH]c2=O)CCN1	23421186	SFHLDISTZNCBOA-UHFFFAOYSA-N	221.216	-1.053	0	40	BAAB	
NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CN1	78212024	LJIRBXZDQGQUOO-JGWLITMVSA-N	246.223	-3.277	0	40	BAAB	
CN(C)CC(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257254794	KESHKOQHEITTPN-SECBINFHSA-N	242.323	-1.577	0	40	BAAB	
NC(=O)C(C[C@@H]1COCCO1)C(N)=O	506678	QXFQTVXRPAIQNR-RXMQYKEDSA-N	202.210	-1.621	0	40	BAAB	
Cn1c(=O)c2c(nc(CN)n2C)n(C)c1=O	6083389	UOFVAHNRXGNWKA-UHFFFAOYSA-N	223.236	-1.571	0	40	BAAB	
C[C@@H]1C(=O)NCCN1C(=O)CS(C)(=O)=O	69606594	ZOUVGXMAYAOMEA-ZCFIWIBFSA-N	234.277	-1.622	0	40	BAAB	
CC(C)NC(=O)CNC1CS(=O)(=O)C1	308557043	ZYXNVKJQYSEWNA-UHFFFAOYSA-N	220.294	-1.102	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	4195038	ZEVOCXOZYFLVKN-ABRLLLAPSA-N	235.236	-2.424	0	40	BAAB	
Nc1ncc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17064650	MPDKOGQMQLSNOF-VZFHVOOUSA-N	243.219	-2.494	0	40	BAAB	
Cn1cnc2c1c(=O)[nH]c(=O)n2CCO	299457	UIESMGHISBUUAM-UHFFFAOYSA-N	210.193	-1.584	0	40	BAAB	
COC(=O)CNC(=O)c1nccnc1N	30695513	PDEJRXVDOINCET-UHFFFAOYSA-N	210.193	-1.038	0	40	BAAB	
O=C(O)CCC(=O)N[C@H]1CCC(=O)NC1=O	82258153	AKTWPBONCVUKAV-YFKPBYRVSA-N	228.204	-1.227	0	40	BAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	3830626	UHDGCWIWMRVCDJ-VXUIKNBNSA-N	243.219	-2.563	0	40	BAAB	investigational
Nc1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	4195022	OZQDLJNDRVBCST-CDGOZMSNSA-N	244.207	-3.168	0	40	BAAB	
CC(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	4721252	VNWLUVCBYSFSIM-DQPRTBOESA-N	206.194	-1.623	0	40	BAAB	
CO[C@H]1OC[C@@H](NC(C)=O)[C@@H](O)[C@H]1O	4896638	BVVUVQCIXLDESL-XUTVFYLZSA-N	205.210	-1.784	0	40	BAAB	
O=C1NCCCN1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5121080	RUEVGIQZRMULBN-FKSUSPILSA-N	232.236	-2.159	0	40	BAAB	
Cn1nnnc1SC[C@H](O)COCCO	5669994	XPIDYFLKFKVFNU-ZCFIWIBFSA-N	234.281	-1.328	0	40	BAAB	
Cn1c(CNC(=O)CCN)cc(=O)n(C)c1=O	13625055	WQHODNVDZAWSOO-UHFFFAOYSA-N	240.263	-1.951	0	40	BAAB	
COC(=O)c1cnn(C)c1S(N)(=O)=O	39619408	UNWLBZTZCSGYIE-UHFFFAOYSA-N	219.222	-1.146	0	40	BAAB	
Cn1cnc(S(=O)(=O)NCC(=O)O)c1	52096023	VQYWQXMKYDGBEO-UHFFFAOYSA-N	219.222	-1.217	0	40	BAAB	in-vitro
CN1C[C@H]2CN(S(C)(=O)=O)CCN2C1=O	85436085	YRPJSTFLHXMKJA-ZETCQYMHSA-N	233.293	-1.002	0	40	BAAB	biogenic,in-vitro
O=C(O)/C(O)=C(\O)[C@H](O)[C@H](O)C(=O)O	1560405156	FLWPCLKWKDZEEI-CJPVWUFDSA-N	208.122	-1.795	0	40	BAAB	
O=C1NC(=O)[C@@H]2C3C=CC([C@H]12)[C@H]1C(=O)NC(=O)[C@H]31	18193199	QTZADOOBSBOMLI-XLXAMCFHSA-N	246.222	-1.420	0	40	BAAB	
CN1C[C@]2(CCCN(C[C@@H](O)CO)C2)C1=O	585099617	SIKXSEVMXRLCKA-KOLCDFICSA-N	228.292	-1.106	0	40	BAAB	
CCS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	1666763	VCCOOWCPEJEMKQ-UHFFFAOYSA-N	204.207	-1.143	0	40	BAAB	
C[C@@H](O)CNN(C[C@@H](C)O)C[C@@H](C)O	19169432	ATJQVEIIJKPBRF-IWSPIJDZSA-N	206.286	-1.065	0	40	BAAB	
O=C1NC(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O	36378396	YKMXWWNVVFTAQV-SCSAIBSYSA-N	232.217	-1.748	0	40	BAAB	
C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O	4533994	WVRUNFYJIHNFKD-NTSWFWBYSA-N	245.283	-1.834	0	40	BAAB	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](N)O[C@@H](CO)[C@H](O)[C@H]1O	895539	MCGXOCXFFNKASF-WXUMCUSRSA-N	220.225	-3.111	0	40	BAAB	
CNC(=O)N1CC(=O)NC[C@]12CCNC2	96238283	SWEQQPLEKKBEEU-SECBINFHSA-N	212.253	-1.510	0	40	BAAB	
NC[C@@H]1[C@@H]2CS(=O)(=O)C[C@H]2[C@@H]1CO	96532900	UTQIHIAGBWFDMI-YWIQKCBGSA-N	205.279	-1.156	0	40	BAAB	
CNc1c(N2CCN(C=O)CC2)c(=O)c1=O	101690246	SXZFHEOANSKJCW-UHFFFAOYSA-N	223.232	-1.397	0	40	BAAB	
NS(=O)(=O)CCN1C(=O)CCC1=O	143843418	MSBDXNMPMYOPBA-UHFFFAOYSA-N	206.223	-1.576	0	40	BAAB	
C[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)O	238418542	ZQMJQKKUBGAYPM-DMTCNVIQSA-N	205.166	-1.589	0	40	BAAB	
CC(=O)NCCNC(=O)c1nonc1N	1738718	FTVOATUNYKNYIO-UHFFFAOYSA-N	213.197	-1.482	0	40	BAAB	
CC[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)OC	2475925	UMSACCDTECHDOP-BYPYZUCNSA-N	228.208	-1.178	0	40	BAAB	
O=C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	113074329	HSNZZMHEPUFJNZ-UMWONPOSSA-N	210.182	-4.016	0	40	BAAB	
NC(=S)NNC1(O)C(=O)NC(=O)NC1=O	5187431	GOHDTOFXBVDEDM-UHFFFAOYSA-N	233.209	-3.621	0	40	BAAB	
NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1	5502210	UZAZHIXEGDBPKD-SQOUGZDYSA-N	244.207	-2.942	0	40	BAAB	
O=C([C@H]1CNCCO1)N1CCN(CCO)CC1	43708030	BRRCJOSUPWKCDD-SNVBAGLBSA-N	243.307	-1.889	0	40	BAAB	
C[C@H](O)CNC(=O)C(=O)Nc1c[nH]ccc1=O	44901098	AHZOGHIZXJCTCC-LURJTMIESA-N	239.231	-1.190	0	40	BAAB	
CCOC(=O)CCN1C(=O)N[C@H]2NC(=O)N[C@H]21	909189	AQWPKTJJZMPBEC-RQJHMYQMSA-N	242.235	-1.070	0	40	BAAB	
O=C(O)CN1C(=O)NC2(CCNCC2)C1=O	57842143	ZQCAERQHPLEPQO-UHFFFAOYSA-N	227.220	-1.255	0	40	BAAB	
Nc1nc(S(=O)(=O)CCCO)n[nH]1	85343341	BYIHFCTUMHSJHI-UHFFFAOYSA-N	206.227	-1.457	0	40	BAAB	
C[C@@]1(O)Nc2nc3[nH]cnc3c(=O)n2[C@H]1O	5386405	MBBIRPAHCWAGOA-XPUUQOCRSA-N	223.192	-1.256	0	40	BAAB	
O=C(NCCN1CCOCC1)c1nc[nH]n1	20428636	BAXQBGHFQYGASK-UHFFFAOYSA-N	225.252	-1.133	0	40	BAAB	
Cn1nnc2c(C(=O)NCCN)ncn2c1=O	228980347	OMIBMSSRGPJUDA-UHFFFAOYSA-N	237.223	-2.489	0	40	BAAB	
CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(N)=O	2561109	QPBAPBYYHVPJOO-BQBZGAKWSA-N	217.269	-1.678	0	40	BAAB	
COC(=O)/C=c1\sc2n(c1=O)CCN=2	13115992	BANPZFXLXJBWEE-PLNGDYQASA-N	212.230	-1.504	0	40	BAAB	
Cn1c(N)c(C(=O)CC(=O)O)c(=O)n(C)c1=O	79006501	HFXDFVCCKPRECG-UHFFFAOYSA-N	241.203	-1.676	0	40	BAAB	
OCC1=C(CO)BBBBBBBBBB1	245285660	YGUNXKSLVBUUFS-UHFFFAOYSA-N	204.290	-7.204	0	40	BAAB	
OC[C@H](O)[C@H](O)C(O)[C@@H](O)[C@@H](O)CO	13298402	OXQKEKGBFMQTML-BXKVDMCESA-N	212.198	-4.225	0	40	BAAB	endogenous,in-man
O=C(NCCO)c1[nH]nc2c1CNCC2	42783863	SNXKRKANAVQCQD-UHFFFAOYSA-N	210.237	-1.223	0	40	BAAB	
NS(=O)(=O)C(F)(F)C(=O)N1CCOCC1	985429	GKGLBCURBVWBDC-UHFFFAOYSA-N	244.219	-1.274	0	40	BAAB	
NC(=O)NCCCC[C@@H](NC(N)=O)C(=O)O	3394332	MIKBDBZLKXLZTM-RXMQYKEDSA-N	232.240	-1.054	0	40	BAAB	
O=C(O)CN1C(=O)N[C@H]2NC(=O)N[C@@H]21	4008783	TWHIGVSBJZXTDM-QWWZWVQMSA-N	200.154	-1.939	0	40	BAAB	
CCCCO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O	12153889	XRGRZXPJJVQDJO-DOLQZWNJSA-N	236.264	-1.395	0	40	BAAB	biogenic,in-vitro
CNC(=O)CN1CC[C@@H]2OCC(=O)N[C@H]2C1	257335149	YIWNQADDNVBHEB-YUMQZZPRSA-N	227.264	-1.678	0	40	BAAB	
COc1nc2c(c(=O)n(C)c(=O)n2C)n1C	1648243	ATPSJRIIRXKPER-UHFFFAOYSA-N	224.220	-1.021	0	40	BAAB	
O=C(NCCO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4683168	DTMUKVUZNZJFNO-MVIOUDGNSA-N	239.224	-4.469	0	40	BAAB	in-man
C[C@H](O)CNC(=O)C(=O)NC[C@@H](C)O	13371199	OZLOFBWCGIVGSM-OLQVQODUSA-N	204.226	-2.020	0	40	BAAB	
C[C@H](N)C(=O)N1CCS(=O)(=O)CC1	36162666	GEYMYRRKAWOGSJ-LURJTMIESA-N	206.267	-1.409	0	40	BAAB	in-vitro
CCOC(=O)NC(=O)c1cn(C)c(=O)[nH]c1=O	36644194	GKHOUGUTPMJLKJ-UHFFFAOYSA-N	241.203	-1.040	0	40	BAAB	
O=C1NCCC[C@H]1C(=O)NC[C@@H](O)CO	192455	VKCQJUULFAMNLJ-RNFRBKRXSA-N	216.237	-2.018	0	40	BAAB	
Cn1c(N)c(NCCO)c(=O)n(C)c1=O	1668424	HLMAXNVAEMEVPP-UHFFFAOYSA-N	214.225	-1.930	0	40	BAAB	
O=C1N[C@H]2[C@H](NC(=O)N2[N+](=O)[O-])N1[N+](=O)[O-]	8386859	YZTLXSKKFIMAKY-JCYAYHJZSA-N	232.112	-1.928	0	40	BAAB	
CCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	34383558	DUKKBXHYYSHSAI-MAUMQABQSA-N	205.254	-1.844	0	40	BAAB	
CC(C)[C@H](NC[C@H](O)[C@@H](O)CO)C(=O)O	71255881	RDRWAVXWDDQLBN-FXQIFTODSA-N	221.253	-1.601	0	40	BAAB	
CC12CN3CCN(CC(C3)[C@@]1(O)CN)C2	22924039	BZTXIQKCGCYABD-ILDUYXDCSA-N	211.309	-1.057	0	40	BAAB	
O=[N+]([O-])OCCN(CCO[N+](=O)[O-])[N+](=O)[O-]	85964506	NZDNCDGEHXHPCO-UHFFFAOYSA-N	240.128	-1.103	0	40	BAAB	
CCOC(=O)[C@H](N)COP(=O)(O)O	197248777	RUTCGGMOOOPHFE-SCSAIBSYSA-N	213.126	-1.014	0	40	BAAB	
CC(C)(CO)N1C(=O)N[C@H]2NC(=O)N[C@@H]21	203989	CHINQLIDNHMXPU-RFZPGFLSSA-N	214.225	-1.253	0	40	BAAB	
Nc1ncnc2c1ncn2C[C@@H](N)C(=O)O	1555631	ZNLYVNWXRJEZDN-SCSAIBSYSA-N	222.208	-1.180	0	40	BAAB	biogenic
C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	2562523	WVRUNFYJIHNFKD-WDSKDSINSA-N	245.283	-1.834	0	40	BAAB	endogenous,in-vitro
Nc1nonc1-n1nnc(CO)c1CO	2565538	MKMLUDAHTGRCOS-UHFFFAOYSA-N	212.169	-1.783	0	40	BAAB	
CNC1=C(Cl)C(=O)O[C@H]1C(C(N)=O)C(N)=O	5248253	YFWRBKODXJDYQO-YFKPBYRVSA-N	247.638	-1.832	0	40	BAAB	
O=C(O)CNC(=O)CCCC(=O)NCC(=O)O	1618084	WOACFZHTODURQC-UHFFFAOYSA-N	246.219	-1.442	0	40	BAAB	
N=C(N)NCCCCNCCCNC(=N)N	5015111	KESWKVCUKVUPPR-UHFFFAOYSA-N	229.332	-1.288	0	40	BAAB	biogenic
OC[C@@H]1O[C@@H](O)C(Cl)(Cl)[C@@H](O)[C@H]1O	5352951	JTAACDNTQZOVKU-NEEWWZBLSA-N	233.047	-1.408	0	40	BAAB	
O=C(O)[C@@H]1[C@@H]2O[C@@H]([C@@H]3O[C@H]23)[C@@H]1C(=O)O	5670104	FMRCEJUVGXALMV-XBQGMCBBSA-N	200.146	-1.064	0	40	BAAB	
CN1C(=O)[C@@H]2[C@@H](N=CN2CCCO)N(C)C1=O	20470426	PJKXZFSJQOSIMO-YUMQZZPRSA-N	240.263	-1.069	0	40	BAAB	
Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1	3635318	ZHCOCLGEHTXBQU-IWSPIJDZSA-N	214.221	-1.467	0	40	BAAB	
NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	3831419	IWUCXVSUMQZMFG-PQCXHMBBSA-N	244.207	-3.012	0	40	BAAB	
Cc1cn(CC[C@H](N)C(=O)O)c(=O)[nH]c1=O	3954441	VHFGLMOVRSTCJM-LURJTMIESA-N	227.220	-1.353	0	40	BAAB	in-vitro
OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO	3979006	OXQKEKGBFMQTML-KVTDHHQDSA-N	212.198	-4.225	0	40	BAAB	biogenic,in-man
O=C(O)C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	4530780	BZZCQGGHDQIPST-RCWQHGGMSA-N	208.166	-2.739	0	40	BAAB	
CC(C)CN(CC(N)=O)CC(=O)NC(N)=O	26125510	RDFDFYIAWNSHRW-UHFFFAOYSA-N	230.268	-1.375	0	40	BAAB	
COCCN(CC(N)=O)S(=O)(=O)N(C)C	58311899	BBSLBFYZDZSEDW-UHFFFAOYSA-N	239.297	-1.774	0	40	BAAB	
C[C@@H]1CC[C@@H](C(=O)NCCS(N)(=O)=O)O1	87969362	QAWBGECETAZFIS-RQJHMYQMSA-N	236.293	-1.041	0	40	BAAB	
Cc1cn([C@@H]2C[C@@H](N)[C@H](CO)O2)c(=O)[nH]c1=O	402630	ADVCGXWUUOVPPB-CSMHCCOUSA-N	241.247	-1.548	0	40	BAAB	world
CS(=O)(=O)N1CCN(C2CNC2)CC1	62084342	LXDRMDLRLWNIDN-UHFFFAOYSA-N	219.310	-1.465	0	40	BAAB	
COC(=O)[C@@H]1CN(CCO)CCN1C(C)=O	79431551	MLELQDSFPZOADF-VIFPVBQESA-N	230.264	-1.316	0	40	BAAB	
COC(=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO	18141564	KPHIBLNUVRGOGU-WISUUJSJSA-N	208.166	-3.197	0	40	BAAB	
O=C(O)CN1CCN(CC(=O)O)CC1	19366645	JERMFLFKXHHROS-UHFFFAOYSA-N	202.210	-1.227	0	40	BAAB	in-vitro
CS(=O)(=O)CCNCCS(C)(=O)=O	37750325	PZEWQVIQOXHXMJ-UHFFFAOYSA-N	229.323	-1.335	0	40	BAAB	
O=C(O)CCC(=O)Nc1c[nH]c(=O)[nH]c1=O	517234	CXDIZLKQXIXIIU-UHFFFAOYSA-N	227.176	-1.134	0	40	BAAB	
Cc1n[nH]c(=O)n1Cn1c(C)n[nH]c1=O	3321489	XKAUXGSYQFMDPT-UHFFFAOYSA-N	210.197	-1.421	0	40	BAAB	
COC(=O)CCS(=O)(=O)C1CNC1	95908510	FLJNGKRUGJYEKH-UHFFFAOYSA-N	207.251	-1.064	0	40	BAAB	
Nc1nc(O)c2nc(N3CCNCC3)[nH]c2n1	408728440	MLYZCNLQWZFAGM-UHFFFAOYSA-N	235.251	-0.950	0	40	BAAB	
O=c1cnn([C@H]2O[C@@H](O)[C@@H](O)C[C@@H]2O)c(=O)[nH]1	3985094	FOQXRBMDKGMLOC-SUAKCOOASA-N	245.191	-3.109	0	40	BAAB	biogenic
O=C1N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O1	4611596	OGXZKGPIPOPCFT-FPRJBGLDSA-N	205.166	-2.466	0	40	BAAB	
N=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@H](CO)O[C@H]12	104232232	BBDAGFIXKZCXAH-MLQRGLMKSA-N	225.204	-1.626	0	40	BAAB	
COC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5339391	XKUDFQVEEJBAQZ-BNWJMWRWSA-N	240.208	-4.044	0	40	BAAB	
C[C@@H]1NC(NCCC[C@H](N)C(=O)O)=NC1=O	14592706	KGQMQNPFMOBJCY-WDSKDSINSA-N	228.252	-1.358	0	40	BAAB	in-vitro
CNC[C@@H](O)COCCOC[C@H](O)CNC	149673470	XPUZQNOOYRZVMJ-NXEZZACHSA-N	236.312	-1.820	0	40	BAAB	
O=C(NC[C@]1(O)CNC[C@H]1O)c1cscn1	257279050	OEULGTOETSDQAX-VXNVDRBHSA-N	243.288	-1.432	0	40	BAAB	
Cc1cn(C[C@H](N)C(=O)O)c(=O)[nH]c1=O	3160501	KTGLMWSHVYJUSQ-YFKPBYRVSA-N	213.193	-1.743	0	40	BAAB	
O=C1CNCC(=O)NCCNCCN1	68604505	LWBNSOADQQFUSO-UHFFFAOYSA-N	200.242	-2.588	0	40	BAAB	
O=C1C[C@@H](NCCn2ncnn2)C(=O)N1	379811890	PNATVXWPVBUOGV-RXMQYKEDSA-N	210.197	-2.322	0	40	BAAB	
O=S1(=O)C[C@@H](O)[C@@H](N(CCO)CCO)C1	2395375	YUMQEABTFARNAP-JGVFFNPUSA-N	239.293	-2.569	0	40	BAAB	
O=C(O)C(C(=O)O)C(C(=O)O)C(=O)O	3201697	XWENCHGJOCJZQO-UHFFFAOYSA-N	206.106	-1.443	0	40	BAAB	
CC(=O)N[C@@H]1C(=O)O[C@@H]([C@H](O)CO)[C@@H]1O	4536646	JYOPKUOOYNIILV-UCROKIRRSA-N	219.193	-2.869	0	40	BAAB	
Nc1ncnc2c1S(=O)(=O)NCN2	1713494	ZXDGNAMVFFTWRX-UHFFFAOYSA-N	201.211	-1.280	0	40	BAAB	
O=C1O[C@H]([C@H](O)[C@@H](O)CO)C(O)=C1O	100637956	ILBBPBRROBHKQL-ZQVFRVBTSA-N	206.150	-2.047	0	40	BAAB	
O=C(NCCO)OCCOC(=O)NCCO	1675280	XVNJZBBANJFHDO-UHFFFAOYSA-N	236.224	-1.577	0	40	BAAB	
Nc1ncnc2c1ncn2[C@H](N)C(=O)O	6277172	DDYHJWQIVFWXCX-YFKPBYRVSA-N	208.181	-1.050	0	40	BAAB	
O=C1CC[C@H](NS(=O)(=O)C2CC2)C(=O)N1	84405107	WGKXNIMVHVVHQK-LURJTMIESA-N	232.261	-1.127	0	40	BAAB	
CCO[C@H]1NC(=O)[C@@H](OCC)NC1=O	1584127	ADRWRYPDIOOUDC-HTQZYQBOSA-N	202.210	-1.042	0	40	BAAB	
OC[C@@H]1OCO[C@@H]2[C@H](CO)OCO[C@@H]12	4353296	DLIMVTKZIGEWCB-DKXJUACHSA-N	206.194	-1.546	0	40	BAAB	biogenic,in-vitro
CO[C@@H]1O[C@H]([C@@H](O)[C@@H](C)O)[C@H](O)[C@@H]1O	5047971	MLHODJTXBJYQHM-PSGKDBJXSA-N	208.210	-2.179	0	40	BAAB	
Nc1nc(N)c2ncn(COCCO)c2n1	5117755	CSMCRCLIPQDIKB-UHFFFAOYSA-N	224.224	-1.043	0	40	BAAB	
C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	6031181	FEYHMSUYKIMUAL-ULAWRXDQSA-N	244.247	-1.358	0	40	BAAB	in-vitro
Cn1nc(N2CCNC(=O)C2)c(=O)n(C)c1=O	9747813	ALAJWQQELDKKNE-UHFFFAOYSA-N	239.235	-2.585	0	40	BAAB	
CC[C@@H](C(N)=O)N1CCN(C(=O)CO)CC1	89423376	LUSVCYKHOOTMDT-QMMMGPOBSA-N	229.280	-1.613	0	40	BAAB	
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	101178584	CHAHFVCHPSPXOE-OMKQZNDVSA-N	224.278	-1.461	0	40	BAAB	
NC(=O)C[C@@H](NCc1cnc(N)nc1)C(=O)O	218763501	BLVJNVSXTJFIMA-ZCFIWIBFSA-N	239.235	-1.523	0	40	BAAB	
CC(=O)Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O	1857909	DMBDQASCLGLVDZ-UHFFFAOYSA-N	213.149	-1.280	0	40	BAAB	
COC(=O)[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	4429954	HFOLHICPKDKWCZ-YCHQMNKZSA-N	208.166	-3.039	0	40	BAAB	
O=C1[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2C[C@H](O)CN12	169535850	KQGWDKDNHSCHDL-YWIQKCBGSA-N	226.232	-2.076	0	40	BAAB	
O=C1N[C@H](O)CCN1[C@H]1C[C@H](O)[C@H](CO)O1	5567019	RSRNLJYSWSSQMW-RULNZFCNSA-N	232.236	-1.812	0	40	BAAB	
O=S1(=O)C[C@H]2NNC(=S)N[C@H]2C1	40168064	HGHVADAFRGHPRE-IUYQGCFVSA-N	207.280	-1.866	0	40	BAAB	
COC(=O)C(C(=O)OC)=C1NCCN1	238361210	YVXYTNHJYFWMFM-UHFFFAOYSA-N	200.194	-1.263	0	40	BAAB	
CC[C@@H](CN)C(=O)NC1CS(=O)(=O)C1	380202050	DGTLHNABVJMUCU-LURJTMIESA-N	220.294	-1.116	0	40	BAAB	
NC1=NC(=O)[C@@H](CC(=O)NCC(=O)O)S1	2488978	QKFXDAWDCWLXSL-GSVOUGTGSA-N	231.233	-1.466	0	40	BAAB	
CCOC(=O)[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4653593	BBAJGOKBWSFHKI-NGJCXOISSA-N	242.235	-1.072	0	40	BAAB	
NC[C@@H]1OCO[C@H]2[C@H](C(=O)O)OCO[C@H]12	5201818	AGJUGUGQHJQWBZ-BDVNFPICSA-N	219.193	-1.487	0	40	BAAB	
NCCn1nc(-n2cncn2)ccc1=O	96024198	VSZGMJAUEPECLE-UHFFFAOYSA-N	206.209	-1.217	0	40	BAAB	
OC[C@@H]1COC[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	103401950	QFYRVZVIXFMWPS-RZUNNTJFSA-N	208.210	-2.931	0	40	BAAB	biogenic,in-vitro
NN1C[C@@H](C(=O)N2CCOCC2)NC1=O	585656243	JCBVFXBKCKVHKS-LURJTMIESA-N	214.225	-1.887	0	40	BAAB	
O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1F	1618140	WQIKHPATWLOZFO-LXGUWJNJSA-N	230.195	-1.168	0	40	BAAB	
CS(=O)(=O)Cc1cc(=O)[nH]c(=O)[nH]1	11804037	QDUCJSGZWMZJAT-UHFFFAOYSA-N	204.207	-1.392	0	40	BAAB	
O=C1NC(=O)[C@@H]2C[C@H]3C(=O)NC(=O)[C@H]3[C@@H]12	17141499	AMJZQQATTVRDKU-AIHAYLRMSA-N	208.173	-1.832	0	40	BAAB	
CNC(=O)[C@@H](C)NC(=O)Cn1cnnn1	55958434	WQFJTOUMIOYUCT-RXMQYKEDSA-N	212.213	-2.076	0	40	BAAB	
O=C(O)[C@@H]1[C@H](CO)[C@@H]2CS(=O)(=O)C[C@H]21	96532915	IFJAZPAUUQXABX-XZBKPIIZSA-N	220.246	-1.030	0	40	BAAB	
C=CS(=O)(=O)NCC(=O)N1CCOCC1	618256670	VTJFBWCWDHMNLD-UHFFFAOYSA-N	234.277	-1.092	0	40	BAAB	
NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(N)=O	13310997	WLEAHMOLLIDTKD-LDHWTSMMSA-N	208.170	-4.599	0	40	BAAB	
CCn1nnc(N2C[C@H](C(N)=O)CC2=O)n1	45887903	LYISDTFEAIEZRR-RXMQYKEDSA-N	224.224	-1.469	0	40	BAAB	
N[C@@]1(C(=O)O)Cc2ccccc2B(O)OC1=O	195770945	OFWYJAXKNCYRDY-SNVBAGLBSA-N	235.004	-1.745	0	40	BAAB	
N[C@@H]1C[C@H](O)[C@H](O)[C@H]1N1CCOCC1	257229017	FWGLVVLSXVBDNT-XGEHTFHBSA-N	202.254	-1.860	0	40	BAAB	
CC(C)S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1O	4813875	OFWLWGGFHSWYEN-BQBZGAKWSA-N	242.318	-1.033	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@H]2OC(=O)N[C@@H]2[C@@H]1O	5124771	PHEHAGYNWNUZEB-FHKSGDNWSA-N	219.193	-1.812	0	40	BAAB	
COCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C	4247371	LHUYBAXHYSPPMG-UHFFFAOYSA-N	239.235	-1.348	0	40	BAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)Cc1ccc(O)cc1O	5374450	MAYSEKQVVLMVAC-AXFHLTTASA-N	244.243	-1.285	0	40	BAAB	
NC(=O)C(=O)NCCN1CCOCC1	32250419	MPZNRLLUMGSPAY-UHFFFAOYSA-N	201.226	-2.080	0	40	BAAB	
C[C@H](O)C(=O)N[C@H](CC(N)=O)C(=O)O	238483668	KKPWOCSGTDIOHE-IUYQGCFVSA-N	204.182	-2.188	0	40	BAAB	
CCNC(=O)[C@@]12NC=NN=C1N(C)C(=O)N2C	202098	AGJSDQWGIXMIND-SECBINFHSA-N	238.251	-1.239	0	40	BAAB	biogenic
OCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO	3831132	IBAQFPQHRJAVAV-OSMVPFSASA-N	207.226	-3.262	0	40	BAAB	
COCCC(=O)N[C@@H]1CCC(=O)NC1=O	84404253	QBPXWOOCFPXRBP-ZCFIWIBFSA-N	214.221	-1.056	0	40	BAAB	
C[C@H](O)[C@H](NCc1cnc(N)nc1)C(=O)O	218767090	DUTCUKGXEFBLPG-FSPLSTOPSA-N	226.236	-1.018	0	40	BAAB	
C1CNC(N2CCN(C3=NCCN3)CC2)=N1	1668176	RLEGKILOTMRINF-UHFFFAOYSA-N	222.296	-1.478	0	40	BAAB	
CCOC(=O)[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@H]21	4653595	BBAJGOKBWSFHKI-SRQIZXRXSA-N	242.235	-1.072	0	40	BAAB	
O[C@@H]1[C@@H](Sc2ncc[nH]2)OC[C@@H](O)[C@H]1O	5545205	YURNUDNWFDWGCC-MVIOUDGNSA-N	232.261	-1.059	0	40	BAAB	
Nc1ncc2c(ncn2C[C@@H](O)CO)n1	5605907	UVIJFWQTFYISII-RXMQYKEDSA-N	209.209	-1.238	0	40	BAAB	
CC[C@@]1(C)N=c2c(c(=O)n(C)c(=O)n2C)=NO1	19500841	VTSHMTLSYJQKSI-JTQLQIEISA-N	238.247	-1.605	0	40	BAAB	
O=C(c1ncn(CCO)n1)N1CCNCC1	67172843	REOPXSSJXXDOEG-UHFFFAOYSA-N	225.252	-1.684	0	40	BAAB	
NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CN1	78212025	LJIRBXZDQGQUOO-DPYQTVNSSA-N	246.223	-3.277	0	40	BAAB	
CC[C@H](C(N)=O)N1CCN(C(=O)CO)CC1	89423378	LUSVCYKHOOTMDT-MRVPVSSYSA-N	229.280	-1.613	0	40	BAAB	
O=S1(=O)C[C@H]2[C@@H](CO)[C@@H](CO)[C@H]2C1	96532911	GPCYTALYDSYBEW-KVFPUHGPSA-N	206.263	-1.122	0	40	BAAB	
CCO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@H]1O	5339394	UOWLOTKIGOXMSB-ZLSXHNQQSA-N	238.236	-2.816	0	40	BAAB	
CC(N)(P(=O)(O)O)P(=O)(O)O	20462611	GPCTYPSWRBUGFH-UHFFFAOYSA-N	205.043	-1.026	0	40	BAAB	
CCN(CC)[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	106524341	VSGUHCPVHLVYBW-SOYHJAILSA-N	235.280	-1.872	0	40	BAAB	
NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	4578654	FKWQEFWENKGUGF-RWOPYEJCSA-N	222.197	-3.545	0	40	BAAB	
Cn1c(=O)c2ncn[n+]([O-])c2n(C)c1=O	9694755	SNQJDTANBZFIGK-UHFFFAOYSA-N	209.165	-2.339	0	40	BAAB	
CCO[C@@H]1NC(=O)[C@@H](OCC)NC1=O	17140164	ADRWRYPDIOOUDC-OCAPTIKFSA-N	202.210	-1.042	0	40	BAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1NCCS1	57453737	RCHUVONGFCEQNK-FMDGEEDCSA-N	239.293	-2.915	0	40	BAAB	
Cn1nc([C@H]2CN(CC(N)=O)CCO2)cc1O	100683559	IRLVRQLDKZAEKF-MRVPVSSYSA-N	240.263	-1.016	0	40	BAAB	
CS(=O)(=O)NC[C@@H]1CC[C@H](CC(N)=O)N1	257308393	TWOMCYISLYUNHZ-RQJHMYQMSA-N	235.309	-1.468	0	40	BAAB	
CCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	4692107	RTEOJYOKWPEKKN-LOSPZJHSSA-N	235.236	-2.688	0	40	BAAB	
N[C@@H](C(=O)O)[C@](N)(CC(=O)O)C(=O)O	19366732	LOOXCFGXUBKZII-BBIVZNJYSA-N	206.154	-2.345	0	40	BAAB	
CCOC(=O)/C=C1/N=C2NONC2=NC1=O	33846390	RERHQUVEPCMQCU-ONEGZZNKSA-N	224.176	-1.190	0	40	BAAB	
CN(C)C(=O)N1CCN(C(=O)CN)CC1	37819373	MZPQMMXAIRCELT-UHFFFAOYSA-N	214.269	-1.229	0	40	BAAB	
CCCCN(CC(N)=O)CC(=O)NC(N)=O	48048420	RIJRGZHETVZYED-UHFFFAOYSA-N	230.268	-1.231	0	40	BAAB	
NS(=O)(=O)C1CCS(=O)(=O)CC1	50349840	JMFNEDGXMKPKKZ-UHFFFAOYSA-N	213.280	-1.148	0	40	BAAB	
NC(=O)Cn1c(=O)n(CC(N)=O)c2ccccc21	197761489	MTNJAHWPSYMONM-UHFFFAOYSA-N	248.242	-1.226	0	40	BAAB	
CCOC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O)C1	148185635	ZZJSUXLVNPETPK-FXQIFTODSA-N	202.206	-1.038	0	40	BAAB	
CN1C(=O)N(CCO)[C@H]2NC(=O)N[C@H]21	2115085	NNBUQEFIKGGJMH-CRCLSJGQSA-N	200.198	-1.689	0	40	BAAB	biogenic
N=C(N)NN(CCN(N=O)NC(=N)N)N=O	4771323	MEXREWIWIDNKLX-UHFFFAOYSA-N	232.208	-2.251	0	40	BAAB	
CC1(C)OC[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)O1	14586348	CWNIYRGNKYHYHW-YWIQKCBGSA-N	222.237	-1.787	0	40	BAAB	
COCCN1C[C@@H](C(=O)OC)C(=O)C1=O	15414342	PVQQKHJMSJCMSB-ZCFIWIBFSA-N	215.205	-1.167	0	40	BAAB	
CN1C[C@]2(CCCN(C[C@H](O)CO)C2)C1=O	585099619	SIKXSEVMXRLCKA-ONGXEEELSA-N	228.292	-1.106	0	40	BAAB	
Nc1nc2c(ncn2OCCCO)c(=O)[nH]1	2013717	UWCACOXRVYDNEE-UHFFFAOYSA-N	225.208	-1.487	0	40	BAAB	
C[C@](O)(COCCO)S(=O)(=O)O	3040306	HTSUSMNJTHWPQP-RXMQYKEDSA-N	200.212	-1.408	0	40	BAAB	
CC(=O)O[C@H]1[C@@H](OC(C)=O)N(C=O)CN1C=O	16321625	WBBAZMPYEDKGEU-DTORHVGOSA-N	244.203	-1.347	0	40	BAAB	
COC[C@@H](O)CNCCNC[C@H](O)COC	19368987	YJGUOVWAFGMMMY-UWVGGRQHSA-N	236.312	-1.820	0	40	BAAB	
CC(=O)c1nc([C@H](O)[C@@H](O)[C@@H](O)CO)c[nH]1	31500052	CQSIXFHVGKMLGQ-FXQIFTODSA-N	230.220	-1.640	0	40	BAAB	endogenous,in-man
Cn1c(=O)cc(N2CC[C@H](N)C2)[nH]c1=O	70458337	UGJRXUBHLURIGO-LURJTMIESA-N	210.237	-1.389	0	40	BAAB	
COC(=O)[C@H]1CN(CC(=O)O)CCN1C(C)=O	79420105	UWVXQFKYTHKANU-MRVPVSSYSA-N	244.247	-1.223	0	40	BAAB	
Nc1ncn(C[C@@H](O)CO)c2ncnc1-2	100496105	QXPKPJYSDPZTML-RXMQYKEDSA-N	209.209	-1.287	0	40	BAAB	
OCCN1CC(O)=C(O)[C@H](O)[C@H]1CO	1560408653	IKBLWLJITWOOQY-IYSWYEEDSA-N	205.210	-1.656	0	40	BAAB	
NC(=O)c1n[nH]c([C@H]2C[C@@H](O)[C@@H](CO)O2)n1	8648907	SRNSFMGDTIWEPI-UOWFLXDJSA-N	228.208	-1.913	0	40	BAAB	
O=c1cc(C[P@@](=O)(O)CO)[nH]c(=O)[nH]1	13726173	IGASVYQYZDEZSR-UHFFFAOYSA-N	220.121	-1.217	0	40	BAAB	
CN1C(=O)N[C@@]2(C1=O)C(=O)N(C)C(=O)N2C	1568873	WMYFFLJPRCLOBL-MRVPVSSYSA-N	226.192	-1.612	0	40	BAAB	
Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1	1642845	RXRGZNYSEHTMHC-BQBZGAKWSA-N	213.193	-1.311	0	40	BAAB	biogenic,investigational
O=C(O)CO[C@@H]1C=CC(=O)N(CC(=O)O)N1	2046313	XETUKMVKMLMNJZ-RXMQYKEDSA-N	230.176	-1.599	0	40	BAAB	
COCCOC(=O)C[C@H]1NCCNC1=O	35681313	UQHWDKLFNYFSLN-SSDOTTSWSA-N	216.237	-1.346	0	40	BAAB	in-vitro
O=C(O)C1=NO[C@@H]2CS(=O)(=O)C[C@@H]12	96532878	OFQTVRVEZKDMKD-QWWZWVQMSA-N	205.191	-1.130	0	40	BAAB	
NC(=O)[C@]1(O)O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	247713219	LLQMYEACSUUINB-DTEWXJGMSA-N	209.154	-4.408	0	40	BAAB	
O=c1/c(=C/Nc2nnc[nH]2)sc2ncnn12	256055550	KWWIIEPXMSOLNC-RJRFIUFISA-N	235.232	-1.162	0	40	BAAB	
N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O	585263549	GEZOJWCESRTKKT-NQMVMOMDSA-N	213.281	-1.341	0	40	BAAB	
Cn1c(N)c(S(N)(=O)=O)c(=O)n(C)c1=O	1692414	LCGUFJQFQYIBPJ-UHFFFAOYSA-N	234.237	-2.686	0	40	BAAB	
O=[N+]([O-])NC1=N[C@@H]2NC(=S)NN[C@@H]2N1	6862753	IINXTIIHDSJIFZ-NCGGTJAESA-N	217.214	-2.639	0	40	BAAB	
O=C(O)[C@@H](O)[C@H](O)C(=O)Oc1cccnc1	14684176	KJAYUZVBMKIAGE-BQBZGAKWSA-N	227.172	-1.207	0	40	BAAB	in-man
COCC(=O)N1CCN2C(=O)NC[C@H]2C1	85436046	UPVNKMOHZPPMPB-ZETCQYMHSA-N	213.237	-1.131	0	40	BAAB	biogenic,in-vitro
CN[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257237667	HHNNGWKCURSWAR-NQMVMOMDSA-N	213.281	-1.471	0	40	BAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)c1	3870930	OGADSZTVCUXSOK-QRYDPKPESA-N	242.231	-1.958	0	40	BAAB	
CC[C@@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)O	4762108	XMPXVJIDADUOQB-MUWHJKNJSA-N	245.279	-1.323	0	40	BAAB	
OC[C@@H]1COC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	5725726	QFYRVZVIXFMWPS-PVFLNQBWSA-N	208.210	-2.931	0	40	BAAB	
CN1C[C@H](C(=O)N2CC(CO)C2)CC1=O	84987042	ORVVBSYAXBQHHE-MRVPVSSYSA-N	212.249	-1.085	0	40	BAAB	
O=C1NC(=O)C([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)=C1F	2049251939	UIKZBIJSYBFSLP-RBQQKYTOSA-N	247.178	-2.652	0	40	BAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	3830623	UHDGCWIWMRVCDJ-IHBLQFBFSA-N	243.219	-2.563	0	40	BAAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)[nH]c1=O	4523642	RGQSUXJZSSRCST-UHFFFAOYSA-N	213.193	-1.177	0	40	BAAB	
CN(CCOCCO)CCOCCO	16188555	NCZFAYAZKANRGN-UHFFFAOYSA-N	207.270	-1.064	0	40	BAAB	
C[C@@H]1O[C@](O)(CO)[C@](C)(O)[C@](C)(O)[C@]1(C)O	43509424	ISFYTYMNJOWRCW-VAPHQMJDSA-N	236.264	-1.661	0	40	BAAB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)O)CC(=O)N2	100003286	LCNDDURTYQIASB-VKHMYHEASA-N	239.187	-1.416	0	40	BAAB	
CCOC(=O)C(=O)N[C@@H]1CCS(=O)(=O)C1	4276355	YAIIVDUIVIJIQG-ZCFIWIBFSA-N	235.261	-1.147	0	40	BAAB	
CCS(=O)(=O)NCCNS(=O)(=O)CC	6048750	HXOKHBRCQYTPOD-UHFFFAOYSA-N	244.338	-1.135	0	40	BAAB	
CN(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	15323916	MZDRZGXKXFJYQM-UHFFFAOYSA-N	247.276	-1.666	0	40	BAAB	
Nc1ncn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	17027370	XAUDJQYHKZQPEU-JKUQZMGJSA-N	228.208	-2.139	0	40	BAAB	biogenic,in-vitro
Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O	402058	NBBRNFADTQJWFX-UHFFFAOYSA-N	208.177	-1.680	0	40	BAAB	biogenic
O=C(O)c1nsnc1[C@@H](O)[C@H](O)C(=O)O	3100657	XQRRMXXBIQWFFG-DMTCNVIQSA-N	234.189	-1.285	0	40	BAAB	
CN1C(=O)N(C)[C@H]2[C@H]1NC(=O)N2CCO	6169447	LMUWWJFJROSJIL-NTSWFWBYSA-N	214.225	-1.347	0	40	BAAB	
O=S1(=O)C[C@@H](O)[C@H](N(CCO)CCO)C1	4226943	YUMQEABTFARNAP-HTQZYQBOSA-N	239.293	-2.569	0	40	BAAB	
C[C@@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)O	4533521	FRJIAZKQGSCKPQ-IYSWYEEDSA-N	226.236	-1.131	0	40	BAAB	endogenous,in-man
CC(C)(CNS(C)(=O)=O)NS(C)(=O)=O	68940829	OOWDXQOSDDPOQG-UHFFFAOYSA-N	244.338	-1.137	0	40	BAAB	
Nc1nnnn1CC(=O)N1CCOCC1	1032089	BBHUOUSHBHHBFO-UHFFFAOYSA-N	212.213	-1.886	0	40	BAAB	
O=c1[nH]nc(SCCCO)c(=O)[nH]1	1907383	RVEPWHVOPOXUBI-UHFFFAOYSA-N	203.223	-1.067	0	40	BAAB	
COC(=O)C(=O)N[C@@H]1C=CS(=O)(=O)C1	12421692	QOZZIYVOWAHJQK-RXMQYKEDSA-N	219.218	-1.414	0	40	BAAB	
O=C([C@@H]1CNCCO1)N1CCOCC1	43707370	WMPYVCQAQPMBTP-QMMMGPOBSA-N	200.238	-1.166	0	40	BAAB	
CC1(C)OC[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)O1	105325632	CWNIYRGNKYHYHW-NGJRWZKOSA-N	222.237	-1.787	0	40	BAAB	
Cn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	39075674	OOJVLKLHJMOCHC-UHFFFAOYSA-N	210.197	-1.754	0	40	BAAB	
NN1C[C@H](C(=O)N2CCOCC2)OC1=O	205447131	QMHCKPXTGIODDX-ZCFIWIBFSA-N	215.209	-1.460	0	40	BAAB	
NC[C@H]1[C@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]12	217451666	UTQIHIAGBWFDMI-XAMCCFCMSA-N	205.279	-1.156	0	40	BAAB	
Nc1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	11847567	OZQDLJNDRVBCST-UMWONPOSSA-N	244.207	-3.168	0	40	BAAB	
COCC(=O)N[C@@H](C)C(=O)N1CCN(C)CC1	48333412	ZXOVIGCNHMCZRL-VIFPVBQESA-N	243.307	-1.089	0	40	BAAB	
CCN[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	103176313	CBPKXFJDLCLUHE-FMDGEEDCSA-N	207.226	-2.604	0	40	BAAB	
CCOC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21	184482	PFMXTUFEXPOPKQ-WDSKDSINSA-N	228.208	-1.460	0	40	BAAB	
C[C@@H](N[C@H](CCCNC(=N)N)C(=O)O)C(=O)O	1586175	IMXSCCDUAFEIOE-PHDIDXHHSA-N	246.267	-1.234	0	40	BAAB	biogenic
CO[C@@H]1O[C@@H]([C@@H](C)O)[C@H](O)[C@H](O)[C@@H]1O	5047992	PNWOVLBMFHSUMR-KQDJMFFBSA-N	208.210	-2.179	0	40	BAAB	
NNC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1	5613089	SVAWEILXIICZGV-IMJSIDKUSA-N	207.280	-1.282	0	40	BAAB	
CN(C)[C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O	77264478	JNTOIMQEQLRDOA-PRJMDXOYSA-N	238.309	-1.775	0	40	BAAB	biogenic,in-vitro
CC(=O)N1CCN(c2c(N)c(=O)c2=O)CC1	100328621	WPFFPAPQVGKWTP-UHFFFAOYSA-N	223.232	-1.467	0	40	BAAB	
O=C(Cn1cc(F)c(=O)[nH]c1=O)NCCO	4546072	MKOQJGORIPDFNY-UHFFFAOYSA-N	231.183	-2.216	0	40	BAAB	
COC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)OC	5201826	WIUSDQLMESEGMW-FSIIMWSLSA-N	238.192	-3.224	0	40	BAAB	
O[C@@H]1CO[C@@](O)(CN2CCOCC2)[C@H](O)[C@@H]1O	5496246	ATMWVQZPUIFAQM-KYXWUPHJSA-N	249.263	-2.880	0	40	BAAB	
O=C1NC(=O)C([C@@H]2CCS(=O)(=O)C2)C(=O)N1	4218415	PVCCLOHQNJTLFO-SCSAIBSYSA-N	246.244	-1.597	0	40	BAAB	
NC(=O)c1c(N)ncn1[C@H]1CO[C@@H](CO)[C@@H]1O	4963364	PZCUNCCXFHZVBU-KZLJYQGOSA-N	242.235	-2.143	0	40	BAAB	
N[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1	20256110	REVNYTOZZKZUEX-SECBINFHSA-N	249.336	-1.014	0	40	BAAB	in-vitro
Cn1ncnc1C(O)(C(=O)O)c1ncnn1C	36379844	VZBUFJCNYYXHKW-UHFFFAOYSA-N	238.207	-1.736	0	40	BAAB	in-vitro
NC(=O)[C@]1(O)O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	247713220	LLQMYEACSUUINB-LVBGKUAWSA-N	209.154	-4.408	0	40	BAAB	
NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4726346	HUEHJINYZAUSMK-RUTHBDMASA-N	225.197	-4.732	0	40	BAAB	
Cc1nnc2[nH]c(C(=O)O)c(CCO)c(=O)n12	4945556	VTDSJGZIGKAWHI-UHFFFAOYSA-N	238.203	-1.041	0	40	BAAB	
COCCOCCN(CCO)CCO	34111591	PKPHMLXWPVPIOP-UHFFFAOYSA-N	207.270	-1.064	0	40	BAAB	
O=c1ccncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5030589	KOCMVSNGUFLMHS-VHKYIWFCSA-N	228.204	-2.145	0	40	BAAB	
O=c1ccn2c(n1)O[C@@H]1[C@@H]2O[C@H](CO)[C@H]1O	12360648	UUGITDASWNOAGG-GVYWOMJSSA-N	226.188	-1.745	0	40	BAAB	
C[C@H](NC(=O)[C@@H]1CNC(=O)N1)c1nncn1C	89913905	ABEIXTGQPSILFH-WDSKDSINSA-N	238.251	-1.326	0	40	BAAB	
C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)O	2391100	RLMISHABBKUNFO-WHFBIAKZSA-N	217.225	-1.961	0	40	BAAB	in-vitro
O=C(O)CCN[C@H]1CS(=O)(=O)C[C@@H]1O	4298573	NXYDPTKVWOEPPC-WDSKDSINSA-N	223.250	-1.791	0	40	BAAB	in-vitro
NC(=O)NC(S(=O)(=O)O)S(=O)(=O)O	5368838	QBQXPKPKZOXYIH-UHFFFAOYSA-N	234.211	-2.286	0	40	BAAB	
Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)O)CC(=O)N2	12297000	VSVWBIAPXAMJKY-UWTATZPHSA-N	224.176	-1.138	0	40	BAAB	biogenic
CNC(=O)CN(C)[C@H]1CCS(=O)(=O)C1	41392802	RSPRRNGBKBVETP-ZETCQYMHSA-N	220.294	-1.149	0	40	BAAB	
Cn1nccc1C(=O)N[C@H]1CCC(=O)NC1=O	82267631	LWDVYNIICMKCBN-LURJTMIESA-N	236.231	-1.045	0	40	BAAB	
Cc1ccc(CC(=O)NC(C(N)=O)C(N)=O)cc1	12999924	IDSXMXPRVYHDIM-UHFFFAOYSA-N	249.270	-1.007	0	40	BAAB	
CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	1550969	UQRORFVVSGFNRO-JXUBOQSCSA-N	219.281	-1.454	0	40	BAAB	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2560982	HJCMDXDYPOUFDY-UHNVWZDZSA-N	217.225	-1.832	0	40	BAAB	endogenous,in-man
Nc1ncnc2c1nc1n2[C@@H]2O[C@H](C1)[C@@H](O)[C@H]2O	43771698	HQTVJWSZGWEZPW-KAFVXXCXSA-N	249.230	-1.416	0	40	BAAB	
C[C@H](NS(=O)(=O)N(C)C)C(=O)N(C)C	58306235	OMWZYGDUIDTNBA-LURJTMIESA-N	223.298	-1.141	0	40	BAAB	
CNC(=O)N[C@@H]1[C@H](O)CO[C@H](OC)[C@@H]1O	5120901	JITUIGJIJFEPIF-GBNDHIKLSA-N	220.225	-1.992	0	40	BAAB	
CC(=O)N1C[C@@H](O)[C@H](NC(=O)c2cc[nH]n2)C1	257279869	OIMUAQUIOOZUNK-RKDXNWHRSA-N	238.247	-1.269	0	40	BAAB	
COC1[C@@H](O)[C@@H](O)C(OC)[C@@H](O)[C@H]1O	4100813	DYQWYDODKPTUPA-IIIDFBFHSA-N	208.210	-2.526	0	40	BAAB	
Nc1ncn(C[C@H](O)CO)c2ncnc1-2	100496103	QXPKPJYSDPZTML-YFKPBYRVSA-N	209.209	-1.287	0	40	BAAB	biogenic
Cn1c(=O)c2nc(C=O)c(O)nc2n(C)c1=O	100713968	LVJCGSZYPTZSMO-UHFFFAOYSA-N	236.187	-1.455	0	40	BAAB	in-vitro
CN1C(=O)N(C)C2=NNC=N[C@@]2(O)C1=O	2140707	PFKYMKKJQQXSGH-ZETCQYMHSA-N	211.181	-1.856	0	40	BAAB	biogenic
C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O	3830726	ZWAOHEXOSAUJHY-VBKNIRINSA-N	246.194	-1.685	0	40	BAAB	
O=C(NCCO)C(=O)NC[C@H]1CCCO1	4122283	WCJFULBRUUXEEC-SSDOTTSWSA-N	216.237	-1.610	0	40	BAAB	
CCOC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@@H]21	4373112	PFMXTUFEXPOPKQ-PHDIDXHHSA-N	228.208	-1.460	0	40	BAAB	
NCC(P(=O)(O)O)P(=O)(O)O	20479814	YUEFGDDCJLELFH-UHFFFAOYSA-N	205.043	-1.373	0	40	BAAB	
O=C(CO)NCCC[C@@H](NC(=O)CO)C(=O)O	247423699	RZFLBHWICXVJCK-ZCFIWIBFSA-N	248.235	-2.563	0	40	BAAB	
NNc1ccc(N(CCO)CCO)nn1	1866	POFDNYKJHWKGDU-UHFFFAOYSA-N	213.241	-1.447	0	40	BAAB	in-man
CS(=O)(=O)NCCCCNS(C)(=O)=O	1679739	AQKHJLBVTHJYKE-UHFFFAOYSA-N	244.338	-1.135	0	40	BAAB	
O=c1[nH]c(O)c(CN2CCOCC2)c(=O)[nH]1	19797617	YPXGGSJLJXAEPY-UHFFFAOYSA-N	227.220	-1.399	0	40	BAAB	
O=C(O)CN1CCNCCNCCNCC1	34743444	XDLOGHYCUQYEKA-UHFFFAOYSA-N	230.312	-1.845	0	40	BAAB	
CCOC(=O)[C@H]1CN(CC)C(=O)C(=O)N1	225793879	ZCSJDXZFXJEPKE-ZCFIWIBFSA-N	214.221	-1.104	0	40	BAAB	
Nc1ncnc2c1ncn2C[C@@H](O)C(=O)O	1618076	UHOFECKRSHSYNE-SCSAIBSYSA-N	223.192	-1.146	0	40	BAAB	in-vitro
O=CN1CCN(C(=O)/C=C/C(=O)O)CC1	2385478	DKNWGBJATURZNA-OWOJBTEDSA-N	212.205	-1.072	0	40	BAAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O	895508	OVRNDRQMDRJTHS-YOWKYNACSA-N	221.209	-3.078	0	40	BAAB	
CN1CC(C(=O)O)=Nc2c1nc(N)[nH]c2=O	5502659	LLLLJZKILITAII-UHFFFAOYSA-N	223.192	-1.041	0	40	BAAB	in-vitro
C[C@]1(O)[C@@H](CO)O[C@H](O)[C@](C)(O)[C@]1(C)O	12358836	GPTAERRRMVIOFP-ZTKNNBQKSA-N	222.237	-2.051	0	40	BAAB	
COC(=O)c1[nH]c2nncn2c(=O)c1CCO	101096219	RTEJLGCOQBYVKF-UHFFFAOYSA-N	238.203	-1.261	0	40	BAAB	
CN1CCN(c2c(NCCO)c(=O)c2=O)CC1	101679681	CMBZGYWSOOEXFD-UHFFFAOYSA-N	239.275	-1.561	0	40	BAAB	
C[C@@H]1OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1	4915570	VZPBLPQAMPVTFO-CVBHLRHXSA-N	206.194	-1.813	0	40	BAAB	
CCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](C)O	5047979	ZSDGZACFKKKHLW-UIAUGNHASA-N	238.236	-2.626	0	40	BAAB	
COC(=O)[C@@](C)(O)[C@](C)(O)C(=O)OC	6175861	DFUOCXQEKZFLHR-HTQZYQBOSA-N	206.194	-1.166	0	40	BAAB	
C[C@H](N)C(=O)N1CCN(CCO)CC1	35609634	BFCRDOHNLITDPN-QMMMGPOBSA-N	201.270	-1.530	0	40	BAAB	
CS[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2575516	LZFNFLTVAMOOPJ-CXNFULCWSA-N	210.251	-1.851	0	40	BAAB	
CC(=O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	4721250	VNWLUVCBYSFSIM-FDQSEENZSA-N	206.194	-1.623	0	40	BAAB	
C[C@]1(O)Nc2nc3[nH]cnc3c(=O)n2[C@H]1O	5386406	MBBIRPAHCWAGOA-POYBYMJQSA-N	223.192	-1.256	0	40	BAAB	
CNC(=O)[C@@H](C)NC(=O)CN(C)C(=O)OC	55962233	PYEWCYXUQRXIJF-ZCFIWIBFSA-N	231.252	-1.065	0	40	BAAB	
O=C1NC(=O)[C@H](Cc2cn(CCO)nn2)N1	98210273	YCHPGJNMUWAFLC-LURJTMIESA-N	225.208	-1.979	0	40	BAAB	
Nc1ncc(CN[C@@H](CO)C(=O)O)cn1	218765473	XPMCKGGIJIFHQG-LURJTMIESA-N	212.209	-1.406	0	40	BAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]1	2572671	UIYWFOZZIZEEKJ-PSQAKQOGSA-N	246.194	-1.875	0	40	BAAB	
O=c1ccn2c(n1)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]12	4529544	UUGITDASWNOAGG-YTQLPXDHSA-N	226.188	-1.745	0	40	BAAB	
CN1C(=S)N[C@@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@H]21	5599990	DSZZRCDSQSMUQH-CXNFULCWSA-N	234.277	-2.386	0	40	BAAB	
C[C@H](O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	518707	DUPRHONHXHRYAA-YFKPBYRVSA-N	224.220	-1.196	0	40	BAAB	biogenic
O=C1O[C@@H](c2ccccc2)C(O)(O)C1(O)O	4114169	FOCLNZOXVIYMFO-ZETCQYMHSA-N	226.184	-1.354	0	40	BAAB	
O=C(O)[C@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1	5273582	ONPXCLZMBSJLSP-BIIVOSGPSA-N	228.248	-1.215	0	40	BAAB	endogenous,in-man
CN1C(=O)N(CCO)[C@@H]2NC(=O)N[C@@H]21	2115084	NNBUQEFIKGGJMH-UHNVWZDZSA-N	200.198	-1.689	0	40	BAAB	biogenic
O=S1(=O)C[C@@H](O)[C@H](NCCCO)C1	4136195	UVQDNFWQAJOWAG-RNFRBKRXSA-N	209.267	-1.884	0	40	BAAB	
Cn1nnnc1SCc1c[nH]c(=O)[nH]c1=O	72242770	LCNCAJMHDZAVRO-UHFFFAOYSA-N	240.248	-1.121	0	40	BAAB	
CN1C(=O)C=C(N2CCN(C(N)=O)CC2)C1=O	256055793	UFFUMMCWAVPJES-UHFFFAOYSA-N	238.247	-1.435	0	40	BAAB	
O=C(O)c1nsnc1[C@@H](O)[C@@H](O)C(=O)O	3100659	XQRRMXXBIQWFFG-QWWZWVQMSA-N	234.189	-1.285	0	40	BAAB	
COC(=O)[C@H](Cn1cncn1)NC(C)=O	83831644	DOGMKDAQQRBKCS-ZETCQYMHSA-N	212.209	-1.044	0	40	BAAB	
CC(=O)N1C[C@@H]2OCCS(=O)(=O)N(C)[C@@H]2C1	1534639903	OPPQGQABBIAISZ-BDAKNGLRSA-N	248.304	-1.123	0	40	BAAB	
CC(=O)c1cn(N2CCOCC2)c(=O)[nH]c1=O	3116893	ORSNLPRQHODUKO-UHFFFAOYSA-N	239.231	-1.293	0	40	BAAB	
CN(C)CCNC(=O)C(=O)NC[C@H]1CCCO1	4476510	PCHRBTGLPZFCRI-SECBINFHSA-N	243.307	-1.041	0	40	BAAB	
O=C1C[C@@H](n2[nH]c(=O)ccc2=O)[C@@H]2CO[C@@H]1O2	100955294	DGSIMEVNVKAFAF-NJUACVTBSA-N	238.199	-1.208	0	40	BAAB	
CC[C@H](N)C(=O)N1CCN(S(C)(=O)=O)CC1	37802587	KEUHRVAKVOQXSQ-QMMMGPOBSA-N	249.336	-1.173	0	40	BAAB	
CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CNCCO1	104145234	SOSKGICXCPZWPH-BDAKNGLRSA-N	241.291	-1.288	0	40	BAAB	
C[C@@H]1O[C@@H](OCCF)[C@@H](O)[C@H](O)[C@@H]1O	258830401	FXXRLFSYFWYOQH-FMGWEMOISA-N	210.201	-1.200	0	40	BAAB	
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C1NCCCN1	408723380	UMZCSUKYSQPGPU-HSNKUXOKSA-N	220.269	-2.641	0	40	BAAB	
Nc1nc(=O)n(C[C@H](O)CCO)cc1F	5567078	DKIDPIBDGSQSHK-RXMQYKEDSA-N	217.200	-1.292	0	40	BAAB	
O=C1O[C@@H]([C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H]1O	5220312	VIVCRCODGMFTFY-QYESYBIKSA-N	208.166	-3.652	0	40	BAAB	biogenic,in-vitro
O=C(O)[C@@H]1[C@H](CO)[C@H]2CS(=O)(=O)C[C@H]21	96532917	IFJAZPAUUQXABX-DBRKOABJSA-N	220.246	-1.030	0	40	BAAB	
C[C@H](NC=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	1576055	LHABKUQGILYABA-WHFBIAKZSA-N	232.192	-1.835	0	40	BAAB	
C[C@H](O)CN(CCC(N)=O)CCC(N)=O	2656288	LVRVTZGXNYJNPK-ZETCQYMHSA-N	217.269	-1.580	0	40	BAAB	
C[C@H](C(=O)NCC(=O)NC1CC1)S(C)(=O)=O	47772491	SXLIHZOOABRNNU-ZCFIWIBFSA-N	248.304	-1.186	0	40	BAAB	
NC(=O)CS(=O)(=O)c1cccc[n+]1[O-]	40555229	BEUUCOUKGZCTBM-UHFFFAOYSA-N	216.218	-1.421	0	40	BAAB	
C[C@H](C(=O)N1CCNC(=O)C1)n1cncn1	45885116	ISSLXAVGTLCOHV-SSDOTTSWSA-N	223.236	-1.203	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	4195040	ZEVOCXOZYFLVKN-ABXGFROZSA-N	235.236	-2.424	0	40	BAAB	
CCCCNC(=O)NC(C(N)=O)C(N)=O	29723252	QDWDOTARZKUJES-UHFFFAOYSA-N	216.241	-1.575	0	40	BAAB	
NC(=O)Cn1nnc(-c2nonc2N)n1	78496445	WKTHPOXNGQUOQF-UHFFFAOYSA-N	210.157	-2.209	0	40	BAAB	
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1(OC)OC	103218260	GWQWTDUJMUVTGJ-RULNZFCNSA-N	238.236	-1.939	0	40	BAAB	
O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1n1cnnc1	372284	FUZVBSJTMVLHGW-KVFPUHGPSA-N	232.199	-1.148	0	40	BAAB	
CC(=O)NC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	16123955	CHPVVUHEWNQOBM-ULAWRXDQSA-N	204.226	-2.823	0	40	BAAB	
CCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O)C1	204308205	ZZJSUXLVNPETPK-XLPZGREQSA-N	202.206	-1.038	0	40	BAAB	
O=C(O)[C@H]1[C@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]21	225590541	IFJAZPAUUQXABX-BWBBJGPYSA-N	220.246	-1.030	0	40	BAAB	
Cc1nonc1CNC(=O)[C@H]1CNCCN1C	257226818	FMICPWAYYVVZGY-SECBINFHSA-N	239.279	-1.102	0	40	BAAB	
COCCNC(=O)C(=O)NCCOC	2394223	JBIRKYYZBWIADW-UHFFFAOYSA-N	204.226	-1.488	0	40	BAAB	
C[C@]1(O)[C@](C)(O)[C@@H](CO)O[C@@](C)(O)[C@]1(C)O	12358808	NTVWXLJLYSBOSP-HOTMZDKISA-N	236.264	-1.661	0	40	BAAB	
Cn1cnc2c1=[S@](=O)(O)NC(=O)N=2	6523773	NAURAVAMLHGTTC-UHFFFAOYSA-N	202.195	-1.314	0	40	BAAB	
NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1	20464999	VSFDTHHHMPAPAK-XFWSIPNHSA-N	216.281	-1.470	0	40	BAAB	biogenic,in-vitro
CNC(=O)CNC(=O)c1ccc[nH]c1=O	23040211	DRNFJDGGDDPIBN-UHFFFAOYSA-N	209.205	-1.149	0	40	BAAB	
NC(=O)Cn1cc(C[C@H]2NC(=O)NC2=O)nn1	98210276	PANFGXDPMPQOJT-RXMQYKEDSA-N	238.207	-2.486	0	40	BAAB	
CC(=O)CC(=O)C1C(=O)NC(=O)NC1=O	100329450	IBHCWZLZHFCJQV-UHFFFAOYSA-N	212.161	-1.483	0	40	BAAB	
CNC(=O)[C@@]12NC=NN=C1N(C)C(=O)N2C	13142804	ZBQMCTQVNXQEOA-MRVPVSSYSA-N	224.224	-1.629	0	40	BAAB	
CN(C)C(=O)CNC(=O)CNC(=O)C1CC1	47470464	AXLMCHQIJDEQGT-UHFFFAOYSA-N	227.264	-1.283	0	40	BAAB	
c1cnc(-c2nnn[nH]2)c(-c2nnn[nH]2)n1	95251679	CBJAEVFEWZSWOH-UHFFFAOYSA-N	216.168	-1.163	0	40	BAAB	
O=[S@](O)O[C@@H]1N[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2381463	RJNDHIKHLAMWHE-QYESYBIKSA-N	243.237	-3.487	0	40	BAAB	in-vitro
CCNCC(=O)N[C@H]1CCS(=O)(=O)C1	3887472	TXGWBRSRHSHSIX-ZETCQYMHSA-N	220.294	-1.101	0	40	BAAB	in-vitro
CCC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4692108	RTEOJYOKWPEKKN-FUABNLTJSA-N	235.236	-2.688	0	40	BAAB	
O=c1c2nnc3ncnn3c2ccn1CCO	72466607	ZQJPAUGQKDYMFL-UHFFFAOYSA-N	232.203	-1.174	0	40	BAAB	
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C1NCCCN1	408723379	UMZCSUKYSQPGPU-DKXJUACHSA-N	220.269	-2.641	0	40	BAAB	
Nc1nc(=O)n([C@@H]2CO[C@H](CO)O2)cc1F	19676	RJKXXGNCKMQXTH-WDSKDSINSA-N	231.183	-1.172	0	40	BAAB	in-vitro
CN1C(=O)N(C)[C@H]2[C@@H]1NNC(=S)N2C	85752	TYFPRPPVBNEGDJ-UHNVWZDZSA-N	215.282	-1.040	0	40	BAAB	
O=C(O)CCN[C@@H]1CS(=O)(=O)C[C@@H]1O	4298574	NXYDPTKVWOEPPC-RITPCOANSA-N	223.250	-1.791	0	40	BAAB	in-vitro
NC(=O)[C@@H]1OCO[C@H]2[C@H](CO)OCO[C@H]21	4683172	VGIBHVGNMUECTO-VWDOSNQTSA-N	219.193	-2.053	0	40	BAAB	
O=C1N[C@H]2C[C@@](CO)(O1)[C@@H](O)[C@@H](O)[C@@H]2O	39094235	FTAQFNFNHWVZOF-DSONUZEHSA-N	219.193	-2.688	0	40	BAAB	
Cn1c(=O)cc(N2CC[C@@H](N)C2)[nH]c1=O	70458338	UGJRXUBHLURIGO-ZCFIWIBFSA-N	210.237	-1.389	0	40	BAAB	
Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O	110369	PQEIUJGJYPUELF-UHFFFAOYSA-N	209.209	-1.447	0	40	BAAB	biogenic
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O	8076550	QOLYAJSZHIJCTO-VQVTYTSYSA-N	216.237	-1.230	0	40	BAAB	endogenous,in-vitro
CN(C)S(=O)(=O)c1n[nH]c(=O)[nH]c1=O	1269279	UYOVAAMPSLQZHD-UHFFFAOYSA-N	220.210	-2.292	0	40	BAAB	
CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(N)=O	2560968	ZEUUGTXTYVFFAY-BQBZGAKWSA-N	245.279	-1.195	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@H](OC(C)=O)[C@@H](O)[C@H]1O	4721256	OWCIMOLLDRPCDP-PQFOHKHZSA-N	236.220	-1.997	0	40	BAAB	
Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	6234828	UHDGCWIWMRVCDJ-APTPUMFKSA-N	243.219	-2.563	0	40	BAAB	
COCCNC(=O)CN1CCC[C@H](N)C1=O	161537688	FWGWFNLUEUEAOH-QMMMGPOBSA-N	229.280	-1.301	0	40	BAAB	
Cc1cn(CC(=O)NCCO)c(=O)[nH]c1=O	1638992	KXUSYBOCVCUPPF-UHFFFAOYSA-N	227.220	-2.046	0	40	BAAB	
NS(=O)(=O)N1CCC[C@@H](C(=O)O)C1	19437815	KBLUCECLFHXBOP-RXMQYKEDSA-N	208.239	-1.014	0	40	BAAB	
CN(C)C(=O)[C@@H]1CNCCN(S(C)(=O)=O)C1	72344415	BUVGKDSUZMRTEI-MRVPVSSYSA-N	249.336	-1.444	0	40	BAAB	
CN1C[C@H](N[C@@H]2CC(=O)NC2=O)CCC1=O	82756768	RASGTUCPNNDEEF-RNFRBKRXSA-N	225.248	-1.388	0	40	BAAB	
O=C1O[C@H]([C@@H](O)[C@H](O)CO)C(O)=C1O	100637955	ILBBPBRROBHKQL-FYRZXUJBSA-N	206.150	-2.047	0	40	BAAB	
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCCO	2712778	MCCXHBWNLYDCIU-UHFFFAOYSA-N	227.220	-1.896	0	40	BAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)n1	17174505	NVZFZMCNALTPBY-ZAKLUEHWSA-N	245.210	-1.586	0	40	BAAB	
Cn1cnc2c1c(=O)n(CCCO)c(=O)n2C	21951912	GHGVDQNEKGZLPE-UHFFFAOYSA-N	238.247	-1.184	0	40	BAAB	
CN1C(=S)N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@H]21	5599991	DSZZRCDSQSMUQH-NEVCITSRSA-N	234.277	-2.386	0	40	BAAB	
O=C(CCCC(=O)NCCO)NCCO	1665477	SOIVKLSUAXFEKI-UHFFFAOYSA-N	218.253	-1.626	0	40	BAAB	
NC(=O)C(NC(=O)c1ccoc1)C(N)=O	22877587	UBJHCRYMBRBFLJ-UHFFFAOYSA-N	211.177	-1.651	0	40	BAAB	
O=S(=O)(O)CCN1CNC(=S)NC1	3103775	VYAFXJOUOXCOMB-UHFFFAOYSA-N	225.295	-1.431	0	40	BAAB	
O=c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	4342821	WYXSYVWAUAUWLD-HJEFZAFNSA-N	245.191	-3.457	0	40	BAAB	in-vitro
O=c1cc(O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	77286427	CBOKZNLSFMZJJA-DOWZNPNQSA-N	243.215	-1.835	0	40	BAAB	in-vitro
Nc1nc(N)nc(N2CCC(O)CC2)n1	90715615	QKSQXWRXONQWHV-UHFFFAOYSA-N	210.241	-1.003	0	40	BAAB	
CNCCC(=O)NC1CS(=O)(=O)C1	380242203	WDOROPHYWLNEST-UHFFFAOYSA-N	206.267	-1.491	0	40	BAAB	
Nc1cc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cn1	5030594	CZXSXWCDGILMHI-UKXFAHBVSA-N	243.219	-2.563	0	40	BAAB	
CC(=O)c1ncc([C@@H](O)[C@H](O)[C@@H](O)CO)[nH]1	31500056	CQSIXFHVGKMLGQ-XLPZGREQSA-N	230.220	-1.640	0	40	BAAB	endogenous,in-man
CCOC(=O)CNC(=O)[C@H]1COCCN1	83872762	MFAANHBRMAFHNH-SSDOTTSWSA-N	216.237	-1.346	0	40	BAAB	in-vitro
Cn1nnnc1CN[C@H]1CC(=O)NC1=O	389328918	HUKJYZAIHJFFER-BYPYZUCNSA-N	210.197	-2.285	0	40	BAAB	
CC(=O)c1nc([C@H](O)[C@H](O)[C@H](O)CO)c[nH]1	39150540	CQSIXFHVGKMLGQ-GJMOJQLCSA-N	230.220	-1.640	0	40	BAAB	endogenous,in-man
O=C1NC(=O)[C@H](CC(=O)N2CCOCC2)N1	1298528	MOEWNZSTUMZZHS-LURJTMIESA-N	227.220	-1.557	0	40	BAAB	in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1O	4897038	UIJSURSVLVISBO-PRMYIZFSSA-N	244.203	-2.117	0	40	BAAB	
N=C(N)NC(=N)NCCNC(=N)NC(=N)N	5003484	UKKLLWZIENSJBD-UHFFFAOYSA-N	228.264	-2.999	0	40	BAAB	
O=C1CCN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1	12503751	XMJRLEURHMTTRX-SHYZEUOFSA-N	230.220	-1.604	0	40	BAAB	in-vivo
NC(=O)c1nnn([C@H]2COC[C@@H]2O)c1N	256054422	WEQMVBMENRGEJR-IMJSIDKUSA-N	213.197	-2.109	0	40	BAAB	
CC(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21	247918596	GKFKHRICBSNZFM-JGVFFNPUSA-N	218.278	-1.396	0	40	BAAB	
NC(=S)Nc1nnc(S(N)(=O)=O)s1	6862761	WTKXNKAVWBALRH-UHFFFAOYSA-N	239.307	-1.159	0	40	BAAB	
C[C@@H]1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)NN1	96306692	WDGOTMHXGBFXJR-SCSAIBSYSA-N	236.235	-1.258	0	40	BAAB	
O=C(O)C1=NO[C@H]2CS(=O)(=O)C[C@@H]12	96532882	OFQTVRVEZKDMKD-DMTCNVIQSA-N	205.191	-1.130	0	40	BAAB	
O=CN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21	217420898	LZGPNUZKKOYXLZ-CRCLSJGQSA-N	204.207	-1.666	0	40	BAAB	
C[C@H](N)C(=O)NCCNC(=O)[C@@H](C)N	8655598	QBXMDFSILOGUPI-OLQVQODUSA-N	202.258	-2.087	0	40	BAAB	
O=C(O)CC[C@@H]1NC(C2CNC2)=NNC1=O	91690052	JATBLKVQFLWRMC-LURJTMIESA-N	226.236	-1.528	0	40	BAAB	
O=c1cc(O)cnn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	104193281	PZGDFRVEIQKOKB-HKVUECMASA-N	244.203	-2.440	0	40	BAAB	
CS(=O)(=O)c1nc(O)c2[nH]c(=O)[nH]c2n1	17289232	ICYVTTARDZBDNT-UHFFFAOYSA-N	230.205	-1.245	0	40	BAAB	
COC(=O)/C=c1/s/c(=C\C(N)=O)[nH]c1=O	101390345	JLHYZVJEUTZZGB-FXVFINMBSA-N	228.229	-2.344	0	40	BAAB	
N=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]12	13813187	BBDAGFIXKZCXAH-XVFCMESISA-N	225.204	-1.626	0	40	BAAB	
C[C@@H](NCCC1CS(=O)(=O)C1)C(N)=O	379655832	KKOUVFRIBZFUPM-ZCFIWIBFSA-N	220.294	-1.116	0	40	BAAB	
O=S1(=O)CC[C@@H](NC(=S)NCCO)C1	3865797	ZTVIUJKBLRRVNX-ZCFIWIBFSA-N	238.334	-1.370	0	40	BAAB	
O=C1N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	4611598	OGXZKGPIPOPCFT-VFUOTHLCSA-N	205.166	-2.466	0	40	BAAB	
O=c1[nH]cc(CN(CCO)CCO)c(=O)[nH]1	1682039	RYXYCGUBRDLBCL-UHFFFAOYSA-N	229.236	-2.150	0	40	BAAB	
C[C@@H]1OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O1	142405724	VZPBLPQAMPVTFO-ZWDHIVPGSA-N	206.194	-1.813	0	40	BAAB	
C[C@H](O)C(=O)N[C@H](CC(=O)O)C(=O)O	238483690	ZQMJQKKUBGAYPM-IUYQGCFVSA-N	205.166	-1.589	0	40	BAAB	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O	2545128	BYXHQQCXAJARLQ-SRQIZXRXSA-N	231.252	-1.572	0	40	BAAB	
CO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O	4353164	GJUAFBSAJCBGRU-LVTNRUAJSA-N	224.209	-3.206	0	40	BAAB	
O=C(O)[C@@H]1[C@@H]2O[C@H]([C@@H]1C(=O)O)[C@H]1O[C@H]21	135725788	FMRCEJUVGXALMV-XJQRDMAOSA-N	200.146	-1.064	0	40	BAAB	
N[C@@H]1C[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O	257211399	BYRZMJWKYKDMJQ-SJNFNFGESA-N	209.205	-1.363	0	40	BAAB	
CC(C)NC(=O)CN1C(=O)C(=O)N(C)C1=O	8709757	CPDVNYUCXSRSBW-UHFFFAOYSA-N	227.220	-1.068	0	40	BAAB	
OC[C@H](O)[C@H](O)C(O)[C@H](O)[C@H](O)CO	18120313	OXQKEKGBFMQTML-WAHCGKIUSA-N	212.198	-4.225	0	40	BAAB	endogenous,in-man
C[C@H](O)CN(C[C@@H](C)O)NC[C@@H](C)O	19169437	ATJQVEIIJKPBRF-HLTSFMKQSA-N	206.286	-1.065	0	40	BAAB	
Cn1cc(S(N)(=O)=O)cc1C(N)=O	20281262	FPFGZTIXKKCTRV-UHFFFAOYSA-N	203.223	-1.229	0	40	BAAB	in-vitro
O=C(O)CN1C(=O)N[C@]2(CCCNC2)C1=O	72417665	FQLCNPVUGHXOKA-VIFPVBQESA-N	227.220	-1.255	0	40	BAAB	
CN[C@@H](C)C(=O)NC1CS(=O)(=O)C1	306838091	WVHIHJCNODJKCY-YFKPBYRVSA-N	206.267	-1.493	0	40	BAAB	
COCCO[C@H](C)C(=O)[C@H](O)S(=O)(=O)O	1758501	ANSCAGKCMVALIV-IYSWYEEDSA-N	242.249	-1.187	0	40	BAAB	
O=S1(=O)C[C@@H]2NC(=S)NO[C@H]2C1	40168132	AGRXKQPAEBMYID-IMJSIDKUSA-N	208.264	-1.439	0	40	BAAB	
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	3831418	IWUCXVSUMQZMFG-MZEQXDKDSA-N	244.207	-3.012	0	40	BAAB	
NCCCC(=O)O[C@@H]1CC(=O)NC1=O	100498598	SPFAQFFVZBGFPL-RXMQYKEDSA-N	200.194	-1.316	0	40	BAAB	
CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	245132	KRABAWXNIPSDEF-MBXMOIHESA-N	249.263	-2.033	0	40	BAAB	
CC1(C)[C@@]2(C(=O)O)C(=O)NC(=O)[C@@]12C(=O)O	1638479	KKJZIXCWOBIQCT-DTORHVGOSA-N	227.172	-1.175	0	40	BAAB	
COC1=C(OC)[C@H]([C@@H](O)CO)OC1=O	1762928	PLFZSHMRIUGRDH-WHFBIAKZSA-N	204.178	-1.231	0	40	BAAB	biogenic
CCn1nnc2c(C(N)=O)ncn2c1=O	13282259	PGAIUOGGXNCFSR-UHFFFAOYSA-N	208.181	-1.595	0	40	BAAB	
N[C@]1(C(=O)O)Cc2ccccc2B(O)OC1=O	195770943	OFWYJAXKNCYRDY-JTQLQIEISA-N	235.004	-1.745	0	40	BAAB	
O=C(O)CC[C@H](NC(=O)COCCO)C(=O)O	725416436	HHOULVWNJWDDLL-LURJTMIESA-N	249.219	-1.571	0	40	BAAB	
Nc1ncc2c(ncn2C[C@H](O)CO)n1	1612570	UVIJFWQTFYISII-YFKPBYRVSA-N	209.209	-1.238	0	40	BAAB	
C[C@@H]1OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1	4915581	VZPBLPQAMPVTFO-PSGKDBJXSA-N	206.194	-1.813	0	40	BAAB	
COC(=O)Nc1c(N)n(C)c(=O)n(C)c1=O	3207068	QKBQJBLVORKIKL-UHFFFAOYSA-N	228.208	-1.156	0	40	BAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1	5541279	UIYWFOZZIZEEKJ-ZAKLUEHWSA-N	246.194	-1.875	0	40	BAAB	
O=C1CN(c2ccc3nnnn3n2)CCN1	8851450	ZNZACBCJRKGOEW-UHFFFAOYSA-N	219.208	-1.545	0	40	BAAB	
Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	17173868	OZQDLJNDRVBCST-XYXSHXKPSA-N	244.207	-3.168	0	40	BAAB	
O=C(O)COC(=O)CCCNC(=O)CO	238686060	WRSNIBXYRYOCLI-UHFFFAOYSA-N	219.193	-1.497	0	40	BAAB	
CNC(=O)[C@@H]1CN(C(=O)CO)CCN1C	257248946	JFXJNOUTMCJVMV-ZETCQYMHSA-N	215.253	-2.133	0	40	BAAB	
CN(CCO)c1nc2c([nH]1)c(=O)[nH]c(=O)n2C	4009719	ATBHKOLSUQNXGR-UHFFFAOYSA-N	239.235	-1.622	0	40	BAAB	
COCCCNC(=O)C(=O)NCCO	32116933	LNLRVDTTXMUXKE-UHFFFAOYSA-N	204.226	-1.752	0	40	BAAB	
NC(=O)[C@H](NC(=O)c1ccncc1)C(N)=S	32918976	ZCGGNTBIIBRGNE-LURJTMIESA-N	238.272	-1.049	0	40	BAAB	
COCCOC(=O)C[C@@H]1NCCNC1=O	35681314	UQHWDKLFNYFSLN-ZETCQYMHSA-N	216.237	-1.346	0	40	BAAB	in-vitro
Nc1cc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cn1	5030596	CZXSXWCDGILMHI-JMNMSDNXSA-N	243.219	-2.563	0	40	BAAB	
COCCN[C@H]1CS(=O)(=O)C[C@@H]1O	19789706	MCKNDMCUGIAFNF-BQBZGAKWSA-N	209.267	-1.620	0	40	BAAB	in-vitro
CC(C)(CO)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	203991	CHINQLIDNHMXPU-CRCLSJGQSA-N	214.225	-1.253	0	40	BAAB	
C[C@@H](O)CNC(=O)Nc1cnn(CC(N)=O)c1	65492927	LHASRVLHUDFGQL-ZCFIWIBFSA-N	241.251	-1.129	0	40	BAAB	
CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	13544857	WYUFTYLVLQZQNH-DWOUCZDBSA-N	208.210	-2.177	0	40	BAAB	biogenic,in-vitro
N[C@H]1CCC(=O)N(CC(=O)NC2COC2)C1	217542520	AIDYHVKFBPUMOI-ZETCQYMHSA-N	227.264	-1.549	0	40	BAAB	
COC(=O)c1cn([C@@H]2COC[C@H]2O)nn1	238857040	XVKRKAHAGSIFFG-RNFRBKRXSA-N	213.193	-1.003	0	40	BAAB	
COCC(=O)N1CCN(CC(=O)OC)CC1	47996663	MTMUUIAUDRWJKA-UHFFFAOYSA-N	230.264	-1.050	0	40	BAAB	
NS(=O)(=O)c1nc2c(O)ncnc2[nH]1	8616089	GSKPJJZRRZURIE-UHFFFAOYSA-N	215.194	-1.294	0	40	BAAB	
Cn1cc(S(N)(=O)=O)c(=O)n(C)c1=O	12970895	NKKXGPLLMYEAIU-UHFFFAOYSA-N	219.222	-2.269	0	40	BAAB	
O=C(O)[C@H]1CCCN(C(=O)Cn2cnnn2)C1	19470860	VIWPKNIZUSBGAG-ZETCQYMHSA-N	239.235	-1.004	0	40	BAAB	
NC[C@@H]1[C@H](CO)[C@H]2CS(=O)(=O)C[C@H]12	110771204	UTQIHIAGBWFDMI-ULAWRXDQSA-N	205.279	-1.156	0	40	BAAB	
O=CNCCCN[C@@H]1CCS(=O)(=O)C1	217399649	UDHNPLKFBJTUBP-MRVPVSSYSA-N	220.294	-1.101	0	40	BAAB	
CNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	1748134	LXJSWXKCRHDHHJ-UHFFFAOYSA-N	219.222	-1.720	0	40	BAAB	
Oc1nc2nc(O)nc3nc(O)nc(n1)-n-2-3	13602104	PBKYCCOBOHDCIT-UHFFFAOYSA-N	221.136	-1.493	0	40	BAAB	in-vitro
Cn1c(=O)c2c(nc3n2CCNN3)n(C)c1=O	501225	CNVQKYHGSAQWDX-UHFFFAOYSA-N	236.235	-1.636	0	40	BAAB	
O=c1cnn([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4160023	JBPNKDXGFWRDOM-UMWONPOSSA-N	245.191	-3.457	0	40	BAAB	
NC(=O)c1n[nH]c([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)n1	5502302	UZAZHIXEGDBPKD-NEEWWZBLSA-N	244.207	-2.942	0	40	BAAB	
OC[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H](O)CO	17780060	OXQKEKGBFMQTML-QTSLKERKSA-N	212.198	-4.225	0	40	BAAB	in-man
COCCNC(=O)C(=O)NC[C@@H](C)O	38490278	VENQDCKSWAPHIW-ZCFIWIBFSA-N	204.226	-1.754	0	40	BAAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(C)c1=O	222651189	YBWFRFYUZJBTPF-UHFFFAOYSA-N	227.220	-1.167	0	40	BAAB	
O=C(O)CNC(=O)CNC(=O)[C@H]1CCCN1	1637983	HAAQQNHQZBOWFO-ZCFIWIBFSA-N	229.236	-1.945	0	40	BAAB	
CO[C@@H]1O[C@H]([C@H](O)[C@H](C)O)[C@H](O)[C@@H]1O	5047972	MLHODJTXBJYQHM-JMHNFOGYSA-N	208.210	-2.179	0	40	BAAB	
CS(=O)(=O)N1CCOC[C@@H]1C(=O)O	77010886	HVEKNNWGSVDNJI-RXMQYKEDSA-N	209.223	-1.269	0	40	BAAB	
COC(=O)C(NC(=O)CN)C(=O)OC	95951516	FSRMGPHILWBWTG-UHFFFAOYSA-N	204.182	-2.224	0	40	BAAB	
CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O	1898020	WNPAVPZDGCZLRC-YFKPBYRVSA-N	232.192	-1.833	0	40	BAAB	biogenic
CN1CN=C2SC(CO)(CO)C(=O)N2C1	19708509	RPRRNSCTJBHMIV-UHFFFAOYSA-N	231.277	-1.498	0	40	BAAB	
Cc1nnnn1CC(=O)N1CCOCC1	59488311	GAHLFFAFIGJHPY-UHFFFAOYSA-N	211.225	-1.160	0	40	BAAB	
CN1CCC(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)CC1	225503403	OHLDCNANAYSYKJ-HKWIRBFKSA-N	244.335	-1.227	0	40	BAAB	biogenic,in-vitro
CO[C@H]1O[C@@H](CO)[C@@H](NC(N)=O)[C@@H]1O	5181596	MPXIOLSRLRHBPN-FSIIMWSLSA-N	206.198	-2.252	0	40	BAAB	
O=C(Cn1ccnc1)N[C@@H]1CC[C@@H](O)[C@@H]1O	1848356391	DWDQSENFNPURRH-NQMVMOMDSA-N	225.248	-1.117	0	40	BAAB	
COC(=O)[C@H]1OCO[C@@H]2[C@H](CO)OCO[C@H]12	1683687	KKDYZKUSFKSGCK-YWIQKCBGSA-N	234.204	-1.365	0	40	BAAB	
O=C1N(CO)C2C3N1COCN3C(=O)N2CO	5382684	JWZLOORKSMOPAK-UHFFFAOYSA-N	244.207	-2.041	0	40	BAAB	
OC[C@H]1COC[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	5725694	QFYRVZVIXFMWPS-YMVPXFTJSA-N	208.210	-2.931	0	40	BAAB	
CSc1nc(N)n(-c2nncn2N)n1	2568761	OXEYYBCHESLQAB-UHFFFAOYSA-N	212.242	-1.123	0	40	BAAB	
NOC[C@@H]1NC(=O)[C@@H](CON)NC1=O	18068220	LRBJUCSMJGKICJ-ZXZARUISSA-N	204.186	-3.250	0	40	BAAB	in-vitro
CNCC(=O)N[C@@H]1CCS(=O)(=O)C1	19423978	SZJSMBPLUWLLPN-ZCFIWIBFSA-N	206.267	-1.491	0	40	BAAB	in-vitro
C[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O	21983574	ZWAOHEXOSAUJHY-DAPPJFTDSA-N	246.194	-1.685	0	40	BAAB	
O=C(O)c1cn(CC(=O)N2CCOCC2)nn1	50213527	UCWFKLOFLUMDMA-UHFFFAOYSA-N	240.219	-1.165	0	40	BAAB	
O=C(O)Cn1cc(C[C@@H]2NC(=O)NC2=O)nn1	98209797	HSXXYURRGNLZSF-YFKPBYRVSA-N	239.191	-1.887	0	40	BAAB	
CO[C@@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1NC(C)=O	245189568	SXGSBXSSPNINRW-VRGHQRLXSA-N	235.236	-2.424	0	40	BAAB	in-vitro
O=C(O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1	1087986	HLVBXSGXJVQJGW-UHFFFAOYSA-N	227.176	-1.732	0	40	BAAB	
O=C(NCCO)C(=O)NC[C@@H]1CCCO1	2477718	WCJFULBRUUXEEC-ZETCQYMHSA-N	216.237	-1.610	0	40	BAAB	
O=c1ccn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1	3869842	MXHRCPNRJAMMIM-VMHSAVOQSA-N	228.204	-1.823	0	40	BAAB	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	4403323	GGWZPCSVNVCONW-RUTHBDMASA-N	210.182	-3.105	0	40	BAAB	endogenous,in-vitro
NN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	6759621	SVUQNTHURGOLHI-IMJSIDKUSA-N	207.280	-1.784	0	40	BAAB	
COCCCNC(=O)C(=O)NC[C@H](C)O	170338641	RPLFRKVXELKSTJ-ZETCQYMHSA-N	218.253	-1.364	0	40	BAAB	
CNC(=O)CN(C)S(=O)(=O)N(C)C	225961505	UTHZFXHFBJIFRF-UHFFFAOYSA-N	209.271	-1.529	0	40	BAAB	
COC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)OC	5201827	WIUSDQLMESEGMW-OMMKOOBNSA-N	238.192	-3.224	0	40	BAAB	
CC(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5613304	IBONACLSSOLHFU-FMGWEMOISA-N	221.209	-3.078	0	40	BAAB	
CC(C)S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1O	16034431	OFWLWGGFHSWYEN-RQJHMYQMSA-N	242.318	-1.033	0	40	BAAB	
O=C([C@H]1COCCN1)N1CCOCC1	77010922	KWOZDYVBAPLQCD-MRVPVSSYSA-N	200.238	-1.166	0	40	BAAB	
CNC(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4021314	ZGPQIDCTNTZZOB-XUVCUMPTSA-N	236.224	-3.285	0	40	BAAB	
CCO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O	5063410	RBAXYQNPTNUFEZ-RZUNNTJFSA-N	208.210	-2.177	0	40	BAAB	
Cn1c(=O)c2nc(CC(=O)O)[nH]c2n(C)c1=O	8581217	ROGKZDYGTGQMHE-UHFFFAOYSA-N	238.203	-1.413	0	40	BAAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O	34027758	VXUMVOQGKNZDNY-OZRXBMAMSA-N	221.209	-3.078	0	40	BAAB	in-vitro
CC(=O)N[C@@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O	44960087	VXUMVOQGKNZDNY-RZUNNTJFSA-N	221.209	-3.078	0	40	BAAB	
C[C@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)NC(=O)[C@H]12	226628298	DXIMXKNZIUAAQU-DERVNVNRSA-N	209.201	-1.035	0	40	BAAB	
C[C@H](O)C(=O)NCCC(=O)OCC(=O)O	2060999925	VGWZPVYGRIIIHR-YFKPBYRVSA-N	219.193	-1.499	0	40	BAAB	
Cn1cc(C(=O)NC[C@@](C)(O)CO)cn1	85252247	HSJLUNHALYIOFU-SECBINFHSA-N	213.237	-1.107	0	40	BAAB	
C[C@@H](O)C(=O)N[C@H](CC(=O)O)C(=O)O	238418655	ZQMJQKKUBGAYPM-QWWZWVQMSA-N	205.166	-1.589	0	40	BAAB	
NS(=O)(=O)CC[C@@H]1NC(=O)NC1=O	2042138	OXVMIFJNZNPIOJ-VKHMYHEASA-N	207.211	-2.127	0	40	BAAB	in-vitro
O=C1CN(NC(=O)c2ccc[nH]c2=O)C(=O)N1	29019636	OBFHEDVVAQFTFA-UHFFFAOYSA-N	236.187	-1.429	0	40	BAAB	
CC(=O)c1ncc([C@H](O)[C@H](O)[C@@H](O)CO)[nH]1	31500058	CQSIXFHVGKMLGQ-BIIVOSGPSA-N	230.220	-1.640	0	40	BAAB	endogenous,in-man
O=C(O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1	2384865	ONPXCLZMBSJLSP-XLPZGREQSA-N	228.248	-1.215	0	40	BAAB	in-man
N=C(N)NC1=NC(=O)[C@@H](CCO)S1	38700849	BXDKPCSLIHXPGE-GSVOUGTGSA-N	202.239	-1.150	0	40	BAAB	
OC/C1=C(\CO)BBBBBBBBBB1	195529552	YGUNXKSLVBUUFS-ARJAWSKDSA-N	204.290	-7.204	0	40	BAAB	
O=c1[nH]c(=O)n([C@H]2O[C@H]3CO[C@@H]2[C@@H]3O)cc1F	5759100	HDJXIAVWVQQMLN-FJDLHZNMSA-N	244.178	-1.667	0	40	BAAB	
NCCNC(=O)C(=O)NCc1ccccn1	37243141	ODIHCMSYPFXEIF-UHFFFAOYSA-N	222.248	-1.227	0	40	BAAB	in-vitro
O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1O	2216763	STVZCHIOQLIKAY-WHFBIAKZSA-N	209.223	-2.182	0	40	BAAB	in-vitro
CC(C)C[C@@H](NC(=O)CNC(=O)CN)C(=O)O	2563304	XPJBQTCXPJNIFE-SSDOTTSWSA-N	245.279	-1.323	0	40	BAAB	in-vitro
NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1	53151253	GHWBPRSHPWIAOH-VIFPVBQESA-N	237.259	-1.137	0	40	BAAB	
OCCN(CCO)N(CCO)CCO	19167208	MVERRUIWTZZKCY-UHFFFAOYSA-N	208.258	-2.525	0	40	BAAB	
CCCn1nnc(N2C[C@@H](C(N)=O)CC2=O)n1	45887987	VBXBWLBVSVSXDT-LURJTMIESA-N	238.251	-1.079	0	40	BAAB	
O=C1CC[C@@H](N2C(=O)C=CC2=O)C(=O)N1	84405227	SCNDLANJPTVECR-RXMQYKEDSA-N	208.173	-1.283	0	40	BAAB	
O=C1CN([C@@H]2CCS(=O)(=O)C2)C(=O)CO1	217342023	BEYBWSFHVMEVOQ-ZCFIWIBFSA-N	233.245	-1.441	0	40	BAAB	
CCN(C=O)[C@@H]1CS(=O)(=O)C[C@@H]1O	217406779	PSORFIIEKIWCTN-RQJHMYQMSA-N	207.251	-1.377	0	40	BAAB	
CCO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	253382657	IWJBVMJWSPZNJH-KYGLGHNPSA-N	222.193	-2.085	0	40	BAAB	
Nc1nc(N)nc(N(CCO)CCO)n1	1688107	HBZYZTJALUPAGJ-UHFFFAOYSA-N	214.229	-2.173	0	40	BAAB	
COC(=O)c1nc(-[n+]2nc(=O)o[nH]2)n[nH]1	5558116	VCSPSJOQJKQZFE-UHFFFAOYSA-O	213.133	-2.456	0	40	BAAB	
CCOC(=O)C[C@H]1NC(=O)CNC1=O	5760781	KXLFPPCPWJDEEW-RXMQYKEDSA-N	200.194	-1.446	0	40	BAAB	
CC(=O)N[C@H](C)C(=O)N1CCNC(=O)C1	62851109	PHZVHVQPDXJHBH-ZCFIWIBFSA-N	213.237	-1.531	0	40	BAAB	
NC[C@H](O)COCCOC[C@@H](O)CN	147369837	OFFUSBBVHYQXSX-YUMQZZPRSA-N	208.258	-2.341	0	40	BAAB	
COC(=O)N[C@H]1C(=O)CCC(=O)[C@@H]1C(N)=O	1591511	WUPRNLRLKCMRBG-BQBZGAKWSA-N	228.204	-1.256	0	40	BAAB	
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	3831131	IBAQFPQHRJAVAV-HSNKUXOKSA-N	207.226	-3.262	0	40	BAAB	biogenic
CC[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4593520	MFTQWNDYFASAIL-VAYJURFESA-N	228.208	-1.160	0	40	BAAB	
CO[C@@H]1O[C@H]([C@H](C)O)[C@H](O)[C@H](O)[C@@H]1O	5047988	PNWOVLBMFHSUMR-ANBNMOMCSA-N	208.210	-2.179	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(NCCN)nc21	6188065	WQOBZSUSPCIPRJ-UHFFFAOYSA-N	224.224	-1.680	0	40	BAAB	
O=[N+]([O-])C(=C1N[C@@H](O)[C@@H](O)N1)[N+](=O)[O-]	19318986	KZCWCLBFROXUIB-WSOKHJQSSA-N	206.114	-2.504	0	40	BAAB	
NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)O)c1	20213407	DCSBSJMOHRNRCR-UHFFFAOYSA-N	247.232	-1.524	0	40	BAAB	in-vitro
CC1(C)O[C@@H]2[C@H](O[C@@H]([C@H](O)CO)[C@H]2O)O1	2169822	BGGCXQKYCBBHAH-QQGCVABSSA-N	220.221	-1.423	0	40	BAAB	
Cc1cc(C(=O)O)c(=O)n(CC(N)=O)n1	225961357	XSBSZZYCPIOFJA-UHFFFAOYSA-N	211.177	-1.265	0	40	BAAB	
Cn1cc(CCC(N)=O)c(=O)n(C)c1=O	3846749	OKPKXCIYVMTTLD-UHFFFAOYSA-N	211.221	-1.498	0	40	BAAB	biogenic
CN1CCN(C(=O)[C@@H]2COCCN2)CC1	83871895	PJGKJQSDJRGZLI-VIFPVBQESA-N	213.281	-1.251	0	40	BAAB	
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O	1332	ZWAOHEXOSAUJHY-PFMSLJQWSA-N	246.194	-1.685	0	40	BAAB	biogenic,in-vitro
O=C(O)c1nsnc1[C@H](O)[C@H](O)C(=O)O	3100656	XQRRMXXBIQWFFG-IMJSIDKUSA-N	234.189	-1.285	0	40	BAAB	
O=S1(=O)C=C[C@H](NC(=S)NCCO)C1	12175529	RQPXXLXVMWCDGB-LURJTMIESA-N	236.318	-1.247	0	40	BAAB	
CC(=O)NC1=N[C@H]2[C@H](N=CN2C(C)=O)C(=O)N1	29786472	OYSJMAILDVSKQJ-NKWVEPMBSA-N	237.219	-1.807	0	40	BAAB	
N[C@H](C[S@@](=O)C[C@H](N)C(=O)O)C(=O)O	256013227	YHSXWWYGUSVWLO-AQRPXFKGSA-N	224.238	-2.441	0	40	BAAB	
O=C(NCCN1CC1)C(=O)NCCN1CC1	1756788	DBZKFJDNNZZZNV-UHFFFAOYSA-N	226.280	-2.150	0	40	BAAB	
Cc1nc(S(=O)(=O)NCCN)cn1C	50252227	USJFUVYJLNHLFY-UHFFFAOYSA-N	218.282	-1.034	0	40	BAAB	
Cn1c(=O)c2ccc(=O)[nH]c2n(C)c1=O	17060337	MZSMTESRSYIVBH-UHFFFAOYSA-N	207.189	-1.075	0	40	BAAB	
O=C(O)Cn1cnc2c(cnn2CCO)c1=O	675007884	ZAIYBOUCRBZOFQ-UHFFFAOYSA-N	238.203	-1.330	0	40	BAAB	
N[C@@H](CCn1cnc2c(=O)[nH]cnc21)C(=O)O	16975178	OIEDYRFFLGFJSY-YFKPBYRVSA-N	237.219	-1.078	0	40	BAAB	
C[C@@H]1CN(C(=O)CN2CCNCC2=O)CCO1	521373441	WPAMNOQZQOLTEB-SECBINFHSA-N	241.291	-1.335	0	40	BAAB	
N[C@H]1CCC[C@]2(COC[C@H](O)[C@H](O)C2)[C@@H]1O	1547139879	AITIQUYIWBZJIB-HWUMTFDVSA-N	231.292	-1.013	0	40	BAAB	
C[C@H](O)[C@H](N)C(=O)NCC(=O)NCC(=O)O	1580037	XPNSAQMEAVSQRD-FFWSUHOLSA-N	233.224	-2.989	0	40	BAAB	
C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	3830728	ZWAOHEXOSAUJHY-IPFTVGSRSA-N	246.194	-1.685	0	40	BAAB	
COC(=O)[C@@H]1CC(=O)NN(C(N)=O)C1	5320239	MJHADMNMERIQHH-SCSAIBSYSA-N	201.182	-1.409	0	40	BAAB	
C[S@@](=O)c1nc2[nH]c(=O)cc(N)n2n1	49474278	VGIGQCAMSSSDLY-AWEZNQCLSA-N	213.222	-1.263	0	40	BAAB	
O=S1(=O)C[C@H]2[C@@H](CO)[C@@H](CO)[C@@H]2C1	96532908	GPCYTALYDSYBEW-YWIQKCBGSA-N	206.263	-1.122	0	40	BAAB	
O=c1cnn([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1	102829198	JBPNKDXGFWRDOM-DOAVWBMOSA-N	245.191	-3.457	0	40	BAAB	
Nc1cc(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cn1	5082138	MCZZSXJFGWDUTO-QIOHGKGESA-N	227.220	-1.534	0	40	BAAB	
CNC(=O)CNC(=O)c1ccc(O)nn1	23040202	BXZKXCNWUGKOST-UHFFFAOYSA-N	210.193	-1.342	0	40	BAAB	
COCCCNC(=O)C(=O)NC[C@@H](C)O	170338639	RPLFRKVXELKSTJ-SSDOTTSWSA-N	218.253	-1.364	0	40	BAAB	
O=C(NC[C@]1(O)CCNC[C@H]1O)c1c[nH]cn1	257233281	GOPDFSKELQIDBV-PSASIEDQSA-N	240.263	-1.775	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	247742186	OXQKEKGBFMQTML-MLKOFDEISA-N	212.198	-4.225	0	40	BAAB	endogenous,in-man
C[C@@H](NC1CS(=O)(=O)C1)C(=O)N(C)C	379578663	URJRHNWOZIUWQS-ZCFIWIBFSA-N	220.294	-1.150	0	40	BAAB	
O=C(O)CNC(=O)CCC(=O)NCC(=O)O	5479797	LUYWFGWEDPEJNS-UHFFFAOYSA-N	232.192	-1.832	0	40	BAAB	
CN1CCOC[C@@H](n2nnc(C(N)=O)c2N)C1	72233434	ZNQIFDABAZHGFF-LURJTMIESA-N	240.267	-1.538	0	40	BAAB	
O=S(=O)(O)[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	247868245	PLICPKOWHZITQE-RDQKPOQOSA-N	243.237	-3.753	0	40	BAAB	
O=c1/c(=C/N2CCOCC2)sc2ncnn12	256055450	HJWOGNZXKNBWNJ-ALCCZGGFSA-N	238.272	-1.060	0	40	BAAB	
CN1CC2=C(NCNS2(=O)=O)N(C)C1	1759617	FRXHXLXPCHNLGB-UHFFFAOYSA-N	218.282	-1.530	0	40	BAAB	
NC(=O)N1CCN(C(=O)C(=O)O)CC1	2528806	MRLWVWDFBJVGGE-UHFFFAOYSA-N	201.182	-1.706	0	40	BAAB	
Cc1cn([C@@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O	17187171	ADVCGXWUUOVPPB-RNJXMRFFSA-N	241.247	-1.548	0	40	BAAB	world
CCNC(=O)C1CN(C(=O)C(=O)NC2CC2)C1	72314091	KVJPKYDLBUFAKT-UHFFFAOYSA-N	239.275	-1.141	0	40	BAAB	
CO[C@@H]1O[C@H]([C@H](O)[C@@H](C)O)[C@H](O)[C@@H]1O	5047973	MLHODJTXBJYQHM-CVBHLRHXSA-N	208.210	-2.179	0	40	BAAB	
O=CNCCN[C@H]1CCS(=O)(=O)C1	217392875	UNHOPRHAPVENOI-ZETCQYMHSA-N	206.267	-1.491	0	40	BAAB	
NNC1=N[C@H]2CS(=O)(=O)C[C@H]2S1	5562860	SVAWEILXIICZGV-IUYQGCFVSA-N	207.280	-1.282	0	40	BAAB	
CO[C@@H]1OC[C@H](NC(C)=O)[C@@H](O)[C@H]1O	4896641	BVVUVQCIXLDESL-LXGUWJNJSA-N	205.210	-1.784	0	40	BAAB	
Cc1cc(=O)n(N)c(NNC(N)=S)n1	5274492	PHVRTBVVGSHILG-UHFFFAOYSA-N	214.254	-1.574	0	40	BAAB	
O=C1NCN(CCN2CCNC2=O)CN1	31623972	SWBGHAVUDIXFPA-UHFFFAOYSA-N	213.241	-1.459	0	40	BAAB	
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	33961778	IBAQFPQHRJAVAV-CWKFCGSDSA-N	207.226	-3.262	0	40	BAAB	biogenic
Nc1ncnc2c1ncn2[C@H]1OC[C@@H](O)[C@H]1O	1574901	DTGVOXMKTYPSSO-OIQWARKNSA-N	237.219	-1.341	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n2CCN1	11693099	DBETYLFAIMEXJP-UHFFFAOYSA-N	207.193	-1.151	0	40	BAAB	biogenic
CCCCCNC(=O)NC(C(N)=O)C(N)=O	29723145	JNERRRNRIKHSGN-UHFFFAOYSA-N	230.268	-1.185	0	40	BAAB	
O=C1CC[C@H](N2C[C@@H](C(=O)O)CC2=O)C(=O)N1	89751078	IYHYBAHAMQVLNI-WDSKDSINSA-N	240.215	-1.275	0	40	BAAB	
CC(=O)NCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O	257289315	PYCMTOXRECQUOX-ZXFLCMHBSA-N	216.237	-1.877	0	40	BAAB	
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	1078621	UHDGCWIWMRVCDJ-JBBNEOJLSA-N	243.219	-2.563	0	40	BAAB	in-vitro
Nc1nc(=O)[nH]c2c1cnn2COCCO	6499797	SMDUTKLXOXIYQO-UHFFFAOYSA-N	225.208	-1.332	0	40	BAAB	
C[C@@H]1O[C@@H](O)[C@](C)(O)[C@](C)(O)[C@]1(C)O	12358818	NGMYPJRGPXUELT-JTPBWFLFSA-N	206.238	-1.024	0	40	BAAB	
O=[N+]([O-])OC[C@H](O)[C@H](O)CO[N+](=O)[O-]	13759050	UZNJAWZXHHGSAB-ZXZARUISSA-N	212.114	-1.875	0	40	BAAB	
NC(=O)C1CCN(C(=O)C(=O)O)CC1	20185001	HZJHXJIPZQQWNV-UHFFFAOYSA-N	200.194	-1.205	0	40	BAAB	
C[C@@]1(O)[C@](C)(O)O[C@@H](CO)[C@@](C)(O)[C@@]1(C)O	252003919	NTVWXLJLYSBOSP-LOLPMWEVSA-N	236.264	-1.661	0	40	BAAB	
Cc1noc(C(=O)N2CCNC(=O)C2)n1	20728391	PPXCXRLYZFKJMT-UHFFFAOYSA-N	210.193	-1.050	0	40	BAAB	
CC(C)[C@H](NC[C@@H](O)[C@@H](O)CO)C(=O)O	71255883	RDRWAVXWDDQLBN-CSMHCCOUSA-N	221.253	-1.601	0	40	BAAB	
Cn1ccc(C(=O)N2CCO[C@H](C(N)=O)C2)n1	72379677	FRVWLTNRISDZLW-QMMMGPOBSA-N	238.247	-1.254	0	40	BAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	3870263	DRTQHJPVMGBUCF-UCVXFZOQSA-N	244.203	-2.852	0	40	BAAB	biogenic,in-vitro
Cn1cnnc1S(=O)(=O)C1CNC1	95908509	QRBKDAQBWUTTOO-UHFFFAOYSA-N	202.239	-1.439	0	40	BAAB	
CCO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	253588112	IWJBVMJWSPZNJH-WVISBBDJSA-N	222.193	-2.085	0	40	BAAB	
NN1C[C@H](C(=O)N2CCOCC2)NC1=O	585656244	JCBVFXBKCKVHKS-ZCFIWIBFSA-N	214.225	-1.887	0	40	BAAB	
C[C@@H](NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)O	4545919	GGLIDLCEPDHEJO-RNFRBKRXSA-N	243.263	-1.475	0	40	BAAB	
O=S1(=O)C[C@@H]2[C@@H](CO)[C@@H](CO)[C@H]2C1	96532913	GPCYTALYDSYBEW-ULAWRXDQSA-N	206.263	-1.122	0	40	BAAB	
C[C@@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O	2772216	MQIGTEQXYCRLGK-RQJHMYQMSA-N	243.263	-1.475	0	40	BAAB	
O=S(=O)(O)CCN(O)CCS(=O)(=O)O	34582806	KDWGEPODFRBACT-UHFFFAOYSA-N	249.266	-1.547	0	40	BAAB	in-vitro
CC(=O)NCCS(=O)(=O)N1CCOCC1	36110970	UCARIWQRYKNSTD-UHFFFAOYSA-N	236.293	-1.216	0	40	BAAB	
CC[C@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	4793234	BSZFUFJEQWHURV-XVMARJQXSA-N	237.277	-1.403	0	40	BAAB	
NC(=O)[C@H]1CN(c2ccc3nnnn3n2)CCN1	14141033	CSYMQTWNAHFBLN-ZCFIWIBFSA-N	248.250	-2.217	0	40	BAAB	
CC(C)S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1O	16034430	OFWLWGGFHSWYEN-RNFRBKRXSA-N	242.318	-1.033	0	40	BAAB	
CCOC(=O)/C=C/[C@H](O)[C@H](O)[C@@H](O)CO	32451071	GOPWTNCLELERNI-LODWHBCFSA-N	220.221	-1.819	0	40	BAAB	
O=C1C[C@@H](NCCn2cccn2)C(=O)N1	42539754	KEADXOIMBDAHRI-SSDOTTSWSA-N	208.221	-1.112	0	40	BAAB	
CS(=O)(=O)N1CCO[C@H](C(=O)O)C1	43703075	CYFDVACLVSCARX-YFKPBYRVSA-N	209.223	-1.269	0	40	BAAB	
CN1CCC[C@](O)(CN2CCNC(=O)C2)C1	46087353	MYHQJFZGQKBQBM-LLVKDONJSA-N	227.308	-1.125	0	40	BAAB	
N[C@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H]1[C@@H]2C(=O)O	255963338	AVDUGNCTZRCAHH-IDIGACEPSA-N	235.217	-2.104	0	40	BAAB	in-vitro
CC(=O)N1[C@@H](O)[C@@H](O)N(C(C)=O)[C@@H](O)[C@H]1O	4529945	ZDFYRCHFKWTENV-SOSBWXJGSA-N	234.208	-3.029	0	40	BAAB	
CN(CC(=O)NCCO)S(C)(=O)=O	22606402	JCUKVNIJHPNUCH-UHFFFAOYSA-N	210.255	-2.014	0	40	BAAB	
CS(=O)(=O)N[C@H](CC(=O)O)C(=O)O	57905422	WITPWJNAVYJIOP-GSVOUGTGSA-N	211.195	-1.537	0	40	BAAB	
OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	65743154	HAIWUXASLYEWLM-CXNFULCWSA-N	210.182	-3.859	0	40	BAAB	in-vitro
CC(=O)C[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	390822387	RHWBODVNAKLTPO-QKAWAISNSA-N	220.221	-1.987	0	40	BAAB	
CCN1C(=O)N(CC)[C@@H]2NS(=O)(=O)N[C@@H]21	13517522	UPJYOTWLCIPDPJ-OLQVQODUSA-N	234.281	-1.146	0	40	BAAB	
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]1	13546398	UIYWFOZZIZEEKJ-CCXZUQQUSA-N	246.194	-1.875	0	40	BAAB	in-vitro
CC(C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4301042	BPHPUYQFMNQIOC-ZEBDFXRSSA-N	238.305	-1.072	0	40	BAAB	in-vivo
NC(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	4578655	FKWQEFWENKGUGF-BYIBVSMXSA-N	222.197	-3.545	0	40	BAAB	
N[C@H](Cn1cc(C(=O)O)nn1)C(=O)O	208505903	FOAQSAOIBZTITH-GSVOUGTGSA-N	200.154	-1.612	0	40	BAAB	
O=S1(=O)C[C@H]2[C@H](CO)[C@@H](CO)[C@H]2C1	225590477	GPCYTALYDSYBEW-XUTVFYLZSA-N	206.263	-1.122	0	40	BAAB	
O=C1COCCOCCOCC(=O)NCCN1	4143197	ANTIDILZQRMCJP-UHFFFAOYSA-N	246.263	-1.718	0	40	BAAB	biogenic
CC(=O)N[C@H]1C(=O)O[C@@H]([C@H](O)CO)[C@@H]1O	4536645	JYOPKUOOYNIILV-GBNDHIKLSA-N	219.193	-2.869	0	40	BAAB	in-vitro
O=C1NCCC[C@@H]1C(=O)NC[C@@H](O)CO	192456	VKCQJUULFAMNLJ-RQJHMYQMSA-N	216.237	-2.018	0	40	BAAB	
O=C1NC(=O)[C@]2(O)NC(=O)N[C@@]2(O)N1	1698417	JGTIMIQIADGGCL-UHNVWZDZSA-N	202.126	-3.527	0	40	BAAB	
CC(=O)N[C@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1O	44960088	VXUMVOQGKNZDNY-YOWKYNACSA-N	221.209	-3.078	0	40	BAAB	
CN1CCN(C(=O)CCN)[C@H](CN)C1	97228740	ONGOOJNMXWYOQQ-MRVPVSSYSA-N	200.286	-1.564	0	40	BAAB	
C[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)O	1576025	IRJWAYCXIYUHQE-WHFBIAKZSA-N	233.224	-2.989	0	40	BAAB	
C[C@@H]1CS(=O)(=O)C[C@H]1C(C(N)=O)C(N)=O	3123975	HWHSFUROVJETOY-RFZPGFLSSA-N	234.277	-1.746	0	40	BAAB	
C[C@@]1(O)[C@H](CO)O[C@@H](O)[C@](C)(O)[C@]1(C)O	12358678	GPTAERRRMVIOFP-JTPBWFLFSA-N	222.237	-2.051	0	40	BAAB	
C[C@H]1O[C@@H](O)[C@](C)(O)[C@](C)(O)[C@]1(C)O	12358819	NGMYPJRGPXUELT-GOFVFXDOSA-N	206.238	-1.024	0	40	BAAB	
CN(C)S(=O)(=O)NCC(=O)NCC(=O)O	19203425	VQPPPUCYDPNVCK-UHFFFAOYSA-N	239.253	-2.417	0	40	BAAB	
OCCNC[C@@H]1CC[C@H](CNCCO)O1	242498719	HPUCNMHFOGSLJS-AOOOYVTPSA-N	218.297	-1.302	0	40	BAAB	
O=C(O)c1[nH]c(=O)[nH]c(=O)c1C(=O)O	1642634	ADNYRESTPVTTEP-UHFFFAOYSA-N	200.106	-1.540	0	40	BAAB	
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4403105	DRDSDQVQSRICML-YUUUMICKSA-N	242.224	-4.864	0	40	BAAB	in-man
NC(=O)[C@@]1(O)O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	34800340	LLQMYEACSUUINB-TVSWGBMESA-N	209.154	-4.408	0	40	BAAB	
N[C@@H]1CC[C@H](O)[C@@H](N2CCOCC2)[C@@H]1O	257212366	CDBGFIBRBIWDCK-UTINFBMNSA-N	216.281	-1.470	0	40	BAAB	
Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	3831529	IQFYYKKMVGJFEH-BIIVOSGPSA-N	242.231	-1.514	0	40	BAAB	in-vitro
NC(=O)[C@H](O)Cn1cnc2nc(N)[nH]c(=O)c21	22053881	JYHHZNJOFXOGSQ-GSVOUGTGSA-N	238.207	-2.452	0	40	BAAB	in-vitro
C[C@H](NC(=O)[C@H]1CNC(=O)N1)c1nncn1C	89913907	ABEIXTGQPSILFH-NTSWFWBYSA-N	238.251	-1.326	0	40	BAAB	
CN1CCN(C(=O)CCN)[C@@H](CN)C1	97228742	ONGOOJNMXWYOQQ-QMMMGPOBSA-N	200.286	-1.564	0	40	BAAB	
NC(=O)CSc1nc(N)nc(N)n1	4921947	KKBHEOUYTABNFG-UHFFFAOYSA-N	200.227	-1.387	0	40	BAAB	
OC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@@H]1CO	18128485	HNLZDRCHRHTCLI-KVFPUHGPSA-N	206.194	-1.546	0	40	BAAB	
COC(=O)[C@@H](N)CC[C@@H](N)C(=O)OC	39293912	AWPDHQWTELERJT-OLQVQODUSA-N	204.226	-1.233	0	40	BAAB	
Cn1nnc(N2C[C@@H](C(=O)O)CC2=O)n1	45887878	CZZIQMUVDCFOOA-BYPYZUCNSA-N	211.181	-1.352	0	40	BAAB	
CN1[C@@H]2CNC[C@@H]2OCCS1(=O)=O	1534639798	FPSVKHJXPDGYFQ-RQJHMYQMSA-N	206.267	-1.381	0	40	BAAB	
COC(=O)[C@@H](CS(N)(=O)=O)NC(C)=O	5160447	DAGQZGBWFFPPLU-RXMQYKEDSA-N	224.238	-2.047	0	40	BAAB	
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	11592975	NMUSYJAQQFHJEW-ARQDHWQXSA-N	244.207	-3.168	0	40	BAAB	biogenic,in-man
NC(=O)NC(=O)/C=C\C(=O)OCCO	104334961	FTLHXQTVAACCOS-UPHRSURJSA-N	202.166	-1.727	0	40	BAAB	
O=C(NCO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4578795	FBGRIYCFYCOXHX-FSIIMWSLSA-N	225.197	-4.512	0	40	BAAB	
O=C1O[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O	1576959	NUYDBDGECBIUPJ-YXVPSNDASA-N	238.192	-4.291	0	40	BAAB	biogenic
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1NCCS1	57453740	RCHUVONGFCEQNK-YQXRAVKXSA-N	239.293	-2.915	0	40	BAAB	
CCCCOC(=O)N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	585162589	PCDJAYLKJOBLGH-XSPKLOCKSA-N	249.263	-1.048	0	40	BAAB	
COC(=O)[C@H]1CC(=O)NN(C(N)=O)C1	2561384	MJHADMNMERIQHH-BYPYZUCNSA-N	201.182	-1.409	0	40	BAAB	
NC(=O)c1cn(CC(=O)O)c(=O)[nH]c1=O	20283657	XOCUBEHFERLZFJ-UHFFFAOYSA-N	213.149	-2.280	0	40	BAAB	in-vitro
CCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO	71789999	UQRORFVVSGFNRO-KATARQTJSA-N	219.281	-1.454	0	40	BAAB	in-vitro
C[C@H](C(=O)NC1COC1)N1C[C@@H](N)CCC1=O	217542096	FTJTZVWEXYCGAT-SFYZADRCSA-N	241.291	-1.160	0	40	BAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]1	5541274	UIYWFOZZIZEEKJ-MLQRGLMKSA-N	246.194	-1.875	0	40	BAAB	
Cn1cc(C(=O)N[C@@H](CO)C(=O)O)cn1	20215875	CYXDPQISCOMXAN-LURJTMIESA-N	213.193	-1.405	0	40	BAAB	
C[C@@H](O)C(=O)N[C@H](CCC(=O)O)C(=O)O	214811999	NAOMOQZOYKZXAQ-RFZPGFLSSA-N	219.193	-1.199	0	40	BAAB	
COc1nc2[nH]c(=O)n(C)c(=O)c2n1C	1848426	ZOWRZMFFSMNLOW-UHFFFAOYSA-N	210.193	-1.031	0	40	BAAB	
C[C@H](NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)O	4545918	GGLIDLCEPDHEJO-NKWVEPMBSA-N	243.263	-1.475	0	40	BAAB	
CC(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5613301	IBONACLSSOLHFU-WCMLQCRESA-N	221.209	-3.078	0	40	BAAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NS(C)(=O)=O	257276447	NTUQRDISOJLULC-RQJHMYQMSA-N	235.309	-1.788	0	40	BAAB	
NC(=O)NC(=O)/C=C/C(=O)OCCO	1608768	FTLHXQTVAACCOS-OWOJBTEDSA-N	202.166	-1.727	0	40	BAAB	
NC(=O)c1cc(C(N)=O)cc(C(N)=O)c1	6524424	WXWQVSOHWXJBDF-UHFFFAOYSA-N	207.189	-1.017	0	40	BAAB	
NN1C[C@@H](C(=O)N2CCNCC2)OC1=O	585656245	UCCHYEDZJCVQHC-LURJTMIESA-N	214.225	-1.887	0	40	BAAB	
O=c1[nH]c(=O)n(COCCO)cc1F	1842506	NIXARNBYNBFWPR-UHFFFAOYSA-N	204.157	-1.358	0	40	BAAB	
CCOCCCNC(=O)NC(C(N)=O)C(N)=O	29723565	OMNCDACBCVHJBQ-UHFFFAOYSA-N	246.267	-1.949	0	40	BAAB	
Cn1c(=O)c2c(n(C)c1=O)=NC(=O)C(=O)N=2	39129037	JJBLMVWEHVKMOP-UHFFFAOYSA-N	222.160	-3.610	0	40	BAAB	
CN(C)[C@@H]1CN(S(=O)(=O)N(C)C)C[C@H]1O	205681914	OKEKSVQFGSEUBZ-HTQZYQBOSA-N	237.325	-1.601	0	40	BAAB	
N=C(NO)c1cn(CC(N)=O)c(=O)nc1O	393845320	ZWLNCYQEOXSXMV-UHFFFAOYSA-N	227.180	-2.262	0	40	BAAB	
O=C(O)[C@H](O)[C@@H](O)C(=O)Oc1ccccn1	3604304	FGPOMQRJLFEKCN-RNFRBKRXSA-N	227.172	-1.207	0	40	BAAB	
O=C1C=C([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)N1	4933575	FFLUMYXAPXARJP-UCVXFZOQSA-N	229.188	-2.949	0	40	BAAB	
NC(=O)OC[C@@H]1[C@H](N)C(=O)N1S(=O)(=O)O	34067081	XVAYDLJEBGHLSX-GBXIJSLDSA-N	239.209	-2.577	0	40	BAAB	
NC(=O)c1nnn([C@@H]2COC[C@@H]2O)c1N	256054421	WEQMVBMENRGEJR-DMTCNVIQSA-N	213.197	-2.109	0	40	BAAB	
CN1C(=O)[C@H](CCC(N)=O)NC1=S	501121	FOSQCJWXEAEPFR-BYPYZUCNSA-N	201.251	-1.033	0	40	BAAB	
CC(=O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	4721253	VNWLUVCBYSFSIM-PCRKCNGPSA-N	206.194	-1.623	0	40	BAAB	
O=C1OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	5045594	MIENLRXEHUAIDH-URLGYRAOSA-N	208.166	-3.652	0	40	BAAB	
CCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	5047978	ZSDGZACFKKKHLW-PVFLNQBWSA-N	238.236	-2.626	0	40	BAAB	
O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1F	5813289	WQIKHPATWLOZFO-RULNZFCNSA-N	230.195	-1.168	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	33991088	KWMLJOLKUYYJFJ-QYESYBIKSA-N	226.181	-4.132	0	40	BAAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N	35851508	ZHLPCTGYIDZBNJ-RITPCOANSA-N	222.266	-1.143	0	40	BAAB	
Cc1[nH]c(=O)sc1S(=O)(=O)NCCN	36286464	ZNIDRBXUJPQFAQ-UHFFFAOYSA-N	237.306	-1.018	0	40	BAAB	in-vitro
C[C@H](CO)NC(=O)CN1CCC(N)CC1	86206177	AZDNEPQHIYEQQK-MRVPVSSYSA-N	215.297	-1.094	0	40	BAAB	
O=C(Cn1nncc1CO)N1CCOCC1	225766324	ZWUXNSCDKFFHQD-UHFFFAOYSA-N	226.236	-1.371	0	40	BAAB	
NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(N)=O	5045592	WLEAHMOLLIDTKD-YCAKELIYSA-N	208.170	-4.599	0	40	BAAB	
CN(C)CCN[C@@H]1CS(=O)(=O)C[C@@H]1O	19789691	KPDWXLQBRUHJRD-SFYZADRCSA-N	222.310	-1.705	0	40	BAAB	
CNc1nc(C(N)=O)nc(N2CCOCC2)n1	530533	RASNPCYATOLVLK-UHFFFAOYSA-N	238.251	-1.151	0	40	BAAB	
CCOC(=O)CN1C(=O)CN(C=O)CC1=O	1870107	XRTCQMGNZHSXMQ-UHFFFAOYSA-N	228.204	-1.623	0	40	BAAB	
COC(=O)[C@H]1CS(=O)(=O)CN1C(C)=O	5383063	GRIMVZZBHMFBTP-ZCFIWIBFSA-N	221.234	-1.238	0	40	BAAB	
C[C@]1(N)C[C@]2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]	19288393	WSAZQSJWRVMSPB-BDAKNGLRSA-N	240.219	-1.528	0	40	BAAB	
NC(=O)c1cc(S(=O)(=O)NCC(=O)O)c[nH]1	71790447	QOCXEOJICUSOCY-UHFFFAOYSA-N	247.232	-1.524	0	40	BAAB	in-vitro
O=S1(=O)C[C@@H](N2CCN[C@H]2O)[C@@H](O)C1	252514090	BDWXXDNDMOCNAM-DSYKOEDSSA-N	222.266	-2.675	0	40	BAAB	
Nc1c(N=O)c(=O)[nH]c(=O)n1CCO	3882161	LXXIKECRBIRHGG-UHFFFAOYSA-N	200.154	-1.491	0	40	BAAB	
NC(=O)CNS(=O)(=O)c1ccc(C(=O)O)o1	20593294	FEMCASPUILNZKK-UHFFFAOYSA-N	248.216	-1.259	0	40	BAAB	in-vitro
CO[C@@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5732072	CEFPSUPHYFLNRZ-SHGPDSBTSA-N	224.209	-3.205	0	40	BAAB	
O=C(O)[C@H]1[C@H]2O[C@@H]([C@H]3O[C@@H]32)[C@@H]1C(=O)O	100306320	FMRCEJUVGXALMV-CTBIGQHSSA-N	200.146	-1.064	0	40	BAAB	
COC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC	4831425	PCFSZBHNMOUVLB-BZCSJUTBSA-N	208.210	-1.913	0	40	BAAB	
CC(=O)N1CCN(CC(N)=O)C[C@H](C(N)=O)C1	257230002	GAHWTEJUVHRDCO-QMMMGPOBSA-N	242.279	-2.263	0	40	BAAB	
CCOC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21	184479	PFMXTUFEXPOPKQ-RITPCOANSA-N	228.208	-1.460	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4521297	KWMLJOLKUYYJFJ-GNFDWLABSA-N	226.181	-4.132	0	40	BAAB	
C[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O	4533523	FRJIAZKQGSCKPQ-VDTYLAMSSA-N	226.236	-1.131	0	40	BAAB	endogenous,in-man
Cn1nnc(N2C[C@H](C(=O)O)CC2=O)n1	45887873	CZZIQMUVDCFOOA-SCSAIBSYSA-N	211.181	-1.352	0	40	BAAB	
CC(=O)CC(=O)N[C@@H](CC(N)=O)C(=O)O	5631656	WSFJJLFAKOKRHZ-YFKPBYRVSA-N	216.193	-1.590	0	40	BAAB	
Cn1nnc([C@@H](O)CN2CCOCC2)n1	19536814	UUDBDLAPXODNMB-ZETCQYMHSA-N	213.241	-1.424	0	40	BAAB	
CC(=O)N1CC(C(=O)N2CCNC(=O)C2)C1	70817935	HYPQDTREPAVYOS-UHFFFAOYSA-N	225.248	-1.577	0	40	BAAB	
O=C(O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21	4008782	TWHIGVSBJZXTDM-IMJSIDKUSA-N	200.154	-1.939	0	40	BAAB	
CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4533051	PTMDVIWNBICQSM-OOJXKGFFSA-N	237.252	-3.052	0	40	BAAB	
CC1(C)O[C@@H]([C@H](O)CO)[C@H]([C@H](O)CO)O1	1303448	YCOMFYACDCWMMD-NGJRWZKOSA-N	222.237	-1.787	0	40	BAAB	
CC(=O)CC(=O)N[C@H](CC(N)=O)C(=O)O	5631688	WSFJJLFAKOKRHZ-RXMQYKEDSA-N	216.193	-1.590	0	40	BAAB	
CO[C@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5732071	CEFPSUPHYFLNRZ-SLBCVNJHSA-N	224.209	-3.205	0	40	BAAB	
O=S(=O)(O)[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	34277667	PLICPKOWHZITQE-URLGYRAOSA-N	243.237	-3.753	0	40	BAAB	
COC(=O)/C(OC)=C1/NC(=O)NC1=O	100165769	VXMUXNCNTZNHQP-ARJAWSKDSA-N	200.150	-1.143	0	40	BAAB	
COCCNC(=O)C(=O)NCCCN(C)C	4694355	YUYWNTCTRZODFD-UHFFFAOYSA-N	231.296	-1.183	0	40	BAAB	
NCCN(CCN)CCN1CCOCC1	61806004	VZADZZMQPMKFFM-UHFFFAOYSA-N	216.329	-1.462	0	40	BAAB	in-vitro
NS(=O)(=O)c1cnn(CC(=O)O)c1	35651612	MELFTMQIKRPKGQ-UHFFFAOYSA-N	205.195	-1.385	0	40	BAAB	in-vitro
CN1C(=O)N(C)[C@H]2NC(=O)N(CC(=O)O)[C@@H]21	356433	PPMXHIAQRHEMAT-RITPCOANSA-N	228.208	-1.254	0	40	BAAB	
CC1(C)O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O1	4831483	BMUGOMQMHSTJSC-GWVFRZDISA-N	220.221	-1.423	0	40	BAAB	
CS(=O)(=O)N1CCOC[C@H](C(=O)O)C1	205705899	PEBJQIBDBLDUKS-ZCFIWIBFSA-N	223.250	-1.021	0	40	BAAB	
O=C1N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O1	247865026	OGXZKGPIPOPCFT-FDROIEKHSA-N	205.166	-2.466	0	40	BAAB	
Cn1nnnc1SCC(=O)N1CCNC1=O	7979069	OOXSBGLMNUYMQM-UHFFFAOYSA-N	242.264	-1.146	0	40	BAAB	
COC(=O)c1cc(=O)[nH]c2[nH]c(=O)[nH]c(=O)c12	20635910	RECBNRMVZIKEPN-UHFFFAOYSA-N	237.171	-1.309	0	40	BAAB	
CCO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O	36420710	KQQFKZUGBOQKLW-OOJXKGFFSA-N	208.210	-2.176	0	40	BAAB	biogenic,in-vitro
O=C(O)[C@@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1	40486895	ONPXCLZMBSJLSP-RNJXMRFFSA-N	228.248	-1.215	0	40	BAAB	endogenous,in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1CN1CCNCC1	61957878	JJAGXTZAZQZCAL-UHFFFAOYSA-N	224.264	-1.223	0	40	BAAB	
COCCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	1771407	LANSYMMLEOTWHI-SFYZADRCSA-N	223.294	-1.230	0	40	BAAB	
COC(=O)C(=O)N[C@H]1C=CS(=O)(=O)C1	12421691	QOZZIYVOWAHJQK-YFKPBYRVSA-N	219.218	-1.414	0	40	BAAB	
O=C(O)C[C@@H]1CN=C(N2CCOCC2)NC1=O	22126945	YLNLBFXWYCZNLP-SSDOTTSWSA-N	241.247	-1.105	0	40	BAAB	
NC/C=C/C(=O)NC1CS(=O)(=O)C1	306768395	PSMBEIOAQAZZNI-OWOJBTEDSA-N	204.251	-1.586	0	40	BAAB	
O=c1cnn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4160022	JBPNKDXGFWRDOM-SHUUEZRQSA-N	245.191	-3.457	0	40	BAAB	
CS(=O)(=O)c1ncc(CC(=O)O)c(=O)[nH]1	40546616	MDPUVOCFJVLDHU-UHFFFAOYSA-N	232.217	-1.200	0	40	BAAB	
CN(C)C(=O)CN1CCN(S(C)(=O)=O)CC1	44874750	VNBWLOFTXQFUTN-UHFFFAOYSA-N	249.336	-1.348	0	40	BAAB	
CN1C(=O)CO[C@H]2CN(S(C)(=O)=O)C[C@H]21	67897608	DWFHFJZVLFSRQQ-RQJHMYQMSA-N	234.277	-1.513	0	40	BAAB	biogenic,in-vitro
Cc1nc(C2CN(C(=O)CO)C2)cc(=O)[nH]1	72382012	WJHVOVXGOLEVRU-UHFFFAOYSA-N	223.232	-1.004	0	40	BAAB	
OCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	897171	IBAQFPQHRJAVAV-YWIQKCBGSA-N	207.226	-3.262	0	40	BAAB	
Nc1ncn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)n1	8627922	XAUDJQYHKZQPEU-ZLUOBGJFSA-N	228.208	-2.139	0	40	BAAB	biogenic,in-vitro
C[C@H](O)C(=O)N[C@H](CCC(=O)O)C(=O)O	214811946	NAOMOQZOYKZXAQ-CRCLSJGQSA-N	219.193	-1.199	0	40	BAAB	
O=c1ccn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	8613153	DRTQHJPVMGBUCF-YTQLPXDHSA-N	244.203	-2.852	0	40	BAAB	
CC(C)NC(=O)NC(C(N)=O)C(N)=O	29318308	IDBYOPUYRAYGCJ-UHFFFAOYSA-N	202.214	-1.967	0	40	BAAB	
Cn1c(=O)c2sc(=O)nnc2n(C)c1=O	2597910	DLRUKVIWFRETOZ-UHFFFAOYSA-N	226.217	-1.551	0	40	BAAB	
CNC(=O)N[C@H]1[C@H](O)CO[C@H](OC)[C@@H]1O	5120902	JITUIGJIJFEPIF-UCROKIRRSA-N	220.225	-1.992	0	40	BAAB	
CCC[C@@H](NC(=O)CNC(=O)CN)C(=O)O	5785543	KBDWKOAEUYNCAW-ZCFIWIBFSA-N	231.252	-1.569	0	40	BAAB	
N=C(N)SC[C@@H](O)[C@@H](O)CSC(=N)N	16927881	WGJSFPKCXVMOTG-ZXZARUISSA-N	238.338	-1.038	0	40	BAAB	
CC(C)[C@H](O)[C@@]1(C(=O)O)NC(=O)[C@H](C)[C@@H]1O	22060718	USVJHCXEVSVUEZ-NBBQQVJHSA-N	231.248	-1.047	0	40	BAAB	in-vitro
O=S(=O)(C1CNC1)N1CCOCC1	95347898	IFZQZULVCNLUHZ-UHFFFAOYSA-N	206.267	-1.380	0	40	BAAB	in-vitro
COC(=O)N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	254342095	GNDHNWBTSVWTAA-SLPGGIOYSA-N	207.182	-2.219	0	40	BAAB	
CCNC[C@H](O)COC[C@@H](O)CNCC	3683769	NOWSFZSRGQDPTC-UWVGGRQHSA-N	220.313	-1.056	0	40	BAAB	
NC(=O)C(=O)NCCCN1CCOCC1	19831212	YGFDSAZPJQSJGI-UHFFFAOYSA-N	215.253	-1.690	0	40	BAAB	
CNC(=O)[C@@H]1CN(C(=O)CCOC)CCN1C	257270737	MVLWZJOCWIIMQH-VIFPVBQESA-N	243.307	-1.089	0	40	BAAB	
CC[C@H](C)NS(=O)(=O)c1n[nH]c(=O)[nH]c1=O	5386382	GPROOLOFRLQSSQ-BYPYZUCNSA-N	248.264	-1.465	0	40	BAAB	
O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	7998085	DRTQHJPVMGBUCF-GVYWOMJSSA-N	244.203	-2.852	0	40	BAAB	
CC[C@]1(C)N=c2c(c(=O)n(C)c(=O)n2C)=NO1	19500840	VTSHMTLSYJQKSI-SNVBAGLBSA-N	238.247	-1.605	0	40	BAAB	
O=C1NC(=O)[C@@]2(O)NC(=O)N[C@]2(O)N1	1698414	JGTIMIQIADGGCL-CRCLSJGQSA-N	202.126	-3.527	0	40	BAAB	
CN(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4566613	CUGDYSSBTWBKII-WCTZXXKLSA-N	209.242	-3.016	0	40	BAAB	
COC(=O)[C@H]1CN(CCN)CCN1C(C)=O	79430450	AKNLHSXCPJOCPE-SECBINFHSA-N	229.280	-1.349	0	40	BAAB	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)N(C=O)CN1C=O	242261	WBBAZMPYEDKGEU-RKDXNWHRSA-N	244.203	-1.347	0	40	BAAB	
Nc1cc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cn1	5030592	CZXSXWCDGILMHI-QIJVNODQSA-N	243.219	-2.563	0	40	BAAB	
CCOC(=O)[C@H](C)N1C(=O)N[C@H]2NC(=O)N[C@@H]21	15306204	BBAJGOKBWSFHKI-KVQBGUIXSA-N	242.235	-1.072	0	40	BAAB	
O=C(O)CCCN1C(=O)N[C@H]2NC(=O)N[C@@H]21	356302	HSVUDFVAYXDLST-PHDIDXHHSA-N	228.208	-1.159	0	40	BAAB	biogenic
C[C@H]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	1078610	FEYHMSUYKIMUAL-RULNZFCNSA-N	244.247	-1.358	0	40	BAAB	in-vitro
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)o1	5502329	XIRKXQIOPDWGMW-SKNVOMKLSA-N	234.164	-3.259	0	40	BAAB	
Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)O)CC(=O)N2	12297001	VSVWBIAPXAMJKY-REOHCLBHSA-N	224.176	-1.138	0	40	BAAB	biogenic
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCO	1498437	BQGKXOGOKOTKLV-UHFFFAOYSA-N	240.223	-2.299	0	40	BAAB	
C[C@@H](NC(=O)CNC(=O)CN)C(=O)O	4544867	CCQOOWAONKGYKQ-SCSAIBSYSA-N	203.198	-2.349	0	40	BAAB	
O=c1ccn([C@@H]2O[C@@H](CF)[C@@H](O)[C@@H]2O)c(=O)[nH]1	5106314	JIWIXZJAAUQOCE-VXUIKNBNSA-N	246.194	-1.875	0	40	BAAB	
O=[S@@](O)O[C@@H]1CS(=O)(=O)C[C@H]1O	5382694	QYODKVAOERBGKD-QWWZWVQMSA-N	216.236	-1.702	0	40	BAAB	
NNC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1	5613051	SVAWEILXIICZGV-DMTCNVIQSA-N	207.280	-1.282	0	40	BAAB	
CS(=O)(=O)NC[C@]1(O)CNCCOC1	257223096	DVVYNAXFDPVYAW-SSDOTTSWSA-N	224.282	-2.114	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4521298	KWMLJOLKUYYJFJ-PQMKYFCFSA-N	226.181	-4.132	0	40	BAAB	
COc1nc(C(N)=O)nc(N2CCOCC2)n1	4593625	NLJUKRARVHHEKS-UHFFFAOYSA-N	239.235	-1.184	0	40	BAAB	
CC(C)NC(=O)CN1C[C@H](O)[C@H](O)C1	86331624	BBIGVGRLMWUECC-OCAPTIKFSA-N	202.254	-1.452	0	40	BAAB	
CCNC(=O)[C@]12NC=NN=C1N(C)C(=O)N2C	202103	AGJSDQWGIXMIND-VIFPVBQESA-N	238.251	-1.239	0	40	BAAB	biogenic
CCNC[C@@H](O)COC[C@H](O)CNCC	2468877	NOWSFZSRGQDPTC-NXEZZACHSA-N	220.313	-1.056	0	40	BAAB	
O=C(O)/C=C/C(=O)NN1CCOCC1	2738766	UUDQEAHYPKZNCP-OWOJBTEDSA-N	200.194	-1.009	0	40	BAAB	
O=C1C[C@H](n2[nH]c(=O)ccc2=O)[C@@H]2CO[C@H]1O2	4010456	DGSIMEVNVKAFAF-AYKAFODUSA-N	238.199	-1.208	0	40	BAAB	
CNC(=O)[C@]12NC=NN=C1N(C)C(=O)N2C	13142805	ZBQMCTQVNXQEOA-QMMMGPOBSA-N	224.224	-1.629	0	40	BAAB	
O=C1CC(=O)NCCNCCNCCN1	34214043	ZQRVBARHJUOJEV-UHFFFAOYSA-N	214.269	-2.198	0	40	BAAB	
NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4726349	HUEHJINYZAUSMK-PQMKYFCFSA-N	225.197	-4.732	0	40	BAAB	
CNC(=O)CS(=O)(=O)c1nccn1C	48367832	OXEGKMGNKOTZTQ-UHFFFAOYSA-N	217.250	-1.060	0	40	BAAB	
CC(C)(O)CNC(=O)C(=O)NCC(C)(C)O	1715398	KVJGZPSSCOKWQP-UHFFFAOYSA-N	232.280	-1.239	0	40	BAAB	
COC1[C@@H](O)[C@@H](O)C(OC)[C@H](O)[C@H]1O	4100816	DYQWYDODKPTUPA-YNJOCIMMSA-N	208.210	-2.526	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	4195039	ZEVOCXOZYFLVKN-CBHQDSPSSA-N	235.236	-2.424	0	40	BAAB	
CC(NCCO)=C1C(=O)NC(=O)NC1=O	100251355	HWOFIWXXAUFFIX-UHFFFAOYSA-N	213.193	-1.792	0	40	BAAB	
NN1C[C@H](C(=O)N2CCNCC2)OC1=O	585656246	UCCHYEDZJCVQHC-ZCFIWIBFSA-N	214.225	-1.887	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)C(=O)Oc1ccccn1	3604300	FGPOMQRJLFEKCN-NKWVEPMBSA-N	227.172	-1.207	0	40	BAAB	
CNC(=O)CN1CCC(NS(C)(=O)=O)CC1	44892823	RTCSYXIVTBCADO-UHFFFAOYSA-N	249.336	-1.254	0	40	BAAB	
C[C@@H](C(=O)N1CCNC(=O)C1)n1cncn1	45885113	ISSLXAVGTLCOHV-ZETCQYMHSA-N	223.236	-1.203	0	40	BAAB	
NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	3831421	IWUCXVSUMQZMFG-MXSWDONDSA-N	244.207	-3.012	0	40	BAAB	
O=C(O)CNC(=O)N[C@@H]1CCS(=O)(=O)C1	3865791	PRLDEUJATMYYNY-RXMQYKEDSA-N	236.249	-1.443	0	40	BAAB	
O=CN[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O	4531039	FVMMQJUBNMOPPR-YPPKRKOXSA-N	207.182	-3.468	0	40	BAAB	
O=C(O)[C@H]1CCCN=C(N[N+](=O)[O-])N1	5426136	FJWMOVGCXKOKPT-SCSAIBSYSA-N	202.170	-1.040	0	40	BAAB	
C[C@H](O)C(=O)NCC(=O)O[C@H](C)C(=O)O	238482633	WESDLHZPQMLVPM-CRCLSJGQSA-N	219.193	-1.500	0	40	BAAB	
OCCNC[C@@H]1CC[C@@H](CNCCO)O1	242498721	HPUCNMHFOGSLJS-UWVGGRQHSA-N	218.297	-1.302	0	40	BAAB	
C[C@H](N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	1888741	MQIGTEQXYCRLGK-NKWVEPMBSA-N	243.263	-1.475	0	40	BAAB	
CNc1nnnn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5811568	UCKXZCWXRRSJMW-FSIIMWSLSA-N	231.212	-2.674	0	40	BAAB	
C[C@H]1O[C@](O)(CO)[C@](C)(O)[C@@](C)(O)[C@]1(C)O	12358951	ISFYTYMNJOWRCW-HOTMZDKISA-N	236.264	-1.661	0	40	BAAB	
C[C@@H](C(N)=O)N1CCC(NS(C)(=O)=O)CC1	14242231	GTJRCUCJWBMVEY-ZETCQYMHSA-N	249.336	-1.126	0	40	BAAB	
COC(=O)CN1CCN(C(=O)CN)CC1	37825896	PNMADTHVLNEIFU-UHFFFAOYSA-N	215.253	-1.738	0	40	BAAB	
CN(C)C(=O)CNS(=O)(=O)c1cnn(C)c1	46033857	GTGILTOLLPONIK-UHFFFAOYSA-N	246.292	-1.213	0	40	BAAB	
CC(C)[C@H](NC(=O)CO)C(=O)OCC(=O)O	381623773	JXQRHRVRARHZGT-QMMMGPOBSA-N	233.220	-1.253	0	40	BAAB	
O=C(CN1C(=O)CCC1=O)N1CCOCC1	3892359	KNYYZFIUHBSSOQ-UHFFFAOYSA-N	226.232	-1.006	0	40	BAAB	
CN(CCCNS(C)(=O)=O)S(C)(=O)=O	36393270	FSDYHVYCCMYLGT-UHFFFAOYSA-N	244.338	-1.183	0	40	BAAB	
NC[C@@H]1C[C@H](O)[C@H](O)[C@H]1N1CCOCC1	257215071	COOFPDUPUJAAQQ-XKNYDFJKSA-N	216.281	-1.612	0	40	BAAB	
CC(C)(C)c1nn2nnnc2n(N)c1=O	26505953	NOAQIMMISBEIEV-UHFFFAOYSA-N	209.213	-1.308	0	40	BAAB	
CN1CC[C@H](C(=O)N2CCNC(=O)C2)CC1=O	44337978	ZDRSDISHDNUFJF-QMMMGPOBSA-N	239.275	-1.187	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C1NCCCN1	408722761	GCEMVBUKGXNXIJ-HSNKUXOKSA-N	236.268	-3.669	0	40	BAAB	
O=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@@H](CO)[C@H]1O	1303438	UUGITDASWNOAGG-IHBLQFBFSA-N	226.188	-1.745	0	40	BAAB	
C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O	1637993	GGLIDLCEPDHEJO-RQJHMYQMSA-N	243.263	-1.475	0	40	BAAB	
CC(=O)c1nc([C@H](O)[C@@H](O)[C@H](O)CO)c[nH]1	5114222	CQSIXFHVGKMLGQ-CSMHCCOUSA-N	230.220	-1.640	0	40	BAAB	endogenous,in-man
COC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5339386	XKUDFQVEEJBAQZ-NYMZXIIRSA-N	240.208	-4.044	0	40	BAAB	
C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	6490943	WUBAOANSQGKRHF-XVFCMESISA-N	228.204	-1.824	0	40	BAAB	in-vitro
C/N=c1\sn(C)c(=O)n1CC(=O)O	103693386	KQCNFFONYKRHGD-ALCCZGGFSA-N	203.223	-1.137	0	40	BAAB	
NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	104185693	DPEAKMWAOWNYDV-SJNFNFGESA-N	224.216	-1.366	0	40	BAAB	
O=C(Nc1c[nH]c(=O)[nH]c1=O)C(=O)NC1CC1	12322351	SUFRFCSFHPRTLU-UHFFFAOYSA-N	238.203	-1.720	0	40	BAAB	
C[C@H](O)CNN(C[C@@H](C)O)C[C@@H](C)O	19169430	ATJQVEIIJKPBRF-DJLDLDEBSA-N	206.286	-1.065	0	40	BAAB	
Cn1cc(S(=O)(=O)NCCN)cc1C(N)=O	20281999	BZDHQNOBMSRBAH-UHFFFAOYSA-N	246.292	-1.639	0	40	BAAB	in-vitro
O=c1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@@H]2O)c(=O)[nH]1	28636439	FVBOTRDLABQYMI-YDKYIBAVSA-N	246.194	-1.875	0	40	BAAB	
C[C@@H](N)C(=O)N[C@H](CC(=O)O)C(=O)O	1731785	XAEWTDMGFGHWFK-QWWZWVQMSA-N	204.182	-1.622	0	40	BAAB	endogenous,in-man
NC(=O)c1nnc2c(C(N)=O)ncn2c1N	4477884	HOQXJNBPCLMCEC-UHFFFAOYSA-N	221.180	-2.096	0	40	BAAB	
CC(C)NC(=O)CNC(=O)Cn1cncn1	54459275	QWJCSQDBZCINFN-UHFFFAOYSA-N	225.252	-1.081	0	40	BAAB	
C[C@]12C=C[C@@](CO)(O1)[C@H]1C(=O)NC(=O)[C@@H]12	100187897	DXIMXKNZIUAAQU-QLSQZMLOSA-N	209.201	-1.035	0	40	BAAB	
CCOC(=O)[C@H]1NC(=O)[C@H](C)NC1=O	1590252	XBGRHEOUJFLHJT-WHFBIAKZSA-N	200.194	-1.447	0	40	BAAB	
C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O	2522559	PYTZFYUXZZHOAD-WHFBIAKZSA-N	217.225	-1.961	0	40	BAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4403107	DRDSDQVQSRICML-ACQOQSQZSA-N	242.224	-4.864	0	40	BAAB	in-man
CN1C(=S)N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]21	5599976	DSZZRCDSQSMUQH-ZYNSJIGGSA-N	234.277	-2.386	0	40	BAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)n1	5758597	NVZFZMCNALTPBY-IHBLQFBFSA-N	245.210	-1.586	0	40	BAAB	
O=C1NC(=O)N(CCCN2CCOCC2)C1=O	37393652	JWDKFGULYNGENK-UHFFFAOYSA-N	241.247	-1.213	0	40	BAAB	in-vitro
CNCC(=O)N1CCN(C)C[C@H]1CN	97019717	OIXYNLDBRIZYGL-MRVPVSSYSA-N	200.286	-1.693	0	40	BAAB	
O=CNC(=S)N[C@H]1CCS(=O)(=O)C1	217420355	ZZTXCDYYBFBXFO-YFKPBYRVSA-N	222.291	-1.206	0	40	BAAB	
Nc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	3871100	OZMVAFPILSPXRM-ACZMJKKPSA-N	243.219	-2.241	0	40	BAAB	
CO[C@H]1O[C@H](CO)[C@@H](N(C)C(C)=O)[C@H]1O	4994676	IYHNPXMPHOUJTN-BGZDPUMWSA-N	219.237	-1.442	0	40	BAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](NC(N)=O)[C@H]1O	5181594	MPXIOLSRLRHBPN-SLPGGIOYSA-N	206.198	-2.252	0	40	BAAB	
Cc1n[nH]c(-n2[nH]c(=O)ccc2=O)nc1=O	6506349	IXFILUATYOVNAT-UHFFFAOYSA-N	221.176	-1.687	0	40	BAAB	
CC[C@H](CO)NC(=O)C(=O)NCCOC	8078502	FWQKROGBIYKIIL-SSDOTTSWSA-N	218.253	-1.364	0	40	BAAB	
Cn1c(N2CCNCC2)cc(=O)n(C)c1=O	21365283	XQQQZORCKOPSMV-UHFFFAOYSA-N	224.264	-1.506	0	40	BAAB	
CN1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O	1565555312	WUEZLIYYAYFWKB-SFYZADRCSA-N	249.274	-1.025	0	40	BAAB	
O[C@@]12C[C@@H]([C@H]3CO[C@@H]1O3)n1nnnc1N2	1443997	SXKHKEGNHDRJLK-OHKRPGQBSA-N	211.181	-1.527	0	40	BAAB	
CC(C)C[C@@H](NC(=O)[C@@H](N)CO)C(N)=O	3010509	QPBAPBYYHVPJOO-NKWVEPMBSA-N	217.269	-1.678	0	40	BAAB	
NC1=NC(=O)N([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CN1	5370859	LJIRBXZDQGQUOO-KCDKBNATSA-N	246.223	-3.277	0	40	BAAB	
O=[S@@](O)O[C@@H]1N[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	22059855	RJNDHIKHLAMWHE-RUTHBDMASA-N	243.237	-3.487	0	40	BAAB	in-vitro
COC(=O)[C@@H](O)S[C@@H](O)C(=O)OC	44563585	NGBLTEQMHBMVEJ-OLQVQODUSA-N	210.207	-1.298	0	40	BAAB	
N[C@@H](C(=O)O)[C@@](N)(CC(=O)O)C(=O)O	19366734	LOOXCFGXUBKZII-DZSWIPIPSA-N	206.154	-2.345	0	40	BAAB	
CCOC(=O)NCC(=O)N[C@H](C)C(N)=O	42400611	JZNQTEASQAKHAK-RXMQYKEDSA-N	217.225	-1.278	0	40	BAAB	
COCCN1C(=O)N[C@@]2(CCNC2)C1=O	96515972	AQSSGRSUYKGVSL-SECBINFHSA-N	213.237	-1.083	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H]1NCCS1	247723557	AWVZVRNVQCAWAJ-YTLHQDLWSA-N	209.267	-2.276	0	40	BAAB	
CC(=O)N1CCN[C@H](C(=O)N2CCOCC2)C1	2037835055	UOLJPAMTWRJKAM-JTQLQIEISA-N	241.291	-1.335	0	40	BAAB	
O=[N+]([O-])N1c2nonc2N([N+](=O)[O-])[C@@H](O)[C@@H]1O	9307787	QPLCHHFGZQKMSB-IMJSIDKUSA-N	248.111	-2.284	0	40	BAAB	
C[C@H]1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)NN1	96306693	WDGOTMHXGBFXJR-BYPYZUCNSA-N	236.235	-1.258	0	40	BAAB	
O=C1N[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O1	4611597	OGXZKGPIPOPCFT-FQJSGBEDSA-N	205.166	-2.466	0	40	BAAB	
N[C@H]1[C@H]([C@H]2CCCO2)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	257316292	VEZCNUSZLMTAPQ-NQNJCDOLSA-N	233.264	-2.434	0	40	BAAB	
Nc1nc(OC[C@@H](O)CO)c2n[nH]nc2n1	3855427	CYOXVQQCSMVVJH-VKHMYHEASA-N	226.196	-1.938	0	40	BAAB	
OC[C@@H](O)[C@@H]1OCO[C@@H]2COCO[C@@H]12	4803180	ZETRRLXIWUWLGU-OOJXKGFFSA-N	206.194	-1.546	0	40	BAAB	
O=[S@@](O)O[C@H]1CS(=O)(=O)C[C@@H]1O	5382687	QYODKVAOERBGKD-IMJSIDKUSA-N	216.236	-1.702	0	40	BAAB	
COCCN1C[C@H](C(=O)OC)C(=O)C1=O	15414345	PVQQKHJMSJCMSB-LURJTMIESA-N	215.205	-1.167	0	40	BAAB	
O=c1[nH]c(=O)n(CCO)c2nsnc12	1470790	XSCVJZLVVCVQDH-UHFFFAOYSA-N	214.206	-1.466	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H]1NCCS1	247723553	AWVZVRNVQCAWAJ-AXMZGBSTSA-N	209.267	-2.276	0	40	BAAB	
O=C(O)C(C(=O)O)C1CS(=O)(=O)C1	256055057	YYHGLTMUNALGIO-UHFFFAOYSA-N	208.191	-1.184	0	40	BAAB	
C[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)O	1731784	XAEWTDMGFGHWFK-IUYQGCFVSA-N	204.182	-1.622	0	40	BAAB	endogenous,in-man
C=C(NC(=O)CNC(=O)CN)C(=O)O	1737816	VTRFANWKWLOXFX-UHFFFAOYSA-N	201.182	-2.224	0	40	BAAB	
CC[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O	4793240	BSZFUFJEQWHURV-ACZMJKKPSA-N	237.277	-1.403	0	40	BAAB	
CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CCO	6169445	LMUWWJFJROSJIL-WDSKDSINSA-N	214.225	-1.347	0	40	BAAB	
Cn1nnc2c(=O)n(CC(N)=O)cnc21	13531111	CELAPZMZQKEKMB-UHFFFAOYSA-N	208.181	-1.990	0	40	BAAB	
CN1CCN(C(=O)CO)C[C@H]1C(N)=O	257342459	ZORZJMVTOXPEIM-LURJTMIESA-N	201.226	-2.393	0	40	BAAB	
Cc1cnc([C@H](O)[C@@H](O)[C@H](O)CO)cn1	33832785	ZHCOCLGEHTXBQU-VGMNWLOBSA-N	214.221	-1.467	0	40	BAAB	
N[C@@H]1C[C@H](n2cc(F)c(O)nc2=O)[C@H](O)[C@@H]1O	257288122	PSYAYNPGJCXMRH-UCROKIRRSA-N	245.210	-1.918	0	40	BAAB	
C[C@@]1(O)Nc2nc3[nH]cnc3c(=O)n2[C@@H]1O	5386407	MBBIRPAHCWAGOA-SVRRBLITSA-N	223.192	-1.256	0	40	BAAB	
COCCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	26421466	ATQRCTHKAONKAH-UHFFFAOYSA-N	241.247	-1.115	0	40	BAAB	
CC(C)(CN)C(=O)NC1CS(=O)(=O)C1	307541186	XHQMTIDLBRBKBV-UHFFFAOYSA-N	220.294	-1.116	0	40	BAAB	
CC(C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12501222	BPHPUYQFMNQIOC-HXLXBVJFSA-N	238.305	-1.072	0	40	BAAB	in-vitro
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O	5392897	DTGVOXMKTYPSSO-NVMQTXNBSA-N	237.219	-1.341	0	40	BAAB	biogenic,in-vitro
O=C(O)CNC(=O)c1c[nH]c(=O)[nH]c1=O	20244589	HNEYLBPIDFRPFM-UHFFFAOYSA-N	213.149	-2.122	0	40	BAAB	in-vitro
O=C1CN(Cc2nnnn2C2CC2)CCN1	29973022	ZAKLEEBRZPKVRX-UHFFFAOYSA-N	222.252	-1.060	0	40	BAAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCO	35201290	JBYUWPJJNPSSSL-UHFFFAOYSA-N	227.220	-1.965	0	40	BAAB	
O=CNC(=S)N[C@@H]1CCS(=O)(=O)C1	217420278	ZZTXCDYYBFBXFO-RXMQYKEDSA-N	222.291	-1.206	0	40	BAAB	
OC[C@H](O)C(O)(O)[C@H](O)[C@@H]1NCCS1	408722649	AMNMSYVFTZKENQ-KVQBGUIXSA-N	225.266	-2.956	0	40	BAAB	
O=c1cnn2c(n1)O[C@@H]1[C@@H]2O[C@@H](CO)[C@H]1O	5395928	WRVHEZGAAATNQH-CDGOZMSNSA-N	227.176	-2.350	0	40	BAAB	
CN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1	55174765	MVWXIVJCYDIFAA-UHFFFAOYSA-N	227.224	-1.722	0	40	BAAB	
O=C(O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4008781	TWHIGVSBJZXTDM-IUYQGCFVSA-N	200.154	-1.939	0	40	BAAB	
O=C(O)C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4530777	BZZCQGGHDQIPST-XFRJFKNBSA-N	208.166	-2.739	0	40	BAAB	
CN(C)N(CCC(N)=O)CCC(N)=O	19168542	CONCHIKNGRQVCN-UHFFFAOYSA-N	202.258	-1.484	0	40	BAAB	
CNC(NC)C(=N)NCCC[C@H](N)C(=O)O	675038108	HCASFCGLRLJASN-LURJTMIESA-N	231.300	-1.490	0	40	BAAB	
CCn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21	1648246	QNOMKPPKXCFWOI-UHFFFAOYSA-N	238.247	-1.243	0	40	BAAB	
NC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	4718901	DCWKHUVWCUFCFS-AIECOIEWSA-N	222.197	-3.545	0	40	BAAB	biogenic
C[C@@]1(C(=O)O)O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	88466000	LCUVNMXNGSEBHT-MCPXVRLYSA-N	208.166	-2.739	0	40	BAAB	
O=P(O)(O)OC[C@H](O)[C@H](O)[C@@H]1C=NC=N1	238689576	SIVIZMCKQNFBMT-HCWXCVPCSA-N	238.136	-1.701	0	40	BAAB	in-vitro
CC(=O)C[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O	390822388	RHWBODVNAKLTPO-VCQFTWBDSA-N	220.221	-1.987	0	40	BAAB	
CCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	8627075	UQRORFVVSGFNRO-QEYWKRMJSA-N	219.281	-1.454	0	40	BAAB	biogenic
O=C(CN1C(=O)CCC1=O)N1CCNCC1	19432529	LZMOTIPBJOOGBC-UHFFFAOYSA-N	225.248	-1.433	0	40	BAAB	in-vitro
Cn1cc(C(=O)N[C@@H]2CCC(=O)NC2=O)nn1	82258802	OBGPXTFGVJQXNF-RXMQYKEDSA-N	237.219	-1.650	0	40	BAAB	
NC(=O)C[C@H](NC(=O)COCCO)C(=O)O	381022382	WTUGNQONKDTMTR-YFKPBYRVSA-N	234.208	-2.560	0	40	BAAB	
C[C@@H](O)[C@@H](O)[C@@H]1CNc2[nH]c(N)nc(=O)c2N1	4228258	FNKQXYHWGSIFBK-ALEPSDHESA-N	241.251	-1.700	0	40	BAAB	endogenous,fda
CCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4533050	PTMDVIWNBICQSM-XUTVFYLZSA-N	237.252	-3.052	0	40	BAAB	
COC(=O)[C@@H]1OCO[C@@H]2[C@H](CO)OCO[C@@H]12	5063376	KKDYZKUSFKSGCK-LXGUWJNJSA-N	234.204	-1.365	0	40	BAAB	
Cc1nnc(SCC(N)=O)n(N)c1=O	8401120	WWGOUVNJGYZTDJ-UHFFFAOYSA-N	215.238	-1.762	0	40	BAAB	
C[C@@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)O	1576026	IRJWAYCXIYUHQE-UHNVWZDZSA-N	233.224	-2.989	0	40	BAAB	
CC(C)[C@H](NC=O)C(=O)NCC(=O)O	2556596	BYRXIJLJOQPLOG-ZETCQYMHSA-N	202.210	-1.042	0	40	BAAB	
O=P(O)(O)OC[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	2562340	XYTKBMAMGDBXPU-BXKVDMCESA-N	244.136	-2.423	0	40	BAAB	in-vitro
Cc1nc2c(=O)[nH]c(=O)n(C)c2[nH]c1=O	16958222	FBEPFGKUHGVRNU-UHFFFAOYSA-N	208.177	-1.381	0	40	BAAB	
C[C@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	18036401	LNXRKRFGNHXANN-BBIVZNJYSA-N	237.219	-1.291	0	40	BAAB	endogenous,in-man
COCCO[C@@H](C)C(=O)[C@H](O)S(=O)(=O)O	1758500	ANSCAGKCMVALIV-CAHLUQPWSA-N	242.249	-1.187	0	40	BAAB	
O=c1[nH]c(=O)c2nn3nnnc3nc2[nH]1	6445046	RMVDAEXLHQUNIZ-UHFFFAOYSA-N	206.125	-2.556	0	40	BAAB	
N[C@H]1CCCN(CC(=O)NCCO)C1=O	225597929	ZSJYAJKQORLACS-ZETCQYMHSA-N	215.253	-1.955	0	40	BAAB	
O=C1O[C@H](c2ccccc2)C(O)(O)C1(O)O	4114168	FOCLNZOXVIYMFO-SSDOTTSWSA-N	226.184	-1.354	0	40	BAAB	
Cn1cncc1C[C@@H](NC(=O)CCN)C(=O)O	13366235	MYYIAHXIVFADCU-MRVPVSSYSA-N	240.263	-1.119	0	40	BAAB	biogenic
O=CN1CCN(CC(=O)N2CCOCC2)CC1	36043373	FSUKATATKNNKPJ-UHFFFAOYSA-N	241.291	-1.381	0	40	BAAB	
O=C1[C@H]2C[C@H](O)CN2C(=O)[C@@H]2C[C@H](O)CN12	309549659	KQGWDKDNHSCHDL-DKXJUACHSA-N	226.232	-2.076	0	40	BAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](NC(N)=O)[C@@H]1O	5181598	MPXIOLSRLRHBPN-BGPJRJDNSA-N	206.198	-2.252	0	40	BAAB	
O=C1C[C@H](NC(=O)c2ccc[nH]c2=O)CN1	75158210	JJAQPQKDUGGYRA-LURJTMIESA-N	221.216	-1.007	0	40	BAAB	
COCCOCC(=O)N[C@H]1CCC(=O)NC1=O	89754175	YLYDKTCXGRCQIJ-ZETCQYMHSA-N	244.247	-1.429	0	40	BAAB	
O=c1[nH]nc([C@H](O)[C@@H](O)[C@@H](O)CO)c(=O)[nH]1	16136251	IRHVDTOBGAGTEF-SMYKQSBYSA-N	233.180	-3.794	0	40	BAAB	
COC(=O)CN1CC(C(=O)OC)=C(O)C1=O	35170737	VSFFRCBZPUVWEI-UHFFFAOYSA-N	229.188	-1.013	0	40	BAAB	
NC(=O)[C@@H]1CN(c2ccc3nnnn3n2)CCN1	14141031	CSYMQTWNAHFBLN-LURJTMIESA-N	248.250	-2.217	0	40	BAAB	
O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1	40486894	ONPXCLZMBSJLSP-PRJMDXOYSA-N	228.248	-1.215	0	40	BAAB	endogenous,in-vitro
CS(=O)(=O)NC(=O)Cn1ccccc1=O	42278892	AEDQAIQTCYANNU-UHFFFAOYSA-N	230.245	-1.076	0	40	BAAB	
CN1CCN(C)C1NC1N(C)CCN1C	91252717	GYFZOTCFAHRXPI-UHFFFAOYSA-N	213.329	-1.102	0	40	BAAB	
CO[C@H]1[C@H](O)[C@H](O)[C@H](CO)OC1(OC)OC	3851429	GWQWTDUJMUVTGJ-OSMVPFSASA-N	238.236	-1.939	0	40	BAAB	
O=C(O)[C@@H]1OCO[C@@H]2[C@H](CO)OCO[C@@H]12	4403778	BTGUTYBGUMWGBV-BDVNFPICSA-N	220.177	-1.454	0	40	BAAB	
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	34370883	KWMLJOLKUYYJFJ-MDMQIMBFSA-N	226.181	-4.132	0	40	BAAB	
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	80570593	ZWAOHEXOSAUJHY-FHTXDIHVSA-N	246.194	-1.685	0	40	BAAB	biogenic,in-vitro
COC(=O)N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	222354342	GNDHNWBTSVWTAA-OMMKOOBNSA-N	207.182	-2.219	0	40	BAAB	
OC[C@H]1C[C@@H](NC2CCOCC2)[C@H](O)[C@@H]1O	225503081	YLMYYIWAVZBXQC-WKJUBOCMSA-N	231.292	-1.142	0	40	BAAB	biogenic,in-vitro
O=c1cc(O)cnn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	6494947	PZGDFRVEIQKOKB-DHJWIAQBSA-N	244.203	-2.440	0	40	BAAB	
OC[C@H]1O[C@](O)(CN2CCOCC2)[C@@H](O)[C@@H]1O	25721649	WEFIJUJCAJBJLB-DOLQZWNJSA-N	249.263	-2.880	0	40	BAAB	
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1n1cnnc1	36118986	FUZVBSJTMVLHGW-SOSBWXJGSA-N	232.199	-1.148	0	40	BAAB	
COCCNCC(=O)N1CCNC(=O)C1(C)C	92510173	FBZCTKLDTDQHOU-UHFFFAOYSA-N	243.307	-1.041	0	40	BAAB	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	38247219	ZEVOCXOZYFLVKN-XGQMLPDNSA-N	235.236	-2.424	0	40	BAAB	biogenic
N[C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1N	94986254	WUMASPLSIOTVFH-DDHWAKIPSA-N	232.192	-2.560	0	40	BAAB	
Nc1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	105455193	OZQDLJNDRVBCST-VYNVVFCLSA-N	244.207	-3.168	0	40	BAAB	
OC[C@@H]1B2BBBBBBBB[C@]1(CO)B2	216520574	FJMPBFUDHRWXON-IUYQGCFVSA-N	204.290	-6.694	0	40	BAAB	
O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	1532546	KTVPXOYAKDPRHY-FCAWWPLPSA-N	230.109	-2.465	0	40	BAAB	endogenous,in-man
O=c1cnn2c(n1)O[C@@H]1[C@H](O)[C@H](CO)O[C@H]12	5395930	WRVHEZGAAATNQH-UISOVIGQSA-N	227.176	-2.350	0	40	BAAB	
O=C1N[C@H]2[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2O	5908902	WTSGZAWZHDZUPT-UKFBFLRUSA-N	205.166	-2.466	0	40	BAAB	
CN1C(=O)N(C)[C@@H](NC(N)=O)[C@H]1NC(N)=O	13509835	IJYVJWCIRNATST-ZXZARUISSA-N	230.228	-2.028	0	40	BAAB	
OC[C@@H](O)[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4403101	BIYJBQHXBNFTFX-QRPGVBHQSA-N	240.208	-4.500	0	40	BAAB	
COC(=O)[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	4429951	HFOLHICPKDKWCZ-WYWMIBKRSA-N	208.166	-3.039	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1NC(C)=O	4887003	HQEWNHTWZBVBMG-XAMCCFCMSA-N	205.210	-1.784	0	40	BAAB	
Cn1c(=O)c2c(=O)c3nc[nH]c3[nH]c2n(C)c1=O	5126685	WLPIWAZJHDUPCX-UHFFFAOYSA-N	247.214	-1.198	0	40	BAAB	biogenic
COC(=O)N[C@H]1CS(=O)(=O)C[C@H]1O	5675137	DYHKMSXIXWXLOU-CRCLSJGQSA-N	209.223	-1.500	0	40	BAAB	
Cn1c(=O)c2[nH]c(=O)c(=O)[nH]c2n(C)c1=O	16943074	YAPQSPLVRCMXQT-UHFFFAOYSA-N	224.176	-2.386	0	40	BAAB	
COCCNC(=O)CN1CCN(C)CC1	22585655	LMYZPNIJIWCSJK-UHFFFAOYSA-N	215.297	-1.004	0	40	BAAB	
O=C1NC(=O)C(O)(Cc2ccccn2)C(=O)N1	1706747	AVCKKGDHUCWQCY-UHFFFAOYSA-N	235.199	-1.279	0	40	BAAB	
NC(=O)C(C(N)=O)[C@@H]1CCS(=O)(=O)C1	4017414	CDFRCKQCUOMKER-SCSAIBSYSA-N	220.250	-1.992	0	40	BAAB	
CN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	5248217	CQNURDHAKYZOEM-RFZPGFLSSA-N	206.292	-1.028	0	40	BAAB	
CC1(C)O[C@@H]([C@H](O)CO)[C@@H]([C@H](O)CO)O1	18143032	YCOMFYACDCWMMD-XUTVFYLZSA-N	222.237	-1.787	0	40	BAAB	
O=C(CO)NCCCN1CCOCC1	20356128	PQWVLQIBYAKQMR-UHFFFAOYSA-N	202.254	-1.183	0	40	BAAB	
CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CNCCO1	104145239	SOSKGICXCPZWPH-RKDXNWHRSA-N	241.291	-1.288	0	40	BAAB	
CNC(=O)C1=NN(CC(=O)O)C(=O)CC1	96515995	SBXRAIRDMQMOAY-UHFFFAOYSA-N	213.193	-1.205	0	40	BAAB	
Cc1cn([C@H]2CNC[C@@H](CO)O2)c(=O)[nH]c1=O	137233994	QRILCWUZCLCFKS-JGVFFNPUSA-N	241.247	-1.676	0	40	BAAB	in-vitro
CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O	2568071	CKHWEVXPLJBEOZ-VQVTYTSYSA-N	218.253	-1.080	0	40	BAAB	endogenous,in-man
C[C@@](O)(COCCO)S(=O)(=O)O	3040308	HTSUSMNJTHWPQP-YFKPBYRVSA-N	200.212	-1.408	0	40	BAAB	
O=c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4342824	WYXSYVWAUAUWLD-CDGOZMSNSA-N	245.191	-3.457	0	40	BAAB	in-vitro
CCn1nnnc1SCC(=O)NC(N)=O	9836474	AFEZDQLMOFTDGU-UHFFFAOYSA-N	230.253	-1.020	0	40	BAAB	
O=C1NC(=O)C2(CC(C(=O)O)(C(=O)O)C2)N1	26441795	PZPSJSUZQPHURY-UHFFFAOYSA-N	228.160	-1.486	0	40	BAAB	
CN(C)S(=O)(=O)N(CCO)CCO	40751853	YKEUCYVYHXKSJH-UHFFFAOYSA-N	212.271	-1.921	0	40	BAAB	
C[C@]1(O)[C@H](CO)O[C@H](O)[C@](C)(O)[C@]1(C)O	12358834	GPTAERRRMVIOFP-VCQFTWBDSA-N	222.237	-2.051	0	40	BAAB	
CCOC(=O)NCC(=O)N[C@@H](C)C(N)=O	42400608	JZNQTEASQAKHAK-YFKPBYRVSA-N	217.225	-1.278	0	40	BAAB	
C[C@@H](NC(=O)[C@H]1CNC(=O)N1)c1nncn1C	89913908	ABEIXTGQPSILFH-PHDIDXHHSA-N	238.251	-1.326	0	40	BAAB	
O=CNCCN[C@H]1CS(=O)(=O)C[C@@H]1O	217404465	BPWPVDPDCIDTFZ-BQBZGAKWSA-N	222.266	-2.520	0	40	BAAB	
CN1CCN(c2c[nH]c(=O)[nH]c2=O)CC1	216970	RMNDGXXTTCVLEK-UHFFFAOYSA-N	210.237	-1.185	0	40	BAAB	
CC(C)C[C@H](NC(=O)[C@H](N)CO)C(N)=O	2566806	QPBAPBYYHVPJOO-RQJHMYQMSA-N	217.269	-1.678	0	40	BAAB	
O=C1C[C@H](N2CCN(CCO)CC2)C(=O)N1	106385955	QVJSWGYNSBZMCD-QMMMGPOBSA-N	227.264	-1.989	0	40	BAAB	
CCO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O	5339399	UOWLOTKIGOXMSB-PZJMJUOOSA-N	238.236	-2.816	0	40	BAAB	
CS(=O)(=O)N1CCN(CC(=O)O)CC1	8699056	ASTVJVUMCHLFHE-UHFFFAOYSA-N	222.266	-1.352	0	40	BAAB	in-vitro
O=C1NC(=O)C2(CCS(=O)(=O)CC2)N1	49732560	JVWBXSSEPJUHCK-UHFFFAOYSA-N	218.234	-1.227	0	40	BAAB	in-vitro
NCCNC(=O)CCn1cnc2c(N)ncnc21	3852580	RDDQGYUAZFLPQS-UHFFFAOYSA-N	249.278	-1.127	0	40	BAAB	biogenic
C[C@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)O	4533520	FRJIAZKQGSCKPQ-CAHLUQPWSA-N	226.236	-1.131	0	40	BAAB	endogenous,in-man
C[C@@]12C=C[C@](CO)(O1)[C@H]1C(=O)NC(=O)[C@@H]12	100187902	DXIMXKNZIUAAQU-FNIZFGCXSA-N	209.201	-1.035	0	40	BAAB	
O=C1OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	5045595	MIENLRXEHUAIDH-GNFDWLABSA-N	208.166	-3.652	0	40	BAAB	
Cn1c(CN2CCOCC2)cc(=O)n(C)c1=O	24032542	VIYLWCSFLYTTTB-UHFFFAOYSA-N	239.275	-1.084	0	40	BAAB	
O=CN(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1	217402931	CXMPMCVVUBMCJM-YUMQZZPRSA-N	237.277	-2.015	0	40	BAAB	
O=C(O)C(S(=O)(=O)O)S(=O)(=O)O	5368832	CRSOHRGWJHCOCT-UHFFFAOYSA-N	220.180	-1.827	0	40	BAAB	
N1=C(c2nnn[nH]2)NNC(c2nnn[nH]2)=N1	31750813	MOOHCOWINFFKMM-UHFFFAOYSA-N	220.160	-3.071	0	40	BAAB	in-vitro
CC1(C)[C@@]2(C(=O)O)C(=O)NC(=O)[C@]12C(N)=O	100502669	FJJPAGDVUGOLKL-BDAKNGLRSA-N	226.188	-1.775	0	40	BAAB	
O=c1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	13519035	QVHBBRWEQLPGLD-KVQBGUIXSA-N	229.192	-2.428	0	40	BAAB	
O=c1[nH]c(=O)n(C[C@@H](O)CO)cc1Cl	15107681	PJXVIDXHFQOJKZ-SCSAIBSYSA-N	220.612	-1.457	0	40	BAAB	
C[C@@H]1OC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1	104853550	VZPBLPQAMPVTFO-CEWDUOPYSA-N	206.194	-1.813	0	40	BAAB	
O=CN(C[C@@H](O)CO)[C@H]1CCS(=O)(=O)C1	217403001	CXMPMCVVUBMCJM-JGVFFNPUSA-N	237.277	-2.015	0	40	BAAB	
OC[C@H](O)C(O)(O)[C@H](O)[C@H]1NCCS1	408722647	AMNMSYVFTZKENQ-JKUQZMGJSA-N	225.266	-2.956	0	40	BAAB	
Cn1nnnc1SC[C@@H](O)COCCO	5669996	XPIDYFLKFKVFNU-LURJTMIESA-N	234.281	-1.328	0	40	BAAB	
NC1CCN(S(=O)(=O)N2CCOCC2)CC1	20254492	XYSKGGIRUYMGEO-UHFFFAOYSA-N	249.336	-1.014	0	40	BAAB	in-vitro
NC(=O)C1CN(S(=O)(=O)C2CC2)C1	70838822	CHQJJMCQNMLRST-UHFFFAOYSA-N	204.251	-1.104	0	40	BAAB	
CNC(=O)[C@@]1(C)CN(C(=O)CN(C)C)CCO1	257230778	GDXLGBACOHHADP-LLVKDONJSA-N	243.307	-1.089	0	40	BAAB	
O=c1ccn([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4127126	CYFJUPFBCYRZFA-CCXZUQQUSA-N	244.203	-2.852	0	40	BAAB	
O=C(O)[C@H](CO)N[C@@H]1CCS(=O)(=O)C1	4792689	KGUCYQIJUNRGFV-RITPCOANSA-N	223.250	-1.791	0	40	BAAB	
NC(=O)c1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)no1	5502193	KMTAEEIPQWZBQV-MGCNEYSASA-N	245.191	-2.678	0	40	BAAB	
O=S1(=O)C[C@@H](N(CCO)CCO)[C@@H](O)C1	4226944	YUMQEABTFARNAP-SFYZADRCSA-N	239.293	-2.569	0	40	BAAB	
CCCn1nnc(N2C[C@H](C(N)=O)CC2=O)n1	45887982	VBXBWLBVSVSXDT-ZCFIWIBFSA-N	238.251	-1.079	0	40	BAAB	
COC(=O)c1cn([C@@H]2COC[C@@H]2O)nn1	238857041	XVKRKAHAGSIFFG-RQJHMYQMSA-N	213.193	-1.003	0	40	BAAB	
NC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	4718899	DCWKHUVWCUFCFS-FPRJBGLDSA-N	222.197	-3.545	0	40	BAAB	biogenic
O=C1N[C@H](O)CCN1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4995007	UCKYOOZPSJFJIZ-SLBCVNJHSA-N	248.235	-2.841	0	40	BAAB	
O=[N+]([O-])OC[C@H](O)[C@@H](O)CO[N+](=O)[O-]	5158609	UZNJAWZXHHGSAB-IMJSIDKUSA-N	212.114	-1.875	0	40	BAAB	
Cn1ncc(C(=O)O)c1C(=O)NCC(=O)O	12397349	MAECOIXEDORRRS-UHFFFAOYSA-N	227.176	-1.067	0	40	BAAB	
COC(=O)C(O)(CC(=O)O)CC(=O)O	3861629	HCVBQXINVUFVCE-UHFFFAOYSA-N	206.150	-1.160	0	40	BAAB	biogenic,in-vitro
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	4095790	HAIWUXASLYEWLM-BNWJMWRWSA-N	210.182	-3.859	0	40	BAAB	in-vitro
CC(C)(N)C(=O)NC1CS(=O)(=O)C1	307404756	CEYGCSNLEVBMMA-UHFFFAOYSA-N	206.267	-1.363	0	40	BAAB	
O=C1[C@@H]2C[C@H](O)CN2C(=O)[C@@H]2C[C@H](O)CN12	309549660	KQGWDKDNHSCHDL-XAMCCFCMSA-N	226.232	-2.076	0	40	BAAB	
CS(=O)(=O)CC[C@H]1NC(=O)NC1=O	4218921	ZJPWDHCJZZYZNS-SCSAIBSYSA-N	206.223	-1.371	0	40	BAAB	in-vitro
OC[C@@H](O)[C@H]1OCO[C@H]([C@H](O)CO)C1O	4403243	ZQQVXOCXYXTYRF-SJNFNFGESA-N	224.209	-3.205	0	40	BAAB	
Nc1cc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cn1	5082137	MCZZSXJFGWDUTO-JHEQGTHGSA-N	227.220	-1.534	0	40	BAAB	
NC(=O)C(NC(=O)NCc1ccco1)C(N)=O	29318555	VWZCIFZBKUZLPG-UHFFFAOYSA-N	240.219	-1.582	0	40	BAAB	
CCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	36533584	UQRORFVVSGFNRO-RGOKHQFPSA-N	219.281	-1.454	0	40	BAAB	
O=S1(=O)C[C@@H]2NNC(=S)N[C@H]2C1	40168068	HGHVADAFRGHPRE-IMJSIDKUSA-N	207.280	-1.866	0	40	BAAB	
CC(=O)N1CCN(C)[C@H](C(=O)N(C)CCO)C1	257234233	GSRYJBUNJQEFAH-JTQLQIEISA-N	243.307	-1.400	0	40	BAAB	
NC1=N[C@@H]2[C@@H](N=CN2COCCO)C(=O)N1	3956917	NUOLWRYRDZGNKO-RITPCOANSA-N	227.224	-2.564	0	40	BAAB	
O=C1N[C@@H](O)CCN1[C@H]1C[C@H](O)[C@H](CO)O1	5567021	RSRNLJYSWSSQMW-DKXJUACHSA-N	232.236	-1.812	0	40	BAAB	
COC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)OC	15249261	WIUSDQLMESEGMW-FBXFSONDSA-N	238.192	-3.224	0	40	BAAB	
Cc1cnc(C(=O)NC(C(N)=O)C(N)=O)cn1	22877576	AUQOBNLDTZWRCH-UHFFFAOYSA-N	237.219	-2.146	0	40	BAAB	
CO[C@@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O	203727805	YEEFEWNECFNTEE-DMHSOCPYSA-N	208.210	-1.913	0	40	BAAB	
N=C1N[C@]2(O)C(=O)c3ccccc3[C@]2(O)N1	5528343	ORNGAPCYHMNNOC-ZJUUUORDSA-N	219.200	-1.156	0	40	BAAB	
O=C(O)Cn1nnc2c(O)nnc(O)c21	16958839	ZUOKLOCDYXYKER-UHFFFAOYSA-N	211.137	-1.283	0	40	BAAB	
Cn1c(=O)[nH]c2c(c1=O)CC[C@@H]2NCCO	41105085	SAZXUNZJKXVCLT-ZETCQYMHSA-N	225.248	-1.357	0	40	BAAB	
COC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC	4831424	PCFSZBHNMOUVLB-JAJWTYFOSA-N	208.210	-1.913	0	40	BAAB	
CS[C@]1(NCCN(C)C)NN=CC(=O)N1	19794148	MJLUGNHOJCUFOY-QMMMGPOBSA-N	231.325	-1.183	0	40	BAAB	
O=C(O)[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])C(=O)O	31350403	YIHNLKXIMXGECA-JCYAYHJZSA-N	240.080	-1.691	0	40	BAAB	
Nc1ncn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)n1	8627921	XAUDJQYHKZQPEU-HCWXCVPCSA-N	228.208	-2.139	0	40	BAAB	
CNC(=O)[C@@H](C)NC(=O)CNC(=O)C1CC1	48748328	CPRCBFYOVBSHGZ-ZCFIWIBFSA-N	227.264	-1.237	0	40	BAAB	
O=c1[nH]cccc1S(=O)(=O)N1CCNCC1	96516507	BTCAMRYJUCGWMP-UHFFFAOYSA-N	243.288	-1.031	0	40	BAAB	
Nc1ccn([C@H]2OC(CO)=C[C@H]2O)c(=O)n1	202930539	VQMYKNBUURJYAP-SVRRBLITSA-N	225.204	-1.409	0	40	BAAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4521296	KWMLJOLKUYYJFJ-URLGYRAOSA-N	226.181	-4.132	0	40	BAAB	
C[C@@H](N)C(=O)NCCNC(=O)[C@@H](C)N	8655600	QBXMDFSILOGUPI-PHDIDXHHSA-N	202.258	-2.087	0	40	BAAB	
O=S(=O)(O)[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	247868249	PLICPKOWHZITQE-RXRWUWDJSA-N	243.237	-3.753	0	40	BAAB	
Nc1cc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cn1	1709546	CZXSXWCDGILMHI-WNXOTJQBSA-N	243.219	-2.563	0	40	BAAB	
Nc1ncnc2c1ncn2C[C@H](N)C(=O)O	2083239	ZNLYVNWXRJEZDN-BYPYZUCNSA-N	222.208	-1.180	0	40	BAAB	biogenic
CS(=O)(=O)c1n[nH]c(N[N+](=O)[O-])n1	5045635	YALWHFPDJRKEDU-UHFFFAOYSA-N	207.171	-1.188	0	40	BAAB	
OC([C@H]1OCOC[C@H]1O)[C@@H]1OCOC[C@@H]1O	18067619	PAWRQYAKFMEQEL-PLYOZDKDSA-N	236.220	-2.185	0	40	BAAB	
CC[C@@H](CO)NC(=O)C(=O)NCCOC	7073644	FWQKROGBIYKIIL-ZETCQYMHSA-N	218.253	-1.364	0	40	BAAB	
Cn1c(=O)c2[nH]c(C(=O)O)nc2n(C)c1=O	8581213	CUADZKWWQWDTQE-UHFFFAOYSA-N	224.176	-1.342	0	40	BAAB	
O=C(O)[C@H]1[C@@H]2O[C@@H]([C@@H]3O[C@@H]32)[C@@H]1C(=O)O	18060935	FMRCEJUVGXALMV-WZWPATEWSA-N	200.146	-1.064	0	40	BAAB	
Cn1nccc1C(=O)N[C@@H]1CCC(=O)NC1=O	82267630	LWDVYNIICMKCBN-ZCFIWIBFSA-N	236.231	-1.045	0	40	BAAB	
N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O	1534639843	KSZJZHDYYMELGC-UIAUGNHASA-N	212.209	-1.738	0	40	BAAB	
O=C1N[C@H](O)CCN1[C@@H]1C[C@H](O)[C@H](CO)O1	5567018	RSRNLJYSWSSQMW-HSNKUXOKSA-N	232.236	-1.812	0	40	BAAB	
COC(=O)/C=c1/[nH]c2nnc(C)n2c1=O	100417967	DKNTWYUVRKVLGB-HWKANZROSA-N	208.177	-1.602	0	40	BAAB	
CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CC(=O)O	356435	PPMXHIAQRHEMAT-WDSKDSINSA-N	228.208	-1.254	0	40	BAAB	
CO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O	4353165	GJUAFBSAJCBGRU-QDJMVLKXSA-N	224.209	-3.206	0	40	BAAB	
O=c1[nH]c(=O)n(CN2CCCCC2)c(=O)[nH]1	5375697	HZUSJDWESKCXED-UHFFFAOYSA-N	226.236	-1.332	0	40	BAAB	
NN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	6759620	SVUQNTHURGOLHI-DMTCNVIQSA-N	207.280	-1.784	0	40	BAAB	
CN(C)CCN[C@H]1CS(=O)(=O)C[C@@H]1O	19789693	KPDWXLQBRUHJRD-YUMQZZPRSA-N	222.310	-1.705	0	40	BAAB	
CN1C(=O)C(=O)c2c1n(C)c(=O)n(C)c2=O	39243931	MYSIFRWPCNSHTE-UHFFFAOYSA-N	223.188	-1.757	0	40	BAAB	
O=c1cnn([C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1	102829196	JBPNKDXGFWRDOM-YIQPVQCUSA-N	245.191	-3.457	0	40	BAAB	
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C]2O)n1	1560410878	UUUBTPKXGHCUKT-TTWOZLTLSA-N	243.199	-2.468	0	40	BAAB	
O=C(NC(CO)(CO)CO)c1cccnc1	1666238	WWEDWTGXAUAFNV-UHFFFAOYSA-N	226.232	-1.473	0	40	BAAB	
COC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5339388	XKUDFQVEEJBAQZ-GKHCUFPYSA-N	240.208	-4.044	0	40	BAAB	
COC(=O)[C@@]1(F)C(=O)NC(=O)N[C@@H]1OC	1586281	CMZYDQKKDNXWKW-CLZZGJSISA-N	220.156	-1.320	0	40	BAAB	
CC[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)OC	2475926	UMSACCDTECHDOP-SCSAIBSYSA-N	228.208	-1.178	0	40	BAAB	
COC(=O)CNC(=O)CCNC(C)=O	35153877	SASHJKKSJZPXJG-UHFFFAOYSA-N	202.210	-1.198	0	40	BAAB	
CC1(C)N=c2c(ncn2CCO)=C(C(N)=O)N1	1855290	FHADFWBVXDOTQW-UHFFFAOYSA-N	237.263	-2.572	0	40	BAAB	
CN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	5248219	CQNURDHAKYZOEM-WHFBIAKZSA-N	206.292	-1.028	0	40	BAAB	
Cn1c(=O)c2c(ncn2CCCO)n(C)c1=O	15884450	QCGRMMZPZDAITA-UHFFFAOYSA-N	238.247	-1.184	0	40	BAAB	
C[C@H](O)[C@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	17860887	LNXRKRFGNHXANN-DZSWIPIPSA-N	237.219	-1.291	0	40	BAAB	endogenous,in-man
O=CN1CCN([C@H]2CCS(=O)(=O)C2)C(=O)C1	217397112	NFVGAZGMJZCOLC-QMMMGPOBSA-N	246.288	-1.526	0	40	BAAB	
Cn1c(=O)c2ncc(N)nc2n(C)c1=O	339589	TUPLIFXHFVJPEC-UHFFFAOYSA-N	207.193	-1.391	0	40	BAAB	
NC(=O)C(=CN1CC(=O)NC1=S)C(N)=O	5566552	SEDUPIQXYIUZDT-UHFFFAOYSA-N	228.233	-2.442	0	40	BAAB	
O[C@H]([C@@H]1COCO1)[C@@H]1OCO[C@@H]1[C@H]1COCO1	5600605	OJFAMWOXPOSMSR-CHHOWFRJSA-N	248.231	-1.165	0	40	BAAB	
CC1(C)[C@H](C(N)=O)C(=O)NC(=O)[C@H]1C(N)=O	1562670	SHXQWETUEFEWRK-QWWZWVQMSA-N	227.220	-2.128	0	40	BAAB	
C[C@@H](NC(=O)[C@@H](CO)NC(=O)CN)C(=O)O	1576024	IRJWAYCXIYUHQE-RFZPGFLSSA-N	233.224	-2.989	0	40	BAAB	
COC(=O)[C@](C)(O)[C@@](C)(O)C(=O)OC	6200032	DFUOCXQEKZFLHR-YUMQZZPRSA-N	206.194	-1.166	0	40	BAAB	
CC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26831208	IBONACLSSOLHFU-RZUNNTJFSA-N	221.209	-3.078	0	40	BAAB	
NCCC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)O	100004298	LPRWJQIYUVKYCW-RQJHMYQMSA-N	226.236	-1.224	0	40	BAAB	in-vitro
COC(=O)NC(=O)c1cn(C)c(=O)[nH]c1=O	481101	QUIOEEJYIDFLIS-UHFFFAOYSA-N	227.176	-1.430	0	40	BAAB	
COC(=O)[C@]12COC(=O)[C@@H]1COC2=O	1723460	BNKMNKFPGOMDNN-NVNXEXLPSA-N	200.146	-1.124	0	40	BAAB	
CN(C)CCn1c(=O)c2[nH]cnc2n(C)c1=O	485783	HROPMFHWCJGLLL-UHFFFAOYSA-N	237.263	-1.015	0	40	BAAB	biogenic
NC(=O)CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O	5368436	DPEAKMWAOWNYDV-IXROVEORSA-N	224.216	-1.366	0	40	BAAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC1CC1	30057344	SIQTXJULCJPMBV-UHFFFAOYSA-N	209.205	-1.185	0	40	BAAB	
CNC(=O)[C@H]1CN(C(=O)CO)CCN1C	257248945	JFXJNOUTMCJVMV-SSDOTTSWSA-N	215.253	-2.133	0	40	BAAB	
NC(=O)C(NC(=O)c1ccc(O)nn1)C(N)=O	22877538	ITJNFEQYVTYTFS-UHFFFAOYSA-N	239.191	-2.749	0	40	BAAB	
O=C1CNC(=O)N1[C@@H]1CCS(=O)(=O)C1	36365591	KEMVFQYQOWNWQR-RXMQYKEDSA-N	218.234	-1.275	0	40	BAAB	
CS(=O)(=O)N1CCN(C(=O)CO)CC1	36757583	OYTRXXQBCHULHH-UHFFFAOYSA-N	222.266	-1.918	0	40	BAAB	
O=C1NC(=O)[C@H]2C3C=CC([C@H]12)[C@H]1C(=O)NC(=O)[C@H]31	17141504	QTZADOOBSBOMLI-SDIAGKKTSA-N	246.222	-1.420	0	40	BAAB	
O=C(c1ccc(C(=O)C(O)O)cc1)C(O)O	72202830	JUVCXDKJAAGFQC-UHFFFAOYSA-N	226.184	-1.327	0	40	BAAB	
CC(=O)NCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1	74728114	GYJDMJAUUWEWCE-UHFFFAOYSA-N	240.219	-2.071	0	40	BAAB	
N[C@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1N	109833664	WUMASPLSIOTVFH-JSKVFSMCSA-N	232.192	-2.560	0	40	BAAB	
NC(=O)c1nc(CC(=O)N2CCOCC2)no1	40267488	FSCARGOPYYDSKI-UHFFFAOYSA-N	240.219	-1.430	0	40	BAAB	
O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1COCCO1	88375804	ZTVKBUHHVGWMDI-YUMQZZPRSA-N	245.231	-1.286	0	40	BAAB	
C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O	1529867	IMXSCCDUAFEIOE-RITPCOANSA-N	246.267	-1.234	0	40	BAAB	biogenic,in-vitro
CNC(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4021312	ZGPQIDCTNTZZOB-CJZRUXIPSA-N	236.224	-3.285	0	40	BAAB	
OC[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4726901	BGWQRWREUZVRGI-ASIBIWDJSA-N	210.182	-3.861	0	40	BAAB	in-man,metabolite
O=S(=O)(O)N1CNc2nonc2NC1	98086437	BUHDDQAVYVMXMM-UHFFFAOYSA-N	221.198	-1.073	0	40	BAAB	
CN[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257308947	TYWIMQRNVXUHAQ-FXPVBKGRSA-N	227.308	-1.080	0	40	BAAB	
CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2522563	XXDVDTMEVBYRPK-XPUUQOCRSA-N	245.279	-1.195	0	40	BAAB	endogenous,in-man
NC(=O)C(C(N)=O)[C@H]1C=CS(=O)(=O)C1	5290511	IVKHDXHLIJXBNA-BYPYZUCNSA-N	218.234	-1.869	0	40	BAAB	
CCNC(=O)CN(C)C(=O)CNC(=O)OC	49226727	LLAVUNWVQDGLNR-UHFFFAOYSA-N	231.252	-1.063	0	40	BAAB	
N[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@@H]1O	82225302	LLIPTMWIZVIUSX-PSQAKQOGSA-N	243.219	-2.886	0	40	BAAB	
O=CNCCN[C@H]1CS(=O)(=O)C[C@H]1O	217404391	BPWPVDPDCIDTFZ-NKWVEPMBSA-N	222.266	-2.520	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2CC(=O)O	4133952	ZZQQELFGEUZGIG-UHFFFAOYSA-N	239.191	-1.910	0	40	BAAB	
CCSC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4982790	KNJUGDLMHZKKIT-ULAWRXDQSA-N	226.294	-1.825	0	40	BAAB	
CCN(CC(=O)NC)S(=O)(=O)N(C)C	40091359	BKYSQYOGXYAQCX-UHFFFAOYSA-N	223.298	-1.139	0	40	BAAB	
Cc1cc(=O)n(N)c(SCC(N)=O)n1	1407251	OZMIQIBTPPOUEC-UHFFFAOYSA-N	214.250	-1.157	0	40	BAAB	
CCN(CC)[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	36730059	VSGUHCPVHLVYBW-CIQUZCHMSA-N	235.280	-1.872	0	40	BAAB	
NCCn1cc(C(=O)N2CCOCC2)nn1	84378729	NDROYHRBQOZNNM-UHFFFAOYSA-N	225.252	-1.291	0	40	BAAB	
O=S1(=O)CC(n2cc(CO)nn2)C1	256049788	BLDBLIGXLLAVHN-UHFFFAOYSA-N	203.223	-1.260	0	40	BAAB	
Cn1c(=O)c2[nH]c(CO)nc2n(C)c1=O	8581215	GHYKZCOUOKEWNN-UHFFFAOYSA-N	210.193	-1.547	0	40	BAAB	
O=C1CNCCCNCC(=O)NCCCN1	68604264	DLVUYESUZNSZGG-UHFFFAOYSA-N	228.296	-1.808	0	40	BAAB	
O=C(O)/C=C/C(=O)NC1CS(=O)(=O)C1	306816189	DHSCQKDSKKLUTE-OWOJBTEDSA-N	219.218	-1.460	0	40	BAAB	
OC[C@H](O)Cn1cnc2c(NO)ncnc21	1591018	KARSMACFCDJWPO-RXMQYKEDSA-N	225.208	-1.019	0	40	BAAB	
COC(=O)C(=CNC(N)=O)C(=O)OC	1608198	PTKRGAVEBHILFL-UHFFFAOYSA-N	202.166	-1.115	0	40	BAAB	
O=C1C(CO)(CO)CCCC1(CO)CO	1867011	FAHGHWULKDMATC-UHFFFAOYSA-N	218.249	-1.319	0	40	BAAB	
NC(=S)NN(CC(=O)O)CC(=O)O	1958509	NYYRYVYUQSPOHM-UHFFFAOYSA-N	207.211	-1.794	0	40	BAAB	
Nc1cc(=O)nc(NCCC[C@H](N)C(=O)O)[nH]1	16951295	YMJJDLGWAUEELP-YFKPBYRVSA-N	241.251	-1.044	0	40	BAAB	
O=C([C@H]1COCCN1)N1CCN(CCO)CC1	88357951	DMHUVTCOISOYJQ-SNVBAGLBSA-N	243.307	-1.889	0	40	BAAB	
COCNC(=O)NCNC(=O)NCOC	96675093	TXNMHSUZRUSFMQ-UHFFFAOYSA-N	220.229	-1.250	0	40	BAAB	
CCSC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4982788	KNJUGDLMHZKKIT-CWKFCGSDSA-N	226.294	-1.825	0	40	BAAB	
Nc1cc(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cn1	5082135	MCZZSXJFGWDUTO-ATVXKPNKSA-N	227.220	-1.534	0	40	BAAB	
CC(C)C[C@H](C(N)=O)N1CC(=O)NC(=O)C1	55107285	MKEXHWXONVDPRU-SSDOTTSWSA-N	227.264	-1.155	0	40	BAAB	
CS(=O)(=O)[C@@H](O)[C@H](O)S(C)(=O)=O	94992760	VALHRAVTHPZSFV-QWWZWVQMSA-N	218.252	-2.288	0	40	BAAB	
Nc1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	1042131	OZQDLJNDRVBCST-UISOVIGQSA-N	244.207	-3.168	0	40	BAAB	
CNC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	6792412	NMLJYAXJYSFZFG-TYDWOXHJSA-N	236.224	-3.285	0	40	BAAB	
C[C@]1(O)[C@H](O)O[C@H](CO)[C@@](C)(O)[C@@]1(C)O	12358680	GPTAERRRMVIOFP-GOFVFXDOSA-N	222.237	-2.051	0	40	BAAB	
Nc1nc2ncc(CCO)nc2c(=O)[nH]1	17429362	FPBNIRGZAWYZRN-UHFFFAOYSA-N	207.193	-1.170	0	40	BAAB	
CC(C)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O	67896257	BANZKGRZYHOILN-ZETCQYMHSA-N	241.247	-1.012	0	40	BAAB	biogenic,in-vitro
O=c1[nH]c(=O)c2c(ncn2C[C@@H](O)CO)[nH]1	3882072	ZDSBUKLMBYLILE-SCSAIBSYSA-N	226.192	-2.234	0	40	BAAB	biogenic
CCSC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4982789	KNJUGDLMHZKKIT-XUTVFYLZSA-N	226.294	-1.825	0	40	BAAB	
NC(=O)C(NC(=O)NCC1CC1)C(N)=O	29727374	NLUPUIAWBUCQQH-UHFFFAOYSA-N	214.225	-1.965	0	40	BAAB	
O=C(NCCS(=O)(=O)O)[C@@H]1CCCN1	5600390	PZZLYPHENDSLTB-LURJTMIESA-N	222.266	-1.258	0	40	BAAB	
COC(=O)[C@H](O)S[C@@H](O)C(=O)OC	44563587	NGBLTEQMHBMVEJ-PHDIDXHHSA-N	210.207	-1.298	0	40	BAAB	
NC(=O)C[C@H]1CS(=O)(=O)C[C@@H]1CC(N)=O	974780	ZWFZJXYVCMNVLR-WDSKDSINSA-N	234.277	-1.602	0	40	BAAB	
O=C(O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21	4008784	TWHIGVSBJZXTDM-DMTCNVIQSA-N	200.154	-1.939	0	40	BAAB	
COCO[C@@H](CO)[C@H](CO)OCOC	34161529	XVLLHXOANNRBLV-YUMQZZPRSA-N	210.226	-1.051	0	40	BAAB	
C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O	2560955	PQEJBCGUUQUEQQ-WDSKDSINSA-N	244.299	-2.433	0	40	BAAB	
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	4403327	GGWZPCSVNVCONW-GNFDWLABSA-N	210.182	-3.105	0	40	BAAB	endogenous,in-vitro
C[C@H](C(=O)O)N1C(=O)N[C@H]2NC(=O)N[C@H]21	5720972	RTILMVAHPIJRJE-JJYYJPOSSA-N	214.181	-1.550	0	40	BAAB	biogenic
Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)O)nc21	36047638	YHGZELDCUZIIRE-UHFFFAOYSA-N	238.203	-1.033	0	40	BAAB	
CC(=O)N(C)CC(=O)N[C@@H](C)C(N)=O	46176617	KODWHHIJVNZFIL-YFKPBYRVSA-N	201.226	-1.545	0	40	BAAB	
COC(=O)NCC(=O)NCC(=O)N(C)C	48889856	SMMUQOALNGIBCN-UHFFFAOYSA-N	217.225	-1.453	0	40	BAAB	
OCCOCCN1CCN(C2CNC2)CC1	85279596	PPJFTIYUFYNIAO-UHFFFAOYSA-N	229.324	-1.415	0	40	BAAB	
OC[C@H]1O[C@H]2NC(=S)O[C@@H]2[C@@H](O)[C@H]1O	5411393	PZFICWFDJJJRHG-FPRJBGLDSA-N	221.234	-2.301	0	40	BAAB	
Cc1cn([C@@H]2O[C@H]3CO[C@@H]2[C@@H]3O)c(=O)[nH]c1=O	5759105	BCUVWGJGILTRJT-YYWONIAYSA-N	240.215	-1.498	0	40	BAAB	
CC(C)(C)[C@H](NC(=O)Cn1cnnn1)C(N)=O	87351334	SPLVNQYYHZGTLR-SSDOTTSWSA-N	240.267	-1.311	0	40	BAAB	
Nc1ncncc1C(=O)N(CCO)CCO	257325943	WVCFJFQRQNEMND-UHFFFAOYSA-N	226.236	-1.514	0	40	BAAB	
O=c1ccn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]1	137875	NZXWQUCGACTHLK-POYBYMJQSA-N	210.189	-1.018	0	40	BAAB	biogenic
CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O	895332	OVRNDRQMDRJTHS-BJNUKLAGSA-N	221.209	-3.078	0	40	BAAB	in-vitro
O=C(O)C1=NS(=O)(=O)N=C1C(=O)O	5372521	MEBHXWIMUPLAMK-UHFFFAOYSA-N	206.135	-1.704	0	40	BAAB	
O=S1(=O)C=C[C@@H](NC(=S)NCCO)C1	12175531	RQPXXLXVMWCDGB-ZCFIWIBFSA-N	236.318	-1.247	0	40	BAAB	
CCOC(=O)CNC(=O)C(=O)NCC(C)=O	34505992	ZVSZTTAVBDADNY-UHFFFAOYSA-N	230.220	-1.629	0	40	BAAB	
NNC(=S)N[C@H]1C=CS(=O)(=O)C1	40168034	HQPCWJVOIWAAFH-BYPYZUCNSA-N	207.280	-1.365	0	40	BAAB	
O=C1C[C@@H](N2CCN(CCO)CC2)C(=O)N1	50103469	QVJSWGYNSBZMCD-MRVPVSSYSA-N	227.264	-1.989	0	40	BAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@H](F)[C@H]2O)c(=O)[nH]1	78143070	FVBOTRDLABQYMI-JPCMASIJSA-N	246.194	-1.875	0	40	BAAB	
CNC(=O)C[C@H]1CS(=O)(=O)CCN1	87616857	CKRCAEMVJHMHPO-LURJTMIESA-N	206.267	-1.491	0	40	BAAB	
COC[C@H](OP(=O)(O)O)[C@H](O)CO	113796286	QAWUFYIPPBARSY-UHNVWZDZSA-N	216.126	-1.536	0	40	BAAB	
O=CN1CCN(C(=O)[C@@H]2COCCN2)CC1	216592723	MYTHJCQZINJNOS-VIFPVBQESA-N	227.264	-1.725	0	40	BAAB	
CCOC(=O)c1cnn(-c2nncn2N)c1N	2568760	APEIIQDWZHFFTN-UHFFFAOYSA-N	237.223	-1.064	0	40	BAAB	
O=S(=O)(O)[C@H](O)C[C@H](O)S(=O)(=O)O	4683833	FFXHMMWVYJWNEM-WSOKHJQSSA-N	236.223	-2.211	0	40	BAAB	
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)n1	13546396	NVZFZMCNALTPBY-CCXZUQQUSA-N	245.210	-1.586	0	40	BAAB	in-vitro
CCOCC(=O)N1CCN(C)C[C@H](C(N)=O)C1	257221706	DQEWLONERUQHSK-VIFPVBQESA-N	243.307	-1.102	0	40	BAAB	
CCn1c(NN)nc2c1c(=O)n(C)c(=O)n2C	287653	JOGGRFOGQUVUKU-UHFFFAOYSA-N	238.251	-1.261	0	40	BAAB	
O=CN[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	217403849	SYGUBWLWNRBVON-RKDXNWHRSA-N	248.304	-1.770	0	40	BAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	247742187	OXQKEKGBFMQTML-YPPKRKOXSA-N	212.198	-4.225	0	40	BAAB	endogenous,in-man
NC(=O)CSc1nc(N)cc(=O)[nH]1	5014478	CBBCHLPSCAAGDP-UHFFFAOYSA-N	200.223	-1.071	0	40	BAAB	
Nc1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	17173867	OZQDLJNDRVBCST-HTPUFBNKSA-N	244.207	-3.168	0	40	BAAB	
N[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1	20256111	REVNYTOZZKZUEX-VIFPVBQESA-N	249.336	-1.014	0	40	BAAB	in-vitro
CN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	5248216	CQNURDHAKYZOEM-CRCLSJGQSA-N	206.292	-1.028	0	40	BAAB	
OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	25721048	BGWQRWREUZVRGI-LXTYMGNCSA-N	210.182	-3.861	0	40	BAAB	in-vitro
CCCCN[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	26442016	DEJYGEBDYDDFRP-SPFKKGSWSA-N	235.280	-1.824	0	40	BAAB	
COCCNS(=O)(=O)N1CCOCC1	51456377	BFDADCXLJCPEEF-UHFFFAOYSA-N	224.282	-1.201	0	40	BAAB	
O=c1[nH]cc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5022258	PTJWIQPHWPFNBW-WNJXEPBRSA-N	244.203	-2.783	0	40	BAAB	
CNC(=O)c1no[n+]([O-])c1C(=O)NC	5719785	UEVWIIHUTLDGHL-UHFFFAOYSA-N	200.154	-1.973	0	40	BAAB	
O=C1CN(C(=O)[C@@H]2CCCNC2)CCN1	19411123	DRAXEJQLZUZXHW-MRVPVSSYSA-N	211.265	-1.056	0	40	BAAB	
O=C1NC(=O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=C1F	2049251938	UIKZBIJSYBFSLP-ANINJMQJSA-N	247.178	-2.652	0	40	BAAB	
OC[C@@H](O)[C@@H]1OCO[C@H]2COCO[C@H]21	4803183	ZETRRLXIWUWLGU-VGRMVHKJSA-N	206.194	-1.546	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n2CC=NN1	4811920	UNIJCZNZCZVQLB-UHFFFAOYSA-N	220.192	-1.165	0	40	BAAB	
C[C@H]1O[C@](O)(CO)[C@](C)(O)[C@](C)(O)[C@]1(C)O	43509421	ISFYTYMNJOWRCW-VVULQXIFSA-N	236.264	-1.661	0	40	BAAB	
CN(C)S(=O)(=O)N1CCOC[C@H]1C(=O)O	77010911	BISWBUCIOVNXFQ-LURJTMIESA-N	238.265	-1.422	0	40	BAAB	
CO[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)OC1(OC)OC	245239256	GWQWTDUJMUVTGJ-WCTZXXKLSA-N	238.236	-1.939	0	40	BAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)c1	3870929	OGADSZTVCUXSOK-NORCUCSASA-N	242.231	-1.958	0	40	BAAB	
COC(=O)[C@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4125096	LUJYPQNWGYGWCB-VAYJURFESA-N	228.208	-1.462	0	40	BAAB	
CN(C)c1c(C=O)c(=O)n(C)c(=O)n1C	19943988	UUVPGWSRRJTGRK-UHFFFAOYSA-N	211.221	-1.038	0	40	BAAB	in-vitro
Cn1c(=O)c(C(=O)O)nc2c(=O)[nH]c(N)nc21	28538931	YJAYGCWNOOVXSV-UHFFFAOYSA-N	237.175	-1.703	0	40	BAAB	
CC(=O)NCC(=O)N1CCC[C@H](C(N)=O)C1	68517729	YHRSKNJEDPFPTG-QMMMGPOBSA-N	227.264	-1.154	0	40	BAAB	
O=C1O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)[C@@H]1O	4403642	VIVCRCODGMFTFY-SXUWKVJYSA-N	208.166	-3.652	0	40	BAAB	
C[C@H]1C(=O)NCCN1C(=O)CS(C)(=O)=O	69606595	ZOUVGXMAYAOMEA-LURJTMIESA-N	234.277	-1.622	0	40	BAAB	
O=c1[nH]c(=O)n(C[C@@H](O)CO)cc1F	33904	FBNJHKVGAPQGSH-SCSAIBSYSA-N	204.157	-1.971	0	40	BAAB	
O=C(O)CCN1C(=O)N[C@H]2NC(=O)N[C@H]21	1066237	VKJHKVYLLWVYJU-UHNVWZDZSA-N	214.181	-1.549	0	40	BAAB	
O=C([C@@H]1COCCN1)N1CCOCC1	77010925	KWOZDYVBAPLQCD-QMMMGPOBSA-N	200.238	-1.166	0	40	BAAB	
C[C@@]1(C(=O)O)O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	88465994	LCUVNMXNGSEBHT-BYRSARFCSA-N	208.166	-2.739	0	40	BAAB	
C[C@H](NC=O)C(=O)N[C@H](CC(=O)O)C(=O)O	1576057	LHABKUQGILYABA-CRCLSJGQSA-N	232.192	-1.835	0	40	BAAB	
Cn1c(=O)c2ncn(CC(=O)O)c2n(C)c1=O	1692470	BGEGJDQJVUMDLU-UHFFFAOYSA-N	238.203	-1.482	0	40	BAAB	
Cc1cn([C@@H]2OC[C@H](O)[C@@H]2CO)c(=O)[nH]c1=O	16028117	OYMWESKOJUUSJH-ACLDMZEESA-N	242.231	-1.657	0	40	BAAB	
CCOC(=O)C(=O)NCCN1CCOCC1	20184831	UDRHIBCFNZWDRK-UHFFFAOYSA-N	230.264	-1.002	0	40	BAAB	
NCc1nc(CC(=O)N2CCOCC2)no1	95095731	PSHLHWGVJSOPML-UHFFFAOYSA-N	226.236	-1.070	0	40	BAAB	
C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	2579085	SITWEMZOJNKJCH-WDSKDSINSA-N	245.283	-1.834	0	40	BAAB	endogenous,in-man
OC[C@@H]1O[C@H]2NC(=S)O[C@@H]2[C@@H](O)[C@@H]1O	5411565	PZFICWFDJJJRHG-DSOBHZJASA-N	221.234	-2.301	0	40	BAAB	
CN(CC(N)=O)C(=O)c1ccc(=O)[nH]c1	37269244	DQBWEOAEUFFZEM-UHFFFAOYSA-N	209.205	-1.068	0	40	BAAB	
COC(=O)CS(=O)(=O)[C@@H]1CCNC1	95908520	XRJFBQXFORGOAE-ZCFIWIBFSA-N	207.251	-1.064	0	40	BAAB	
O=S1(=O)CC(NCCOCCO)C1	308187762	KQGQBHRQDPQBCQ-UHFFFAOYSA-N	209.267	-1.618	0	40	BAAB	
Cc1cn([C@@H]2C[C@H](N)[C@H](CO)O2)c(=O)[nH]c1=O	2130970	ADVCGXWUUOVPPB-FXQIFTODSA-N	241.247	-1.548	0	40	BAAB	world
NC(=O)COC(=O)CCn1ccc(=O)[nH]c1=O	223809578	MGFWBOKNQZLCST-UHFFFAOYSA-N	241.203	-2.045	0	40	BAAB	
O=C(O)CNC(=O)Cn1nnc(C2CC2)n1	521029851	WHARTDAYYGTEKL-UHFFFAOYSA-N	225.208	-1.249	0	40	BAAB	
O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4934099	ZXFPQLYUODNTFK-DBRKOABJSA-N	244.203	-2.783	0	40	BAAB	
CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5063416	JMQUHAQZOMTNHN-FNCVBFRFSA-N	237.252	-3.099	0	40	BAAB	
CN(C)CCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	1771394	MUIAFVLRSBWMJH-BDAKNGLRSA-N	236.337	-1.314	0	40	BAAB	
O=S1(=O)C[C@@H](O)[C@@H](N2CCNCC2)C1	37692543	XEBUDYROHUQOQH-JGVFFNPUSA-N	220.294	-1.951	0	40	BAAB	in-vitro
C[C@@H](O)[C@@H](N)C(=O)NCC(=O)NCC(=O)O	1580040	XPNSAQMEAVSQRD-CLZZGJSISA-N	233.224	-2.989	0	40	BAAB	
O=c1ccc(=O)n([C@@H]2CCS(=O)(=O)C2)[nH]1	4009632	TVCFZOSMONZEEV-ZCFIWIBFSA-N	230.245	-1.104	0	40	BAAB	
O=C1O[C@H]2[C@@H](O)CO[C@@]23O[C@H](O)CC[C@]13O	5600349	GZVOEJHQEJWUKO-UKRGKXRPSA-N	232.188	-2.141	0	40	BAAB	
O=C(O)[C@H]1[C@H]2CNC[C@@H]1CS(=O)(=O)C2	100559260	QSSQSJGYZDANQJ-KVSKUHBBSA-N	219.262	-1.049	0	40	BAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F	3830846	ODKNJVUHOIMIIZ-ACZMJKKPSA-N	246.194	-1.684	0	40	BAAB	biogenic,investigational
N[C@H](Cc1cnc[nH]1)C(=O)NCC(=O)O	4533539	LYCVKHSJGDMDLM-ZCFIWIBFSA-N	212.209	-1.520	0	40	BAAB	endogenous,in-man
CCS[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	5004071	KZXGZIMTQMOXAP-WCMLQCRESA-N	224.278	-1.461	0	40	BAAB	
CC1=N[C@@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	38763320	DRHXTSWSUAJOJZ-OZRXBMAMSA-N	219.262	-1.041	0	40	BAAB	
CCC(=O)NN1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21	256030322	MSYWOMOKYPLGTO-RITPCOANSA-N	247.276	-1.382	0	40	BAAB	
CC(=O)N[C@H]1CCN(CCC(N)=O)CC[C@@H]1O	257258384	KTQBRYLXYLHRAE-UWVGGRQHSA-N	243.307	-1.177	0	40	BAAB	
N=c1ncn([C]2O[C@H](CO)C(O)=C2O)c(O)n1	1560411724	GJQXVIKOMWXNRU-GSVOUGTGSA-N	241.183	-1.481	0	40	BAAB	
Cn1c(=O)c2c(nc3n2CC=NN3)n(C)c1=O	285928	HMJWOJPOTFOLOB-UHFFFAOYSA-N	234.219	-1.155	0	40	BAAB	
Cn1c(=O)c2c(NN)ccnc2n(C)c1=O	26420802	OAWXPKMODSSVSY-UHFFFAOYSA-N	221.220	-1.082	0	40	BAAB	
C[C@@H]1COCCN1C(=O)Cn1cnnn1	46258993	KGXNTWQKFZDTNY-SSDOTTSWSA-N	211.225	-1.080	0	40	BAAB	
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	4096029	OVRNDRQMDRJTHS-OMKQZNDVSA-N	221.209	-3.078	0	40	BAAB	in-vitro
C[C@H]1OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O1	17013354	VZPBLPQAMPVTFO-RWBPMGAUSA-N	206.194	-1.813	0	40	BAAB	
CCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	253683038	DUKKBXHYYSHSAI-JBDRJPRFSA-N	205.254	-1.844	0	40	BAAB	
CS(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1O	3185526	XLOUZKLQIAFCNQ-UHNVWZDZSA-N	214.264	-1.811	0	40	BAAB	in-vitro
N=C(NC1=NCCN1)C(=N)NC1=NCCN1	5187913	RVMWODLFBDMQKP-UHFFFAOYSA-N	222.256	-1.961	0	40	BAAB	
CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN	20464911	AHKLYBYMCUQESJ-VPOLOUISSA-N	247.339	-2.072	0	40	BAAB	biogenic,in-vitro
O=C(O)[C@H]1CC[C@@H](C(=O)N2CCNCC2)N1	225765608	BSEKVSKXNUMJLY-JGVFFNPUSA-N	227.264	-1.377	0	40	BAAB	
COC(=O)[C@@]1(F)C(=O)NC(=O)N[C@H]1O	1608203	JUUPPQURHPYPOI-TXXFKFMOSA-N	206.129	-1.975	0	40	BAAB	
CC(=O)N[C@@H](CO)[C@H](O)[C@H](O)[C@H](O)CO	4533876	DWAICOVNOFPYLS-FKSUSPILSA-N	223.225	-3.442	0	40	BAAB	
O=c1nnc(S(=O)(=O)N2CCCC2)c(O)[nH]1	17020202	VWTBHYDMWWAMSG-UHFFFAOYSA-N	246.248	-1.345	0	40	BAAB	
O=S1(=O)C[C@H]2NC(=S)NO[C@H]2C1	40168130	AGRXKQPAEBMYID-DMTCNVIQSA-N	208.264	-1.439	0	40	BAAB	
O=CNN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21	217410621	PXXSWMJAKIBJRD-CRCLSJGQSA-N	219.222	-2.162	0	40	BAAB	
CN1C(=O)[C@@H](CCC(N)=O)NC1=S	501120	FOSQCJWXEAEPFR-SCSAIBSYSA-N	201.251	-1.033	0	40	BAAB	
CCOC(=O)NC(=O)c1c[nH]c(=O)[nH]c1=O	1625037	YAJNYBXRRLUAKC-UHFFFAOYSA-N	227.176	-1.051	0	40	BAAB	
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O	1763954	UQHGAYSULGRWRG-WHFBIAKZSA-N	234.208	-2.260	0	40	BAAB	endogenous,in-man
CN1CCO[C@H](CNCCS(C)(=O)=O)C1	71877186	QUKKOGKQESMGEA-SECBINFHSA-N	236.337	-1.049	0	40	BAAB	
CCN(CC)[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	30836057	VSGUHCPVHLVYBW-CHHOWFRJSA-N	235.280	-1.872	0	40	BAAB	
NNC(=S)N[C@@H]1C=CS(=O)(=O)C1	40168032	HQPCWJVOIWAAFH-SCSAIBSYSA-N	207.280	-1.365	0	40	BAAB	
N[C@@H]1C[C@H](n2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O	257288121	PSYAYNPGJCXMRH-JRTVQGFMSA-N	245.210	-1.918	0	40	BAAB	
CCOC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](C)O	5047980	ZSDGZACFKKKHLW-YQXRAVKXSA-N	238.236	-2.626	0	40	BAAB	
CO[C@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5732073	CEFPSUPHYFLNRZ-FMGWEMOISA-N	224.209	-3.205	0	40	BAAB	
O=c1ncccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	6599340	RPQZTTQVRYEKCR-OSMVPFSASA-N	228.204	-2.145	0	40	BAAB	
CNC(=O)[C@H]1CNCCN1C(=O)CCOC	84211877	FBIOVNVVMDCSIH-MRVPVSSYSA-N	229.280	-1.431	0	40	BAAB	
CCNC(=O)CN1CCN(CC(=O)OC)CC1	96839895	LLLZHIZNPLQBOU-UHFFFAOYSA-N	243.307	-1.087	0	40	BAAB	
O=P(O)(O)OC[C@H](O)[C@@H](O)[C@H]1C=NC=N1	101253057	SIVIZMCKQNFBMT-SRQIZXRXSA-N	238.136	-1.701	0	40	BAAB	in-vitro
NC(=S)CC(=O)NC1CS(=O)(=O)C1	306756178	RCLRXPHHHVDCIC-UHFFFAOYSA-N	222.291	-1.424	0	40	BAAB	
CCOC(=O)C(=O)N[C@H]1CCS(=O)(=O)C1	4276356	YAIIVDUIVIJIQG-LURJTMIESA-N	235.261	-1.147	0	40	BAAB	
O=CN1CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]21	217397553	WRPOIEDJIJHSAM-PHDIDXHHSA-N	218.234	-2.260	0	40	BAAB	
O=C1CCNCCNCCCNCCN1	22026428	HHCPAKJHIFSCSD-UHFFFAOYSA-N	214.313	-1.335	0	40	BAAB	
CS(=O)(=O)[C@H](O)[C@@H](O)S(C)(=O)=O	94992758	VALHRAVTHPZSFV-IMJSIDKUSA-N	218.252	-2.288	0	40	BAAB	
C[C@]1(O)C[C@@H](O)[C@]2(O)CC(=O)OC[C@H]12	95909891	FQOXWSFMKSXFDD-YGBUUZGLSA-N	202.206	-1.204	0	40	BAAB	biogenic,in-vitro
Nc1ncnc2c1ncn2C[C@H](O)CO	370772	GSLQFBVNOFBPRJ-YFKPBYRVSA-N	209.209	-1.238	0	40	BAAB	biogenic,in-vivo
NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4726347	HUEHJINYZAUSMK-URLGYRAOSA-N	225.197	-4.732	0	40	BAAB	
CC[C@H](C(=O)O)N1C(=O)N[C@H]2NC(=O)N[C@@H]21	14943670	MFTQWNDYFASAIL-UOWFLXDJSA-N	228.208	-1.160	0	40	BAAB	
O=C(CN1CCOCC1)[C@H](O)[C@@H](O)[C@H](O)CO	104040734	JPANQHVKLYKLEB-UTLUCORTSA-N	249.263	-3.037	0	40	BAAB	
COC(=O)/C=c1/sc2n(c1=O)CCN=2	187658	BANPZFXLXJBWEE-SNAWJCMRSA-N	212.230	-1.504	0	40	BAAB	
CC(C)CN1C(=O)C(=O)N(CC(N)=O)C1=O	3448560	YNFMTTNIDUJERB-UHFFFAOYSA-N	227.220	-1.082	0	40	BAAB	
CO[C@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@H]1O	5732061	YEEFEWNECFNTEE-RLMOJYMMSA-N	208.210	-1.913	0	40	BAAB	
Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1	22205721	YZEZMSPGIPTEBA-UHFFFAOYSA-N	235.215	-1.871	0	40	BAAB	
CNC(=O)CN(C)C(=O)CNC(=O)C1CC1	47470991	KFZRRJQKGXFODC-UHFFFAOYSA-N	227.264	-1.283	0	40	BAAB	
Cn1cc(C(=O)N[C@H]2CCC(=O)NC2=O)nn1	82258803	OBGPXTFGVJQXNF-YFKPBYRVSA-N	237.219	-1.650	0	40	BAAB	
CC(=O)N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO	4533878	DWAICOVNOFPYLS-WCTZXXKLSA-N	223.225	-3.442	0	40	BAAB	
CC(C)C[C@@H](N)C(=O)N[C@@H](CO)C(=O)O	4556684	XGDCYUQSFDQISZ-RQJHMYQMSA-N	218.253	-1.079	0	40	BAAB	endogenous,in-man
CC(=O)N1CCN(S(=O)(=O)N(C)C)CC1	40500933	NAOHYAMYPZPXJL-UHFFFAOYSA-N	235.309	-1.043	0	40	BAAB	
NC[C@@H]1[C@H](CO)[C@@H]2CS(=O)(=O)C[C@H]21	217451594	UTQIHIAGBWFDMI-KVPKETBZSA-N	205.279	-1.156	0	40	BAAB	
O=c1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	1422321	WYXSYVWAUAUWLD-RAZZTCBWSA-N	245.191	-3.457	0	40	BAAB	biogenic,in-vitro
COC(=O)[C@@H](O)S[C@H](O)C(=O)OC	44563583	NGBLTEQMHBMVEJ-WDSKDSINSA-N	210.207	-1.298	0	40	BAAB	
O=C(O)Cn1nnc(N2CCOCC2)n1	1044468	AGKORJOODJHGHF-UHFFFAOYSA-N	213.197	-1.406	0	40	BAAB	in-vitro
O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	13543796	WYXSYVWAUAUWLD-XYXSHXKPSA-N	245.191	-3.457	0	40	BAAB	in-vitro
Nc1nonc1OCCn1nnnc1N	1099724	ASFBFEWUAKOVJJ-UHFFFAOYSA-N	212.173	-1.701	0	40	BAAB	
CC(C)[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)O	2686108	CWVFDJILMIIINC-SCSAIBSYSA-N	228.208	-1.021	0	40	BAAB	
NC(=S)NN[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	4529967	IPZPYSHFPHKLJM-SQOUGZDYSA-N	223.254	-3.237	0	40	BAAB	
O=S1(=O)CC=C(NC(=S)NCCO)C1	12176031	IDKGCKVBNKDAJH-UHFFFAOYSA-N	236.318	-1.245	0	40	BAAB	
O=C(O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	28949393	JGRLGSOSBSHJIR-FNKGTGPASA-N	245.191	-2.412	0	40	BAAB	
O=C(NCCO)NC[C@@H]1CCS(=O)(=O)C1	40169066	LRUSXARWEHMPIC-ZETCQYMHSA-N	236.293	-1.287	0	40	BAAB	
O=CN[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	217403924	SYGUBWLWNRBVON-DTWKUNHWSA-N	248.304	-1.770	0	40	BAAB	
O=S1(=O)C[C@H](O)[C@@H](NCCCO)C1	1771816	UVQDNFWQAJOWAG-BQBZGAKWSA-N	209.267	-1.884	0	40	BAAB	
CC1(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	4831482	BMUGOMQMHSTJSC-BZCSJUTBSA-N	220.221	-1.423	0	40	BAAB	
C[C@@H](N)C(=O)NC[C@@H]1CCS(=O)(=O)C1	38083709	XJTMDRFRVHTUHI-RQJHMYQMSA-N	220.294	-1.116	0	40	BAAB	in-vitro
CNC(=O)[C@H](C)NC(=O)CN(C)C(=O)OC	55962232	PYEWCYXUQRXIJF-LURJTMIESA-N	231.252	-1.065	0	40	BAAB	
COCC(=O)N1CCN(C)[C@@H](C(N)=O)C1	257277300	NXHKOKJUEGIMKH-SSDOTTSWSA-N	215.253	-1.739	0	40	BAAB	
OCNc1nc(NCO)nc(NCO)n1	1438251	USDJGQLNFPZEON-UHFFFAOYSA-N	216.201	-2.043	0	40	BAAB	
NC(=O)[C@@H]1CN(C(=O)c2cnccn2)CCO1	50855556	OHEHODCYIIKFJO-QMMMGPOBSA-N	236.231	-1.197	0	40	BAAB	
C[C@@H]1CC(=O)N=C(SC(C(N)=O)C(N)=O)N1	6468131	PUTPGXRYZUIVCG-GSVOUGTGSA-N	244.276	-1.677	0	40	BAAB	
CNC1=C(C2=CC(=O)N(C)C2=O)C(=O)N(C)C1=O	12296772	FWTVDHVGNMWLSH-UHFFFAOYSA-N	249.226	-1.617	0	40	BAAB	biogenic
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	34118379	ZEVOCXOZYFLVKN-SYHAXYEDSA-N	235.236	-2.424	0	40	BAAB	biogenic,in-vitro
NCCNS(=O)(=O)NCC(F)(F)F	95884055	PYPZKIGKXXCANI-UHFFFAOYSA-N	221.204	-1.069	0	40	BAAB	
COCCNc1nn(C)c(=O)n(C)c1=O	12811933	QWWKVXPKZZIGCK-UHFFFAOYSA-N	214.225	-1.463	0	40	BAAB	
N[C@@H]1CO[C@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1N	94986252	WUMASPLSIOTVFH-MUBRXSNZSA-N	232.192	-2.560	0	40	BAAB	
O=S1(=O)CC[C@H](OS(=O)(=O)O)C1	3865752	ZZXUSZUYCQXMJY-BYPYZUCNSA-N	216.236	-1.007	0	40	BAAB	
NC(=O)[C@@H]1OCO[C@@H]2[C@@H](CO)OCO[C@@H]12	4683170	VGIBHVGNMUECTO-DBRKOABJSA-N	219.193	-2.053	0	40	BAAB	
NC(=O)c1cncn1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	5545213	CSACQGNJGKANPQ-PULFBKJNSA-N	243.219	-2.407	0	40	BAAB	
CCCOC(=O)Cc1n[nH]c(=O)[nH]c1=O	19790612	LYPKTTBSLULQJR-UHFFFAOYSA-N	213.193	-1.046	0	40	BAAB	
CC1=N[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	29060320	DRHXTSWSUAJOJZ-PVFLNQBWSA-N	219.262	-1.041	0	40	BAAB	
OCN1c2nonc2N(CO)c2nonc21	2227500	FNEITWSAEFLXSD-UHFFFAOYSA-N	226.152	-1.058	0	40	BAAB	
CCNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	3142463	PHGWHFJVFVCAOO-UHFFFAOYSA-N	233.249	-1.330	0	40	BAAB	
CCOC(=O)CNS(=O)(=O)N(C)C	5592164	UZEMKQHBEGCJFJ-UHFFFAOYSA-N	210.255	-1.055	0	40	BAAB	in-vitro
Cn1c(=O)c2[nH]c(CCCO)nc2n(C)c1=O	17299794	UOKCYXCXHPWECV-UHFFFAOYSA-N	238.247	-1.115	0	40	BAAB	
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100064885	OXQKEKGBFMQTML-BIVRFLNRSA-N	212.198	-4.225	0	40	BAAB	in-vitro
OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H](O)[C@@H]1O	65743155	HAIWUXASLYEWLM-NYMZXIIRSA-N	210.182	-3.859	0	40	BAAB	in-vitro
CN(C)CCn1c(=O)[nH]c(=O)c2c1ncn2C	485643	JQRIIMDURFVJHB-UHFFFAOYSA-N	237.263	-1.015	0	40	BAAB	biogenic
N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O	2522588	VBKBDLMWICBSCY-IMJSIDKUSA-N	220.181	-2.650	0	40	BAAB	endogenous,in-man
C[C@@]1(N)C[C@@]2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]	19288383	WSAZQSJWRVMSPB-DTWKUNHWSA-N	240.219	-1.528	0	40	BAAB	
CN1CCCN(S(=O)(=O)CCN)CC1	34979053	SULOEHCRSPOGNS-UHFFFAOYSA-N	221.326	-1.088	0	40	BAAB	
COCCNC(=O)C(=O)NC[C@H](C)O	38490276	VENQDCKSWAPHIW-LURJTMIESA-N	204.226	-1.754	0	40	BAAB	
O=C(O)[C@@H]1[C@@H]2O[C@@H]2[C@H]2O[C@@H]2[C@@H]1C(=O)O	101132077	PGOTVOVRJOWWCM-FUHDGFEASA-N	200.146	-1.064	0	40	BAAB	
CCS(=O)(=O)CC(=O)N1CCNCC1	58262546	UCSDBPNUFGMTRT-UHFFFAOYSA-N	220.294	-1.147	0	40	BAAB	
CNC(=O)[C@@H]1CNCCN1C(=O)CCOC	84211876	FBIOVNVVMDCSIH-QMMMGPOBSA-N	229.280	-1.431	0	40	BAAB	
COCC(=O)N[C@@H]1C[C@@H](CO)[C@H](O)C1	85468599	FLFJLFDSNOHZLG-XLPZGREQSA-N	203.238	-1.119	0	40	BAAB	
NC(=O)[C@H](CO)NC(=O)c1cccnc1	1611011	IINKGASLJWNCGZ-ZETCQYMHSA-N	209.205	-1.342	0	40	BAAB	
Nc1c(S(=O)(=O)O)[nH]c(=O)[nH]c1=O	4143498	KFUWLQOOBWAQPL-UHFFFAOYSA-N	207.167	-2.108	0	40	BAAB	
O=C(O)C[C@@H]1NC(=O)[C@H]2CCCN2C1=O	34017184	PBWKYOKRCLSNEK-NTSWFWBYSA-N	212.205	-1.050	0	40	BAAB	
CSCC[C@@H](NC(=O)CNC(C)=O)C(N)=O	4894881	BJKNYTDUQMLCQF-SSDOTTSWSA-N	247.320	-1.154	0	40	BAAB	
c1ncc2nnnn2c1N1CCNCC1	44609991	OUOIWNAEHDEDOT-UHFFFAOYSA-N	205.225	-1.071	0	40	BAAB	in-vitro
CCOC(=O)CCN1C(=O)N[C@H]2NC(=O)N[C@@H]21	909186	AQWPKTJJZMPBEC-RNFRBKRXSA-N	242.235	-1.070	0	40	BAAB	
N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)O	1768908	PSVSDDKFFZCXRC-VKHMYHEASA-N	211.195	-2.102	0	40	BAAB	
OC[C@@H]1OCO[C@H]2[C@H]1OCO[C@@H]2CO	18087233	DLIMVTKZIGEWCB-KVFPUHGPSA-N	206.194	-1.546	0	40	BAAB	in-vitro
Cn1nnc(N(CCO[N+](=O)[O-])[N+](=O)[O-])n1	408721424	HHRALUBUNRAUCU-UHFFFAOYSA-N	233.144	-1.584	0	40	BAAB	
CN1C[C@H](CN2CCNC(=O)C2)CC1=O	618256963	ZYXKHYAUJSOQOO-MRVPVSSYSA-N	211.265	-1.104	0	40	BAAB	
C[C@@H](CS(=O)(=O)O)NC(CO)(CO)CO	6437257	YUCCQRKUJRFUKN-LURJTMIESA-N	243.281	-2.432	0	40	BAAB	
CN(CC(=O)N1CCOCC1)S(C)(=O)=O	22606600	JUGKRIRUBGBZJW-UHFFFAOYSA-N	236.293	-1.263	0	40	BAAB	
CN(C(=O)CN1CCO[C@H](C(N)=O)C1)C1CC1	51102236	ANZJPIYHKPBMGG-VIFPVBQESA-N	241.291	-1.207	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2CC(N)=O	72226870	WNCGKDVEDCYYDM-UHFFFAOYSA-N	238.207	-2.509	0	40	BAAB	
CN1C[C@]2(CNCCOC2)OCC1=O	96241184	ZFCOQSGZLOYATM-VIFPVBQESA-N	200.238	-1.166	0	40	BAAB	
CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2575040	BOFXVYGDIRCHEQ-IQKRMLQVSA-N	208.166	-2.475	0	40	BAAB	in-vitro
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]1	21999985	UIYWFOZZIZEEKJ-YDKYIBAVSA-N	246.194	-1.875	0	40	BAAB	in-vitro
CC(C)CNC(=O)NC(C(N)=O)C(N)=O	29320484	VQESXPMITSOATL-UHFFFAOYSA-N	216.241	-1.719	0	40	BAAB	
O=C1C[C@@H](NC(=O)c2ccc[nH]c2=O)CN1	75158209	JJAQPQKDUGGYRA-ZCFIWIBFSA-N	221.216	-1.007	0	40	BAAB	
CCOC(=O)C1=C[C@H](O)[C@H](O)[C@H](O)C1	204308176	ZZJSUXLVNPETPK-RNJXMRFFSA-N	202.206	-1.038	0	40	BAAB	
N[C@H](C[S@](=O)C[C@H](N)C(=O)O)C(=O)O	308552786	YHSXWWYGUSVWLO-DXHVEVFQSA-N	224.238	-2.441	0	40	BAAB	
O=c1ccn2c(n1)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H]12	4529545	UUGITDASWNOAGG-YDKYIBAVSA-N	226.188	-1.745	0	40	BAAB	
NCC(=O)NCCC(=O)NCC(=O)O	2561009	YYFOFHHIXIEANM-UHFFFAOYSA-N	203.198	-2.348	0	40	BAAB	
Nc1nc2ncn(COCCO)c2c(=O)[nH]1	13831596	ZEJSSOYUBQMVHC-UHFFFAOYSA-N	225.208	-1.332	0	40	BAAB	in-vitro
O=C(O)C(=O)NCCC(=O)N1CCOCC1	83884378	ZGQWELTZMZJMGA-UHFFFAOYSA-N	230.220	-1.564	0	40	BAAB	
O=c1[nH]cc([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5022257	PTJWIQPHWPFNBW-BDVNFPICSA-N	244.203	-2.783	0	40	BAAB	biogenic
CCC(=O)NCC(=O)N[C@@H](C)C(=O)NC	49093443	IOAMIEKQVPEKHI-LURJTMIESA-N	215.253	-1.237	0	40	BAAB	
N[C@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@H]1N	109833661	WUMASPLSIOTVFH-KJQSODDZSA-N	232.192	-2.560	0	40	BAAB	
CCN(C=O)[C@@H]1CS(=O)(=O)C[C@H]1O	217406938	PSORFIIEKIWCTN-RNFRBKRXSA-N	207.251	-1.377	0	40	BAAB	
COCC(=O)N[C@@H]1CN(CC(=O)O)C[C@H]1O	257292331	QLABMLFKZJKSHD-RNFRBKRXSA-N	232.236	-2.121	0	40	BAAB	
CNC(=O)[C@H]1CN(C(=O)CCOC)CCN1	257335455	YKFSFWBRSGQOAB-MRVPVSSYSA-N	229.280	-1.431	0	40	BAAB	
Cc1c(CCO)c(=O)n(C)n1S(C)(=O)=O	1393686	TWXBVHJCDATEOE-UHFFFAOYSA-N	234.277	-1.162	0	40	BAAB	
OC[C@@H](O)[C@@H]1OCO[C@H]([C@H](O)CO)C1O	18212988	ZQQVXOCXYXTYRF-HSXDQEQGSA-N	224.209	-3.205	0	40	BAAB	
C[S@](=O)c1nc2[nH]c(=O)cc(N)n2n1	49474279	VGIGQCAMSSSDLY-CQSZACIVSA-N	213.222	-1.263	0	40	BAAB	
CC(=O)N(C(C)=O)c1c(N)n(C)c(=O)[nH]c1=O	1629756	NWICHRKUDMJIDT-UHFFFAOYSA-N	240.219	-1.445	0	40	BAAB	
CC(C)[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)O	2686107	CWVFDJILMIIINC-BYPYZUCNSA-N	228.208	-1.021	0	40	BAAB	
C[C@@H]1CN([C@@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)NC1=O	12406764	FEYHMSUYKIMUAL-XUTVFYLZSA-N	244.247	-1.358	0	40	BAAB	
Cn1cc(S(=O)(=O)N2CC(N)C2)cn1	82591644	ZIUJLFQKTOFMTH-UHFFFAOYSA-N	216.266	-1.248	0	40	BAAB	
Cn1c(=O)[nH]c(=O)c2c1ncn2C[C@@H](O)CO	485735	CEQTZOYQHCHZTF-RXMQYKEDSA-N	240.219	-2.224	0	40	BAAB	biogenic
CCCNC(=O)C(=O)NCCN1CCOCC1	19831310	YGOBJRZJBZRWBQ-UHFFFAOYSA-N	243.307	-1.039	0	40	BAAB	
Cc1cn2c(nc1=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]12	33817736	WLLOAUCNUMYOQI-LKHWLPBLSA-N	240.215	-1.437	0	40	BAAB	
OC[C@H](O)C(O)(O)[C@@H](O)[C@H]1NCCS1	408722650	AMNMSYVFTZKENQ-ZLUOBGJFSA-N	225.266	-2.956	0	40	BAAB	
NCCNC(=O)n1cc(F)c(O)nc1=O	521824926	YPASCEIICCWTGJ-UHFFFAOYSA-N	216.172	-1.396	0	40	BAAB