smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NC1=NC(=O)CN1CCN1CC(=O)N=C1N	38647327	OWVNMJLUJPSCBU-UHFFFAOYSA-N	224.224	-2.700	0	30	BAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](F)[C@@H]1O	38917814	QAPRNMNSFDDVPY-YQXRAVKXSA-N	223.200	-2.100	0	30	BAAC	in-vitro
CN(CC(=O)OP(=O)(O)O)C(=N)N	5224774	KPXOWQOQJKGYRN-UHFFFAOYSA-N	211.114	-1.552	0	30	BAAC	
COCCOCCOCCS(N)(=O)=O	70048666	HZVIOSOGRMVCOC-UHFFFAOYSA-N	227.282	-1.046	0	30	BAAC	
CC1=N[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	301054641	DRHXTSWSUAJOJZ-RZUNNTJFSA-N	219.262	-1.041	0	30	BAAC	
O=C1NC(=O)[C@H](CCC[C@@H]2NC(=O)NC2=O)N1	33985986	TXZDBBPUMSRMHT-WHFBIAKZSA-N	240.219	-1.427	0	30	BAAC	
O=C1C2=C(OCCCN2)[C@@H](O)N1CCCO	140685819	YANKOFDRMXGUKA-SNVBAGLBSA-N	228.248	-1.249	0	30	BAAC	
CCNC1=N[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	245190549	PPAIMZHKIXDJRN-RZUNNTJFSA-N	248.304	-1.494	0	30	BAAC	
Cn1c(=O)n(C)c2c1c(=O)[nH]c(=O)n2C	6072309	VYWAXKRJTXENCY-UHFFFAOYSA-N	210.193	-1.736	0	30	BAAC	biogenic
CO[C@H]1O[C@@H]2CO[C@H](C)O[C@H]2[C@H](O)[C@H]1O	95630310	BSBOLIVKPWXZAN-ZLFMKPOPSA-N	220.221	-1.159	0	30	BAAC	
Nc1nc(=O)n([C@H]2CO[C@H](CO)O2)cc1F	6524219	RJKXXGNCKMQXTH-RITPCOANSA-N	231.183	-1.172	0	30	BAAC	
O=C1NC(=O)[C@@H]2[C@@H]1CC[C@H]1C(=O)NC(=O)[C@H]12	2265347430	SBKJMKDGFYETQV-JGWLITMVSA-N	222.200	-1.442	0	30	BAAC	
Nc1ncc(OS(=O)(=O)O)c(O)n1	238696390	LUYICPHPTAKKEH-UHFFFAOYSA-N	207.167	-1.054	0	30	BAAC	
CN(CC[C@H](N)C(N)=O)S(C)(=O)=O	688705617	VDIGGRZHYFGPJB-YFKPBYRVSA-N	209.271	-1.920	0	30	BAAC	
NC(=O)CNC(=O)CN1C[C@@H](O)CC1=O	38276557	GJOHDELICCIKOS-YFKPBYRVSA-N	215.209	-2.819	0	30	BAAC	
CO[C@H]1O[C@H]([C@H](N)O)[C@H](O)[C@H](O)[C@H]1O	299754849	YRDWRLGCHAKUAZ-GAMYMIBYSA-N	209.198	-3.283	0	30	BAAC	
N=C(N)NCCC[C@H](N)C(=O)NCC(N)=O	2560958	GNBSXHBKCDJFTP-YFKPBYRVSA-N	230.272	-2.822	0	30	BAAC	
NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	149390369	YTHLQSXFNUGOPY-RZUNNTJFSA-N	223.225	-3.238	0	30	BAAC	
C[N+]1=C2C=C(O)/C(=N\N=C(N)N)C=C2[C@@H](O)C1	38178745	KPOUTWIDLUWMPD-VIFPVBQESA-O	236.255	-1.545	0	30	BAAC	
C[C@@H]1C[C@H](O)N2C(=O)[C@@H]3NCN[C@@H]3N[C@H]2N1	2265379910	NUJHWVMMEOLTJU-XLKNOJSPSA-N	227.268	-2.753	0	30	BAAC	
C[C@@H](O[C@H]([C@@H](C)O)[C@H](O)[C@H](O)C=O)C(=O)O	96347164	SHCQKCKKXMAWFD-FMDGEEDCSA-N	236.220	-1.854	0	30	BAAC	
CC1(C)OC[C@]2(OC[C@H](O)[C@@H](O)[C@@H]2O)O1	5455037	NCPKAWHTYZABFG-XQXXSGGOSA-N	220.221	-1.422	0	30	BAAC	biogenic
CCS[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	22059174	XJFLTPWYCFDKGU-PEOQWYCYSA-N	238.261	-1.368	0	30	BAAC	
NC(=O)c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	34328983	NTSUITONPWOWHN-JXOAFFINSA-N	243.219	-2.407	0	30	BAAC	
CN1CNc2c(c(=O)n(C)c(=O)n2C)C1	104907	YLKLVAKFSMXHBG-UHFFFAOYSA-N	210.237	-1.101	0	30	BAAC	
CC(=O)N[C@H]1[C@H](CN)O[C@H](CO)[C@@H](O)[C@@H]1O	95921595	ANBBCMMVGYWHDV-KVEIKIFDSA-N	234.252	-3.069	0	30	BAAC	
CS(=O)(=O)O[C@H](C=O)[C@@H](O)[C@@H](O)CO	17286013	HWDWUFXVHOPSQW-JKUQZMGJSA-N	228.222	-2.756	0	30	BAAC	
COC(=O)C[C@H]1CS(=O)(=O)CCN1	87616536	LDOCSOCULSGGNH-LURJTMIESA-N	207.251	-1.064	0	30	BAAC	
Nc1ccc([C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)cc1N	13545990	YAYMFJWCRXEXGZ-YTWAJWBKSA-N	239.275	-1.422	0	30	BAAC	in-vitro
N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O	3973445	KFAGJPNFERWZJA-JKBXLQNXSA-N	217.152	-1.220	0	30	BAAC	in-vitro
O=C1N[C@@H]2[C@H](N1CO)N(CO)C(=O)N2CO	5131679	IQAIFQCNPCBECX-CRCLSJGQSA-N	232.196	-2.749	0	30	BAAC	
O=C1CN(CCN2CC(=O)NC2=O)C(=O)N1	5133261	HCBIJOURJUFTAA-UHFFFAOYSA-N	226.192	-1.910	0	30	BAAC	
NC(=O)c1ncnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	44136431	HAMRZKKGAOJPDG-AFCXAGJDSA-N	244.207	-3.012	0	30	BAAC	in-vitro
CSCC[C@@H]1NC(=O)[C@@H](CO)NC1=O	34217420	JOPNRSQAOCANMK-NTSWFWBYSA-N	218.278	-1.285	0	30	BAAC	
C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(N)=O	2560935	NKUHWWPUOXOIIR-CRCLSJGQSA-N	217.225	-1.832	0	30	BAAC	in-vitro
CC(=O)NCCNS(=O)(=O)CCC(=O)O	36746372	MVFCIVRTXUZUTP-UHFFFAOYSA-N	238.265	-1.483	0	30	BAAC	in-vitro
O=S(=O)(O)CCCN(CCO)CCO	5113404	PDFGVCYGRLLUDE-UHFFFAOYSA-N	227.282	-1.449	0	30	BAAC	
NC(=O)c1ncnn1[C@H](CO)OCCO	6119259	QLWQRQDPDSUODR-YFKPBYRVSA-N	216.197	-2.123	0	30	BAAC	
NS(=O)(=O)c1nc2ncncn2n1	39054593	IRPDHFAWUJOWPF-UHFFFAOYSA-N	200.183	-1.833	0	30	BAAC	
OCOCCOCCOCCOCOCO	5113669	SAVBORFLETUNGO-UHFFFAOYSA-N	240.252	-1.074	0	30	BAAC	
Nc1nc(=O)n([C@@H]2CO[C@@H](CO)O2)cc1F	29462015	RJKXXGNCKMQXTH-NTSWFWBYSA-N	231.183	-1.172	0	30	BAAC	
COC(=O)[C@@H]1CCS(=O)(=O)CC(=O)N1	1536221952	QBPKDNBDRJIINB-YFKPBYRVSA-N	221.234	-1.537	0	30	BAAC	
CSCC[C@H]1NC(=O)[C@H](CO)NC1=O	34217421	JOPNRSQAOCANMK-RITPCOANSA-N	218.278	-1.285	0	30	BAAC	
CC1(C)OC[C@H]([C@@H]2OC(=O)[C@H](O)[C@@H]2O)O1	115796366	JNTPPVKRHGNFKM-UCROKIRRSA-N	218.205	-1.215	0	30	BAAC	
C[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)[C@H](O)[C@H]1O	256014190	YSNABXSEHNLERR-OFQXIGDBSA-N	245.210	-1.396	0	30	BAAC	
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	3870208	YXJDFQJKERBOBM-MBMOQRBOSA-N	230.109	-2.465	0	30	BAAC	biogenic
O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O	1605297	NMAZZUSURHBTKP-IMJSIDKUSA-N	230.176	-2.081	0	30	BAAC	in-vitro
N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	6091553	NDGYFDPAEFUDKS-SHYZEUOFSA-N	227.220	-1.856	0	30	BAAC	
COC(=O)[C@]1(OC)C[C@@H](O)[C@H](O)[C@@H](CO)O1	299803431	PUXQJBPBWGJAMX-JAKMQLQISA-N	236.220	-1.995	0	30	BAAC	
NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3833811	FKWQEFWENKGUGF-VFUOTHLCSA-N	222.197	-3.545	0	30	BAAC	
N=C(N)NC(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)O1	95910931	VGUQMXPKKFTIJO-WDCZJNDASA-N	218.213	-2.353	0	30	BAAC	
CN(CC[C@@H](N)C(N)=O)S(C)(=O)=O	688705613	VDIGGRZHYFGPJB-RXMQYKEDSA-N	209.271	-1.920	0	30	BAAC	
CC1(C)OC[C@H]([C@H]2OC(=O)[C@H](O)[C@@H]2O)O1	22061618	JNTPPVKRHGNFKM-XZBKPIIZSA-N	218.205	-1.215	0	30	BAAC	in-vitro
O=C1CCN(C[C@H](O)[C@H](O)[C@H](O)CO)C(=O)N1	2384685	JWSUGQNEZOVPHT-BBVRLYRLSA-N	248.235	-2.997	0	30	BAAC	
CCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	56960281	IKXCHOUDIPZROZ-FKSUSPILSA-N	209.242	-2.968	0	30	BAAC	
CC(=O)OC[C@@H](O)COC[C@H](O)CO	5166178	YAXKICQBFWUCLI-SFYZADRCSA-N	208.210	-1.720	0	30	BAAC	
CC1(C)O[C@H]2CO[C@](O)(CO)[C@@H](O)[C@H]2O1	65743328	HSMPYYFZUMECON-BMLSCUAFSA-N	220.221	-1.422	0	30	BAAC	in-vitro
CCNC1=N[C@@H]2[C@H](O[C@H](CO)[C@H](O)[C@@H]2O)S1	106604057	PPAIMZHKIXDJRN-DWOUCZDBSA-N	248.304	-1.494	0	30	BAAC	in-vitro
N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)n1	1619004	NHKZSTHOYNWEEZ-GUMKFJOWSA-N	243.223	-2.826	0	30	BAAC	biogenic
O=C(O)CNC(P(=O)(O)O)P(=O)(O)O	33604980	PUOUFDPPEXJKCL-UHFFFAOYSA-N	249.052	-1.700	0	30	BAAC	
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2522601	IOWJRKAVLALBQB-IWGUZYHVSA-N	234.208	-2.261	0	30	BAAC	endogenous,in-man
CC1(C)O[C@H]2O[C@H]([C@H](O)CN)[C@H](O)[C@H]2O1	95921623	VQSYZAHTGHBFKW-OZRXBMAMSA-N	219.237	-1.457	0	30	BAAC	
COC(=O)[C@@]1(OC)C[C@H](O)[C@H](O)[C@@H](CO)O1	22063305	PUXQJBPBWGJAMX-VOQBNFLRSA-N	236.220	-1.995	0	30	BAAC	
O=C1NCC(F)=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	521806775	CDMIWPWVQHAYRB-WCTZXXKLSA-N	248.210	-1.739	0	30	BAAC	
CNS(=O)(=O)CCS(C)(=O)=O	34071460	DVFQVSRGDCPUHR-UHFFFAOYSA-N	201.269	-1.420	0	30	BAAC	in-vitro
CC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O	140704781	MLGREEGGYIPMSP-LXGUWJNJSA-N	206.194	-1.969	0	30	BAAC	
COC(=O)[C@H]1NCCN[C@H]1C(=O)OC	138859368	POMPAIRUFJZDOQ-OLQVQODUSA-N	202.210	-1.738	0	30	BAAC	
CC1(C)O[C@@H]2C(=O)OC[C@H](O)[C@@H](O)[C@@H]2O1	59732839	PLUGHARXLQYTAB-VZFHVOOUSA-N	218.205	-1.215	0	30	BAAC	
CC(=O)[C@]1(OCl)O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	585139088	SFBTYYNXEGMIOS-YTLSDQODSA-N	240.639	-1.057	0	30	BAAC	
CC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2265272121	FYTBMEIHHNSHKR-QKCLAQEOSA-N	236.264	-1.399	0	30	BAAC	
N=C(N)NCCNCCNCCNC(=N)N	38327561	RUJKAAOORWRICH-UHFFFAOYSA-N	230.320	-2.868	0	30	BAAC	
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	1675042	KWMLJOLKUYYJFJ-ZSNZIGRDSA-N	226.181	-4.132	0	30	BAAC	
CCO[C@@H]1O[C@H](CO)[C@@H](O)C(=O)[C@@H]1O	238269194	SRQUBKZEXFGSOP-HXOWADHMSA-N	206.194	-1.969	0	30	BAAC	biogenic
CSCC[C@H]1NC(=O)[C@@H](CO)NC1=O	34217419	JOPNRSQAOCANMK-PHDIDXHHSA-N	218.278	-1.285	0	30	BAAC	
COC(=O)[C@@H]1NCCN[C@H]1C(=O)OC	207895278	POMPAIRUFJZDOQ-PHDIDXHHSA-N	202.210	-1.738	0	30	BAAC	
CCNC1=N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1	245190548	PPAIMZHKIXDJRN-IMFYSGRJSA-N	248.304	-1.494	0	30	BAAC	in-vitro
O=C1N[C@@H]2C[C@](CO)(O1)[C@H](O)[C@H](O)[C@@H]2O	231937499	FTAQFNFNHWVZOF-HXUQBWEZSA-N	219.193	-2.688	0	30	BAAC	
NC(=O)c1ncnn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	44136438	HAMRZKKGAOJPDG-GUMKFJOWSA-N	244.207	-3.012	0	30	BAAC	in-vitro
C[C@H](O)[C@H](O)[C@@H]1CNc2c([nH]c(N)nc2=O)N1	5115872	UUJCZDAMSPXYEU-FKZODXBYSA-N	241.251	-1.700	0	30	BAAC	
CO[C@H]1[C@H](OC)N(CO)C(=O)N1CO	5998319	HLMMQBJMGNRPFQ-WDSKDSINSA-N	206.198	-1.431	0	30	BAAC	
N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1	36373787	NHKZSTHOYNWEEZ-XWJKOJJASA-N	243.223	-2.826	0	30	BAAC	in-vitro
CCCNS(=O)(=O)NC[C@H](N)C(=O)O	322932945	NTCHUCZITFIJAU-YFKPBYRVSA-N	225.270	-1.768	0	30	BAAC	
Nc1[nH]c(=O)[nH]c(=O)c1OS(=O)(=O)O	34623646	UAUOZUNAPONIDZ-UHFFFAOYSA-N	223.166	-2.173	0	30	BAAC	
[O-][n+]1nc2c(o1)CC[C@H]1N(O)CC[C@@]21O	39932612	YUMLBUSDNQNVOD-SVRRBLITSA-N	213.193	-1.095	0	30	BAAC	
CS(=O)(=O)c1cnn(C[C@H](O)CN)c1	725252970	QDWHDXQFVFZBQK-ZCFIWIBFSA-N	219.266	-1.394	0	30	BAAC	
COC(=O)/C=C1/NC[C@@H](O)CNC1=O	69186	VHLIOXFMEDVKDI-OVPLYUBASA-N	200.194	-1.876	0	30	BAAC	
CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5063421	XEMCIUAYUWMMMF-ULAWRXDQSA-N	224.209	-3.015	0	30	BAAC	
CC1(C)OC[C@@H]([C@H]2OC(=O)[C@H](O)[C@@H]2O)O1	391139	JNTPPVKRHGNFKM-VWDOSNQTSA-N	218.205	-1.215	0	30	BAAC	in-vitro
O=C1CCN(C[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)N1	263584096	JWSUGQNEZOVPHT-HAFWLYHUSA-N	248.235	-2.997	0	30	BAAC	
C[C@H](O)CN1CCN(CCNC[C@@H](C)O)CC1	19360528	XANQSUUVEHXZHA-NEPJUHHUSA-N	245.367	-1.045	0	30	BAAC	
CCS[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	95921539	XJFLTPWYCFDKGU-UQGZVRACSA-N	238.261	-1.368	0	30	BAAC	
CCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	101650039	ICIZNQNCGFFJFO-LFRCOYDSSA-N	236.220	-1.695	0	30	BAAC	
COCC(=O)Nc1c(N)n(C)c(=O)n(C)c1=O	39125351	KOTGONYZNWAUOK-UHFFFAOYSA-N	242.235	-1.749	0	30	BAAC	
O=C1N[C@@H]2C[C@](CO)(O1)[C@H](O)[C@@H](O)[C@H]2O	263615888	FTAQFNFNHWVZOF-USOLSPIOSA-N	219.193	-2.688	0	30	BAAC	
C[C@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O	35307764	GVUVRRPYYDHHGK-ACZMJKKPSA-N	216.237	-1.311	0	30	BAAC	endogenous,in-man
O=P(O)(O)OC[C@H](O)[C@H](O)c1cnc[nH]1	3869791	HFYBTHCYPKEDQQ-NTSWFWBYSA-N	238.136	-1.087	0	30	BAAC	biogenic
CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	242425547	BOFXVYGDIRCHEQ-RLZVPWTLSA-N	208.166	-2.475	0	30	BAAC	
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	96030134	YXJDFQJKERBOBM-LECHCGJUSA-N	230.109	-2.465	0	30	BAAC	biogenic
CN1C(=O)[C@@H]2[C@@H](N=CN2CCO)N(C)C1=O	44075967	UWIAQWILOQQQNZ-BQBZGAKWSA-N	226.236	-1.459	0	30	BAAC	
Cc1cn([C@@H]2CO[C@H](CO)[C@H]2O)c(=O)[nH]c1=O	3804420	PVDLLCLDSAFEFJ-PRJMDXOYSA-N	242.231	-1.862	0	30	BAAC	
CC1=N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1	12503897	DRHXTSWSUAJOJZ-IMFYSGRJSA-N	219.262	-1.041	0	30	BAAC	
CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O	13547934	IHKWXDCSAKJQKM-SRQGCSHVSA-N	230.264	-2.338	0	30	BAAC	in-vitro
C[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O1	38235525	GXGDQLJREOZCHI-ICCZOJKTSA-N	206.194	-1.813	0	30	BAAC	in-vitro
CO[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12	38996892	DZYXTNHARMEMSZ-OFPUPOEVSA-N	203.238	-1.828	0	30	BAAC	
CS[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O	33978767	OUTOXIQQVPNYPH-GKHCUFPYSA-N	210.251	-1.851	0	30	BAAC	
CC(=O)OCN1C(=O)[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	256001785	SMUHUOYMBLKKGC-RULNZFCNSA-N	215.205	-1.541	0	30	BAAC	
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	8551223	DSLZVSRJTYRBFB-ORZLYADOSA-N	210.138	-3.401	0	30	BAAC	endogenous,in-man
Nc1nc(=O)n([C@H]2CO[C@@H](CO)O2)cc1F	3810925	RJKXXGNCKMQXTH-PHDIDXHHSA-N	231.183	-1.172	0	30	BAAC	in-vitro
OCCN1CN(CO)C(=S)N(CO)C1	31333732	ZGUKXHGPXOTTSU-UHFFFAOYSA-N	221.282	-2.002	0	30	BAAC	in-vitro
N=C(N)NC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)O1	65739831	VGUQMXPKKFTIJO-UOWFLXDJSA-N	218.213	-2.353	0	30	BAAC	in-vitro
C[C@H](O)CNCCN1CCN(C[C@@H](C)O)CC1	22033525	XANQSUUVEHXZHA-NWDGAFQWSA-N	245.367	-1.045	0	30	BAAC	
[O-][n+]1nc2c(o1)CC[C@H]1N(O)CC[C@]21O	39932614	YUMLBUSDNQNVOD-HTRCEHHLSA-N	213.193	-1.095	0	30	BAAC	
CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1	521399860	VJDYJUMTHQXIJF-HTRCEHHLSA-N	235.261	-1.021	0	30	BAAC	
CN1C(=O)[C@@H]2[C@H](N=CN2CCO)N(C)C1=O	44075964	UWIAQWILOQQQNZ-NKWVEPMBSA-N	226.236	-1.459	0	30	BAAC	
COC(=O)[C@@H]1[C@H](N)[C@H](N)[C@H]1C(=O)OC	39085088	CFLOUYDTMGPNOA-OMMKOOBNSA-N	202.210	-1.767	0	30	BAAC	
CC(=O)OCN1C(=O)[C@H]2C[C@H]1[C@H](O)[C@@H]2O	256001784	SMUHUOYMBLKKGC-HSNKUXOKSA-N	215.205	-1.541	0	30	BAAC	
Cn1nc([C@@H]2C[C@@H](O)[C@@H](CN)C2)n(C)c1=O	708146612	PRXQMLINIVJHKE-XLPZGREQSA-N	226.280	-1.068	0	30	BAAC	
O=C1O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O1	95921622	DUPSKQDMZPNHOX-PQMKYFCFSA-N	206.150	-2.039	0	30	BAAC	
CCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	308389820	IKXCHOUDIPZROZ-YWIQKCBGSA-N	209.242	-2.968	0	30	BAAC	
CC(=O)NC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	39097995	PCXCXTZASITUBF-GDJKBKKHSA-N	218.253	-2.435	0	30	BAAC	in-vitro
O=C1NC(=O)[C@H]2[C@@H]1CC[C@@H]1C(=O)NC(=O)[C@H]12	2265347431	SBKJMKDGFYETQV-OMMKOOBNSA-N	222.200	-1.442	0	30	BAAC	
NS(=O)(=O)Nc1ncnc2nc[nH]c12	45817454	ZOPZTNPEGYFXIT-UHFFFAOYSA-N	214.210	-1.032	0	30	BAAC	
O=c1ccn([C@H]2CO[C@H](CCO)[C@H]2O)c(=O)[nH]1	96330834	VKQJUDFOCHHTFN-OOZYFLPDSA-N	242.231	-1.780	0	30	BAAC	
C[C@@H]1C[C@H](O)N2C(=O)[C@@H]3NCN[C@@H]3N[C@@H]2N1	2265379909	NUJHWVMMEOLTJU-WOCMDNMUSA-N	227.268	-2.753	0	30	BAAC	
COC(=O)/C=C1/NC[C@H](O)CNC1=O	69180	VHLIOXFMEDVKDI-KDXUVAGDSA-N	200.194	-1.876	0	30	BAAC	
Cn1cnnc1CCN1C(=O)NC(=O)C1=O	70961129	BWACCSOGTHQFIU-UHFFFAOYSA-N	223.192	-1.564	0	30	BAAC	in-vitro
O=S(=O)(O)N1CCN(CCO)CC1	34616752	CVSDWRGWBWLCLS-UHFFFAOYSA-N	210.255	-1.601	0	30	BAAC	
CC1(C)CN=C2NC(N)=NC(=O)[C@]2(O)N1	13526856	QKOOVICOCLIIKH-QMMMGPOBSA-N	211.225	-2.100	0	30	BAAC	
Cc1cn([C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)nc1N	44171339	XEBUITLLHBSNAH-XLPZGREQSA-N	240.263	-1.259	0	30	BAAC	
NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	12970896	WOUBWJAJSXAOIV-UHFFFAOYSA-N	236.274	-1.019	0	30	BAAC	
Cn1c(N2CC[C@H](N)C2)cc(=O)n(C)c1=O	725245183	FPWVNZNMBTWLTC-ZETCQYMHSA-N	224.264	-1.379	0	30	BAAC	
COCN1C(=O)N(CO)[C@@H](OC)[C@@H]1O	5701193	ZNLUHFSDKZRMES-WDSKDSINSA-N	206.198	-1.431	0	30	BAAC	
Cn1cnc2c1c(=O)n(CCO)c(=O)n2C	31554596	RXONRYRTUQKSNI-UHFFFAOYSA-N	224.220	-1.574	0	30	BAAC	
CS(=O)(=O)O[C@H](C=O)[C@H](O)[C@@H](O)CO	17286021	HWDWUFXVHOPSQW-KVQBGUIXSA-N	228.222	-2.756	0	30	BAAC	
CC(=O)OCN1C(=O)[C@H]2C[C@H]1[C@@H](O)[C@H]2O	100251623	SMUHUOYMBLKKGC-DKXJUACHSA-N	215.205	-1.541	0	30	BAAC	
O=C(O)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	2265385753	OVTOANLPEZTAIJ-WCTZXXKLSA-N	244.203	-1.807	0	30	BAAC	
CC1(C)OC[C@@H]([C@H]2OC(=O)[C@H](O)[C@H]2O)O1	103575601	JNTPPVKRHGNFKM-BDVNFPICSA-N	218.205	-1.215	0	30	BAAC	in-vitro
COC(=O)[C@@]1(OC)C[C@H](O)[C@H](O)[C@H](CO)O1	13435480	PUXQJBPBWGJAMX-BMLSCUAFSA-N	236.220	-1.995	0	30	BAAC	
O=CN1CCN(C(=O)C=CC(=O)O)CC1	28166964	DKNWGBJATURZNA-UHFFFAOYSA-N	212.205	-1.072	0	30	BAAC	
Nc1nc(OCCO)nc(OCCO)n1	44712507	OMHXPLFYQWATCP-UHFFFAOYSA-N	216.197	-1.804	0	30	BAAC	
O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O	44602227	SUNCWTXGGFSVJR-YDMGZANHSA-N	208.166	-3.652	0	30	BAAC	
C[C@@H](O)C(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O	82226552	SKJOWOZGYVXACQ-OZRXBMAMSA-N	236.220	-2.608	0	30	BAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](F)[C@@H]1O	96347212	QAPRNMNSFDDVPY-OMKQZNDVSA-N	223.200	-2.100	0	30	BAAC	
COC(=O)[C@@]1(OC)C[C@@H](O)[C@H](O)[C@@H](CO)O1	22063303	PUXQJBPBWGJAMX-JAGXHNFQSA-N	236.220	-1.995	0	30	BAAC	in-vitro
COC(=O)[C@@H]1[C@H](N)[C@H](N)[C@@H]1C(=O)OC	39085086	CFLOUYDTMGPNOA-FBXFSONDSA-N	202.210	-1.767	0	30	BAAC	
CN1C(=O)[C@H]2[C@@H](N=CN2CCO)N(C)C1=O	44075973	UWIAQWILOQQQNZ-RQJHMYQMSA-N	226.236	-1.459	0	30	BAAC	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1NCCS1	63607774	RCHUVONGFCEQNK-TXXZRHAASA-N	239.293	-2.915	0	30	BAAC	
B[C@H](O)CN(C[C@@H](B)O)C(F)(F)[C@](B)(O)F	267327700	OHSBXWMTMYCXPJ-MROZADKFSA-N	238.620	-3.967	0	30	BAAC	
C[C@@H](O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	675	MXRGZXBFSKSZPH-ZCFIWIBFSA-N	238.247	-1.186	0	30	BAAC	biogenic,in-man
C[C@]1(O)CC(=O)N[C@](C)(O)[C@H]1C(N)=O	255993726	OZXMSSBJQZYMRO-APQOSEDMSA-N	202.210	-1.933	0	30	BAAC	
C[C@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O	2547579	GWFWPFQFBPEFQN-RFZPGFLSSA-N	200.194	-1.146	0	30	BAAC	
NC(=S)NN[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	3126205	IPZPYSHFPHKLJM-MBMOQRBOSA-N	223.254	-3.237	0	30	BAAC	
CN(C)S(=O)(=O)N1CCO[C@@H](C(=O)O)C1	43703062	RMMHLQGQXNWUSH-ZCFIWIBFSA-N	238.265	-1.422	0	30	BAAC	
COC(=O)[C@H]1CNCC12CS(=O)(=O)C2	1535644985	IYAKTYGRIMPUPO-ZCFIWIBFSA-N	219.262	-1.206	0	30	BAAC	
CC1(C)O[C@H]2[C@H](O)[C@H](CO)O[C@@]2(CO)O1	5455052	AVVCILZWWPKOLD-XQXXSGGOSA-N	220.221	-1.422	0	30	BAAC	in-vitro
C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](N)C(=O)O	14592178	NSGOABPZARPCFM-UOWFLXDJSA-N	222.266	-1.068	0	30	BAAC	
Cc1cn2c(nc1=N)O[C@@H]1[C@H](O)[C@H](CO)O[C@H]12	256504584	KEVADKNLSHPHHV-YYWONIAYSA-N	239.231	-1.317	0	30	BAAC	
NC(=O)c1ncnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	44136434	HAMRZKKGAOJPDG-XWJKOJJASA-N	244.207	-3.012	0	30	BAAC	in-vitro
O=C(O)C[C@@H](C(=O)O)N1C(=O)C=CC1=O	39097359	XQAAZZNKYRVHBH-BYPYZUCNSA-N	213.145	-1.161	0	30	BAAC	
Cc1cncc([C@H](O)[C@H](O)[C@@H](O)CO)n1	14638267	JHZAQNFLUSEYDA-XHNCKOQMSA-N	214.221	-1.467	0	30	BAAC	biogenic
O=C1CCN(C[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)N1	263584097	JWSUGQNEZOVPHT-VMHSAVOQSA-N	248.235	-2.997	0	30	BAAC	
N=C(N)NCCC[C@H](NC=O)C(=O)O	38646125	MBDCBOQSTZRKJP-YFKPBYRVSA-N	202.214	-1.551	0	30	BAAC	endogenous,in-vitro
CC(C)(N)CCS(=O)(=O)C[C@@H](O)CO	95616688	LNAJXMRKUZEZLB-ZETCQYMHSA-N	225.310	-1.118	0	30	BAAC	
B[C@H](O)CN(C[C@H](B)O)C(F)(F)[C@@](B)(O)F	238790589	OHSBXWMTMYCXPJ-WDCZJNDASA-N	238.620	-3.967	0	30	BAAC	
O=C(O)/C=C\C(=O)NCCN1CCNC1=O	38643649	FROXAXDNCMRIDL-UPHRSURJSA-N	227.220	-1.231	0	30	BAAC	
O=S(=O)(O)CCCOC[C@@H](O)CO	96327985	ZLSAJCCSPHPUSF-LURJTMIESA-N	214.239	-1.366	0	30	BAAC	
CC1(C)CN=C2NC(N)=NC(=O)[C@@]2(O)N1	13526852	QKOOVICOCLIIKH-MRVPVSSYSA-N	211.225	-2.100	0	30	BAAC	
OC[C@@H]1CO[C@H](C[C@H]2OC[C@@H](CO)O2)O1	255973564	GDDKXLIRBQFWTN-HXFLIBJXSA-N	220.221	-1.156	0	30	BAAC	
OC[C@H]1O[C@H](O)C(F)(F)[C@@H](O)[C@@H]1O	31996785	SHBCJQOMZTUYEL-MBMOQRBOSA-N	200.137	-1.947	0	30	BAAC	
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1OC	5732183	NTTFSNRBMIOKLX-ZEBDFXRSSA-N	222.237	-1.259	0	30	BAAC	biogenic,in-vitro
C[C@H](O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	13209481	MXRGZXBFSKSZPH-LURJTMIESA-N	238.247	-1.186	0	30	BAAC	in-man
NC(=O)c1ncnn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	44136441	HAMRZKKGAOJPDG-ORKRIWSOSA-N	244.207	-3.012	0	30	BAAC	in-vitro
O=C1OCCN2CCOC(=O)[C@H](O)[C@@H]1OCC2	96329078	IGBGMNZJSGDIMG-SFYZADRCSA-N	245.231	-1.852	0	30	BAAC	
NC(=O)c1ncnn1[C@@H](CO)OCCO	6119258	QLWQRQDPDSUODR-RXMQYKEDSA-N	216.197	-2.123	0	30	BAAC	
O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	13519179	PTJWIQPHWPFNBW-JWXFUTCRSA-N	244.203	-2.783	0	30	BAAC	
CO[C@@H]1O[C@H](CO)[C@@H]2OC(=O)O[C@@H]2[C@H]1O	96347669	NJYOQQXXQNRVOI-XUUWZHRGSA-N	220.177	-1.385	0	30	BAAC	
NC1CN(S(=O)(=O)N2CCOCC2)C1	82591635	RZTYEJZYLLOPLS-UHFFFAOYSA-N	221.282	-1.794	0	30	BAAC	
N[C@H](CCn1ccc(=O)[nH]c1=O)C(=O)O	108328568	JRUDOTYRCSMXFT-RXMQYKEDSA-N	213.193	-1.661	0	30	BAAC	
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1	21981355	IWUCXVSUMQZMFG-KRJHYDBASA-N	244.207	-3.012	0	30	BAAC	in-vitro
NCCNCCNCCNCCNCCO	22591092	LWRORSVTLSYHQZ-UHFFFAOYSA-N	233.360	-2.704	0	30	BAAC	
OCNc1nc(NCO)nc(N(CO)CO)n1	5178905	ZHMXFGZXNLJXRI-UHFFFAOYSA-N	246.227	-2.699	0	30	BAAC	
COC(=O)CNCCN1CCN(C)CC1	125885827	HOIJEFUAGLMIGM-UHFFFAOYSA-N	215.297	-1.004	0	30	BAAC	in-vitro
COC[C@@H](O)[C@@H](OC)[C@H](OC)[C@H](O)CO	200292090	MWWIYUHBCFDGTR-FNCVBFRFSA-N	224.253	-1.623	0	30	BAAC	
COCN1C(=O)N(CO)[C@H](OC)[C@H]1O	5701190	ZNLUHFSDKZRMES-PHDIDXHHSA-N	206.198	-1.431	0	30	BAAC	
N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1C(=O)O	39084159	WKRJIPZAFMQIAC-NHYDCYSISA-N	210.167	-2.588	0	30	BAAC	
COC(=O)[C@@H]1[C@H](N)[C@@H](N)[C@@H]1C(=O)OC	238357974	CFLOUYDTMGPNOA-FSIIMWSLSA-N	202.210	-1.767	0	30	BAAC	
Nc1nc(NCO)nc(N(CO)CO)n1	38613528	PYOYNYIKNOJHFL-UHFFFAOYSA-N	216.201	-2.479	0	30	BAAC	
CCNC1=N[C@@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	35653217	PPAIMZHKIXDJRN-OZRXBMAMSA-N	248.304	-1.494	0	30	BAAC	
CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34287769	ITOWTHYPYGRTRL-ZEBDFXRSSA-N	222.237	-1.787	0	30	BAAC	
O=S1(=O)NCCN1C1CCNCC1	82655977	ZCOQZQCLODMUJU-UHFFFAOYSA-N	205.283	-1.112	0	30	BAAC	
OC[C@H](O)COCCOC[C@@H](O)CO	5113682	QLKSFCHONRVCOU-YUMQZZPRSA-N	210.226	-2.274	0	30	BAAC	
O=S(=O)(O)CCCOC[C@H](O)CO	96327984	ZLSAJCCSPHPUSF-ZCFIWIBFSA-N	214.239	-1.366	0	30	BAAC	
CCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	101650035	ICIZNQNCGFFJFO-GOXFSFIGSA-N	236.220	-1.695	0	30	BAAC	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](F)[C@@H]1O	44154715	QAPRNMNSFDDVPY-RZUNNTJFSA-N	223.200	-2.100	0	30	BAAC	in-vitro
N=C(N)NCCC[C@H](N)C(=O)OC(=O)CN	114049490	IGTMXSPGQHAVPN-YFKPBYRVSA-N	231.256	-2.395	0	30	BAAC	
CCS[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	396035652	XJFLTPWYCFDKGU-VGNSZIIUSA-N	238.261	-1.368	0	30	BAAC	
O=P(O)(O)OC[C@H](O)[C@@H](O)c1cnc[nH]1	3869790	HFYBTHCYPKEDQQ-WDSKDSINSA-N	238.136	-1.087	0	30	BAAC	biogenic,in-vitro
COC(=O)C[C@@H]1CS(=O)(=O)CCN1	87616534	LDOCSOCULSGGNH-ZCFIWIBFSA-N	207.251	-1.064	0	30	BAAC	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	114860032	YPZMPEPLWKRVLD-YPPKRKOXSA-N	210.182	-4.018	0	30	BAAC	
CC(=O)N[C@@H]1C(=O)O[C@H]([C@H](O)CO)[C@@H]1O	13544260	JYOPKUOOYNIILV-XZBKPIIZSA-N	219.193	-2.869	0	30	BAAC	in-vitro
CS[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	39098697	CKAAHCBAWAIEFK-KLGNZTTKSA-N	224.234	-1.758	0	30	BAAC	
B[C@H](O)CN(C[C@H](B)O)C(F)(F)[C@](B)(O)F	267327704	OHSBXWMTMYCXPJ-UOWFLXDJSA-N	238.620	-3.967	0	30	BAAC	
CCO[C@@H]1O[C@H](CO)[C@H](O)C(=O)[C@@H]1O	306413331	SRQUBKZEXFGSOP-HETMPLHPSA-N	206.194	-1.969	0	30	BAAC	biogenic
O=C(O)CNC[P@@](=O)(O)OC[C@H](O)CO	3646275	ZEEBBLHXZHVTJG-RXMQYKEDSA-N	243.152	-1.827	0	30	BAAC	
NC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4336575	NFLXFOWCDDYFIR-VFUOTHLCSA-N	238.265	-3.381	0	30	BAAC	
N[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)O)NC1=O	39085167	LOWQPNCJQIIDOO-UZBSEBFBSA-N	202.166	-2.012	0	30	BAAC	
O=C(O)[C@H](CO)NC(=O)[C@H]1C[C@H](O)CN1	34279056	UVSBYUFDCGZIMR-JKUQZMGJSA-N	218.209	-2.729	0	30	BAAC	endogenous,in-man
CC(=O)OC[C@@H](O)COC[C@@H](O)CO	5166179	YAXKICQBFWUCLI-YUMQZZPRSA-N	208.210	-1.720	0	30	BAAC	
Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	5116039	LXHOFEUVCQUXRZ-RRKCRQDMSA-N	243.219	-2.119	0	30	BAAC	in-vitro
C[C@H](OS(N)(=O)=O)[C@@H](C)OS(N)(=O)=O	6021108	GAGXXVRMSZDTMN-ZXZARUISSA-N	248.282	-1.796	0	30	BAAC	
CN(C)S(=O)(=O)N1CC(C(=O)O)C1	70569403	DHCXUFSJVYUONO-UHFFFAOYSA-N	208.239	-1.191	0	30	BAAC	
NC(=O)CNC(=O)CN1C[C@H](O)CC1=O	38276558	GJOHDELICCIKOS-RXMQYKEDSA-N	215.209	-2.819	0	30	BAAC	
CS(=O)(=O)NCc1nnc2n1CCOCC2	1535545199	GVWYMINOUCBYCH-UHFFFAOYSA-N	246.292	-1.100	0	30	BAAC	
O=C1CCC([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=NN1	255962051	AGHNFFAHVYDVOR-JYFAAPFMSA-N	230.220	-2.266	0	30	BAAC	
O=C1O[C@@H]([C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]1O	16136255	VIVCRCODGMFTFY-ZSNZIGRDSA-N	208.166	-3.652	0	30	BAAC	
CC[C@H](NC(=O)CNC(=O)CN)C(=O)O	40482323	WWXSGNZYWALCJN-YFKPBYRVSA-N	217.225	-1.959	0	30	BAAC	
O=C1CC[C@H](C(=O)OC[C@H](O)CO)N1	38605296	XWZPJRNVELUELY-PHDIDXHHSA-N	203.194	-1.839	0	30	BAAC	
O[C@@H]1CO[C@@H](C2=NC(=S)NC2)[C@@H]1O	223750244	XNBDYASHEOFVRX-PBXRRBTRSA-N	202.235	-1.564	0	30	BAAC	
NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1	3937906	LAOLDMMWVYDDID-KVQBGUIXSA-N	230.224	-2.248	0	30	BAAC	
O=[N+]([O-])OCC(CO)(CO)CO[N+](=O)[O-]	33985755	LHSHCLPXMPQXCS-UHFFFAOYSA-N	226.141	-1.626	0	30	BAAC	
O=C1O[C@@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]1O	101125302	VIVCRCODGMFTFY-XKTQNOIPSA-N	208.166	-3.652	0	30	BAAC	
C[C@H](O)[C@H](O)c1cnc2c(n1)N[C@@H](N)N[C@H]2O	215601136	RSBHTDDDFMWYDB-PLHRPBPQSA-N	241.251	-1.861	0	30	BAAC	
Cn1c(=N)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	102074796	PVWYCAIUGPUPJW-LKEWCRSYSA-N	241.247	-1.693	0	30	BAAC	
CNC(P(=O)(O)O)P(=O)(O)O	5996273	UTRWIBWHXZRMIB-UHFFFAOYSA-N	205.043	-1.155	0	30	BAAC	
N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O	59938636	OQKFRDVPXRVXBC-TXICZTDVSA-N	229.125	-2.499	0	30	BAAC	
Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	65734440	XCMNLQJDDNSSFQ-UOWFLXDJSA-N	244.207	-2.846	0	30	BAAC	in-vitro
COC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1	114414426	LABLQHSDOVOABF-RITPCOANSA-N	207.251	-1.066	0	30	BAAC	
COC(=O)CN1CC=CCNS1(=O)=O	238366525	MFJQHGDPGCSPPZ-UHFFFAOYSA-N	220.250	-1.134	0	30	BAAC	
CC(=O)Nc1c(=O)n(C)c(=O)n2c(C)n[nH]c12	100293468	LQRRWTNHPOGNNI-UHFFFAOYSA-N	237.219	-1.012	0	30	BAAC	
O=C1N[C@H]2[C@@H](N1CO)N(CO)C(=O)N2CO	5131672	IQAIFQCNPCBECX-UHNVWZDZSA-N	232.196	-2.749	0	30	BAAC	
N=C(NO)c1cn(CCO)c(=O)nc1O	409437632	AMBLMODDOGZAKP-UHFFFAOYSA-N	214.181	-1.755	0	30	BAAC	
CO[C@@H]1O[C@H]([C@@H](N)O)[C@H](O)[C@H](O)[C@H]1O	299754848	YRDWRLGCHAKUAZ-DOMFMGKQSA-N	209.198	-3.283	0	30	BAAC	
Nc1nc(=O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1	96031392	HPDXILRPBZRTHG-SHYZEUOFSA-N	227.220	-1.534	0	30	BAAC	in-vitro
C[C@H](O[C@H]([C@@H](C)O)[C@H](O)[C@H](O)C=O)C(=O)O	96347163	SHCQKCKKXMAWFD-OZRXBMAMSA-N	236.220	-1.854	0	30	BAAC	
O=C(O)C[C@H](C(=O)O)N1C(=O)C=CC1=O	39097360	XQAAZZNKYRVHBH-SCSAIBSYSA-N	213.145	-1.161	0	30	BAAC	
Cn1c(=O)c2cc3c(=O)n(C)c(=O)c3cc2c1=O	87590	KFRQIZZPJFOLEH-UHFFFAOYSA-N	244.206	-1.014	0	30	BAAC	
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1	11592714	IWUCXVSUMQZMFG-BWSHDJSZSA-N	244.207	-3.012	0	30	BAAC	
C[C@]1(O)CC(=O)N[C@@](C)(O)[C@H]1C(N)=O	255993727	OZXMSSBJQZYMRO-GEVIPFJHSA-N	202.210	-1.933	0	30	BAAC	
CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2516129	NFDYGNFETJVMSE-BQBZGAKWSA-N	218.253	-1.079	0	30	BAAC	endogenous,in-man
CO[C@]1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O1	77292974	RMDNYCYJUCKMFG-WREUEQLWSA-N	236.220	-1.839	0	30	BAAC	in-vitro
O=C1CC[C@@H](C(=O)OC[C@@H](O)CO)N1	38605300	XWZPJRNVELUELY-WDSKDSINSA-N	203.194	-1.839	0	30	BAAC	
C[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)[C@@H](O)[C@@H]1O	28002560	YSNABXSEHNLERR-LCAOHGEVSA-N	245.210	-1.396	0	30	BAAC	
COC(=O)[C@H]1O[C@H](OC)[C@@H](O)[C@H](O)[C@@H]1O	14515434	DCXMXXNUXSBWDI-PLIQXFOESA-N	222.193	-2.387	0	30	BAAC	
C[N+]1=C2C=C(O)/C(=N\NC(=N)N)C=C2[C@H](O)C1	38212370	KPOUTWIDLUWMPD-SECBINFHSA-O	236.255	-1.335	0	30	BAAC	
OCCNc1nnc(NCCO)nn1	2050032	UMBPEFLWWMZYPV-UHFFFAOYSA-N	200.202	-1.925	0	30	BAAC	
CCS[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	22059182	XJFLTPWYCFDKGU-XDUWNTRXSA-N	238.261	-1.368	0	30	BAAC	
COCN1C(=O)N(COC)[C@H](O)[C@@H]1O	31622930	LATROIIBXZFCTH-OLQVQODUSA-N	206.198	-1.431	0	30	BAAC	
NC(=S)NN[C@H]1OC[C@H](O)[C@H](O)[C@H]1O	43759606	IPZPYSHFPHKLJM-KLVWXMOXSA-N	223.254	-3.237	0	30	BAAC	
O=c1[nH]cc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	44608163	PTJWIQPHWPFNBW-BWBBJGPYSA-N	244.203	-2.783	0	30	BAAC	in-vitro
COC(=O)[C@@H]1CNCC12CS(=O)(=O)C2	1535644984	IYAKTYGRIMPUPO-LURJTMIESA-N	219.262	-1.206	0	30	BAAC	
C[C@H](O)[C@H](O)c1cnc2c(n1)N[C@@H](N)N[C@@H]2O	238791364	RSBHTDDDFMWYDB-DXAPVQPGSA-N	241.251	-1.861	0	30	BAAC	
O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	15218563	BVWXBDYZZFSXIL-CCXZUQQUSA-N	237.208	-3.538	0	30	BAAC	
COC(=O)[C@@H]1C[C@H](O)C[C@H](C(=O)OC)N1	389488965	PTNMRLPVJWDLHK-POBXSPIYSA-N	217.221	-1.186	0	30	BAAC	
O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	299754739	NGECPFWYOSEXMF-LECHCGJUSA-N	224.165	-3.924	0	30	BAAC	
O=C(O)COCC(=O)N[C@H]1CCCCNC1=O	153334	GSZQUZGOQDNDID-ZETCQYMHSA-N	244.247	-1.128	0	30	BAAC	
OC[C@H]1O[C@@H](O)C(F)(F)[C@@H](O)[C@@H]1O	5829934	SHBCJQOMZTUYEL-SQOUGZDYSA-N	200.137	-1.947	0	30	BAAC	
OCCO[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO	216797887	SJCDSVHTHMNLLY-ULAWRXDQSA-N	226.225	-3.569	0	30	BAAC	
Cn1cnc(S(N)(=O)=O)c1[N+](=O)[O-]	5544267	PSVBNWGDMOPOKM-UHFFFAOYSA-N	206.183	-1.024	0	30	BAAC	
B[C@H](O)CN(C[C@@H](B)O)C(F)(F)[C@@](B)(O)F	238790588	OHSBXWMTMYCXPJ-LMVFSUKVSA-N	238.620	-3.967	0	30	BAAC	
CC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	8551466	OVRNDRQMDRJTHS-SLBCVNJHSA-N	221.209	-3.078	0	30	BAAC	in-vitro
CO[C@@]1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O1	77292976	RMDNYCYJUCKMFG-JZHWRPJLSA-N	236.220	-1.839	0	30	BAAC	in-vitro
C[C@H](OS(N)(=O)=O)[C@H](C)OS(N)(=O)=O	6030199	GAGXXVRMSZDTMN-IMJSIDKUSA-N	248.282	-1.796	0	30	BAAC	
COC[C@@H]1[C@@H](C(=O)O)[C@H]1[C@H](N)C(=O)O	1493463	KIPYNMRUUNEIEA-AZGQCCRYSA-N	203.194	-1.009	0	30	BAAC	
O=C1N[C@@H]2C[C@](CO)(O1)[C@H](O)[C@@H](O)[C@@H]2O	231937494	FTAQFNFNHWVZOF-QOHYDMMQSA-N	219.193	-2.688	0	30	BAAC	
CC(=O)OCN1C(=O)[C@H]2C[C@H]1[C@H](O)[C@H]2O	256001786	SMUHUOYMBLKKGC-XAMCCFCMSA-N	215.205	-1.541	0	30	BAAC	
O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO	1529544	VJDOAZKNBQCAGE-LMVFSUKVSA-N	232.125	-2.829	0	30	BAAC	in-vitro
Cc1cn2c(nc1=N)O[C@H]1[C@@H]2O[C@H](CO)[C@H]1O	256504571	KEVADKNLSHPHHV-PULFBKJNSA-N	239.231	-1.317	0	30	BAAC	
C[C@]1(O)CC(=O)N[C@](C)(O)[C@@H]1C(N)=O	33607022	OZXMSSBJQZYMRO-MHSYXAOVSA-N	202.210	-1.933	0	30	BAAC	
O=C(O)[C@H](CCCCNCO)NCO	38633557	UNXCXNJUIFNKAN-ZETCQYMHSA-N	206.242	-1.311	0	30	BAAC	
CC1(C)O[C@H]2CO[C@@](O)(CO)[C@@H](O)[C@H]2O1	44699726	HSMPYYFZUMECON-AZRUVXNYSA-N	220.221	-1.422	0	30	BAAC	in-vitro
N[C@@H](CCn1ccc(=O)[nH]c1=O)C(=O)O	6119017	JRUDOTYRCSMXFT-YFKPBYRVSA-N	213.193	-1.661	0	30	BAAC	
CC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2265272120	FYTBMEIHHNSHKR-DMAGGPPCSA-N	236.264	-1.399	0	30	BAAC	
CCCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	36387027	UQRORFVVSGFNRO-DOLQZWNJSA-N	219.281	-1.454	0	30	BAAC	
OC[C@H]1CO[C@@H](C[C@H]2OC[C@@H](CO)O2)O1	38633147	GDDKXLIRBQFWTN-OJOKCITNSA-N	220.221	-1.156	0	30	BAAC	
O=C(C(CO)(CO)CO)C(CO)(CO)CO	33607690	JYQHEXIAVMIWFQ-UHFFFAOYSA-N	238.236	-3.518	0	30	BAAC	
O=c1ccn([C@@H]2[C@@H](O)CO[C@@H]2CCO)c(=O)[nH]1	144192582	RLKQJFHYLYXAEI-LKEWCRSYSA-N	242.231	-1.780	0	30	BAAC	
COC(=O)[C@@H]1[C@H](N)[C@@H](N)[C@H]1C(=O)OC	256124425	CFLOUYDTMGPNOA-BXKVDMCESA-N	202.210	-1.767	0	30	BAAC	
Cc1nn(CCS(N)(=O)=O)c(=O)o1	584879964	SPAWSNFTOACTBX-UHFFFAOYSA-N	207.211	-1.567	0	30	BAAC	
OCCNCCNCCN(CCO)CCO	22589795	FZESNTXZWKMSPC-UHFFFAOYSA-N	235.328	-2.556	0	30	BAAC	
OCCOCCOCCOCOCO	5113662	ZEAFLXVVHBSTHI-UHFFFAOYSA-N	210.226	-1.048	0	30	BAAC	
O=C1OCCN2CCOC(=O)[C@@H](OCC2)[C@@H]1O	96329076	IGBGMNZJSGDIMG-YUMQZZPRSA-N	245.231	-1.852	0	30	BAAC	
COC[C@@H](NC(=O)c1n[nH]c(N)n1)C(=O)O	88000909	UECIRUCWGOXALI-GSVOUGTGSA-N	229.196	-1.784	0	30	BAAC	
C[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)[C@H](O)[C@@H]1O	256014189	YSNABXSEHNLERR-FHTXDIHVSA-N	245.210	-1.396	0	30	BAAC	
CO[C@@H]1C[C@H](NC(=N)N)[C@H](O)[C@H](C)O1	306890899	WCGXFLNXPUEKFY-ZTYPAOSTSA-N	203.242	-1.020	0	30	BAAC	
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O	35307761	VBKIFHUVGLOJKT-IWGUZYHVSA-N	233.224	-2.861	0	30	BAAC	endogenous,in-vitro
NCCS(=O)(=O)N1CCNC(=O)C1	22212641	LRBDYHXMYQANLI-UHFFFAOYSA-N	207.255	-2.293	0	30	BAAC	
CCOC(=O)[C@H](N)c1cc(=O)[nH]c(=O)[nH]1	39097362	CDLCACARBIQOOQ-ZCFIWIBFSA-N	213.193	-1.374	0	30	BAAC	
CC(C)(N)CCS(=O)(=O)C[C@H](O)CO	95616687	LNAJXMRKUZEZLB-SSDOTTSWSA-N	225.310	-1.118	0	30	BAAC	
CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@H](O)[C@@H]1O	5167370	NELQYZRSPDCGRQ-MVIOUDGNSA-N	219.193	-2.869	0	30	BAAC	
O=C1NCCN1CCN1CCS(=O)(=O)CC1	20421607	PIYOYTHPCCPYKC-UHFFFAOYSA-N	247.320	-1.258	0	30	BAAC	
C[C@H](O)C(=O)OC[C@H](CO)OC(=O)[C@@H](C)O	38476167	PVSDCKDNZFNSMO-XVMARJQXSA-N	236.220	-1.805	0	30	BAAC	
COC(=O)[C@H](N)[C@H]1CCS(=O)(=O)C1	69553466	WOMMSVNQCQJFHE-NTSWFWBYSA-N	207.251	-1.079	0	30	BAAC	
C[C@@H](SC[C@H](N)C(=O)O)[C@@H](N)C(=O)O	14592180	NSGOABPZARPCFM-MROZADKFSA-N	222.266	-1.068	0	30	BAAC	
Cc1cncc([C@H](O)[C@@H](O)[C@@H](O)CO)n1	14638263	JHZAQNFLUSEYDA-CIUDSAMLSA-N	214.221	-1.467	0	30	BAAC	biogenic
Nc1ncnc(N)c1OS(=O)(=O)O	32213179	VNWIZGVHRMCFTD-UHFFFAOYSA-N	206.183	-1.177	0	30	BAAC	
CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34287768	ITOWTHYPYGRTRL-SYHAXYEDSA-N	222.237	-1.787	0	30	BAAC	
C[C@H](O)[C@H](O)c1cnc2c(n1)N[C@H](N)N[C@@H]2O	59395066	RSBHTDDDFMWYDB-DJRMLVEPSA-N	241.251	-1.861	0	30	BAAC	
O=C(NCO)NCCNC(=O)NCO	5178767	YPSAQVJMWGDIOA-UHFFFAOYSA-N	206.202	-2.516	0	30	BAAC	
O=C(O)c1cc(=O)n(CCO)c(=O)[nH]1	1005034	JUYJMQNDFCMXIL-UHFFFAOYSA-N	200.150	-1.773	0	30	BAAC	
C[C@H](O)[C@H](O)c1cnc2c(n1)N[C@H](N)N[C@H]2O	218297619	RSBHTDDDFMWYDB-NSNOHFSTSA-N	241.251	-1.861	0	30	BAAC	
COC(=O)[C@@H]1CCCN1S(N)(=O)=O	140932324	XSGWELHIWGRDPM-YFKPBYRVSA-N	208.239	-1.173	0	30	BAAC	
Cn1cc(CN2CCNCC2)c(=O)n(C)c1=O	82654023	POBUYPWPRRMHRZ-UHFFFAOYSA-N	238.291	-1.511	0	30	BAAC	
CN(C)S(=O)(=O)N1CCO[C@H](C(=O)O)C1	43703061	RMMHLQGQXNWUSH-LURJTMIESA-N	238.265	-1.422	0	30	BAAC	
C[C@H](O)C(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O	82226551	SKJOWOZGYVXACQ-TVNFTVLESA-N	236.220	-2.608	0	30	BAAC	
CCO[C@@H]1O[C@H](CO)[C@H](O)C(=O)[C@H]1O	306413604	SRQUBKZEXFGSOP-IXROVEORSA-N	206.194	-1.969	0	30	BAAC	biogenic
COC[C@@H]1[C@@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O	96347233	KIPYNMRUUNEIEA-KCDKBNATSA-N	203.194	-1.009	0	30	BAAC	
O=C(O)COCC(=O)NCCN1CCNC1=O	4324704	IBOXDPWBZIELIK-UHFFFAOYSA-N	245.235	-1.771	0	30	BAAC	
Nc1nc(N(CO)CO)nc(N(CO)CO)n1	38613531	WEAJVJTWVRAPED-UHFFFAOYSA-N	246.227	-3.134	0	30	BAAC	
COC(=O)[C@@H](N)[C@H]1CCS(=O)(=O)C1	69553468	WOMMSVNQCQJFHE-WDSKDSINSA-N	207.251	-1.079	0	30	BAAC	
COCN1C(=O)N(COC)[C@@H](O)[C@@H]1O	2033092	LATROIIBXZFCTH-WDSKDSINSA-N	206.198	-1.431	0	30	BAAC	
CN(CCO)S(=O)(=O)N1CCNCC1	37899650	JCXAVNKEYNYKCX-UHFFFAOYSA-N	223.298	-1.940	0	30	BAAC	in-vitro
Nc1nc2c(ncn2CC(CO)CO)c(=O)[nH]1	3600430	ANFNNSIOGODJDN-UHFFFAOYSA-N	239.235	-1.697	0	30	BAAC	biogenic,in-man
OCCOCC(COCCO)OCCO	3643565	UCYLROVJSUACAD-UHFFFAOYSA-N	224.253	-1.618	0	30	BAAC	
O=C1N[C@H]2[C@H](N1CO)N(CO)C(=O)N2CO	5131674	IQAIFQCNPCBECX-RFZPGFLSSA-N	232.196	-2.749	0	30	BAAC	
C[C@H](O)C(=O)NCCN1CCOCC1	57491099	CZCBZUXDBBSKLH-QMMMGPOBSA-N	202.254	-1.184	0	30	BAAC	in-vitro
Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1N	17175239	LUCHPKXVUGJYGU-BWZBUEFSSA-N	241.247	-1.225	0	30	BAAC	endogenous,in-man
C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(N)=O	2564476	NKUHWWPUOXOIIR-WHFBIAKZSA-N	217.225	-1.832	0	30	BAAC	in-vitro
CO[C@H]1[C@@H](OC)N(CO)C(=O)N1CO	5998204	HLMMQBJMGNRPFQ-OLQVQODUSA-N	206.198	-1.431	0	30	BAAC	
CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	118628885	LZFNFLTVAMOOPJ-ULQPCXBYSA-N	210.251	-1.851	0	30	BAAC	
N=C(N)NC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O1	96030432	VGUQMXPKKFTIJO-LMVFSUKVSA-N	218.213	-2.353	0	30	BAAC	
CCS[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O	5921873	AEVJVTKPYCQIIQ-FMDGEEDCSA-N	224.278	-1.461	0	30	BAAC	
N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1	35653286	NHKZSTHOYNWEEZ-ORKRIWSOSA-N	243.223	-2.826	0	30	BAAC	in-vitro
O=C1CC[C@@H](C(=O)OC[C@H](O)CO)N1	38605292	XWZPJRNVELUELY-RITPCOANSA-N	203.194	-1.839	0	30	BAAC	
C[C@H](O)CNCCNCCNCCN	22033517	GKCQLFULQJJWIF-VIFPVBQESA-N	204.318	-1.905	0	30	BAAC	
CO[C@@H]1C[C@H](NC(=N)N)[C@H](O)[C@@H](C)O1	306890897	WCGXFLNXPUEKFY-JRTVQGFMSA-N	203.242	-1.020	0	30	BAAC	
N[C@@H](CNC(=O)CP(=O)(O)O)C(=O)O	13542030	APNRRABVQKGHJL-VKHMYHEASA-N	226.125	-2.308	0	30	BAAC	in-vitro
C[C@@H](OS(N)(=O)=O)[C@@H](C)OS(N)(=O)=O	6036911	GAGXXVRMSZDTMN-QWWZWVQMSA-N	248.282	-1.796	0	30	BAAC	
C[C@H](O)CNCCN1CCN(C[C@H](C)O)CC1	19360822	XANQSUUVEHXZHA-RYUDHWBXSA-N	245.367	-1.045	0	30	BAAC	
C[C@@H](O)C(=O)NCCN1CCOCC1	57491102	CZCBZUXDBBSKLH-MRVPVSSYSA-N	202.254	-1.184	0	30	BAAC	in-vitro
C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	40470645	KYHSUPXEBSYFGK-JKUQZMGJSA-N	202.210	-1.620	0	30	BAAC	endogenous,in-vitro
CO[C@@H]1O[C@H]([C@H](N)O)[C@H](O)[C@H](O)[C@H]1O	299754850	YRDWRLGCHAKUAZ-NLZQRBTFSA-N	209.198	-3.283	0	30	BAAC	
N[C@H](CCC(=O)O)C(=O)NCP(=O)(O)O	2522678	ZLJRRFLZFIAXLY-SCSAIBSYSA-N	240.152	-1.570	0	30	BAAC	
C[C@H](O)C(=O)OC[C@@H](CO)OC(=O)[C@H](C)O	256090701	PVSDCKDNZFNSMO-LYFYHCNISA-N	236.220	-1.805	0	30	BAAC	
CS(C)(=O)=NS(=O)(=O)N1CCNCC1	238853378	JNKDVHCXMYEOJO-UHFFFAOYSA-N	241.338	-1.136	0	30	BAAC	
C[C@@H](O)CNCCNCCNCCNCCN	22032903	LQZFWZLHIHJDMC-LLVKDONJSA-N	247.387	-2.316	0	30	BAAC	
CCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	95921540	ICIZNQNCGFFJFO-KPRJIFDWSA-N	236.220	-1.695	0	30	BAAC	in-vitro
C[C@H](N)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	40470479	KYHSUPXEBSYFGK-HCWXCVPCSA-N	202.210	-1.620	0	30	BAAC	endogenous,in-man
N[C@@H](CC[S@@](=O)C[C@H](N)C(=O)O)C(=O)O	5131655	JNUGGJHCMRWUDV-YXXBVHOCSA-N	238.265	-2.051	0	30	BAAC	endogenous,in-man
COC(=O)[C@@H](N)[C@@H]1CCS(=O)(=O)C1	69553462	WOMMSVNQCQJFHE-RITPCOANSA-N	207.251	-1.079	0	30	BAAC	
COc1nc2c(=O)n(C)c(=O)n(C)c2n1C	380497597	CBHJMSXLURYMFV-UHFFFAOYSA-N	224.220	-1.021	0	30	BAAC	
NCCNC(=O)CCN1C(=O)C=CC1=O	90609872	LGOKQXDILYRQRS-UHFFFAOYSA-N	211.221	-1.624	0	30	BAAC	
CCNC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	137272630	IKXCHOUDIPZROZ-XAMCCFCMSA-N	209.242	-2.968	0	30	BAAC	
[N-]=[N+]=N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	96029128	URARQBMUQIRZQO-FDROIEKHSA-N	205.170	-1.903	0	30	BAAC	
[O-][n+]1nc2c(o1)CC[C@@H]1N(O)CC[C@]21O	39932615	YUMLBUSDNQNVOD-POYBYMJQSA-N	213.193	-1.095	0	30	BAAC	
C[C@@H]1C[C@H](O)N2C(=O)[C@@H]3NCN[C@H]3N[C@@H]2N1	2265379907	NUJHWVMMEOLTJU-ALXXOCQFSA-N	227.268	-2.753	0	30	BAAC	
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)n1	28463692	IWUCXVSUMQZMFG-JYXYDAPFSA-N	244.207	-3.012	0	30	BAAC	in-vitro
N=C(N)NC(=O)N[C@H]1C[C@H](O)[C@@H](CO)O1	97974409	VGUQMXPKKFTIJO-VPENINKCSA-N	218.213	-2.353	0	30	BAAC	
O=C1NC(=O)[C@H](CCC[C@H]2NC(=O)NC2=O)N1	33985985	TXZDBBPUMSRMHT-SYDPRGILSA-N	240.219	-1.427	0	30	BAAC	
CO[C@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O	95630309	BSBOLIVKPWXZAN-MVEQLIQHSA-N	220.221	-1.159	0	30	BAAC	
O=[S@@](O)O[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	101185867	RJNDHIKHLAMWHE-RXRWUWDJSA-N	243.237	-3.487	0	30	BAAC	in-vitro
OC[C@H]1OC2(CC=CC2)[C@@H](O)[C@@H](O)[C@@H]1O	34590820	LDRDDMHUMLNCJG-HXFLIBJXSA-N	216.233	-1.451	0	30	BAAC	
O=P(O)(O)OC[C@@H](O)[C@@H](O)c1cnc[nH]1	3869788	HFYBTHCYPKEDQQ-RITPCOANSA-N	238.136	-1.087	0	30	BAAC	endogenous,in-man
O=C1CCC([C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=NN1	255962052	AGHNFFAHVYDVOR-VCGXYPBASA-N	230.220	-2.266	0	30	BAAC	
COCN1C(=O)N(CO)[C@@H](OC)[C@H]1O	5701187	ZNLUHFSDKZRMES-RITPCOANSA-N	206.198	-1.431	0	30	BAAC	
O[C@@H]1C(Br)=C[C@H](O)[C@@H](O)[C@@H]1O	38293778	AGYFAAMKMRARQB-SLPGGIOYSA-N	225.038	-1.278	0	30	BAAC	
O=C(O)COCC(=O)N[C@@H]1CCCCNC1=O	153338	GSZQUZGOQDNDID-SSDOTTSWSA-N	244.247	-1.128	0	30	BAAC	
OC[C@H]1CO[C@H](C[C@H]2OC[C@@H](CO)O2)O1	255973565	GDDKXLIRBQFWTN-KZVJFYERSA-N	220.221	-1.156	0	30	BAAC	
CS[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	39098696	CKAAHCBAWAIEFK-GHQVIJFQSA-N	224.234	-1.758	0	30	BAAC	
CC(=O)NC[C@@H]1C[C@@H](C(=O)NN)C[C@@H]1O	399821415	WMWTXDUAFVNLQX-CSMHCCOUSA-N	215.253	-1.501	0	30	BAAC	
COC(=O)[C@H](N)[C@@H]1CCS(=O)(=O)C1	69553460	WOMMSVNQCQJFHE-PHDIDXHHSA-N	207.251	-1.079	0	30	BAAC	
CO[C@@H]1C[C@H](NC(=N)N)[C@@H](O)[C@H](C)O1	306890893	WCGXFLNXPUEKFY-AXMZGBSTSA-N	203.242	-1.020	0	30	BAAC	
CC1=N[C@@H]2[C@H](O[C@H](CO)[C@H](O)[C@@H]2O)S1	12503895	DRHXTSWSUAJOJZ-DWOUCZDBSA-N	219.262	-1.041	0	30	BAAC	
C[C@@H](O)CNCCN1CCN(C[C@@H](C)O)CC1	22032914	XANQSUUVEHXZHA-VXGBXAGGSA-N	245.367	-1.045	0	30	BAAC	
Nc1nc2c(ncn2CC[C@@H](O)CO)c(=O)[nH]1	1065	QOVUZUCXPAZXDZ-RXMQYKEDSA-N	239.235	-1.555	0	30	BAAC	biogenic,in-man
O=C1CCN(C[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)N1	141201003	JWSUGQNEZOVPHT-SHYZEUOFSA-N	248.235	-2.997	0	30	BAAC	
NC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2522619	UJTZHGHXJKIAOS-WHFBIAKZSA-N	233.224	-2.859	0	30	BAAC	endogenous,in-man
O=C1NC(=O)[C@@H]2[C@@H]1CC[C@H]1C(=O)NC(=O)[C@@H]12	2265347429	SBKJMKDGFYETQV-GUCUJZIJSA-N	222.200	-1.442	0	30	BAAC	
O=C(/C=C1/SC(=O)NC1=O)NCCO	255964973	BNVFJQWUPKFENN-ONEGZZNKSA-N	216.218	-1.038	0	30	BAAC	
O=C(O)CNC[P@@](=O)(O)OC[C@@H](O)CO	3646273	ZEEBBLHXZHVTJG-YFKPBYRVSA-N	243.152	-1.827	0	30	BAAC	
C[C@]1(O)CC(=O)N[C@@](C)(O)[C@@H]1C(N)=O	33607018	OZXMSSBJQZYMRO-DTLFHODZSA-N	202.210	-1.933	0	30	BAAC	
CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O	5431319	LKFJQOCOGNNTCY-BWZBUEFSSA-N	203.194	-1.923	0	30	BAAC	in-vitro
CSO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2265362162	UNVOFOZSBQKIDZ-VOQCIKJUSA-N	226.250	-1.919	0	30	BAAC	
OC[C@@H](O)COCCOC[C@H](O)CO	5113678	QLKSFCHONRVCOU-HTQZYQBOSA-N	210.226	-2.274	0	30	BAAC	
CSCC[C@@H]1NC(=O)[C@H](CO)NC1=O	34217422	JOPNRSQAOCANMK-WDSKDSINSA-N	218.278	-1.285	0	30	BAAC	
C[C@H](O)C(=O)OC[C@H](CO)OC(=O)[C@H](C)O	256090700	PVSDCKDNZFNSMO-ACZMJKKPSA-N	236.220	-1.805	0	30	BAAC	
C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C[C@@H](O)C(=O)N12	39097912	ZTOFEKMEJWZZEY-JKVYXWIHSA-N	217.221	-2.567	0	30	BAAC	
CC(=O)SCCNC(=O)CNC(=O)CN	5166976	KZIRCWGBYLITHB-UHFFFAOYSA-N	233.293	-1.543	0	30	BAAC	
O=C1N[C@@H]2C[C@](CO)(O1)[C@H](O)[C@H](O)[C@H]2O	263615887	FTAQFNFNHWVZOF-KYRVAOBLSA-N	219.193	-2.688	0	30	BAAC	
[O-][n+]1nc2c(o1)CC[C@@H]1N(O)CC[C@@]21O	39932613	YUMLBUSDNQNVOD-XPUUQOCRSA-N	213.193	-1.095	0	30	BAAC	
C[C@H]1NC(=O)[C@H](CCC(=O)O)NC1=O	98044236	GWFWPFQFBPEFQN-UHNVWZDZSA-N	200.194	-1.146	0	30	BAAC	
CC1(C)OC[C@H]([C@H]2OC(=O)[C@H](O)[C@H]2O)O1	1320161	JNTPPVKRHGNFKM-DBRKOABJSA-N	218.205	-1.215	0	30	BAAC	in-vitro
N[C@@H](CCCNC[C@H](N)C(=O)O)C(=O)O	86033555	BKYZUPUACXSQQT-WDSKDSINSA-N	219.241	-1.820	0	30	BAAC	endogenous,in-man
CS(=O)(=O)c1cnn(C[C@@H](O)CN)c1	725252969	QDWHDXQFVFZBQK-LURJTMIESA-N	219.266	-1.394	0	30	BAAC	
OC1(O)C(O)(O)C(O)(O)C(O)(O)C1(O)O	196557431	DYYJKUCFQJABMU-UHFFFAOYSA-N	230.125	-6.596	0	30	BAAC	
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(F)(F)C1	39097314	JTOMRSMMMDLWND-ALEPSDHESA-N	212.148	-1.047	0	30	BAAC	
COC(=O)[C@H]1CCS(=O)(=O)CC(=O)N1	1536221951	QBPKDNBDRJIINB-RXMQYKEDSA-N	221.234	-1.537	0	30	BAAC	
O=C(CS(=O)(=O)O)CS(=O)(=O)O	5178415	BFSIDIWZBQSIHF-UHFFFAOYSA-N	218.208	-1.669	0	30	BAAC	
O=CN(C=O)C(N(C=O)C=O)N(C=O)C=O	6731780	CCFXVAKBKAEVBD-UHFFFAOYSA-N	229.148	-2.886	0	30	BAAC	
CCN(CC(=O)O)[C@@H](OCCO)C(=O)O	199315461	WDMUTKHSPGKERR-ZETCQYMHSA-N	221.209	-1.188	0	30	BAAC	
O=C1NC(=O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)NC(=O)[C@H]12	2265347432	SBKJMKDGFYETQV-UNTFVMJOSA-N	222.200	-1.442	0	30	BAAC	
Nc1ccn([C@@H]2O[C@@H]3CO[C@H]2[C@@H]3O)c(=O)n1	13546344	KFZNTIYBDGWGGU-CCXZUQQUSA-N	225.204	-1.517	0	30	BAAC	in-vitro
COC(=O)[C@@H](N)CCCN(C(=N)N)[N+](=O)[O-]	83443885	OOLXFVMDIXZMAF-YFKPBYRVSA-N	233.228	-1.346	0	30	BAAC	
O=C1C2=C(OCCCN2)[C@H](O)N1CCCO	140685657	YANKOFDRMXGUKA-JTQLQIEISA-N	228.248	-1.249	0	30	BAAC	
Cn1c2c(c(=O)n(C)c1=O)NC(=O)CCN2	45819987	MPQHCMHLFDVWIM-UHFFFAOYSA-N	224.220	-1.162	0	30	BAAC	
CC(=O)C(N)(C(C)=O)C(N)(C(C)=O)C(C)=O	54967568	FRPJTGXMTIIFIT-UHFFFAOYSA-N	228.248	-1.263	0	30	BAAC	
O=C(NCCOCCO)NCCOCCO	147782248	NTVMILOZMRGPCB-UHFFFAOYSA-N	236.268	-1.697	0	30	BAAC	
OC[C@H](O)COCCOC[C@H](O)CO	31374710	QLKSFCHONRVCOU-OCAPTIKFSA-N	210.226	-2.274	0	30	BAAC	
CN(C)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	96331665	YWLWQPWGBZWCCB-DWOUCZDBSA-N	207.226	-2.652	0	30	BAAC	
O=C1N[C@@H]2[C@@H](N1CO)N(CO)C(=O)N2CO	5131676	IQAIFQCNPCBECX-WHFBIAKZSA-N	232.196	-2.749	0	30	BAAC	
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	96030494	XCMNLQJDDNSSFQ-VPENINKCSA-N	244.207	-2.846	0	30	BAAC	in-vitro
C=CC(=O)N(CO)CN(CO)C(=O)C=C	5157519	ZGRZYEIIQUWUFZ-UHFFFAOYSA-N	214.221	-1.127	0	30	BAAC	
O=C(O)CCC(=O)NCCN1CCNC1=O	4324703	KFMVWANSQMQXOL-UHFFFAOYSA-N	229.236	-1.007	0	30	BAAC	
OC[C@@]12BBBBB[C@@](CO)(BBBB1)B2	309378465	ITQOZLLUBLCVAO-ZXZARUISSA-N	204.290	-7.084	0	30	BAAC	
C[C@H](O)CNCCNCCNCCNCCN	22033513	LQZFWZLHIHJDMC-NSHDSACASA-N	247.387	-2.316	0	30	BAAC	
Cc1cn2c(nc1=N)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]12	256504566	KEVADKNLSHPHHV-JXOAFFINSA-N	239.231	-1.317	0	30	BAAC	
Cn1cc(S(N)(=O)=O)cc1C(=O)C(N)=O	238855838	SXPKWTZNLULIRE-UHFFFAOYSA-N	231.233	-1.660	0	30	BAAC	
CC1(C)O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H]2O1	5227259	BGGCXQKYCBBHAH-SLBCVNJHSA-N	220.221	-1.423	0	30	BAAC	
OCCOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	59838895	XVGMUUXDFMGIMI-ULAWRXDQSA-N	226.225	-3.569	0	30	BAAC	
O=C(O)[C@H](CO)NC(=O)[C@H]1C[C@@H](O)CN1	34279057	UVSBYUFDCGZIMR-PBXRRBTRSA-N	218.209	-2.729	0	30	BAAC	endogenous,in-man
CN(C)c1c(CO)c(=O)n(C)c(=O)n1C	238857052	XXAUCHSADUACCC-UHFFFAOYSA-N	213.237	-1.358	0	30	BAAC	
Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1F	5783867	IDYKCXHJJGMAEV-FSDSQADBSA-N	245.210	-1.395	0	30	BAAC	
CCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	267326278	ICIZNQNCGFFJFO-PPSQTFTMSA-N	236.220	-1.695	0	30	BAAC	
Cn1c2c(c(=O)n(C)c1=O)CN(CCO)CN2	104934	UYKYDGFOTUIJDR-UHFFFAOYSA-N	240.263	-1.739	0	30	BAAC	
O=P(O)(O)C1=C[C@@H](O)[C@H](O)[C@@H](O)C1	39097075	MBZWBYCMRVPEOE-SRQIZXRXSA-N	210.122	-1.466	0	30	BAAC	
CC(=O)N[C@H]1NC[C@H](C(=O)O)C[C@@H]1O	5167363	HSRHUOVPONIGIS-DSYKOEDSSA-N	202.210	-1.496	0	30	BAAC	
O=C(O)CC(C(=O)O)(C(=O)O)C(=O)O	112964215	HFKBPAKZRASAGX-UHFFFAOYSA-N	206.106	-1.299	0	30	BAAC	
NC(=O)NCCC[C@H](NC=O)C(=O)O	38646121	ZKAPYXOGIYHULU-YFKPBYRVSA-N	203.198	-1.366	0	30	BAAC	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O	2560921	URVBDBIOOXPLAW-ZLUOBGJFSA-N	230.268	-2.172	0	30	BAAC	
N[C@@H](CCCNC[C@@H](N)C(=O)O)C(=O)O	86033568	BKYZUPUACXSQQT-NTSWFWBYSA-N	219.241	-1.820	0	30	BAAC	endogenous,in-man
C[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O	40470646	KYHSUPXEBSYFGK-ZLUOBGJFSA-N	202.210	-1.620	0	30	BAAC	endogenous,in-vitro
COC(=O)C[C@@H](N)[C@H](C(=O)O)[C@H](C)O	139349943	PSXSADQBHNHUIF-HBPOCXIASA-N	205.210	-1.042	0	30	BAAC	
NCCCNCCN1CCN(CCCN)CC1	225049737	ZXLOSCMUOJVLDX-UHFFFAOYSA-N	243.399	-1.109	0	30	BAAC	
O=C1NC(=O)[C@@H](CCC[C@H]2NC(=O)NC2=O)N1	33985984	TXZDBBPUMSRMHT-RFZPGFLSSA-N	240.219	-1.427	0	30	BAAC	
CCCCNC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O	39098039	FRXYSCXRMVZCIC-KYXWUPHJSA-N	218.297	-1.569	0	30	BAAC	
COC[C@H]1[C@H]([C@H](N)C(=O)O)[C@H]1C(=O)O	13475456	KIPYNMRUUNEIEA-BXKVDMCESA-N	203.194	-1.009	0	30	BAAC	
COC(=O)C1=C(C(=O)OC)[C@@H](O)OC1=O	21993188	HBZKCCZKZURCNR-ZETCQYMHSA-N	216.145	-1.496	0	30	BAAC	
N/C=N/C(=O)N(N)c1cccc(B(O)O)c1	223655485	ZMVIFPUMJAYHOB-UHFFFAOYSA-N	222.013	-1.847	0	30	BAAC	
CS(=O)(=O)CC(N)CS(C)(=O)=O	2265384681	IIGHMNPASVAAIM-UHFFFAOYSA-N	215.296	-1.597	0	30	BAAC	
C[C@@H]1C[C@H](O)N2C(=O)[C@@H]3NCN[C@H]3N[C@H]2N1	2265379908	NUJHWVMMEOLTJU-PPSQTFTMSA-N	227.268	-2.753	0	30	BAAC	
N=C(N)NC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	5438036	KSNSQOVBNYYHLW-MGCNEYSASA-N	234.212	-3.382	0	30	BAAC	in-vitro
O=C1CC(=O)O[B-]2(O1)OC(=O)CC(=O)O2	201258343	NSCSNFWPCUWDQZ-UHFFFAOYSA-N	214.902	-1.598	0	30	BAAC	
COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O	1493465	KIPYNMRUUNEIEA-FSIIMWSLSA-N	203.194	-1.009	0	30	BAAC	
O=C(O)[C@H](CO)NC(=O)[C@@H]1C[C@@H](O)CN1	34279055	UVSBYUFDCGZIMR-SRQIZXRXSA-N	218.209	-2.729	0	30	BAAC	endogenous,in-man
CO[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12	38951335	XJCVSLVVHTZUMX-OFPUPOEVSA-N	203.238	-1.828	0	30	BAAC	
O=c1ncc(F)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	299803227	BISROEGZKWHITE-XAMCCFCMSA-N	246.194	-2.006	0	30	BAAC	
CCS[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	102213155	XJFLTPWYCFDKGU-PLIQXFOESA-N	238.261	-1.368	0	30	BAAC	
C[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O	98044235	GWFWPFQFBPEFQN-CRCLSJGQSA-N	200.194	-1.146	0	30	BAAC	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1NCCS1	63607772	RCHUVONGFCEQNK-TVNFTVLESA-N	239.293	-2.915	0	30	BAAC	
CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	3645756	BOFXVYGDIRCHEQ-NRGGUMNKSA-N	208.166	-2.475	0	30	BAAC	
CO[C@@H]1[C@@H](OC)N(CO)C(=O)N1CO	5998224	HLMMQBJMGNRPFQ-PHDIDXHHSA-N	206.198	-1.431	0	30	BAAC	
NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1	13541500	BXNPPNGZGCSIBK-LURJTMIESA-N	211.225	-2.119	0	30	BAAC	
Cn1c2c(c(=O)n(C)c1=O)NC(=O)CN2	39219375	CXTFFJRORYKAQD-UHFFFAOYSA-N	210.193	-1.552	0	30	BAAC	
CSO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2265362161	UNVOFOZSBQKIDZ-PZRMXXKTSA-N	226.250	-1.919	0	30	BAAC	
COC(=O)[C@H]1NCCN[C@@H]1C(=O)OC	207895319	POMPAIRUFJZDOQ-WDSKDSINSA-N	202.210	-1.738	0	30	BAAC	
Nc1nc(=O)[nH]cc1OS(=O)(=O)O	238615277	CTEIHQQURIEKTB-UHFFFAOYSA-N	207.167	-1.466	0	30	BAAC	
C[C@@H](O)CNCCNCCNCCN	22032906	GKCQLFULQJJWIF-SECBINFHSA-N	204.318	-1.905	0	30	BAAC	
CS(=O)(=O)CCCS(N)(=O)=O	63015606	QAZZSBPFRXXQPY-UHFFFAOYSA-N	201.269	-1.290	0	30	BAAC	
O=P(O)(O)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	22049133	XYTKBMAMGDBXPU-SLPGGIOYSA-N	244.136	-2.423	0	30	BAAC	in-vitro
CCOC(=O)[C@@H](N)c1cc(=O)[nH]c(=O)[nH]1	39097364	CDLCACARBIQOOQ-LURJTMIESA-N	213.193	-1.374	0	30	BAAC	
Cc1cn2c(nc1=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@@H]12	44167250	WLLOAUCNUMYOQI-AZRUVXNYSA-N	240.215	-1.437	0	30	BAAC	
COC(=O)C1=C(C(=O)OC)[C@H](O)OC1=O	21993191	HBZKCCZKZURCNR-SSDOTTSWSA-N	216.145	-1.496	0	30	BAAC	
Nc1nc(=O)c(OS(=O)(=O)O)c(N)[nH]1	238790289	WFEDXQAVQVSDEW-UHFFFAOYSA-N	222.182	-1.884	0	30	BAAC	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)c1	4064545	OGADSZTVCUXSOK-SFKDOBOXSA-N	242.231	-1.958	0	30	BAAC	biogenic
C[C@H](N)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O	40470477	KYHSUPXEBSYFGK-KVQBGUIXSA-N	202.210	-1.620	0	30	BAAC	endogenous,in-man
Cc1cn2c(nc1=N)O[C@H]1[C@@H]2O[C@@H](CO)[C@H]1O	256504577	KEVADKNLSHPHHV-SZACMFPPSA-N	239.231	-1.317	0	30	BAAC	
C[C@@H]1N[C@H](CCP(=O)(O)O)[C@@H](O)[C@@H]1O	39096116	SQCCSCCORGBPNM-BDVNFPICSA-N	225.181	-1.364	0	30	BAAC	
CO[C@H]1O[C@H]([C@@H](N)O)[C@H](O)[C@H](O)[C@H]1O	299754847	YRDWRLGCHAKUAZ-ARYBSUEZSA-N	209.198	-3.283	0	30	BAAC	
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	113514511	YPZMPEPLWKRVLD-PAMBMQIZSA-N	210.182	-4.018	0	30	BAAC	
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	3870207	YXJDFQJKERBOBM-STGXQOJASA-N	230.109	-2.465	0	30	BAAC	biogenic
O=S(=O)(O)CCNCCS(=O)(=O)O	34064402	ZJYQOYJVWWXEQA-UHFFFAOYSA-N	233.267	-1.648	0	30	BAAC	
Cc1cncc([C@H](O)[C@H](O)[C@H](O)CO)n1	86038873	JHZAQNFLUSEYDA-HRDYMLBCSA-N	214.221	-1.467	0	30	BAAC	biogenic
O=[S@@](O)O[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	44608383	RJNDHIKHLAMWHE-PHYPRBDBSA-N	243.237	-3.487	0	30	BAAC	in-vitro
COC[C@H](NC(=O)c1n[nH]c(N)n1)C(=O)O	88000908	UECIRUCWGOXALI-VKHMYHEASA-N	229.196	-1.784	0	30	BAAC	
CC(=O)OC[C@H](O)COC[C@@H](O)CO	5166146	YAXKICQBFWUCLI-JGVFFNPUSA-N	208.210	-1.720	0	30	BAAC	
COC(=O)[C@@]1(OC)C[C@@H](O)[C@H](O)[C@H](CO)O1	13435483	PUXQJBPBWGJAMX-UTSKPXGSSA-N	236.220	-1.995	0	30	BAAC	
OCOCCOCCOCCOCO	5113663	XTLHWSJNRCIWOK-UHFFFAOYSA-N	210.226	-1.048	0	30	BAAC	
Nc1ccc([C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)cc1	5933433	SQENVZNKXLCDLF-YTWAJWBKSA-N	224.260	-1.004	0	30	BAAC	in-vitro
O=C(O)[C@H](CO)NC(=O)[C@@H]1C[C@H](O)CN1	34279054	UVSBYUFDCGZIMR-ZLUOBGJFSA-N	218.209	-2.729	0	30	BAAC	endogenous,in-man
CC1(C)O[C@@H]2C(=O)N(N)C[C@@H](O)[C@@H]2O1	39105096	BLLXIUDADQROCE-SRQIZXRXSA-N	202.210	-1.417	0	30	BAAC	
O=S1(=O)CC(O)(O)CS(=O)(=O)C1	5082467	CZJJLJZPCBCYAD-UHFFFAOYSA-N	216.236	-2.532	0	30	BAAC	
COC(=O)C1(N2CCNCC2)COC1	87597756	JAYJGEQVGGXCAY-UHFFFAOYSA-N	200.238	-1.166	0	30	BAAC	
OC[C@@H]1CO[C@H](C[C@@H]2OC[C@@H](CO)O2)O1	238790831	GDDKXLIRBQFWTN-BGZDPUMWSA-N	220.221	-1.156	0	30	BAAC	
Cc1cncc([C@H](O)[C@@H](O)[C@H](O)CO)n1	86038887	JHZAQNFLUSEYDA-VGMNWLOBSA-N	214.221	-1.467	0	30	BAAC	biogenic
[N-]=[N+]=NCC(=O)NCC(=O)NCC(=O)O	218914254	JAMMEZNHAILDJV-UHFFFAOYSA-N	215.169	-1.386	0	30	BAAC	
O=C1CC[C@@H](C(=O)O[SiH](CO)CO)N1	263590118	YFFSFCSZGRHRCG-YFKPBYRVSA-N	219.269	-2.405	0	30	BAAC	
CC(=O)OC[C@H](O)COC[C@H](O)CO	5166145	YAXKICQBFWUCLI-HTQZYQBOSA-N	208.210	-1.720	0	30	BAAC	
NCCNCCNCCN1CCNCC1	22590349	LPOUQGUYVMSQOH-UHFFFAOYSA-N	215.345	-1.971	0	30	BAAC	
CO[C@]12CCC(=O)N1C[C@H](O)[C@H](O)[C@@H]2O	39040071	UCYUNVMMPYEBEI-ZITKLIBNSA-N	217.221	-1.952	0	30	BAAC	
COCCNC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12	96327117	VQZFDAFKPHSWFZ-RCZSTQMZSA-N	246.307	-2.238	0	30	BAAC	
COC(=O)C[C@@H](N)[C@H](C(=O)O)[C@@H](C)O	139350055	PSXSADQBHNHUIF-WYDQCIBASA-N	205.210	-1.042	0	30	BAAC	
O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	238790938	SUNCWTXGGFSVJR-SXUWKVJYSA-N	208.166	-3.652	0	30	BAAC	
CC1(O)CN(C(=O)c2c[nH]c(=O)[nH]c2=O)C1	84353025	DHTKXDGLADQUSL-UHFFFAOYSA-N	225.204	-1.730	0	30	BAAC	
CC(=O)N1CCC[C@](O)(CC(=O)NN)C1	399596642	NXGCTNNJIQKVOO-VIFPVBQESA-N	215.253	-1.260	0	30	BAAC	
N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O	59938637	OQKFRDVPXRVXBC-AIHAYLRMSA-N	229.125	-2.499	0	30	BAAC	
CN(CC(=O)O)C(=O)CNC(=O)CN	1576193	WTUVOOODVFIARR-UHFFFAOYSA-N	203.198	-2.396	0	30	BAAC	in-vitro
CC[C@@H](NC(=O)CNC(=O)CN)C(=O)O	40482324	WWXSGNZYWALCJN-RXMQYKEDSA-N	217.225	-1.959	0	30	BAAC	
CCNC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	308389818	IKXCHOUDIPZROZ-DKXJUACHSA-N	209.242	-2.968	0	30	BAAC	
CN1C(=O)CO[C@H](C(N)=O)[C@H]1c1cnn(C)c1	407965759	PLYVDTWCTLCLAI-BDAKNGLRSA-N	238.247	-1.196	0	30	BAAC	
COCN1C(=O)N(CO)[C@H](OC)[C@@H]1O	5701196	ZNLUHFSDKZRMES-NTSWFWBYSA-N	206.198	-1.431	0	30	BAAC	
NC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5131877	FKWQEFWENKGUGF-DVKNGEFBSA-N	222.197	-3.545	0	30	BAAC	
CS(=O)(=O)[C@H]1CC1(C(=O)O)C(=O)O	536952246	PGBGBZSNXSBKQU-VKHMYHEASA-N	208.191	-1.041	0	30	BAAC	in-vitro
CNCC(=O)NC(C)(NC(=O)CNC)C(=O)O	39135860	OMOJZNNIZYLAQJ-UHFFFAOYSA-N	246.267	-2.542	0	30	BAAC	
O=C1CC[C@H](C(=O)OC[C@@H](O)CO)N1	38605304	XWZPJRNVELUELY-NTSWFWBYSA-N	203.194	-1.839	0	30	BAAC	
CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	95921615	LWYDKUAWJKUSJT-FMDGEEDCSA-N	220.225	-3.111	0	30	BAAC	
Cn1c(=O)c2c(O)cc(=O)n(C)c2n(C)c1=O	161548	ZTEWURHNRLGQKN-UHFFFAOYSA-N	237.215	-1.359	0	30	BAAC	
O=C1O[C@](O)([C@@H](O)C(=O)O)[C@H](O)[C@H]1O	88466486	SZHSHWNTCPLDGC-XQOIJOSQSA-N	208.122	-3.601	0	30	BAAC	
C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	5273553	YIJVJUARZXCJJP-UHNVWZDZSA-N	200.194	-1.146	0	30	BAAC	
C[C@@](Cn1ccnn1)([C@@H](N)C(=O)O)[S@](=O)O	140870774	HTKDZWPPZOALOH-CAHLUQPWSA-N	248.264	-1.330	0	30	BAAC	
C[C@H](SC[C@H](N)C(=O)O)[C@@H](N)C(=O)O	5763242	NSGOABPZARPCFM-VAYJURFESA-N	222.266	-1.068	0	30	BAAC	biogenic
CN1C(=O)[C@H]2[C@H](N=CN2CCO)N(C)C1=O	44075970	UWIAQWILOQQQNZ-RNFRBKRXSA-N	226.236	-1.459	0	30	BAAC	
CN(C)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5688736	PQMRMTZIBKYCLH-MVIOUDGNSA-N	223.225	-3.490	0	30	BAAC	
OC[C@H]1O[C@H](N2CCCCC2)[C@H](O)[C@H]1O	39097848	ZKAUOGATHKJTLF-RGOKHQFPSA-N	217.265	-1.089	0	30	BAAC	
CC(=O)NC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	83260603	ZZYSBICZTKUVNL-CBQIKETKSA-N	221.209	-3.078	0	30	BAAC	
COCN1C(=O)N(COC)[C@H](O)[C@H]1O	2033093	LATROIIBXZFCTH-PHDIDXHHSA-N	206.198	-1.431	0	30	BAAC	
O=C(O)CNCCN(CCO)CC(=O)O	34064669	GGPOOYCXZKBMSR-UHFFFAOYSA-N	220.225	-1.961	0	30	BAAC	
O=S(=O)(N1CCNCC1)N1CC(O)C1	306679798	IUQSDKKMZDUZFU-UHFFFAOYSA-N	221.282	-2.187	0	30	BAAC	
O=P(O)(O)OC[C@@H](O)[C@H](O)c1cnc[nH]1	3869789	HFYBTHCYPKEDQQ-PHDIDXHHSA-N	238.136	-1.087	0	30	BAAC	biogenic
Cn1c(N)c(NC(=O)CO)c(=O)[nH]c1=O	39097567	PBWZCCFHZPAODI-UHFFFAOYSA-N	214.181	-2.413	0	30	BAAC	
CO[C@@H]1C[C@H](NC(=N)N)[C@@H](O)[C@@H](C)O1	306890895	WCGXFLNXPUEKFY-BWBBJGPYSA-N	203.242	-1.020	0	30	BAAC	
Nc1cc(N)c(OCCO)nc1OCCO	96342002	FJLWSRYKQCJGGK-UHFFFAOYSA-N	229.236	-1.012	0	30	BAAC	
CS(=O)(=O)[C@@H]1CC1(C(=O)O)C(=O)O	536952237	PGBGBZSNXSBKQU-GSVOUGTGSA-N	208.191	-1.041	0	30	BAAC	in-vitro
CC(=O)n1c(O)nc2c1c(=O)n(C)c(=O)n2C	39125150	RIODCZKSKWPCDQ-UHFFFAOYSA-N	238.203	-1.201	0	30	BAAC	
O=C(OCCO)c1cc(=O)[nH]c(O)n1	1845691	PGYQFUVZGAZRKS-UHFFFAOYSA-N	200.150	-1.375	0	30	BAAC	
C[C@H](O)C(=O)OC[C@@H](CO)OC(=O)[C@@H](C)O	38476165	PVSDCKDNZFNSMO-RRKCRQDMSA-N	236.220	-1.805	0	30	BAAC	
CC(=O)N1CCC[C@@](O)(CC(=O)NN)C1	399596640	NXGCTNNJIQKVOO-SECBINFHSA-N	215.253	-1.260	0	30	BAAC	
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	25975767	IWUCXVSUMQZMFG-DJSMDIAISA-N	244.207	-3.012	0	30	BAAC	in-vitro