smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC[C@@]12CO[C@@H](O)[C@@H]1C(OC)=CC2=O	14615661	LKTMJNNNZIVEJI-AEJSXWLSSA-N	214.217	-0.303	30	1	BBEF	
CN(CC(=O)NO)C(=O)[C@H]1CCC[C@H]1C(=O)O	27756376	VIPHGPCCWVUWJA-NKWVEPMBSA-N	244.247	-0.549	30	1	BBEF	
CC=CC1=C2C(=O)C[C@H](O)[C@@]2(O)CO[C@H]1O	2356798427	PGXFVZZCLHXKHT-GDPRMGEGSA-N	226.228	-0.728	30	1	BBEF	
O=P(O)(O)O[P@](=O)(O)OCC#CCO	103209320	MRBQWRLYZUORCP-UHFFFAOYSA-N	246.048	-0.792	30	1	BBEF	
CC/C=C(\C)C(=O)[C@]12O[C@H]1[C@](C)(O)NC2=O	28370409	AOTPLUXUTQHKIF-ZUJJTTJYSA-N	225.244	-0.112	30	1	BBEF	
COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC(=O)[C@H]12	212478946	XDNAWPARUNLIJR-WCABBAIRSA-N	240.211	-0.874	30	1	BBEF	
Cc1cn([C@@H]2C=CC(=O)[C@H](C)O2)c(=O)[nH]c1=O	1625739	QPYYQASWHIBPQN-CBAPKCEASA-N	236.227	-0.112	30	1	BBEF	
O=C(O)CCC[C@H](O)C#CC#C[C@@H]1O[C@@H]1CO	2356719691	FJJWCOKCAIWBLP-OUAUKWLOSA-N	238.239	-0.631	30	1	BBEF	
Cn1c(C[C@]23CCC[C@H]2O3)cc(=O)n(C)c1=O	27522984	YBOCMTWUCDIEMD-BXKDBHETSA-N	236.271	-0.052	30	1	BBEF	
C[C@@H]1C[C@H](O)[C@H](O)C=C[C@@H]2O[C@H]2C(=O)O1	2356458044	GSXXKILAEILYRX-XGQMLPDNSA-N	214.217	-0.633	30	1	BBEF	
C=CC=C(CO)[C@H]1C(=O)C=C[C@]1(O)CO	2356755679	HQFWOVAEQSTYLF-QWRGUYRKSA-N	210.229	-0.430	30	1	BBEF	
CO[C@@H]1O[C@H](CO)[C@@H](N=C(C)C)[C@H]1O	253781117	RCKOEFTVECPZLA-FNCVBFRFSA-N	203.238	-0.440	30	3	BBEF	
C[C@@H]1OC(=O)[C@]2([C@@H](C)C=CC(=O)[C@@H]2O)[C@@H]1O	14688307	YIOIHYRGWULMRJ-SNYSTDSYSA-N	226.228	-0.585	30	1	BBEF	
O=C1N2CC=C[C@@H](C2)N1OS(=O)(=O)O	114992046	WECVVFXISMUIIX-YFKPBYRVSA-N	220.206	-0.603	30	1	BBEF	
NN=C1NN/C(=C\c2ccccc2)C(=O)N1	958527442	HNRSYUCSWAOTAU-VURMDHGXSA-N	217.232	-0.519	30	1	BBEF	
C[C@@H]1C(=O)C=C([C@@H]2O[C@@H]2C(C)(C)O)[C@H](O)[C@@H]1O	2356552540	SYJVIAXVXRTERP-UUWQSTJDSA-N	242.271	-0.608	30	1	BBEF	
CO[C@@H]1CC[C@H](OS(C)(=O)=O)[C@H](CO)O1	5812244	GSUUIEBKGVTMLJ-FXQIFTODSA-N	240.277	-0.525	30	1	BBEF	
CCOC(=O)[C@H]1O[C@@H]1C(=O)NC(C)C	1772588285	AEZMZRXGENATPH-BQBZGAKWSA-N	201.222	-0.159	30	1	BBEF	
C[C@H](CS)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O	28002101	JGJXKPWWHQGEGO-VQVTYTSYSA-N	233.289	-0.401	30	1	BBEF	
C[C@H](O)C#CC#CC#CC#C[C@@H]1OC(=O)C[C@H]1O	6019978	JGNOFHWWYWPHIP-XQQFMLRXSA-N	242.230	-0.943	30	1	BBEF	biogenic
N[C@@H](Cc1c[nH]c2c1C=CC(=O)C2=O)C(=O)O	33510071	QNXHRZBZDHLGQO-ZETCQYMHSA-N	234.211	-0.252	30	1	BBEF	in-vitro
CO[C@@H]1C[C@H]2[C@H]([C@@H](OC)O1)[C@]1(CO)O[C@@H]1[C@@H]2O	70454352	BVYJKUKAFKCKMT-WTSDTLAVSA-N	246.259	-0.912	30	1	BBEF	biogenic,in-vitro
C[C@@H]1C(=O)C=C([C@@H]2O[C@@H]2C(C)(C)O)[C@@H](O)[C@H]1O	2356552538	SYJVIAXVXRTERP-HGZKMOMMSA-N	242.271	-0.608	30	1	BBEF	
N=C(N)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O	13130169	LXXSRTOUHBNQBU-SNAWJCMRSA-N	223.192	-0.843	30	3	BBEF	
C=C1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	105187332	OGHMFWYXBZGWRH-PJKMHFRUSA-N	249.230	-0.827	30	1	BBEF	
C=C1OC(=O)[C@@]2([C@@H](C)C=CC(=O)[C@@H]2O)[C@@H]1O	155822326	MWZYYACVPIJBPD-YQRDOJIBSA-N	224.212	-0.460	30	1	BBEF	
O=[N+]([O-])/N=C1\NCCCN1C[C@H]1CCOC1	34620563	XLLWFWZRQBQJPL-MRVPVSSYSA-N	228.252	-0.134	30	1	BBEF	
O=C(NO)[C@H]1COC(c2ccncc2)=N1	26936450	RBFCDKVVIJZHCW-SSDOTTSWSA-N	207.189	-0.268	30	1	BBEF	
Cc1ccccc1CNC(=O)[C@@H](N)C(=O)NO	35273398	OVUGDIXUGOZMJR-SECBINFHSA-N	237.259	-0.556	30	1	BBEF	
O=C(NO)c1cnc(NCc2cnccn2)nc1	166664719	AMJYZDXKDNGUPI-UHFFFAOYSA-N	246.230	-0.002	30	1	BBEF	
COC(=O)[C@@H](C)NC=C1C(=O)CCOC1=O	2356398948	IQPHQBJEKMFVBO-ZCFIWIBFSA-N	227.216	-0.463	30	1	BBEF	
CC(C)=C/C=C1/[C@H](O)[C@H]2O[C@H]2[C@@H](O)[C@@H]1O	238756273	DLIWAFUNTOLJBT-KCFRQAHKSA-N	212.245	-0.257	30	1	BBEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C(N)=O	2356301830	YTQGRUQHLIFTJI-KXUCPTDWSA-N	237.303	-0.516	30	1	BBEF	
C#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O	138778167	NJDJATXLEULGED-DTWKUNHWSA-N	236.227	-0.812	30	1	BBEF	
CC1=CC(=O)[C@]2(CC[C@@H](C)C(=O)O2)[C@H](O)[C@@H]1O	653802207	MMVVQWHXKIAXOJ-XYHAGOFUSA-N	240.255	-0.051	30	1	BBEF	
CCOC(=O)C1=NO[C@H]2CC(=O)C=C[C@@]2(O)C1	1772590607	OXXAODRCEXOJEM-GXSJLCMTSA-N	239.227	-0.046	30	1	BBEF	
N[C@H](C[C@@H]1CC[C@H](O)[C@@H]2O[C@@H]12)C(=O)O	2356344066	YMLXTGCTHGQQKS-BJNUKLAGSA-N	201.222	-0.673	30	1	BBEF	
CC(=O)N[C@@H](CCC(=O)C[N+]#N)C(=O)O	5438574	OLEYVPMKWLVSBS-ZETCQYMHSA-O	214.201	-0.222	30	1	BBEF	biogenic
O=C1N2CCC[C@@H](C2)N1OS(=O)(=O)O	114991010	XDSFQMSVJKVTLG-YFKPBYRVSA-N	222.222	-0.379	30	1	BBEF	
CC(C)[C@@H](N)C(=O)N[C@@H](CS)C(=O)O	50027785	WPSXZFTVLIAPCN-NTSWFWBYSA-N	220.294	-0.531	30	1	BBEF	endogenous,in-man
O=P(O)(O)/C(=N/C1CC1)[PH](O)(O)O	80225793	SNZPAQNGDDDPAF-SNAWJCMRSA-N	231.081	-0.846	30	1	BBEF	
C=C1NC(=O)[C@@]2(C1=O)[C@H](O)[C@H](O)C=C[C@H]2/C=C/C	238766924	RRSJHKCBTZOYDI-AKXKLSENSA-N	249.266	-0.331	30	1	BBEF	
COC1=C/C(=C/Nn2nnnc2N)C=CC1=O	13127511	AFMLIMJYAJBUAI-AATRIKPKSA-N	234.219	-0.648	30	3	BBEF	
N[C@@H](CS)CCC(C(=O)O)C(=O)O	26745049	WNORPFGYLPQIGJ-SCSAIBSYSA-N	207.251	-0.191	30	1	BBEF	
COC(=O)C1=C[C@H](O)[C@H](C=O)[C@@H](NN=N)C1	2356509583	USCOEGDZKNAFGD-CSMHCCOUSA-N	227.220	-0.430	30	1	BBEF	
CC1(C)S[C@@H]2[C@H](N)C(=NO)N2[C@@H]1C(=O)O	2356530259	KKDXDHSIKVQIGX-ZMIZWQJLSA-N	231.277	-0.278	30	1	BBEF	
O=C(CNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)NO	13826127	ZUNWHEWUZMQWJV-BQBZGAKWSA-N	244.247	-0.501	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NOC[C@@H]1C	103180382	ZKISLEQSVBYFJM-ZVXAHTMHSA-N	210.193	-0.392	30	1	BBEF	
C=CC=C1[C@H](O)O[C@]2(CO)C=CC(=O)[C@H]12	2356615874	NVVCRWXQDUOVSO-AXFHLTTASA-N	208.213	-0.066	30	1	BBEF	
CCCC[S@@+](N)(=O)CC[C@H](N)C(=O)O	377833750	WDFRNLYXRQXXFS-JKYUHCHBSA-O	223.318	-0.038	30	1	BBEF	
Nc1nnnn1NC=C1C=CC(=O)C=C1	13125153	CYSAAACVCGHOQJ-UHFFFAOYSA-N	204.193	-0.622	30	3	BBEF	
O[C@@H]1[C@@H]2C=C[C@@H]([C@H]3[C@@H]2C=C[C@@H](O)[C@]32CO2)[C@@]12CO2	27853254	VBTUJYLHVWBOHZ-ULDJCMBNSA-N	248.278	-0.136	30	1	BBEF	
C/C=C/C(=O)OCC1=C[C@@H](O)[C@H](O)[C@H](F)C1=O	28891979	VCUMAOPQWKUQBF-SSUIJWCSSA-N	244.218	-0.325	30	1	BBEF	
N#C[C@H](C(N)=O)[C@H](SCCO)c1cnc[nH]1	1772634525	GTZWSQIFGCEBME-XPUUQOCRSA-N	240.288	-0.199	30	1	BBEF	
CC[C@@H](CO)NCC(=O)N1CCC[C@H]1C#N	13522894	OVHUOJOQMWBUTG-UWVGGRQHSA-N	225.292	-0.139	30	1	BBEF	
N#Cc1c(N)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	101312427	NIBCSBDGGGAMEA-UHFFFAOYSA-N	220.163	-0.300	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1CCCOC1	103209762	DXLXZPMVVUKXDR-SSDOTTSWSA-N	216.241	-0.230	30	1	BBEF	
C=C1NC(=O)[C@]2(C1=O)[C@H](C=CC)C=C[C@@H](O)[C@@H]2O	2356446897	RRSJHKCBTZOYDI-PLKZCJTGSA-N	249.266	-0.331	30	1	BBEF	
N[C@H](CS)C(=O)NC(CC(=O)O)=C(O)O	69486603	SFTLDZWSGQPMID-GSVOUGTGSA-N	236.249	-0.881	30	1	BBEF	endogenous,in-vitro
N/C(CCN1C=N[C@H]([N+](=O)[O-])C1)=N\O	100978390	LKGMPPZNLNMFKU-ZCFIWIBFSA-N	201.186	-0.930	30	1	BBEF	
NC(=S)N/N=C/c1ccc2no[n+]([O-])c2c1	40391486	UKBCXWZEOOKADG-ONNFQVAWSA-N	237.244	-0.372	30	1	BBEF	
C[C@@H]1N[C@H](C(=O)NCC#N)C[C@@H]1C(=O)N(C)C	29123148	AZBYXWHZKAPLRK-CIUDSAMLSA-N	238.291	-0.919	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NOC[C@H]1C	103180380	ZKISLEQSVBYFJM-WXEKBURVSA-N	210.193	-0.392	30	1	BBEF	
CC(C)(O)[C@@H]1C[C@@H]2CC(=O)[C@]3(C)O[C@@H]3[C@@]2(O)O1	2356572031	NDNCKIMCAYHONT-WXGVDIMPSA-N	242.271	-0.019	30	1	BBEF	
CC(=O)N(C)CC#CCN1CC[C@@H](O)C1	13820898	JNJULLPRDPZIGK-LLVKDONJSA-N	210.277	-0.465	30	1	BBEF	
Nc1ncnc2c1cnn2[C@H](F)C#CCO	27989381	XNKIUSYHPZFJAI-ZETCQYMHSA-N	221.195	-0.128	30	1	BBEF	
N#Cc1ccc(/C=N/Nc2nc(N)nc(N)n2)o1	28465130	XTHDWVFFLQXTJM-YIXHJXPBSA-N	244.218	-0.053	30	1	BBEF	
N#CCCNC(=O)c1c[nH]c2nc(N)nc(O)c12	27990453	DEVGUEXPQOHYMW-UHFFFAOYSA-N	246.230	-0.111	30	1	BBEF	
C=C[C@@H](C=O)[C@]1(O)CCOC(=O)/C1=C\N	30726996	GBJQPSBGSKNYHV-UQTNRWMASA-N	211.217	-0.492	30	1	BBEF	
O=C1CSC(N/N=C\c2cc[nH]n2)=N1	59602672	SVIHAMROVMSSJQ-OQFOIZHKSA-N	209.234	-0.037	30	1	BBEF	
O=c1ccoc([C@]23O[C@@H]2[C@@H]2O[C@@H]2[C@@H]2O[C@H]23)c1	2356436586	RGLOBVCTMPXUFN-YKXXYHOCSA-N	220.180	-0.218	30	1	BBEF	
C[C@@H]1O[C@@H]1C=CC(=O)[C@@H]1C(=O)OC[C@@H]1CO	2356704552	XSBZCRLGWCIMRF-AKEJEFCPSA-N	226.228	-0.320	30	1	BBEF	
O=c1ccoc([C@]23O[C@@H]2[C@@H]2O[C@@H]2[C@H]2O[C@H]23)c1	2356436585	RGLOBVCTMPXUFN-VRGHXPGPSA-N	220.180	-0.218	30	1	BBEF	
CO[C@@H]1CC[C@@H](OS(C)(=O)=O)[C@@H](CO)O1	17189665	GSUUIEBKGVTMLJ-PRJMDXOYSA-N	240.277	-0.525	30	1	BBEF	
C[C@H]1CC/C(=N\N)c2ncc(C(=O)O)c(=O)n21	29317038	YPEWAVQABSGNSF-HUNBHSMMSA-N	236.231	-0.041	30	1	BBEF	
Cc1ccc(C(=O)N[C@H](CO)C(=O)NO)cc1	13474944	OXCGMDRYZOLMEW-SECBINFHSA-N	238.243	-0.409	30	1	BBEF	
CCCCC[C@H](O)CNC(=O)CCN=CNN	2356313210	UULZVVXFCDPQTA-JTQLQIEISA-N	244.339	-0.075	30	1	BBEF	
O[C@@H]1C=C[C@@H]2[C@@H]([C@@H]3C=C[C@H]2[C@@H](O)[C@]32CO2)[C@@]12CO2	253712373	VBTUJYLHVWBOHZ-MSQPLLNBSA-N	248.278	-0.136	30	1	BBEF	
C[C@H](C#C/C(CO)=C1/C=CC(=O)O1)CO	38863253	OHZIHJXRVSHUBQ-KGSKPCQNSA-N	208.213	-0.022	30	1	BBEF	
C=CCNC(=O)NC(=N)NCCCCN	1857573609	IYLXUWKACUZZLD-UHFFFAOYSA-N	213.285	-0.265	30	1	BBEF	
COC1=CC(=O)[C@H](OC(C)=O)[C@@](C)(O)[C@H]1O	2356720018	ODYIVPXZDYKWBQ-GUBZILKMSA-N	230.216	-0.857	30	1	BBEF	
C=C[C@@H](C=O)[C@]1(O)CCOC(=O)C1=CN	2356693315	GBJQPSBGSKNYHV-OIBJUYFYSA-N	211.217	-0.492	30	1	BBEF	
N#Cc1cn(COCCO)c2nc(N)[nH]c(=O)c12	5973825	YTXJFKGPFBCZAQ-UHFFFAOYSA-N	249.230	-0.855	30	1	BBEF	
C[C@H](NCS)C(=O)N1CCC[C@H]1C(=O)O	27893340	BXNQYLSIYOLODO-BQBZGAKWSA-N	232.305	-0.073	30	1	BBEF	
COC(=O)N/C(=N\[N+](=O)[O-])NC[C@@H]1CCOC1	103290509	AOBHSMOXPYCPTJ-LURJTMIESA-N	246.223	-0.484	30	1	BBEF	
N[C@H](Cc1cccc(CC(=O)NO)c1)C(=O)O	13650791	JSBMWOZTUXILCY-SECBINFHSA-N	238.243	-0.311	30	1	BBEF	
C=C(C)[C@]1(O)CN[C@H](C(=O)O)[C@H]1CC(=O)O	1857541176	ROYSHVSUSHGYQY-KDILMLJESA-N	229.232	-0.559	30	1	BBEF	
C[C@@H]1CC(=O)N(OS(C)(=O)=O)C1=O	100758627	XXLAEUTYDKZYCU-SCSAIBSYSA-N	207.207	-0.727	30	1	BBEF	
CC[C@@H]1C[C@H](O)[C@]23O[C@]2(OC=CC3=O)[C@@H]1O	2356322846	BYPVWQDJBWXOCP-BEKOTUFOSA-N	226.228	-0.284	30	1	BBEF	
CC(=O)N(O)CC[C@H](O)P(=O)(O)O	95596628	AVNNUNHSRLYFAG-RXMQYKEDSA-N	213.126	-0.890	30	1	BBEF	
O=C1C2=CCC[C@@]1(O)C#CC=CC#C[C@H]2O	253686036	NRSBQPLJKFSDJK-YPMHNXCESA-N	214.220	-0.056	30	1	BBEF	
C[C@@H]1O[C@@]1(C)Cc1cc(=O)n(C)c(=O)n1C	27520963	FDODINIYMIDPJC-CPCISQLKSA-N	224.260	-0.196	30	1	BBEF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](C=O)C[C@@H]1O	29343350	IYWCYMKHIFQYSB-VGIXGZPDSA-N	249.230	-0.744	30	1	BBEF	
C=C(C)O[C@@H]1[C@H]2OC[C@@H](O2)[C@H](O)[C@H]1O	2356442914	UOYOAIUAONMUQR-DMAGGPPCSA-N	202.206	-0.618	30	1	BBEF	
C=CC[C@@H](CO)NCCN[C@@H](CC)CO	29038707	PKRAPQQOXDQEMS-QWRGUYRKSA-N	216.325	-0.127	30	1	BBEF	
O=C1C2=CCC[C@@]1(O)C#C/C=C/C#C[C@H]2O	149715130	NRSBQPLJKFSDJK-LYVHLJQHSA-N	214.220	-0.056	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@H](C)[C@@H]1C	103180488	FYBUYHJRSIZZPK-BAPIJFRWSA-N	224.220	-0.003	30	1	BBEF	
OC[C@H](O)C1=CC#C[C@@H]2O[C@]23C=CC=C3C#C1	2356313224	VMDQGDOIIPCVIS-IHRRRGAJSA-N	226.231	-0.080	30	1	BBEF	
C[C@@H]1C[C@H](O)[C@H](O)C=C[C@H]2O[C@@H]2C(=O)O1	2356458047	GSXXKILAEILYRX-ZEBDFXRSSA-N	214.217	-0.633	30	1	BBEF	
C=C1O[C@@H]2CC(=O)[C@@H](O)[C@@]23[C@@H](C)C(=O)O[C@@H]13	105574935	ONMKQPZJGXORPB-HRWDLZGOSA-N	224.212	-0.220	30	1	BBEF	
CC(C)(O)/C=C/C1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O	27100281	STLLXMKVZSLHGS-ZSRXNTIOSA-N	210.229	-0.049	30	1	BBEF	
C[C@H]1C=CC(=O)[C@H](n2cc(F)c(=O)[nH]c2=O)O1	1623716	ZTKCWNINVBIRHH-SSDLBLMSSA-N	240.190	-0.282	30	1	BBEF	
O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NO	72119739	UMVRPOBNVYBAFM-JTQLQIEISA-N	249.270	-0.678	30	1	BBEF	
O=C(O)C1=N[C@H]2C(=O)C=C(Cl)C(=O)[C@@H]2N=C1	2356404818	XKPATGVLZNTREL-NKWVEPMBSA-N	240.602	-0.392	30	1	BBEF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H]2O[C@@H]21	16952702	RANSNKOSWWZYEJ-ASCDQALMSA-N	249.230	-0.934	30	1	BBEF	
CCC[C@@H]1OCC2=C([C@@H]1O)[C@H](O)[C@@H]1O[C@H]1[C@H]2O	2356704608	AESCGIUGTAAQDV-VLYONZAHSA-N	242.271	-0.654	30	1	BBEF	
C=CC=C1[C@H](O)OC[C@@]2(O)C=CC(=O)[C@H]12	2356796095	MUOYGJOIGDSLPZ-AXFHLTTASA-N	208.213	-0.066	30	1	BBEF	
C=CC=C(CO)[C@@H]1C(=O)C=C[C@]1(O)CO	2356755678	HQFWOVAEQSTYLF-MNOVXSKESA-N	210.229	-0.430	30	1	BBEF	
C=CCN(CC=C)[C@@H](CN1CC1)C(N)=O	169344923	ZSRFZMQTTAFOHI-JTQLQIEISA-N	209.293	-0.170	30	1	BBEF	
CC(C)=CC=C1C(=O)[C@@H]2O[C@@H]2[C@H](O)[C@@H]1O	2356518098	FZFOYVPJRYSIMY-CZULRBLNSA-N	210.229	-0.049	30	1	BBEF	
COC(=O)CCCNC=C1C(=O)CCOC1=O	2356596894	VALSXFGMCWTDRD-UHFFFAOYSA-N	241.243	-0.071	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H](C=O)OCC=O	27874968	WZPKZEDPVINBHB-ZCFIWIBFSA-N	235.203	-0.679	30	1	BBEF	
C/N=C(/N)Nc1cccc(C[C@H](N)C(=O)O)c1	29468572	IBPVPACEIIEXCK-VIFPVBQESA-N	236.275	-0.003	30	1	BBEF	
CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CS)C(=O)O	40439602	JSZMKEYEVLDPDO-VQVTYTSYSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-man
O=C(N[C@H](CO)C(=O)NO)c1ccc(F)cc1	13474946	IYYABIHTZRMMAH-MRVPVSSYSA-N	242.206	-0.578	30	1	BBEF	
CN1CCN(c2nc(C(N)=O)cnc2C#N)CC1	66078101	LGGMXYFMTHTIBK-UHFFFAOYSA-N	246.274	-0.801	30	1	BBEF	
NS(=O)(=O)/N=C1\NCc2ccccc2N1	95921354	NQQBFHZTZMKZCO-UHFFFAOYSA-N	226.261	-0.239	30	1	BBEF	in-vitro
COC1=CC=C/C(=C\NNC(N)=S)C1=O	135672450	XQOCKPVEVDZIGG-AATRIKPKSA-N	225.273	-0.123	30	1	BBEF	
O=C(NO)[C@@H]1COC(c2cccnc2)=N1	26936436	CHWFDPAJBGGXDQ-ZETCQYMHSA-N	207.189	-0.268	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1CCO[C@H]1C	103209629	CKEVUEPLOLUVGN-NKWVEPMBSA-N	216.241	-0.232	30	1	BBEF	
NC(=O)c1ccccc1NC(=O)C/C(N)=N/O	95572352	OOTMSPPAXLVYMR-UHFFFAOYSA-N	236.231	-0.140	30	1	BBEF	
CN1C=C(C(=O)O)C(=O)[C@@H]2N=CC=C[C@H]21	299815196	DQHAWWCAHCODEV-HTQZYQBOSA-N	206.201	-0.153	30	1	BBEF	
O=C(CS)N[C@@H](Cc1c[nH]cn1)C(=O)O	13600073	CSHODVSRCYFEOH-LURJTMIESA-N	229.261	-0.549	30	1	BBEF	
O=C(O)CCC[C@H](O)C#CC#C[C@H]1O[C@@H]1CO	2356719689	FJJWCOKCAIWBLP-GMTAPVOTSA-N	238.239	-0.631	30	1	BBEF	
N[C@@H](Cc1cccc(CC(=O)NO)c1)C(=O)O	13650790	JSBMWOZTUXILCY-VIFPVBQESA-N	238.243	-0.311	30	1	BBEF	
CN(CC(=O)NO)C(=O)[C@@H]1CCC[C@@H]1C(=O)O	27756361	VIPHGPCCWVUWJA-RQJHMYQMSA-N	244.247	-0.549	30	1	BBEF	
CCOC(=O)C1=NO[C@H]2C=C[C@@H]3O[C@@H]3[C@@]2(O)C1	1772637057	SOEOFEDEXGFPAW-FTYOSLGDSA-N	239.227	-0.237	30	1	BBEF	
CCC[C@H]1OCC2=C([C@@H]1O)[C@H](O)[C@H]1O[C@H]1C2=O	38392721	FQEOCFATKIDBGB-OVBJLEGISA-N	240.255	-0.446	30	1	BBEF	
O=C1C2=NCCN(CCP(=O)(O)O)C2=C1O	100801317	NXGNIDQYOFOSQC-UHFFFAOYSA-N	246.159	-0.727	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](C=O)O1	3600150	RCDFJAGJTPJMSL-VQVTYTSYSA-N	249.230	-0.744	30	1	BBEF	
N/C(CS)=N/CCC[C@H](N)C(=O)O	221860752	ROQCTZSRBCTHGN-YFKPBYRVSA-N	205.283	-0.535	30	1	BBEF	in-vitro
C[C@@H]1C(=O)C=C([C@@H]2O[C@@H]2C(C)(C)O)[C@@H](O)[C@@H]1O	2356552539	SYJVIAXVXRTERP-NWORZLNKSA-N	242.271	-0.608	30	1	BBEF	
C=CC=C1[C@@H]2C(=O)C=C[C@@]2(CO)O[C@H]1O	2356615877	NVVCRWXQDUOVSO-MXWKQRLJSA-N	208.213	-0.066	30	1	BBEF	
O=C(CNCc1cccc(C(=O)O)c1)NO	1857640277	UWHQBSRSFIOWQW-UHFFFAOYSA-N	224.216	-0.020	30	1	BBEF	
N#CCNc1nc2nonc2nc1NCC#N	3158775	QEJAIJAKZITNLZ-UHFFFAOYSA-N	230.191	-0.116	30	1	BBEF	
COC(=O)C=C[C@]1(O)C=CC(=O)C[C@@H]1OC	2356739638	PQHLYDVQONASLU-GXSJLCMTSA-N	226.228	-0.009	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1C[C@H]2O[C@H]2[C@H]1O	40836194	FIOYQOMNPZZDLA-HXOWADHMSA-N	233.231	-0.518	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@@H]1COC[C@H]1C	103209773	MNJNAEYVSCZHFL-RNFRBKRXSA-N	216.241	-0.374	30	1	BBEF	
C[C@@H]1O[C@@H]1C=CC(=O)[C@H]1C(=O)OC[C@H]1CO	2356704555	XSBZCRLGWCIMRF-WDQPUEAGSA-N	226.228	-0.320	30	1	BBEF	
CC#CC#CC1=C(CCCCO)[C@H](O)[C@@H](O)C1=O	1857557476	NDSKXWOIUBWWMQ-KBPBESRZSA-N	248.278	-0.223	30	1	BBEF	
CC(C)(S)C(=O)N[C@@H](CC(=O)O)C(=O)O	13600061	BJJHUVFCLDLXGC-BYPYZUCNSA-N	235.261	-0.261	30	1	BBEF	
C=C(C)C#C[C@@]1(O)[C@@H](O)[C@@H](O)CC[C@H]1O	2356856697	SCUFTJDYRVZATO-VLEAKVRGSA-N	212.245	-0.827	30	1	BBEF	
C[C@H](O)C(NC(=O)[C@@H](N)CS)=C(O)O	100386348	FWMFMDNJKJRSDX-IMJSIDKUSA-N	222.266	-0.974	30	1	BBEF	endogenous,in-vitro
CON=C(C(N)=O)C(=O)N=C1CC(C)(C)ON1	377846057	FHOTYJGEOBTSCC-UHFFFAOYSA-N	242.235	-0.897	30	1	BBEF	
C[C@@H]1OC(=O)[C@@H]2[C@H](O)[C@@H]3O[C@@H]3C[C@H]2[C@H]1O	2356306988	MACFKWVEADAMLW-APMPLXDKSA-N	214.217	-0.943	30	1	BBEF	
Nc1ncnc2c1ncn2[C@H](C=O)OCC=O	27890233	WZPKZEDPVINBHB-LURJTMIESA-N	235.203	-0.679	30	1	BBEF	
CC(C)(O)[C@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)C[C@@H]1O	59101916	RTZBRQKHLKNJNE-NCIFOGHDSA-N	242.271	-0.464	30	1	BBEF	
Cc1ccccc1CNC(=O)[C@H](N)C(=O)NO	35273394	OVUGDIXUGOZMJR-VIFPVBQESA-N	237.259	-0.556	30	1	BBEF	
CCC(=O)ONC(=O)Cn1ccc([N+](=O)[O-])n1	1856414	KBMLOWDWLMGYHV-UHFFFAOYSA-N	242.191	-0.224	30	1	BBEF	
C[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)O	13826143	XLCLXNXTEYBZGH-RQJHMYQMSA-N	244.247	-0.406	30	1	BBEF	
C=C1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	16919910	OGHMFWYXBZGWRH-FWWHASMVSA-N	249.230	-0.827	30	1	BBEF	
CC(=O)NC(CCCN=C(N)N)=C(O)O	69488586	CCLKORKIJXKRCE-UHFFFAOYSA-N	216.241	-0.539	30	1	BBEF	endogenous,in-vitro
C=C1OC(=O)[C@]2([C@H](C)CCC(=O)[C@@H]2O)[C@H]1O	40829521	ANHHAPDWNRZSRR-SIWOTSRUSA-N	226.228	-0.236	30	1	BBEF	
O[C@@H]1[C@@H]2C=C[C@@H]([C@H]3[C@H]2C=C[C@@H](O)[C@]32CO2)[C@@]12CO2	27853261	VBTUJYLHVWBOHZ-DPDKDGRESA-N	248.278	-0.136	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](C=O)O1	29344318	RCDFJAGJTPJMSL-XVMARJQXSA-N	249.230	-0.744	30	1	BBEF	
C=C/C=C(/CO)[C@H]1C(=O)C=C[C@@]1(O)CO	38524153	HQFWOVAEQSTYLF-PYQLIGGBSA-N	210.229	-0.430	30	1	BBEF	
O=C1NC(=O)C(/C=N/c2ccccn2)C(=O)N1	100492690	QTYMVBBHCBINBQ-LFYBBSHMSA-N	232.199	-0.234	30	1	BBEF	
C=C(C)C#C[C@]1(O)[C@H](O)CC[C@H](O)[C@H]1O	2356856698	SCUFTJDYRVZATO-ZDCRXTMVSA-N	212.245	-0.827	30	1	BBEF	
O=C1C=C(CN2CCOCC2)OCC1=O	957739197	HZPLJIJPVWJVPZ-UHFFFAOYSA-N	211.217	-0.629	30	1	BBEF	
CCC[C@H](O)[C@@H]1OCC2=C1[C@@H](O)[C@@H](O)CC2=O	2356323021	FUHFXQFCROOSEZ-QZDOIJKTSA-N	242.271	-0.463	30	1	BBEF	
O=C(O)CCC(=O)N[C@H](CS)C(=O)O	69488566	WVZNOFFXSULJDI-SCSAIBSYSA-N	221.234	-0.650	30	1	BBEF	endogenous,in-vitro
CC1(C)S[C@H]([C@H](N)C=O)N[C@H]1C(=O)O	103561120	SVTWYXMNISTMAS-NGJCXOISSA-N	218.278	-0.593	30	1	BBEF	in-vitro
CN1C=C(C(=O)O)C(=O)[C@H]2N=CC=C[C@H]21	299815197	DQHAWWCAHCODEV-SFYZADRCSA-N	206.201	-0.153	30	1	BBEF	
CC(=O)C[C@]1(O)C(=N)C(C(=O)O)=C(O)[C@@H]2O[C@H]21	2356328464	VKKYJXLQEGBUNY-IONOHQLYSA-N	241.199	-0.606	30	1	BBEF	
C=C1OC(=O)[C@@]2([C@@H](C)C=CC(=O)[C@H]2O)[C@@H]1O	85840166	MWZYYACVPIJBPD-GWUQXTJUSA-N	224.212	-0.460	30	1	BBEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](CO)N1	14947505	FLKQWRKCBBAAGE-GUBZILKMSA-N	223.276	-0.386	30	1	BBEF	
N[C@H](C(=O)NO)C(=O)NCCc1ccccc1	35273411	MHNVTUSAHDUYCV-VIFPVBQESA-N	237.259	-0.822	30	1	BBEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNc1nn[nH]n1	13125067	FWWLZOHIFMITBQ-SNAWJCMRSA-N	249.190	-0.700	30	3	BBEF	
CC(=O)Nc1c(C(=N)C#N)ncn1CCO	5500734	XRAMWFICARAAEO-UHFFFAOYSA-N	221.220	-0.275	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@@](C)(CO)C1	103180508	JTHJSNSNCSTQBH-TZZQWBKVSA-N	240.219	-0.887	30	1	BBEF	
Cc1cn([C@@H]2CC[C@H](/C=N\O)O2)c(=O)[nH]c1=O	6003010	XORFVXOEVUYCGG-JNWGRLMNSA-N	239.231	-0.017	30	1	BBEF	
C[C@H](O)CC(=O)N[C@H]1CCCCN(O)C1=O	220294489	IQACAOSOANGQLO-YUMQZZPRSA-N	230.264	-0.356	30	1	BBEF	
CCOc1c(/C=N/O)c(=O)n(C)c(=O)n1C	68203658	UKJCHPVMXDSGAD-BJMVGYQFSA-N	227.220	-0.709	30	1	BBEF	
Cc1cn([C@H]2OCC=CC2=O)c(=O)[nH]c1=O	71296860	GYGILYWJCBTVJX-VIFPVBQESA-N	222.200	-0.501	30	1	BBEF	
CSc1c(/C=N/O)c(=O)n(C)c(=O)n1C	68203655	UWGDXLSOVZQIRL-RUDMXATFSA-N	229.261	-0.386	30	1	BBEF	
O=C1C2=NCCCN(Cc3nn[nH]n3)C2=C1O	100801293	VIMOWNBNQKKYKN-UHFFFAOYSA-N	234.219	-0.801	30	1	BBEF	
OC/C=C/C#CC#CC#C/C=C/[C@H](O)CO	238731558	HRBLMIJITJUEFW-QOMCMRIJSA-N	216.236	-0.546	30	1	BBEF	
C=C(CO)[C@H]1C[C@H](O)[C@@](C)(O)[C@H]1CO	49070564	ZHKYTTFZXBSTEE-KATARQTJSA-N	202.250	-0.725	30	1	BBEF	
C=C(CON1C(=O)CCC1=O)C(=O)OC	27305117	HDOQXBZRGRXUHH-UHFFFAOYSA-N	213.189	-0.204	30	1	BBEF	
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1CCCN1N	26577716	SJLYSZRTAARKMZ-IMSYWVGJSA-N	220.276	-0.163	30	1	BBEF	
O=C(O)CCCN/C=C1\C(=O)CCOC1=O	238788507	MELIWWVKDGMMLG-VOTSOKGWSA-N	227.216	-0.159	30	1	BBEF	
CC(C)=CC=C1[C@H](O)[C@H](O)[C@@H]2O[C@H]2[C@@H]1O	2356482988	DLIWAFUNTOLJBT-SSRBZLIGSA-N	212.245	-0.257	30	1	BBEF	
N[C@H](C(=O)NO)C(=O)NC1Cc2ccccc2C1	35273431	PEGIJXNJAWRKDX-JTQLQIEISA-N	249.270	-0.897	30	1	BBEF	
CCCn1cnc2c(N=C(N)N)nc(N)nc21	95592031	AZIONTCNMPXWLW-UHFFFAOYSA-N	234.267	-0.277	30	1	BBEF	
C#CCO[P@](=O)(O)CP(=O)(O)O	103209327	DLMJCZURYBEZIE-UHFFFAOYSA-N	214.050	-0.043	30	1	BBEF	
CC(=O)N[C@H](C[S+]1CCCC1)C(=O)O	299853183	GVQJWESJDAFSBN-MRVPVSSYSA-O	218.298	-0.012	30	1	BBEF	
[O-][N+]1=c2ccc(/C=N/O)cc2=[N+]([O-])C12CCCC2	45300324	IUMCQMCYBVDVCV-MDWZMJQESA-N	247.254	-0.244	30	1	BBEF	
CCC[C@@H](O)[C@H]1OCC2=C1[C@@H](O)[C@H]1O[C@H]1[C@@H]2O	38235498	SRPYFEBUZUGTPY-OHFJOBOTSA-N	242.271	-0.654	30	1	BBEF	
C=CCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C	49803971	DJRPURFURDDUBK-DAWVFNFOSA-N	215.293	-0.357	30	1	BBEF	in-vivo
C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1	14610779	GSXXKILAEILYRX-JRSSMJHLSA-N	214.217	-0.633	30	1	BBEF	in-vitro
C[C@@H]1C[C@@H](O)[C@@H](O)/C=C\[C@@H]2O[C@@H]2C(=O)O1	169370635	GSXXKILAEILYRX-GZDHQMCKSA-N	214.217	-0.633	30	1	BBEF	
O=C1C2=CCC[C@@]1(O)C#CC=CC#C[C@@H]2O	253633812	NRSBQPLJKFSDJK-AAEUAGOBSA-N	214.220	-0.056	30	1	BBEF	
C=C1NC(=O)[C@](O)(Cc2ccccc2)N(O)C1=O	205988158	IPOOSIATYWJFTC-GFCCVEGCSA-N	248.238	-0.221	30	1	BBEF	
N#CCCCn1ccc(=O)c(S(N)(=O)=O)c1	95558989	RFGDMYPNEFIGLZ-UHFFFAOYSA-N	241.272	-0.201	30	1	BBEF	
CN1COCN(C[C@H]2CCOC2)/C1=N/[N+](=O)[O-]	103209794	PJNTWFPMUWHTNH-KGSKPCQNSA-N	244.251	-0.250	30	1	BBEF	
C=CC=C(CO)[C@@H]1C(=O)C=C[C@@]1(O)CO	2356755677	HQFWOVAEQSTYLF-GHMZBOCLSA-N	210.229	-0.430	30	1	BBEF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C=O)C[C@@H]1O	3600151	IYWCYMKHIFQYSB-KORWRZNCSA-N	249.230	-0.744	30	1	BBEF	
OC[C@H](O)[C@H](O)C#CC#CC=CCl	2356667997	ZKPPRIKIQSRGPP-BDAKNGLRSA-N	200.621	-0.540	30	1	BBEF	
C[C@H](O)C#CC#CC#CC#C[C@H]1OC(=O)C[C@H]1O	6019977	JGNOFHWWYWPHIP-YNEHKIRRSA-N	242.230	-0.943	30	1	BBEF	biogenic
O=C(O)C(=O)C[C@@H]1CC[C@H](O)[C@@H]2O[C@@H]12	2356821654	GDGJNVNXUIMBFT-XVCLALHZSA-N	200.190	-0.432	30	1	BBEF	
C[n+]1ccn(COCCC[N+](=O)[O-])c1/C=N/O	28770074	UUYPQTGLXRSSCM-UHFFFAOYSA-O	243.243	-0.238	30	1	BBEF	
O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)NO	96269509	AFKLEVSACXFIQN-LURJTMIESA-N	243.288	-0.024	30	1	BBEF	
N#Cc1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1	586889232	KDCRBRJGKOAHSF-NXEZZACHSA-N	233.227	-0.179	30	1	BBEF	
CC(C)(O)C=CC1=CC(=O)[C@@H]2O[C@H]2[C@@H]1O	2356623224	STLLXMKVZSLHGS-UTLUCORTSA-N	210.229	-0.049	30	1	BBEF	
O=C1C=CC=C/C1=c1\cnc2n1NC=CC=2	61907799	ZPRKZNJUTDQWKT-KTKRTIGZSA-N	211.224	-0.420	30	3	BBEF	
CC(C)CSC[C@H](O)[C@@H](O)[C@H](O)C=O	85601540	YRYSTVYVSOLNOU-VGMNWLOBSA-N	222.306	-0.343	30	1	BBEF	in-vitro
C=C1OC(=O)[C@@]2([C@@H](C)CCC(=O)[C@H]2O)[C@@H]1O	85840195	ANHHAPDWNRZSRR-GWUQXTJUSA-N	226.228	-0.236	30	1	BBEF	
O=c1[nH]cc(O)n1CC#CCN1CCCC1	169712284	FUWFDIOQUVTBPH-UHFFFAOYSA-N	221.260	-0.019	30	1	BBEF	
COC(=O)C=CC#CC#C[C@@H]1O[C@H]1CO	2356544125	DHUOSWGSFRCYSJ-UWVGGRQHSA-N	206.197	-0.518	30	1	BBEF	
O=[N+]([O-])/N=C1\NCCN1C[C@H]1C[C@@H]2O[C@@H]2C1	103201734	AWLFEZCVQJQJLV-WHUPJOBBSA-N	226.236	-0.383	30	1	BBEF	
CN(CC(=O)NO)C(=O)[C@H]1CCC[C@@H]1C(=O)O	13826129	VIPHGPCCWVUWJA-BQBZGAKWSA-N	244.247	-0.549	30	1	BBEF	
O=C(O)CCC[C@H](O)C#CC#C[C@H]1O[C@H]1CO	2356719690	FJJWCOKCAIWBLP-MXWKQRLJSA-N	238.239	-0.631	30	1	BBEF	
CC(=O)N(O)C[C@H]1C[C@@H]1P(=O)(O)O	13686185	LUPJKMGSDFIKFE-RITPCOANSA-N	209.138	-0.210	30	1	BBEF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CS)C(=O)O	50027077	VBIIZCXWOZDIHS-LYFYHCNISA-N	234.321	-0.141	30	1	BBEF	endogenous,in-vitro
CN(O)C(=O)CC[C@H](CC(=O)C(=O)O)C(=O)O	95597623	AGYKEIBLJIJNRC-RXMQYKEDSA-N	247.203	-0.641	30	1	BBEF	
CCCNC1=NC(=O)N(C)C(=O)/C1=N/O	101831596	UWOPLEIQIJITFN-VZUCSPMQSA-N	212.209	-0.193	30	1	BBEF	
CC1(C)CC(=O)C2=C(O1)[C@@H]1O[C@@H]1[C@@H](O)[C@@H]2O	238762246	GKJAPTNXKYORRM-KDDQHCCQSA-N	226.228	-0.489	30	1	BBEF	
OC[C@@H](O)[C@@H](O)C#CC#CC=CCl	2356667998	ZKPPRIKIQSRGPP-DTWKUNHWSA-N	200.621	-0.540	30	1	BBEF	
C=C1OC(=O)[C@@]2([C@@H]1O)[C@H](C)C=C[C@H](O)[C@@H]2O	32296567	VYTPSQHQAWGKGW-SAFKVGCYSA-N	226.228	-0.668	30	1	BBEF	
Nc1ccc(/C=N\N2CC(=O)NC2=O)o1	95618571	KLJOOBXQOIHZQM-KMKOMSMNSA-N	208.177	-0.253	30	1	BBEF	world
O=C1C(NCCO)=CC2=NCCn3cnc1c32	28710318	CHBDYKRPKSRSKD-UHFFFAOYSA-N	232.243	-0.652	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@@H]1CCO[C@@H]1OC	103291871	IGNOYRDGRHSCQV-BQBZGAKWSA-N	232.240	-0.648	30	1	BBEF	
CCN(CC)[N+](=O)NOS(=O)(=O)N(C)C	17219038	RLJPUKOPCAETDQ-UHFFFAOYSA-N	241.293	-0.735	30	1	BBEF	
O=C1[C@H](O)CCN1CC#CCN1CCCC1	27894502	RRMABLCKJXMOLL-LLVKDONJSA-N	222.288	-0.321	30	1	BBEF	
CC(=O)n1nc(N2CCOCC2)c(C#N)c1N	96928798	YRLXVHHVCCLXCS-UHFFFAOYSA-N	235.247	-0.166	30	1	BBEF	
CC[C@@H]1C[C@H](O)[C@]23O[C@@]2(OC=CC3=O)[C@@H]1O	2356322847	BYPVWQDJBWXOCP-GSLIMFEQSA-N	226.228	-0.284	30	1	BBEF	
COC[C@@H](O)[C@H](OC)[C@H](OC)[C@H](C=O)OC	143314771	LMWNQPUYOLOJQP-XFWSIPNHSA-N	236.264	-0.762	30	1	BBEF	
N/C(=N\NC=C1C=CC(=O)C=C1)c1nonc1N	18059379	UXPQIZVBBUJBAW-UHFFFAOYSA-N	246.230	-0.559	30	3	BBEF	
C[C@H](COCn1cc[n+](C)c1/C=N/O)[N+](=O)[O-]	28769725	XCBOERRZCNXGSD-MRVPVSSYSA-O	243.243	-0.240	30	1	BBEF	
CCCCS(=O)(=O)N=C1NCN(C)CN1	19322493	OTRLJARGNSCXJJ-UHFFFAOYSA-N	234.325	-0.488	30	1	BBEF	
CO[C@H](CCN(O)C(C)=O)P(=O)(O)O	95597317	DLYPZMTVEMASTO-LURJTMIESA-N	227.153	-0.236	30	1	BBEF	
CCN(CC)/[N+]([O-])=N/OS(=O)(=O)N(C)C	1535786	WZKAWOPTPOCWLC-YFHOEESVSA-N	240.285	-0.056	30	1	BBEF	
O=C(O)CCC/N=C/[C@H]1C(=O)N=C(O)N=C1O	17889538	RFCWJAKGIPWOMT-ONNFQVAWSA-N	241.203	-0.051	30	1	BBEF	
C[C@@H](O)C(NC(=O)[C@H](N)CS)=C(O)O	100386350	FWMFMDNJKJRSDX-QWWZWVQMSA-N	222.266	-0.974	30	1	BBEF	endogenous,in-vitro
C=C/C(=C\N=C(/O)[C@@H](O)C[C@H](N)C(=O)O)CO	100771709	VYDAYIZJJUOQMT-ICLDZVTRSA-N	244.247	-0.832	30	1	BBEF	endogenous,in-man
N#Cc1cccc2nc([C@@H](O)[C@H](O)CO)[nH]c12	586889759	LLWWPGHKCMIXGM-SCZZXKLOSA-N	233.227	-0.179	30	1	BBEF	
COC1=CC(=O)[C@H](OC(C)=O)[C@](C)(O)[C@H]1O	2356720020	ODYIVPXZDYKWBQ-LPEHRKFASA-N	230.216	-0.857	30	1	BBEF	
C=CCN/C(N)=N\CCC[C@H](N)C(C)=O	27300394	SQSAXRFSMUPPDO-VIFPVBQESA-N	212.297	-0.227	30	1	BBEF	
C=C1NC(=O)[C@]2(C1=O)[C@H](C=CC)C=C[C@H](O)[C@@H]2O	2356446894	RRSJHKCBTZOYDI-KOVQTIFSSA-N	249.266	-0.331	30	1	BBEF	
C[C@@H](O)CC(=O)N(O)CCCP(=O)(O)O	13644030	NTJDPELMNXDYPL-ZCFIWIBFSA-N	241.180	-0.457	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1C[C@H]2CC[C@H]1O2	299846407	OIXGGXGADJAHRS-BWZBUEFSSA-N	228.252	-0.089	30	1	BBEF	
COC(=O)C[C@@]1(O)C=CC(=O)C[C@@H]1OC	13337455	VQDHHHMWJHYEMS-WPRPVWTQSA-N	214.217	-0.175	30	1	BBEF	
NN=C1NN/C(=C/c2ccccc2)C(=O)N1	958527441	HNRSYUCSWAOTAU-SOFGYWHQSA-N	217.232	-0.519	30	1	BBEF	
CO[C@H]1CC[C@@H](OS(C)(=O)=O)[C@@H](CO)O1	17189668	GSUUIEBKGVTMLJ-BWZBUEFSSA-N	240.277	-0.525	30	1	BBEF	
C#Cc1cnc(C(=O)NCC(=O)O)c(O)c1	1857637543	KQARSQCZYMDXJC-UHFFFAOYSA-N	220.184	-0.417	30	1	BBEF	
CC(C)[C@H](C(=O)NO)C(=O)NCCC(=O)O	1543179	DURGCVAHHRWVSK-ZETCQYMHSA-N	232.236	-0.645	30	1	BBEF	
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](C=O)O1	29344313	RCDFJAGJTPJMSL-FSDSQADBSA-N	249.230	-0.744	30	1	BBEF	
CC(=O)/C=C/[C@]1(O)[C@](C)(O)C[C@H](O)C[C@@]1(C)O	299833179	KMBKVLDJXQMMRB-NMXRIKESSA-N	244.287	-0.481	30	1	BBEF	
C=CCn1c(=O)c(C)cn(COCCO)c1=O	1647351	OPNTXICHYNCWEN-UHFFFAOYSA-N	240.259	-0.529	30	1	BBEF	
O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1C[C@H]1CO1	28826431	JHZYDBBGUGDEJL-ABXGFROZSA-N	223.228	-0.452	30	1	BBEF	
C[C@@H]1OC(=O)[C@@H]2[C@H](O)[C@@H]3O[C@@H]3C[C@H]2[C@@H]1O	2356306990	MACFKWVEADAMLW-FDQLZJOISA-N	214.217	-0.943	30	1	BBEF	
CC(C)=CC=C1C(=O)[C@@H]2O[C@@H]2[C@@H](O)[C@@H]1O	2356518100	FZFOYVPJRYSIMY-GRLWKWRFSA-N	210.229	-0.049	30	1	BBEF	
O=C1C2=CCC[C@@]1(O)C#C/C=C/C#C[C@@H]2O	149715286	NRSBQPLJKFSDJK-WODDMCJRSA-N	214.220	-0.056	30	1	BBEF	
CC(C)[C@H](N)C(=O)N[C@H](CS)C(=O)O	50027149	WPSXZFTVLIAPCN-RITPCOANSA-N	220.294	-0.531	30	1	BBEF	endogenous,in-man
N#Cc1nnn([C@@H]2CN3CCC2CC3)n1	3779700	VLPPHGXXUMIIDG-MRVPVSSYSA-N	204.237	-0.189	30	1	BBEF	
C=C1[C@H](CO)OC[C@@H]1n1cnc2c(N)ncnc21	5832370	ZRANXKJKCWABOC-YUMQZZPRSA-N	247.258	-0.103	30	1	BBEF	
O=C1CNC(=O)N1CC#CCN1CCCC1	13726903	KKKHJOFUUPJCNK-UHFFFAOYSA-N	221.260	-0.363	30	1	BBEF	
C#CCOC[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(C)C(=O)[C@H]12	102934483	NNCFMBDCZRRLBH-MPXOCVNLSA-N	247.250	-0.425	30	1	BBEF	
C[C@H](C#C/C(CO)=C1\C=CC(=O)O1)CO	225180486	OHZIHJXRVSHUBQ-SREPSJJZSA-N	208.213	-0.022	30	1	BBEF	
N#Cc1c(N)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	3629188	WXUGHYQLALGICW-UHFFFAOYSA-N	238.153	-0.161	30	1	BBEF	
C#CCO[P@@](=O)(O)OP(=O)(O)O	98207788	CEUAGVILADDFJF-UHFFFAOYSA-N	216.022	-0.154	30	1	BBEF	in-vitro
O=c1ccoc(C2=C[C@H](O)[C@@H]3O[C@@H]3[C@H]2O)c1	2356412128	IFISZLXSCRLABW-DMLMCSCLSA-N	222.196	-0.474	30	1	BBEF	
C[n+]1ccn(CCS(C)(=O)=O)c1/C=N/O	6068540	UYJGLIBVYSAUJF-UHFFFAOYSA-O	232.285	-0.835	30	1	BBEF	
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CS)C(=O)O	56635210	JSZMKEYEVLDPDO-DSYKOEDSSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-man
CO[C@@H]1CC[C@@H](OS(C)(=O)=O)[C@H](CO)O1	1617314	GSUUIEBKGVTMLJ-CSMHCCOUSA-N	240.277	-0.525	30	1	BBEF	
C#C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	29340541	ZNNAPEIPLZMQPU-DJLDLDEBSA-N	236.227	-0.873	30	1	BBEF	
CN/C(=N\C#N)NCCNc1nccc(N)n1	169327597	MEARZKSAHATTMZ-UHFFFAOYSA-N	234.267	-0.883	30	1	BBEF	
C=C[C@H](O)C#CC#CC=C[C@@H](O)CC(=O)O	2356379606	AENYDSXUJZVDCG-WDEREUQCSA-N	220.224	-0.068	30	1	BBEF	
CC(=O)N(O)C[C@@H]1C[C@H]1P(=O)(O)O	13686190	LUPJKMGSDFIKFE-NTSWFWBYSA-N	209.138	-0.210	30	1	BBEF	
C=C(CC[C@@H](O)C(C)(C)O)[C@H](O)CO	14592271	GGDOZDCNLKHEMH-RKDXNWHRSA-N	204.266	-0.192	30	1	BBEF	endogenous,in-man
C[n+]1ccn(CC[N+](C)(C)C)c1/C=N/O	28769909	ANTZMHGJHNIQSP-UHFFFAOYSA-O	212.297	-0.173	30	1	BBEF	
CC(=NCCCC[C@H](N)C(=O)O)NN	1857630931	IKMPAENVJBXUQW-ZETCQYMHSA-N	202.258	-0.550	30	1	BBEF	
N#Cc1cn(C[C@@H](O)CCO)c2ncnc(N)c12	5932729	AIDCJUOFUUHEHX-QMMMGPOBSA-N	247.258	-0.372	30	1	BBEF	
CC(=O)N[C@@H](CS)C(=O)NCCS	29482405	FYQBKQCYPYVAAK-LURJTMIESA-N	222.335	-0.533	30	1	BBEF	
CCC[C@@H]1OCC2=C([C@@H]1O)[C@H](O)[C@@H]1O[C@@H]1[C@@H]2O	2356704606	AESCGIUGTAAQDV-MHDQKPLQSA-N	242.271	-0.654	30	1	BBEF	
C=C(CC[C@H](O)C(C)(C)O)[C@@H](O)CO	14592268	GGDOZDCNLKHEMH-IUCAKERBSA-N	204.266	-0.192	30	1	BBEF	endogenous,in-man
CCC=CC#CC#C[C@H](O)[C@@H](O)C(=O)O	2356656964	PVILVPHUVGPKOU-VHSXEESVSA-N	208.213	-0.234	30	1	BBEF	
COc1ccc2c(c1)[n+]([O-])c(C#N)c[n+]2[O-]	27522003	MMUBRJGFSBTYAD-UHFFFAOYSA-N	217.184	-0.013	30	1	BBEF	
Cn1c(C[C@@]2(C)CO2)cc(=O)n(C)c1=O	29489168	DDMZETCBSXORHK-JTQLQIEISA-N	210.233	-0.585	30	1	BBEF	
CC=CC(CO)=C1C(=O)C=C[C@]1(O)CO	2356790484	FPZAYXVNXIXYOM-NSHDSACASA-N	210.229	-0.286	30	1	BBEF	
CCC[S@@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473082040	FQNLKTLQJBCRCZ-LHGDZMGGSA-N	207.315	-0.641	30	1	BBEF	
C[C@@H]1C[C@@H]2O[C@@H]2[C@H]2O[C@@H]2[C@@H](O)CC(=O)O1	29041886	BVFFUSVHPGHUFQ-ATMWHSPLSA-N	214.217	-0.392	30	1	BBEF	
C=C1C[C@@](C)(Cn2ccc(=O)[nH]c2=O)OC1=O	95863690	JCMQJXWSRAZBTR-NSHDSACASA-N	236.227	-0.202	30	1	BBEF	
O=C(O)C1=C2CC[C@@H](C(=O)O)N2C(=O)CC1=O	957743278	SYHLRJAWNTXDNG-YFKPBYRVSA-N	239.183	-0.627	30	1	BBEF	
COC1=C/C(=C2/N=C(N)N=C(N)N2)C(=O)C=C1	100536437	AJRPFZWOMRJHQB-UHFFFAOYSA-N	233.231	-0.900	30	3	BBEF	
C=C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	1709537	OGHMFWYXBZGWRH-NYNCVSEMSA-N	249.230	-0.827	30	1	BBEF	
NC(=O)[C@@]1(O)C=CC(=O)C(Br)=C1	238757899	MRBDOJOQUCCNDY-SSDOTTSWSA-N	232.033	-0.380	30	1	BBEF	
C[C@H]1O[C@@H]1/C=C/C(=O)[C@H]1C(=O)OC[C@H]1CO	33954373	XSBZCRLGWCIMRF-NCZYTZEFSA-N	226.228	-0.320	30	1	BBEF	in-vitro
C#CCN/C(=C\[N+](=O)[O-])NC[C@H]1CCOC1	103157601	CMIVZKANJXICLP-YIXGCBLDSA-N	225.248	-0.089	30	1	BBEF	
CCC[C@@H]1OCC2=C([C@@H]1O)[C@H](O)[C@@H]1O[C@@H]1[C@H]2O	2356704609	AESCGIUGTAAQDV-YWDKUUMZSA-N	242.271	-0.654	30	1	BBEF	
NCCCC[C@H](N)C(=O)NC(CS)=C(O)O	100387412	NRQIQQIDPIOZAI-LURJTMIESA-N	249.336	-0.226	30	1	BBEF	endogenous,in-vitro
N#Cc1nc2nc(COCCN)[nH]c2nc1C#N	587246490	RKZCRLQFBPUSLT-UHFFFAOYSA-N	243.230	-0.428	30	1	BBEF	
CC(C)(O)C=CC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O	2356623220	STLLXMKVZSLHGS-LPEHRKFASA-N	210.229	-0.049	30	1	BBEF	
CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@@H](O)CC2=O	2356323018	FUHFXQFCROOSEZ-CWFXUQSRSA-N	242.271	-0.463	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@H](C)C1	103193236	OHBLZKKJCOBMBA-WXEKBURVSA-N	210.193	-0.249	30	1	BBEF	
C=C(C)O[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O	2356442913	UOYOAIUAONMUQR-DFTQBPQZSA-N	202.206	-0.618	30	1	BBEF	
N#CCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21	164796795	WMFCBPYKFPCFEQ-UHFFFAOYSA-N	225.595	-0.410	30	1	BBEF	
CC=CC1=C(Cl)C(=O)[C@@H](O)[C@@]1(O)C(=O)OC	2356762348	UFBNDKZEPMYKSR-PSASIEDQSA-N	246.646	-0.097	30	1	BBEF	
N#Cc1c[nH]c2nc(N)nc(NCCO)c12	1772655314	SNQBUZIZUCZVME-UHFFFAOYSA-N	218.220	-0.184	30	1	BBEF	
OC[C@H](O)C1=CC#C[C@H]2O[C@@]23C=CC=C3C#C1	2356313223	VMDQGDOIIPCVIS-BFHYXJOUSA-N	226.231	-0.080	30	1	BBEF	
CCC[C@@H]1CC2=C(C(=O)O1)[C@H](O)[C@@H]1O[C@H]1[C@H]2O	2356659628	LYVLYKYBSADXKN-DQTUXGERSA-N	240.255	-0.099	30	1	BBEF	
C=C(NNC(N)=S)[C@@H]1C(=O)C=C(C)OC1=O	957880327	IUZFJEMJBKGOIV-SSDOTTSWSA-N	241.272	-0.516	30	1	BBEF	
C=C[C@H](C=O)[C@@]1(O)CCOC(=O)/C1=C\N	30727006	GBJQPSBGSKNYHV-CCJJIOLBSA-N	211.217	-0.492	30	1	BBEF	
CCC[C@@H]1OCC2=C([C@H](O)[C@@H](O)CC2=O)[C@@H]1O	2356324110	PQSAQAWQBGVJOF-GAIPPQHRSA-N	242.271	-0.463	30	1	BBEF	
CS(=O)(=O)N/N=C/c1cccc[n+]1[O-]	169345308	PHLXNFIAJBKMDE-SOFGYWHQSA-N	215.234	-0.797	30	1	BBEF	
C[N+](C)(C)[C@@H](C(=O)O)[C@H](O)C1=NC(=S)N=C1	2356337298	XHCYUVNCYFBLRP-RNFRBKRXSA-O	244.296	-0.683	30	1	BBEF	
COCCOCn1cc[n+](C)c1/C=N/O	28767700	JYNAYMUAFBXBOA-UHFFFAOYSA-O	214.245	-0.259	30	1	BBEF	
Cn1c(C[C@@]23CCC[C@H]2O3)cc(=O)n(C)c1=O	100802133	YBOCMTWUCDIEMD-SKDRFNHKSA-N	236.271	-0.052	30	1	BBEF	
Cc1cc2c(c(=O)o1)[C@H](O)[C@H]1O[C@@H]1C2=O	102759150	RCTQINMBQHWRCE-DJLDLDEBSA-N	208.169	-0.055	30	1	BBEF	
COC(=O)C[C@@]1(O)[C@H]2O[C@H]2C(=O)C[C@H]1OC	2356672877	AOJDAZKPGYADTA-CUJWVEQBSA-N	230.216	-0.964	30	1	BBEF	
OC[C@H](O)/C1=C/C#C[C@@H]2O[C@@]23C=CC=C3C#C1	4099117	VMDQGDOIIPCVIS-QNPGQJGNSA-N	226.231	-0.080	30	1	BBEF	in-vitro
O=C(O)CCC(=O)C1=CC=C[C@H](O)[C@@H]1C(=O)O	6760898	QJYRAJSESKVEAE-WCBMZHEXSA-N	240.211	-0.022	30	1	BBEF	endogenous,in-vitro
CC(=O)Nc1ccc(C(=O)O)nc1N=C(N)N	14944681	GHPBFMJFCNOSSO-UHFFFAOYSA-N	237.219	-0.357	30	1	BBEF	
N=C(N)NN=Cc1ccc(/C=N/NC(=N)N)cc1	16051245	DJQYBCUFGZTQSR-VOOSMIBRSA-N	246.278	-0.679	30	1	BBEF	
CCCC[S@@+](N)(=O)CC[C@@H](N)C(=O)O	377833751	WDFRNLYXRQXXFS-NXSYQRQQSA-O	223.318	-0.038	30	1	BBEF	
C[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21	95564956	QVQNVZKEOBKPNJ-BQBZGAKWSA-N	249.230	-0.290	30	1	BBEF	
O=C1CC[C@@H]([C@@H](O)C#CC#CC#CCO)O1	211216535	BEWNMGCMEFDYFZ-QWRGUYRKSA-N	218.208	-0.945	30	1	BBEF	biogenic
N#Cc1cccc2nc([C@H](O)[C@@H](O)CO)[nH]c12	586889762	LLWWPGHKCMIXGM-WCBMZHEXSA-N	233.227	-0.179	30	1	BBEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C1/N=NNN1	100525689	QCEXWMTXBCFWDC-UHFFFAOYSA-N	207.149	-0.028	30	3	BBEF	
N=C1C=C(C[C@H](N)C(=O)O)C(=O)C=C1O	12503792	FKLZKBKFGLLJJV-LURJTMIESA-N	210.189	-0.241	30	1	BBEF	in-vivo
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ncn[nH]1	169310698	LTHNMKNDEOGPBM-ZETCQYMHSA-N	248.246	-0.951	30	1	BBEF	
O=C1C=c2ccccc2=C/C1=C1\NNC(=S)O1	100589583	CUZFNBNAMVZFJX-LUAWRHEFSA-N	244.275	-0.549	30	3	BBEF	
Cc1cn([C@H]2CC[C@@H](/C=N\O)O2)c(=O)[nH]c1=O	6003016	XORFVXOEVUYCGG-RIYBFAPESA-N	239.231	-0.017	30	1	BBEF	
C#CCNC(=O)c1cn(CCOC(C)=O)nn1	95597471	HBTYKASSTYPHJV-UHFFFAOYSA-N	236.231	-0.796	30	1	BBEF	
O=C(O)CCC[C@H](O)C#CC#C[C@@H]1O[C@H]1CO	2356719692	FJJWCOKCAIWBLP-VWYCJHECSA-N	238.239	-0.631	30	1	BBEF	
O=C1CC[C@@H]([C@H](O)C#CC#CC#CCO)O1	211216474	BEWNMGCMEFDYFZ-MNOVXSKESA-N	218.208	-0.945	30	1	BBEF	biogenic
C[N+]1=CC(=O)c2cc(NN=C(N)N)c(O)cc21	33839067	DXOKDCGDVYBVSG-UHFFFAOYSA-O	234.239	-0.467	30	1	BBEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@H](O)[C@H]1O[C@@H]21	2356456972	YMNKNQQAZLBJFA-GOZTYBTRSA-N	226.228	-0.489	30	1	BBEF	
O=C(C[C@H]1SC(N2CCCC2)=NC1=O)NO	96269510	AFKLEVSACXFIQN-ZCFIWIBFSA-N	243.288	-0.024	30	1	BBEF	
OC[C@@H](O)[C@H](O)C#CC#CC=CCl	2356668000	ZKPPRIKIQSRGPP-RKDXNWHRSA-N	200.621	-0.540	30	1	BBEF	
O=C(CO)N(O)CCCCOP(=O)(O)O	73198807	CXUUZHYQJYZKBK-UHFFFAOYSA-N	243.152	-0.914	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1COC[C@@H]1C	103209769	MNJNAEYVSCZHFL-BQBZGAKWSA-N	216.241	-0.374	30	1	BBEF	
O=C[C@H](CC(=O)O)NC(=O)c1ccccn1	13533694	ODTNSYRWBQGPRL-ZETCQYMHSA-N	222.200	-0.146	30	1	BBEF	
[N-]=[N+]=C1C=CC(=O)C(S(=O)(=O)O)=C1	26285019	AESOAPDOHQLZNT-UHFFFAOYSA-N	200.175	-0.432	30	1	BBEF	
CC(=O)/N=C1/SC(S(N)(=O)=O)=N[C@@H]1C	89470161	TVFUNVYQAUXFOY-WTTJGACXSA-N	235.290	-0.289	30	1	BBEF	
O=C1CCCN1CC#CCn1cncn1	13823270	VCTFAXMDLQLUBP-UHFFFAOYSA-N	204.233	-0.096	30	1	BBEF	
O=C1C(Br)=C[C@H](O)[C@H]2O[C@@H]12	26286113	LCDPFZRKMYSWHQ-LFRDXLMFSA-N	205.007	-0.024	30	1	BBEF	
O=C(CC(=O)NCCc1ccccn1)NO	35275021	JUAOKKLDZVZWIC-UHFFFAOYSA-N	223.232	-0.364	30	1	BBEF	
N#Cc1cnc2n(COCCO)cnc(N)c1-2	40670336	NMICJMHYVLMAIT-UHFFFAOYSA-N	233.231	-0.197	30	1	BBEF	
C#CCNC[C@H](O)COc1ccc(C(N)=O)cc1	96934656	DXZWRRFDEWROTK-NSHDSACASA-N	248.282	-0.252	30	1	BBEF	
OCC=CC#CC#CC#CC=C[C@@H](O)CO	2356573957	HRBLMIJITJUEFW-CYBMUJFWSA-N	216.236	-0.546	30	1	BBEF	
C=C[C@H](C=O)[C@@]1(O)CCOC(=O)C1=CN	2356693317	GBJQPSBGSKNYHV-XCBNKYQSSA-N	211.217	-0.492	30	1	BBEF	
COC(=O)[C@H](C)NC=C1C(=O)CCOC1=O	2356398947	IQPHQBJEKMFVBO-LURJTMIESA-N	227.216	-0.463	30	1	BBEF	
N/C(=N/N=C/c1ccc(O)c(O)c1)NO	6500178	KBAJJBRVKBFXAR-ONNFQVAWSA-N	210.193	-0.275	30	1	BBEF	
CC(C)C[S@@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473082502	IXNMMYCQOCJNID-ZSJJWGNYSA-N	221.342	-0.395	30	1	BBEF	
C=C(C)O[C@@H]1[C@H]2OC[C@@H](O2)[C@H](O)[C@@H]1O	2356442916	UOYOAIUAONMUQR-QVWMKHDWSA-N	202.206	-0.618	30	1	BBEF	
CC(C)C[C@H](NC(=O)C(=O)NO)C(=O)N(C)C	28008844	KKZUWROSSZALIB-ZETCQYMHSA-N	245.279	-0.889	30	1	BBEF	
Cn1c([N+](=O)[O-])cnc1CC(=O)ON	40510573	MPHMVTAKLRJRDQ-UHFFFAOYSA-N	200.154	-0.712	30	1	BBEF	
C=C[C@@H]1CC(NC(=O)/C(C#N)=N/OC)=NO1	103181783	ONFATIPSQXGAEJ-MWCOOCGOSA-N	222.204	-0.083	30	1	BBEF	
Cc1cccc2n1cc(/C=N/NC(=N)NO)[n+]2C	49799834	YMRMFYQOXUDHFE-AWNIVKPZSA-N	247.282	-0.091	30	1	BBEF	
COS(=O)(=O)CCO/N=[N+](\[O-])NC(C)C	95577498	IOIUESQMZUKHOH-UHFFFAOYSA-N	241.269	-0.230	30	1	BBEF	
C/C=C1/NNc2c(C#N)c(N)nn2C1=O	958582237	MYIHJFQNMSYFQI-GORDUTHDSA-N	204.193	-0.189	30	1	BBEF	
C[C@H]1O[C@@]1(C)Cc1cc(=O)n(C)c(=O)n1C	27520965	FDODINIYMIDPJC-HQJQHLMTSA-N	224.260	-0.196	30	1	BBEF	
N#Cc1cccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12	586889764	LLWWPGHKCMIXGM-WPRPVWTQSA-N	233.227	-0.179	30	1	BBEF	
CC(C)(N)[C@H](O)NCC(=O)N1CCC[C@H]1C#N	26666851	BGLKOWWSRSEPEL-WPRPVWTQSA-N	240.307	-0.854	30	1	BBEF	
CC[C@H]1CC(=O)N(OS(C)(=O)=O)C1=O	100758509	JYRSZEBPRVWYKO-YFKPBYRVSA-N	221.234	-0.337	30	1	BBEF	
COC(=O)/C=C\C#CC#C[C@@H]1O[C@@H]1CO	137315842	DHUOSWGSFRCYSJ-ZBOIFRAGSA-N	206.197	-0.518	30	1	BBEF	
C[C@@H]1C[C@@H](O)[C@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1	238778089	GSXXKILAEILYRX-CCYQRUOZSA-N	214.217	-0.633	30	1	BBEF	
CC1=CC(=O)[C@]2(CC[C@H](C)C(=O)O2)[C@H](O)[C@@H]1O	2356719005	MMVVQWHXKIAXOJ-ZPRHFPMVSA-N	240.255	-0.051	30	1	BBEF	
CC1=CC(=O)C2=C[C@H](O)[C@@H]3O[C@@H]3[C@@]2(O)C1	2356829784	JBVIKYDNIBXOGO-XWLWVQCSSA-N	208.213	-0.295	30	1	BBEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](N)CS)C(=O)O	56635205	VBIIZCXWOZDIHS-QYNIQEEDSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-man
CC(=O)C=C[C@]1(O)[C@@](C)(O)C[C@H](O)C[C@@]1(C)O	2356336266	KMBKVLDJXQMMRB-NEBACSHRSA-N	244.287	-0.481	30	1	BBEF	
COC(=O)C[C@@]12O[C@@H]1C(=O)C(OC)=CC2=O	13443170	GGCZDTBQVQMCCX-ZJUUUORDSA-N	226.184	-0.631	30	1	BBEF	
N#Cc1cn(C[C@@H](O)CO)c2ncnc(N)c12	5932730	LYODPVFJQMTFNT-SSDOTTSWSA-N	233.231	-0.762	30	1	BBEF	
C[C@H](O)C(NC(=O)[C@H](N)CS)=C(O)O	100386354	FWMFMDNJKJRSDX-IUYQGCFVSA-N	222.266	-0.974	30	1	BBEF	endogenous,in-vitro
Cc1cn([C@@H]2C=CC(=O)[C@@H](C)O2)c(=O)[nH]c1=O	1625737	QPYYQASWHIBPQN-APPZFPTMSA-N	236.227	-0.112	30	1	BBEF	
C=C[C@H](C=O)[C@]1(O)CCOC(=O)/C1=C\N	30727003	GBJQPSBGSKNYHV-LVDIUJJISA-N	211.217	-0.492	30	1	BBEF	
CC(C)(O)C=CC1=CC(=O)[C@@H]2O[C@H]2[C@H]1O	2356623212	STLLXMKVZSLHGS-GUBZILKMSA-N	210.229	-0.049	30	1	BBEF	
CC(C)CSC[C@H](O)[C@H](O)[C@H](O)C=O	85601535	YRYSTVYVSOLNOU-HRDYMLBCSA-N	222.306	-0.343	30	1	BBEF	in-vitro
COC1=CC(=O)[C@]2(C[C@@H]2C(C)(C)O)[C@H](O)[C@H]1O	2356462265	LVVJZUGPJDVYAG-DLYFRVTGSA-N	242.271	-0.402	30	1	BBEF	
C=C[C@@H](C=O)[C@@]1(O)CCOC(=O)/C1=C\N	30727000	GBJQPSBGSKNYHV-GTWPDCALSA-N	211.217	-0.492	30	1	BBEF	
C=C1[C@H](O)[C@](C)(O)[C@@](O)(C(C)C)[C@H]1C(=O)O	2356802933	WOKKVHZSRZBBBW-YKDSUIRESA-N	230.260	-0.244	30	1	BBEF	
N#Cc1c[nH]c2nc(N)nc(N3CC[C@@H](O)C3)c12	1772644418	QQFXLXJVJVOVEK-SSDOTTSWSA-N	244.258	-0.017	30	1	BBEF	
C[C@@H]1O[C@@H]1C=CC(=O)OC[C@@H]1COC(=O)[C@@H]1O	2356699274	MDZROSJVVHMKCB-OKJYPTKPSA-N	242.227	-0.593	30	1	BBEF	
Cc1cn([C@H]2C=CC(=O)[C@H](C)O2)c(=O)[nH]c1=O	1625738	QPYYQASWHIBPQN-IONNQARKSA-N	236.227	-0.112	30	1	BBEF	
N[C@@H](C(=O)NO)C(=O)NCc1ccc(F)cc1	35272863	ISDQFHODNAKRHW-MRVPVSSYSA-N	241.222	-0.725	30	1	BBEF	
C[C@@H]1O[C@H]1/C=C/C(=O)[C@H]1C(=O)OC[C@H]1CO	6066874	XSBZCRLGWCIMRF-CZEXIGJSSA-N	226.228	-0.320	30	1	BBEF	in-vitro
CC(=O)N(C)CC#CCN1CCC[C@H](O)C1	26016807	OKLPJUHVEMNBKH-LBPRGKRZSA-N	224.304	-0.075	30	1	BBEF	
CN(CC(=O)NO)C(=O)[C@@H]1CCC[C@H]1C(=O)O	27756367	VIPHGPCCWVUWJA-RNFRBKRXSA-N	244.247	-0.549	30	1	BBEF	
C[C@@H]1CC/C(=N\N)c2ncc(C(=O)O)c(=O)n21	29317033	YPEWAVQABSGNSF-NIDKXQMSSA-N	236.231	-0.041	30	1	BBEF	
CC(=O)C[C@]1(O)C(=N)C(C(=O)O)=C(O)[C@H]2O[C@@H]21	2356328465	VKKYJXLQEGBUNY-PMVVWTBXSA-N	241.199	-0.606	30	1	BBEF	
C=C(CO)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H]1CO	2356545765	ZHKYTTFZXBSTEE-XKNYDFJKSA-N	202.250	-0.725	30	1	BBEF	
C/C=C(\C)C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O	13553994	KXIKDXSMKCFEQK-YLQJLPCGSA-N	210.229	-0.048	30	1	BBEF	
C[C@H](NC(=O)[C@H](N)C(C)(C)S)C(=O)O	25978414	GOQTYTVGYGFXEH-WHFBIAKZSA-N	220.294	-0.389	30	1	BBEF	
CCOC(=O)/N=C(/N)NCCC(=O)O	28231131	IOOSMCLEZIGBAC-UHFFFAOYSA-N	203.198	-0.478	30	1	BBEF	
COC1=CC(=O)c2c(c(CO)nn2C)C1=O	96923216	NTLVFDXQJMUZCL-UHFFFAOYSA-N	222.200	-0.178	30	1	BBEF	
CCC[C@@H]1CC2=C(C(=O)O1)[C@H](O)[C@@H]1O[C@@H]1[C@@H]2O	2356659630	LYVLYKYBSADXKN-RDIDNJODSA-N	240.255	-0.099	30	1	BBEF	
C[C@H](O)CC(=O)N(O)CCCP(=O)(O)O	13644034	NTJDPELMNXDYPL-LURJTMIESA-N	241.180	-0.457	30	1	BBEF	
Cc1cc2c(c(=O)o1)[C@@H](O)[C@H]1O[C@@H]1C2=O	102618830	RCTQINMBQHWRCE-IWSPIJDZSA-N	208.169	-0.055	30	1	BBEF	
CCC[C@@H]1OCC2=C([C@@H]1O)[C@H](O)[C@H](O)CC2=O	2356324112	PQSAQAWQBGVJOF-RBLKWDMZSA-N	242.271	-0.463	30	1	BBEF	
CCCOC(=O)[C@@H](N)CC/N=C(\N)N(C)C	96900204	DJOALUSIMVVTHA-QMMMGPOBSA-N	230.312	-0.467	30	1	BBEF	
N#CCO[P@@](=O)(O)OP(=O)(O)O	103209322	BOMYLACKMKPNJD-UHFFFAOYSA-N	217.010	-0.264	30	1	BBEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CCO)CN1	28816184	KIXNBKBVFSPHGP-DCAQKATOSA-N	237.303	-0.139	30	1	BBEF	
O=C(O)CCC/N=C/C1=C(O)CNC1=O	101521521	XPGRWMITFOMIRI-ONNFQVAWSA-N	212.205	-0.136	30	1	BBEF	
CS(=O)(=O)/N=C(\O)COP(=O)(O)O	28564352	KRLKYDJDPJABAK-UHFFFAOYSA-N	233.138	-0.988	30	1	BBEF	
N#Cc1cccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12	586891873	QUBVTKOPZTUXQR-RKDXNWHRSA-N	247.210	-0.087	30	1	BBEF	
C[C@H](O)[C@H](N)C(=O)NC(CS)=C(O)O	100388157	FDQJJJBZOFGRBS-UCORVYFPSA-N	222.266	-0.974	30	1	BBEF	endogenous,in-vitro
CC(C)[C@H](CC(=O)NO)C(=O)NCCC(=O)O	13741622	OCESJSSXBGEGOH-ZETCQYMHSA-N	246.263	-0.255	30	1	BBEF	
N#C[C@@H](C(N)=O)[C@H](SCCO)c1cnc[nH]1	1772634524	GTZWSQIFGCEBME-SVRRBLITSA-N	240.288	-0.199	30	1	BBEF	
CN/C(=N\C#N)NCCCNc1nccc(N)n1	169327599	SFSJSTBGNLEEBM-UHFFFAOYSA-N	248.294	-0.493	30	1	BBEF	
N[C@H](C(=O)NO)C(=O)N1CCc2ccccc2C1	96902316	HJEMTYMWQBGBSK-SNVBAGLBSA-N	249.270	-0.596	30	1	BBEF	
NCCCC(=O)N(O)CCCP(=O)(O)O	13644090	JBKGBLSHWCULKK-UHFFFAOYSA-N	240.196	-0.489	30	1	BBEF	
N=CNC(CCCN=C(N)N)=C(O)O	100389289	RWZRFKMRNMATOY-UHFFFAOYSA-N	201.230	-0.478	30	1	BBEF	endogenous,in-vitro
C=C(N)C(=O)/C=C\NCCCC[C@H](N)C(=O)O	263620500	HDSUFAZLYUUHFR-PGBBXKAQSA-N	241.291	-0.287	30	1	BBEF	in-vitro
COC1=CC(=O)/C(=C(\C)NN=C(N)N)C=C1	103786564	BFOJMSRYKKVXDT-SOFGYWHQSA-N	222.248	-0.292	30	3	BBEF	
CO[C@@H]1O[C@H](CO)[C@@H](N=C(C)C)[C@@H]1O	17325182	RCKOEFTVECPZLA-LURQLKTLSA-N	203.238	-0.440	30	3	BBEF	
O=C(O)CCCNC=C1C(=O)CCOC1=O	2356525277	MELIWWVKDGMMLG-UHFFFAOYSA-N	227.216	-0.159	30	1	BBEF	
CC(=O)[C@H](CC(=O)O)NC(=O)CS	6363626	BSLDCFOJAJXQLY-YFKPBYRVSA-N	205.235	-0.535	30	1	BBEF	in-vitro
CC(=O)/C=C/[C@]1(O)[C@@](C)(O)C[C@H](O)C[C@@]1(C)O	299833178	KMBKVLDJXQMMRB-DKQMRYLOSA-N	244.287	-0.481	30	1	BBEF	
CN(C)CCCNCCCCNC(=O)/C=N\O	13119648	IXAQIGCWBJQRBH-UVTDQMKNSA-N	244.339	-0.116	30	1	BBEF	
CN/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O	103235906	VFBOGZBMWBKVPD-VZUCSPMQSA-N	226.236	-0.752	30	1	BBEF	
C=C[C@@H](O)C#CC#CC=C[C@H](O)CC(=O)O	2356379604	AENYDSXUJZVDCG-MNOVXSKESA-N	220.224	-0.068	30	1	BBEF	
C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C=C(F)C1=O	49016111	JUHZTVUXWWQFER-SVGQVSJJSA-N	240.190	-0.124	30	1	BBEF	
CS(=O)(=O)CCOCn1ccnc1/C=N/O	28770270	WATQTSCZQIYZRX-UXBLZVDNSA-N	247.276	-0.290	30	1	BBEF	
CCO[C@@H]1OCC[C@@H]2[C@H](O)[C@@H]3O[C@]3(CO)[C@H]21	2356497071	YJOYYSNWDZCBDG-WYVINJBVSA-N	230.260	-0.494	30	1	BBEF	
CC1(C)S[C@@H]2[C@@H](N)C(=NO)N2[C@@H]1C(=O)O	2356530257	KKDXDHSIKVQIGX-MRKVFDINSA-N	231.277	-0.278	30	1	BBEF	
O=C1CC[C@H]([C@H](O)C#CC#CC#CCO)O1	2356404030	BEWNMGCMEFDYFZ-GHMZBOCLSA-N	218.208	-0.945	30	1	BBEF	
CCC[C@@H]1CC2=C(C(=O)O1)[C@H](O)[C@@H]1O[C@@H]1[C@H]2O	2356659629	LYVLYKYBSADXKN-JGVZAMNVSA-N	240.255	-0.099	30	1	BBEF	
COC(=O)C=C[C@@]1(O)C=CC(=O)C[C@H]1OC	2356739639	PQHLYDVQONASLU-KOLCDFICSA-N	226.228	-0.009	30	1	BBEF	
CC=CC1=C2C(=O)C[C@H](O)[C@]2(O)CO[C@H]1O	2356798429	PGXFVZZCLHXKHT-JMJZKYOTSA-N	226.228	-0.728	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@@H](C)C1	103193239	OHBLZKKJCOBMBA-ZVXAHTMHSA-N	210.193	-0.249	30	1	BBEF	
CCS(=O)(=O)CCn1cc[n+](C)c1/C=N/O	28770027	DVNAWOTWGXXNEM-UHFFFAOYSA-O	246.312	-0.445	30	1	BBEF	
CCO[C@@H]1OCC[C@H]2[C@H](O)[C@@H]3O[C@]3(CO)[C@@H]12	35032731	YJOYYSNWDZCBDG-VFZPANTDSA-N	230.260	-0.494	30	1	BBEF	
C#CCCCN1CS(=O)(=O)CC1=O	1857618123	HOCSMPIFSHQWBC-UHFFFAOYSA-N	201.247	-0.386	30	1	BBEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@H](O)[C@@H]1O[C@H]21	2356456973	YMNKNQQAZLBJFA-KDDQHCCQSA-N	226.228	-0.489	30	1	BBEF	
N#Cc1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1	586891869	QTQFAPXSLXZOHH-RKDXNWHRSA-N	247.210	-0.087	30	1	BBEF	
C/C(=N/CCCO)c1c(O)nc(=O)[nH]c1O	1779698557	DBULUSLMCLKECX-YHYXMXQVSA-N	227.220	-0.628	30	1	BBEF	
C[N+](C)(C)[C@H](C(=O)O)[C@@H](O)C1=NC(=S)N=C1	2356337296	XHCYUVNCYFBLRP-BQBZGAKWSA-O	244.296	-0.683	30	1	BBEF	
COC1=CC(=O)c2ncnc(NCCO)c2C1=O	27522685	ZUYVLTSAKBMGLD-UHFFFAOYSA-N	249.226	-0.210	30	1	BBEF	
CC1(C)CC(=O)C2=C(O1)[C@@H](O)[C@H](O)[C@H]1O[C@@H]21	140317806	YMNKNQQAZLBJFA-ZRUAGYDASA-N	226.228	-0.489	30	1	BBEF	
N=N/C(N)=N/NCc1cccc(C(=N)N)n1	169714484	HVIOZHZHTXIYHY-UHFFFAOYSA-N	220.240	-0.284	30	1	BBEF	
Cc1nnc(NN/C=C2\C=CC=CC2=O)n1N	13122431	KXCJAAXMHVYLFJ-SOFGYWHQSA-N	232.247	-0.204	30	3	BBEF	
C[C@@H]1O[C@@H]1C=CC(=O)OC[C@H]1COC(=O)[C@@H]1O	2356699276	MDZROSJVVHMKCB-QHOPCYEYSA-N	242.227	-0.593	30	1	BBEF	
CCOS(=O)(=O)CS(C)(=O)=O	1582661	SJEWVQQNCSXMNO-UHFFFAOYSA-N	202.253	-0.645	30	1	BBEF	
CC(=O)NS(=O)(=O)CCCN(O)C(C)=O	299861723	IRGTWOOYFUQDOC-UHFFFAOYSA-N	238.265	-0.920	30	1	BBEF	
N#Cc1ccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2c1	586891867	QTQFAPXSLXZOHH-DTWKUNHWSA-N	247.210	-0.087	30	1	BBEF	
C=CCN/C(N)=N\CCC[C@@H](N)C(C)=O	27300398	SQSAXRFSMUPPDO-SECBINFHSA-N	212.297	-0.227	30	1	BBEF	
COC(=O)[C@H](C)N/C=C1/C(=O)CCOC1=O	238771703	IQPHQBJEKMFVBO-ZHURGCMGSA-N	227.216	-0.463	30	1	BBEF	
CCC[C@H](O)[C@@H]1OCC2=C1[C@@H](O)[C@H](O)CC2=O	2356323019	FUHFXQFCROOSEZ-HSDOENETSA-N	242.271	-0.463	30	1	BBEF	
O=C(CCC(=O)N1CCC[C@@H]1C(=O)O)NO	26163960	RIUWPQJZYUEURU-ZCFIWIBFSA-N	230.220	-0.652	30	1	BBEF	
COCCNC(=NCCCCN)NO	1857547519	VKMJFTKKOMFTTE-UHFFFAOYSA-N	204.274	-0.704	30	1	BBEF	
CCOC(=O)C1=CN[S@@](C)(=O)=CC1=O	957933540	BIQZDGKJVKUKOZ-AWEZNQCLSA-N	217.246	-0.763	30	1	BBEF	
CC(=O)C=CC1(O)[C@](C)(O)CC(O)C[C@@]1(C)O	2356336265	KMBKVLDJXQMMRB-BFUDSRACSA-N	244.287	-0.481	30	1	BBEF	
NC(=O)[C@]1(O)C=CC(=O)C(Br)=C1	2356453057	MRBDOJOQUCCNDY-ZETCQYMHSA-N	232.033	-0.380	30	1	BBEF	
O=P(O)(O)/C(=N/C1CCC1)[PH](O)(O)O	169717881	RCJQASUAORBPKK-AATRIKPKSA-N	245.108	-0.456	30	1	BBEF	
C[C@@](O)(C#Cc1cc(CO)ccc1O)CO	13334723	KEIBJMJTHYJQLI-GFCCVEGCSA-N	222.240	-0.021	30	1	BBEF	
C=CC=C(CO)[C@H]1C(=O)C=C[C@@]1(O)CO	2356755680	HQFWOVAEQSTYLF-WDEREUQCSA-N	210.229	-0.430	30	1	BBEF	
O=C1NC(=O)C(/C=N/C2N=NN=N2)C(=O)N1	103235882	HOXLGSKRZSDVCT-LREOWRDNSA-N	223.152	-0.844	30	1	BBEF	
C/C=C/C1=C(Cl)C(=O)[C@@H](O)[C@@]1(O)C(=O)OC	13385942	UFBNDKZEPMYKSR-KHSHYHJCSA-N	246.646	-0.097	30	1	BBEF	
N#C[C@@H]1C[C@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(CO)CCC1	101020149	CMKYSPWIUMHMJR-XWLWVQCSSA-N	249.314	-0.011	30	1	BBEF	
N/C(=N/O)c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1	35080304	BRFWSJMNTHJXBN-LDYMZIIASA-N	247.302	-0.026	30	1	BBEF	
CC[C@H](CO)NCC(=O)N1CCC[C@H]1C#N	26663616	OVHUOJOQMWBUTG-ZJUUUORDSA-N	225.292	-0.139	30	1	BBEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)C(N)=O	2356301832	YTQGRUQHLIFTJI-UTLUCORTSA-N	237.303	-0.516	30	1	BBEF	
C=CCNC(=O)C[n+]1cccc(C(N)=O)c1	24155110	CVWMZOGTTLOXKT-UHFFFAOYSA-O	220.252	-0.625	30	1	BBEF	
CO[C@@H]1O[C@H](CO)[C@H](N=C(C)C)[C@@H]1O	149740977	RCKOEFTVECPZLA-RYPBNFRJSA-N	203.238	-0.440	30	3	BBEF	
COC(=O)C[C@]12O[C@@H]1C(=O)C(OC)=CC2=O	100799735	GGCZDTBQVQMCCX-NXEZZACHSA-N	226.184	-0.631	30	1	BBEF	
O=C(O)C(=O)C[C@@H]1CC[C@H](O)[C@@H]2O[C@H]12	2356821653	GDGJNVNXUIMBFT-MGVQOFIGSA-N	200.190	-0.432	30	1	BBEF	
CC[C@@H]1CC(=O)N(OS(C)(=O)=O)C1=O	40464982	JYRSZEBPRVWYKO-RXMQYKEDSA-N	221.234	-0.337	30	1	BBEF	
CO/N=C(\C)CCN1CCN/C1=N\[N+](=O)[O-]	103201736	YTYOKGUWTQWQHN-YRNVUSSQSA-N	229.240	-0.148	30	1	BBEF	
Nc1nc(=O)cc(NN=C2C=CC(=O)C=C2)[nH]1	100583994	XJZYVPJYRQJBNG-UHFFFAOYSA-N	231.215	-0.185	30	3	BBEF	
Cn1c(C[C@]23CCC[C@@H]2O3)cc(=O)n(C)c1=O	100802131	YBOCMTWUCDIEMD-JOYOIKCWSA-N	236.271	-0.052	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@@H]1COC[C@@H]1C	103209777	MNJNAEYVSCZHFL-NKWVEPMBSA-N	216.241	-0.374	30	1	BBEF	
CCCCOC(=O)[C@@H](N)CC/N=C(\N)N(C)C	28469675	LYDSHURCPDYTNP-VIFPVBQESA-N	244.339	-0.077	30	1	BBEF	
CCC[S@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473082039	FQNLKTLQJBCRCZ-WBPNIITGSA-N	207.315	-0.641	30	1	BBEF	
N/C(=N\[N+](=O)[O-])NNC=C1C=CC(=O)C=C1	18190066	GETUNOHAESUFLV-UHFFFAOYSA-N	223.192	-0.834	30	3	BBEF	
Cc1cn([C@H]2C=CC(=O)[C@@H](C)O2)c(=O)[nH]c1=O	1625736	QPYYQASWHIBPQN-VXNVDRBHSA-N	236.227	-0.112	30	1	BBEF	
C=C1[C@H](CO)OC[C@@H]1n1cnc2c(=O)[nH]cnc21	5851998	UDAAQRBVHKOZIF-YUMQZZPRSA-N	248.242	-0.392	30	1	BBEF	
C[n+]1ccn(CCCS(C)(=O)=O)c1/C=N/O	28769268	ITNKROCVYZUUDK-UHFFFAOYSA-O	246.312	-0.445	30	1	BBEF	
N[C@H](C[C@@H]1CC[C@H](O)[C@@H]2O[C@H]12)C(=O)O	2356344071	YMLXTGCTHGQQKS-YMVPXFTJSA-N	201.222	-0.673	30	1	BBEF	
C=CCN(CC=C)[C@H](CN1CC1)C(N)=O	169344924	ZSRFZMQTTAFOHI-SNVBAGLBSA-N	209.293	-0.170	30	1	BBEF	
COC(=O)C[C@]1(O)[C@H](OC)CC(=O)[C@H]2O[C@H]21	2356672880	AOJDAZKPGYADTA-QQRDMOCMSA-N	230.216	-0.964	30	1	BBEF	
O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1C[C@@H]1CO1	28826430	JHZYDBBGUGDEJL-XGQMLPDNSA-N	223.228	-0.452	30	1	BBEF	
CC(C)[C@@H](CC(=O)NO)C(=O)NCCC(=O)O	13741621	OCESJSSXBGEGOH-SSDOTTSWSA-N	246.263	-0.255	30	1	BBEF	
OC[C@H](O)[C@H](O)C#CC#Cc1ccccc1	14651866	DJTPAMNBANNQOP-OLZOCXBDSA-N	216.236	-0.244	30	1	BBEF	
O=[N+]([O-])/N=C1\NCCN1C[C@@H]1C[C@@H]2O[C@@H]2C1	103201732	AWLFEZCVQJQJLV-RNLVFQAGSA-N	226.236	-0.383	30	1	BBEF	
CC1=CC(=O)[C@]2(CC[C@H](C)C(=O)O2)[C@@H](O)[C@H]1O	2356719003	MMVVQWHXKIAXOJ-XAKBEVMPSA-N	240.255	-0.051	30	1	BBEF	
CCC[C@H](O)[C@H]1OCC2=C1[C@@H](O)[C@H]1O[C@H]1[C@@H]2O	34773167	SRPYFEBUZUGTPY-LIZSVFRJSA-N	242.271	-0.654	30	1	BBEF	
C#C[C@@]1(CO)CC[C@@H](n2ccc(N)nc2=O)O1	5826929	OTTKYRQDBZCWQC-ONGXEEELSA-N	235.243	-0.501	30	1	BBEF	
CC(=O)N(O)CCCC(=O)NS(C)(=O)=O	72180961	XXKKHVWDUWZHEG-UHFFFAOYSA-N	238.265	-0.920	30	1	BBEF	
N[C@H](CC(=O)O)C(=O)NC(CS)=C(O)O	100386160	IZCCMSHYSLSOEY-GSVOUGTGSA-N	236.249	-0.881	30	1	BBEF	endogenous,in-vitro
N[C@H](CS)C(=O)NC(CS)=C(O)O	100386261	LZCRPPHWAVNPOB-GSVOUGTGSA-N	224.307	-0.425	30	1	BBEF	endogenous,in-vitro
N=C(NO)N/N=C/c1ccc(O)cc1O	49802934	PNGMLNSGKLHQOW-ONNFQVAWSA-N	210.193	-0.065	30	1	BBEF	
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@]1(O)[C@H]2O[C@H]2CCN31	1857550476	PTNZXCYCWIOQBJ-RDIPFHLNSA-N	247.250	-0.288	30	1	BBEF	
CC[C@H](C)[C@@H](NC(=O)[C@H](N)CS)C(=O)O	50027549	VBIIZCXWOZDIHS-RRKCRQDMSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-man
Nc1ncnc2c1cnn2[C@@H](F)C#CCO	27989376	XNKIUSYHPZFJAI-SSDOTTSWSA-N	221.195	-0.128	30	1	BBEF	
C=C/C=C1/[C@@H](O)O[C@]2(CO)C=CC(=O)[C@H]12	138804232	NVVCRWXQDUOVSO-QQXITFKWSA-N	208.213	-0.066	30	1	BBEF	
C=C(C)O[C@H]1[C@H]2OC[C@H](O2)[C@@H](O)[C@H]1O	238738788	UOYOAIUAONMUQR-CBHQDSPSSA-N	202.206	-0.618	30	1	BBEF	
C[C@@H](C#CC(CO)=C1C=CC(=O)O1)CO	2356451693	OHZIHJXRVSHUBQ-QMMMGPOBSA-N	208.213	-0.022	30	1	BBEF	
C=C1[C@H](O)[C@](C)(O)[C@](O)(C(C)C)[C@@H]1C(=O)O	2356802932	WOKKVHZSRZBBBW-UUTMEEIUSA-N	230.260	-0.244	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1CCO[C@@H]1C	103209626	CKEVUEPLOLUVGN-RNFRBKRXSA-N	216.241	-0.232	30	1	BBEF	
C=CC=C1[C@H](O)O[C@@]2(CO)C=CC(=O)[C@H]12	2356615876	NVVCRWXQDUOVSO-HBNTYKKESA-N	208.213	-0.066	30	1	BBEF	
CC(C)(O)[C@@H]1C[C@@H]2CC(=O)[C@]3(C)O[C@@H]3[C@]2(O)O1	2356572032	NDNCKIMCAYHONT-ZSZJGPBUSA-N	242.271	-0.019	30	1	BBEF	
COC(=O)C[C@@]1(O)[C@H]2O[C@@H]2C(=O)C[C@H]1OC	2356672879	AOJDAZKPGYADTA-PRQTWWFRSA-N	230.216	-0.964	30	1	BBEF	
C=CC=C1[C@@H]2C(=O)C=C[C@]2(O)CO[C@H]1O	2356796098	MUOYGJOIGDSLPZ-MXWKQRLJSA-N	208.213	-0.066	30	1	BBEF	
CC(C)(O)/C=C/C1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O	27097742	STLLXMKVZSLHGS-DXQGWMINSA-N	210.229	-0.049	30	1	BBEF	
O=C1C=CCO[C@@H]1n1cc(F)c(=O)[nH]c1=O	71329640	SEVHTONQYXGODI-QMMMGPOBSA-N	226.163	-0.670	30	1	BBEF	
N=C(N)NN/C=C1\C=CC=C([N+](=O)[O-])C1=O	13120527	DFBTZSZLVNUKMI-SNAWJCMRSA-N	223.192	-0.843	30	3	BBEF	
Nc1nnnn1N/C=C1\C=C(Cl)C=CC1=O	100535605	HLRKLSJJLAXXTE-SNAWJCMRSA-N	238.638	-0.056	30	3	BBEF	
C[C@@H]1C[C@@H](O)[C@H](O)/C=C/[C@H]2O[C@H]2C(=O)O1	154795224	GSXXKILAEILYRX-CVNHGOGGSA-N	214.217	-0.633	30	1	BBEF	
CN(C)/C=N\c1ccn(CCO)c(=O)n1	17198217	HXQFQHVGUZEAFJ-YFHOEESVSA-N	210.237	-0.543	30	1	BBEF	
CC1=CC(=O)[C@]2(CC[C@H](C)C(=O)O2)[C@H](O)[C@H]1O	2356719002	MMVVQWHXKIAXOJ-IGYIBNOWSA-N	240.255	-0.051	30	1	BBEF	
C=C1[C@H](O)[C@](C)(O)[C@](O)(C(C)C)[C@H]1C(=O)O	2356802930	WOKKVHZSRZBBBW-IFFSRLJSSA-N	230.260	-0.244	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](C=O)O1	29344311	RCDFJAGJTPJMSL-QYNIQEEDSA-N	249.230	-0.744	30	1	BBEF	
CC(=O)C[C@]1(O)C(=N)C(C(=O)O)=C(O)[C@@H]2O[C@@H]21	2356328463	VKKYJXLQEGBUNY-HKPALBBZSA-N	241.199	-0.606	30	1	BBEF	
CC/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](C)(O)NC2=O	28370405	AOTPLUXUTQHKIF-WCGRVGSZSA-N	225.244	-0.112	30	1	BBEF	
CON(C)C(=N)/N=C/CC[C@H](N)C(=O)O	103527168	QNJBMUDCQGTHKO-RDAUCJEISA-N	216.241	-0.323	30	1	BBEF	in-vitro
CC#CC#CC1=C(CCCCO)[C@H](O)[C@H](O)C1=O	1857557477	NDSKXWOIUBWWMQ-UONOGXRCSA-N	248.278	-0.223	30	1	BBEF	
NC1=NC(=O)/C(=N\Nc2ccccc2)C(N)=N1	104032135	WSZAQSLVPKMJSV-APSNUPSMSA-N	230.231	-0.333	30	3	BBEF	
COC(=O)C=C[C@@]1(O)C=CC(=O)C[C@@H]1OC	2356739641	PQHLYDVQONASLU-ONGXEEELSA-N	226.228	-0.009	30	1	BBEF	
N#C[C@@H](C(N)=O)[C@@H](SCCO)c1cnc[nH]1	1772634522	GTZWSQIFGCEBME-HTRCEHHLSA-N	240.288	-0.199	30	1	BBEF	
C[N+](C)(C)[C@H](C(=O)O)[C@H](O)C1=NC(=S)N=C1	2356337297	XHCYUVNCYFBLRP-NKWVEPMBSA-O	244.296	-0.683	30	1	BBEF	
C#CCOC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(C)C(=O)[C@H]12	6005590	NNCFMBDCZRRLBH-KEPMVKOISA-N	247.250	-0.425	30	1	BBEF	
C#CCOC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12	254134352	NNCFMBDCZRRLBH-BSTOTGJRSA-N	247.250	-0.425	30	1	BBEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnn[nH]1	169310697	AUGPBTYKMNUDPD-ZETCQYMHSA-N	248.246	-0.951	30	1	BBEF	
CC(C)=CC=C1C(=O)[C@@H]2O[C@@H]2[C@@H](O)[C@H]1O	2356518099	FZFOYVPJRYSIMY-DMLMCSCLSA-N	210.229	-0.049	30	1	BBEF	
NCC[C@H]1CN/C(=N/c2cccnc2)N1	66166390	CVWCWWMXURGMEP-VIFPVBQESA-N	205.265	-0.021	30	1	BBEF	
C[C@H](C#CC(CO)=C1C=CC(=O)O1)CO	2356451692	OHZIHJXRVSHUBQ-MRVPVSSYSA-N	208.213	-0.022	30	1	BBEF	
CC(C)Cn1cnc2c(N=C(N)N)nc(N)nc21	95588367	QVRDHSBJQFKSRS-UHFFFAOYSA-N	248.294	-0.031	30	1	BBEF	
O=C1C(N2CC2)=CC(=O)c2c1[nH]c(CO)c2CO	13558562	AHUNWRGMXAHSPV-UHFFFAOYSA-N	248.238	-0.422	30	1	BBEF	
CC[C@H](C)[C@H](NC(=O)[C@H](N)CS)C(=O)O	50027529	VBIIZCXWOZDIHS-XVMARJQXSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-man
CCC[C@@H]1OCC2=C([C@@H]1O)[C@H](O)[C@@H]1O[C@H]1[C@@H]2O	2356704607	AESCGIUGTAAQDV-MIKCJTPRSA-N	242.271	-0.654	30	1	BBEF	
CC#Cc1c(C)c(=O)[nH]c(=O)n1COCCO	5853458	AWSAOTZCPBDVQT-UHFFFAOYSA-N	238.243	-0.817	30	1	BBEF	
C#CCOC[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(C)C(=O)[C@H]12	102934485	NNCFMBDCZRRLBH-AVWBDOJWSA-N	247.250	-0.425	30	1	BBEF	
CC1(C)S[C@@H]2[C@H](N)C(=NO)N2[C@H]1C(=O)O	2356530256	KKDXDHSIKVQIGX-ALEPSDHESA-N	231.277	-0.278	30	1	BBEF	
CC(C)=C/C=C1/C(=O)[C@H]2O[C@H]2[C@@H](O)[C@H]1O	14613137	FZFOYVPJRYSIMY-UDOVHQHDSA-N	210.229	-0.049	30	1	BBEF	
C[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	28004244	JGJXKPWWHQGEGO-XVMARJQXSA-N	233.289	-0.401	30	1	BBEF	
CC(C)/N=C(\NO)NCCC[C@H](N)C(=O)O	26382974	HRKZSHHYVKRZSE-ZETCQYMHSA-N	232.284	-0.489	30	1	BBEF	
C=CCNc1ncnc2c1n(O)c(=O)c(=O)n2C	102905550	PUOCUGJELGVLTP-UHFFFAOYSA-N	249.230	-0.675	30	1	BBEF	
N/C(=N\O)N/N=C/c1cc(O)c(O)c(O)c1	27655791	HEHDWIHEJKQYBQ-XCVCLJGOSA-N	226.192	-0.569	30	1	BBEF	
C[C@](O)(C#C/C(CO)=C1/C=CC(=O)O1)CO	38863259	OPUNBWBQUCHJGF-FBOQAHMBSA-N	224.212	-0.908	30	1	BBEF	
O=C(N[C@@H](CO)C(=O)NO)c1ccc(F)cc1	26837234	IYYABIHTZRMMAH-QMMMGPOBSA-N	242.206	-0.578	30	1	BBEF	
CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CS)C(=O)O	69485876	JSZMKEYEVLDPDO-FSDSQADBSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-vitro
O=C1C2=CCC[C@]1(O)C#C/C=C/C#C[C@H]2O	149714885	NRSBQPLJKFSDJK-BUQROOPJSA-N	214.220	-0.056	30	1	BBEF	
N=C(CCC/N=C(/N)N[N+](=O)[O-])P(O)O	169721718	VFDAWMNMQHLPFD-UHFFFAOYSA-N	237.156	-0.864	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@@H](C)[C@@H]1C	103180484	FYBUYHJRSIZZPK-IELBSLCXSA-N	224.220	-0.003	30	1	BBEF	
COC(=O)C1=C[C@H](O)[C@@H](C=O)[C@H](NN=N)C1	2356509586	USCOEGDZKNAFGD-RNJXMRFFSA-N	227.220	-0.430	30	1	BBEF	
N=C(NN)N/N=C/c1cccc(C(=N)N)c1	13861129	VPKRZCQRCZSSMS-LHHJGKSTSA-N	219.252	-0.708	30	1	BBEF	
O=C(CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)NO	27749476	ZUNWHEWUZMQWJV-RQJHMYQMSA-N	244.247	-0.501	30	1	BBEF	
O=C(NO)[C@H]1COC(c2cccnc2)=N1	26936442	CHWFDPAJBGGXDQ-SSDOTTSWSA-N	207.189	-0.268	30	1	BBEF	
Cc1ccc(C(=O)N[C@@H](CO)C(=O)NO)cc1	26833238	OXCGMDRYZOLMEW-VIFPVBQESA-N	238.243	-0.409	30	1	BBEF	
O=C1C2=CCC[C@@]1(O)C#C/C=C\C#C[C@H]2O	27765151	NRSBQPLJKFSDJK-UFFOYUOVSA-N	214.220	-0.056	30	1	BBEF	
C[C@@H]1C=CC(=O)[C@H](n2cc(F)c(=O)[nH]c2=O)O1	1623717	ZTKCWNINVBIRHH-MLUIRONXSA-N	240.190	-0.282	30	1	BBEF	
O[C@@H]1C=C[C@H]2[C@@H]([C@@H]3C=C[C@H]2[C@@H](O)[C@]32CO2)[C@@]12CO2	253712378	VBTUJYLHVWBOHZ-WLDLQKEQSA-N	248.278	-0.136	30	1	BBEF	
COC(=O)/C(=C\N1CCNC1=S)C(C)=O	40409134	LUOVKXZYEUEYSE-ALCCZGGFSA-N	228.273	-0.178	30	1	BBEF	
CC(=O)N(C)CC#CCN1CCC[C@@H]1CO	13820890	RMFIYVIFYFWCLU-GFCCVEGCSA-N	224.304	-0.075	30	1	BBEF	
N#Cc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1	586889251	KDCRBRJGKOAHSF-UWVGGRQHSA-N	233.227	-0.179	30	1	BBEF	
CO[C@H]1O[C@@H](CO)[C@@H](N=C(C)C)[C@@H]1O	17325180	RCKOEFTVECPZLA-KZVJFYERSA-N	203.238	-0.440	30	1	BBEF	
C=C/C=C(/CO)[C@@H]1C(=O)C=C[C@@]1(O)CO	34061810	HQFWOVAEQSTYLF-LTNPCIDKSA-N	210.229	-0.430	30	1	BBEF	
C[C@@H]1C[C@H](O)[C@H](O)C=C[C@H]2O[C@H]2C(=O)O1	2356458042	GSXXKILAEILYRX-SYHAXYEDSA-N	214.217	-0.633	30	1	BBEF	
CC(/C=N/NC(=S)N(C)C)=N\NC(N)=S	43598736	LQZWGZNJJOCFIL-LUZURFALSA-N	246.365	-0.383	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[C@@H]21	1708319	RANSNKOSWWZYEJ-XJCFNFQFSA-N	249.230	-0.934	30	3	BBEF	
N#Cc1cccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c12	586891871	QUBVTKOPZTUXQR-DTWKUNHWSA-N	247.210	-0.087	30	1	BBEF	
N#Cc1ccc2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-]	100802918	WVYNQPTVLWXFIB-UHFFFAOYSA-N	227.183	-0.568	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)C[C@@H]1O	29343344	IYWCYMKHIFQYSB-GOZTUDAPSA-N	249.230	-0.744	30	1	BBEF	
C[C@@H](O)[C@H](N)C(=O)NC(CS)=C(O)O	100388154	FDQJJJBZOFGRBS-WUJLRWPWSA-N	222.266	-0.974	30	1	BBEF	endogenous,in-vitro
CC(=O)C[C@]1(O)C(=N)C(C(=O)O)=C(O)[C@H]2O[C@H]21	2356328466	VKKYJXLQEGBUNY-YNEQXMIYSA-N	241.199	-0.606	30	1	BBEF	
CC(=O)C=CC1(O)[C@@](C)(O)CC(O)C[C@]1(C)O	2356336267	KMBKVLDJXQMMRB-YECOWLKZSA-N	244.287	-0.481	30	1	BBEF	
CN1C=C(C(=O)O)C(=O)[C@@H]2N=CC=C[C@@H]21	101510051	DQHAWWCAHCODEV-JGVFFNPUSA-N	206.201	-0.153	30	1	BBEF	
COCc1n[nH]c(O)c1/C=N/CC(=O)OC	101675361	VOVITLBOCXJHAA-XCVCLJGOSA-N	227.220	-0.146	30	1	BBEF	
N[C@@H](CS)C(=O)NC(CS)=C(O)O	100386257	LZCRPPHWAVNPOB-VKHMYHEASA-N	224.307	-0.425	30	1	BBEF	endogenous,in-vitro
O=c1ccoc(C2=C[C@H](O)[C@@H]3O[C@H]3[C@@H]2O)c1	2356412129	IFISZLXSCRLABW-VFRUTBLMSA-N	222.196	-0.474	30	1	BBEF	
O=C(O)C1=C2CC[C@H](C(=O)O)N2C(=O)CC1=O	957743277	SYHLRJAWNTXDNG-RXMQYKEDSA-N	239.183	-0.627	30	1	BBEF	
CC[C@@H]1C[C@H](O)[C@]23O[C@]2(OC=CC3=O)[C@H]1O	2356322848	BYPVWQDJBWXOCP-VQFQEQAESA-N	226.228	-0.284	30	1	BBEF	
Cn1c([N+](=O)[O-])cnc1/C=N/NC(N)=S	27518445	MUFKDNMMPMPSLC-XNWCZRBMSA-N	228.237	-0.505	30	1	BBEF	
CC#CC#CC1=C(CCCCO)[C@@H](O)[C@H](O)C1=O	1857557478	NDSKXWOIUBWWMQ-ZIAGYGMSSA-N	248.278	-0.223	30	1	BBEF	
C[C@]1(O)CC[C@@H]2[C@H](OC(=O)[C@]23CO3)[C@H]1O	2356721180	XBSLSVHALDMLEQ-RCAZJZEASA-N	214.217	-0.797	30	1	BBEF	
N[C@@H](CS)C(=O)NC(CC(=O)O)=C(O)O	69486601	SFTLDZWSGQPMID-VKHMYHEASA-N	236.249	-0.881	30	1	BBEF	endogenous,in-vitro
CN/C(=N\[N+](=O)[O-])NC[C@@]1(C)CCOC1	103209632	ZHBWATCUJYXUIC-MRVPVSSYSA-N	216.241	-0.230	30	1	BBEF	
C=CC=C1[C@H](O)OC[C@]2(O)C=CC(=O)[C@H]12	2356796097	MUOYGJOIGDSLPZ-HBNTYKKESA-N	208.213	-0.066	30	1	BBEF	
C=C(CO)[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]1CO	2356545764	ZHKYTTFZXBSTEE-QCLAVDOMSA-N	202.250	-0.725	30	1	BBEF	
OC[C@H](O)[C@@H](O)C#CC#CC=CCl	2356667999	ZKPPRIKIQSRGPP-IUCAKERBSA-N	200.621	-0.540	30	1	BBEF	
O=C1C=CC=C/C1=C\NNc1nn[nH]n1	13125094	FVGXEMZVFYVLSS-AATRIKPKSA-N	204.193	-0.305	30	3	BBEF	
CO[C@@H](CCN(O)C(C)=O)P(=O)(O)O	95597318	DLYPZMTVEMASTO-ZCFIWIBFSA-N	227.153	-0.236	30	1	BBEF	
CN1C=C(C(=O)O)C(=O)[C@H]2N=CC=C[C@@H]21	101510047	DQHAWWCAHCODEV-YUMQZZPRSA-N	206.201	-0.153	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@@H]1C[C@H]2CC[C@H]1O2	299846408	OIXGGXGADJAHRS-XLPZGREQSA-N	228.252	-0.089	30	1	BBEF	
C=C1OC(=O)[C@@]2(C1=O)[C@H](O)C(=O)C=C[C@H]2C	101670037	GBBAMXSZPPEWFS-VPFRCSFRSA-N	222.196	-0.252	30	1	BBEF	
CO[C@@H]1CC[C@H](OS(C)(=O)=O)[C@@H](CO)O1	17189671	GSUUIEBKGVTMLJ-RNJXMRFFSA-N	240.277	-0.525	30	1	BBEF	
Cn1c(C[C@@]23CCC[C@@H]2O3)cc(=O)n(C)c1=O	29486246	YBOCMTWUCDIEMD-CABZTGNLSA-N	236.271	-0.052	30	1	BBEF	
CC(=O)N/C(=N\[N+](=O)[O-])NC[C@H]1CCOC1	103291780	ZSNQSENAGIRDRF-SSDOTTSWSA-N	230.224	-0.704	30	1	BBEF	
N[C@@H](CCCC/N=C(\CO)C(=O)O)C(=O)O	58649887	KPQVRBQSBOCTRG-BYPFVBTMSA-N	232.236	-0.914	30	1	BBEF	in-vitro
N#Cc1cccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12	586891872	QUBVTKOPZTUXQR-IUCAKERBSA-N	247.210	-0.087	30	1	BBEF	
O=C(O)C=CC(=O)NC1=C(O)CCC1=O	2356625786	ZQJDMQJACBVIAA-UHFFFAOYSA-N	211.173	-0.124	30	1	BBEF	
COC1=CC(=O)[C@]2(CC=C(C)CO)O[C@@H]2[C@H]1O	2356719869	JQNLAQMUJVEPCK-TUAOUCFPSA-N	240.255	-0.073	30	1	BBEF	
O=C(O)C1=N[C@H]2C(=O)C=C(Cl)C(=O)[C@H]2N=C1	238754565	XKPATGVLZNTREL-BQBZGAKWSA-N	240.602	-0.392	30	1	BBEF	
CC1(C)OC(=O)C(C=NCCCO)C(=O)O1	2356866382	WFFWECAVMSVZMX-UHFFFAOYSA-N	229.232	-0.108	30	1	BBEF	
CC1(C)CC(=O)C2=C(O1)[C@@H]1O[C@@H]1[C@@H](O)[C@H]2O	2356631554	GKJAPTNXKYORRM-MFDQJXRNSA-N	226.228	-0.489	30	1	BBEF	
CS(=O)(=O)/N=C(\O)CCP(=O)(O)O	28564505	ZACJMUYEHDWDFA-UHFFFAOYSA-N	231.166	-0.530	30	1	BBEF	
O=C1C=C(/C=N/N2CCOC2=O)OC1=[N+]([O-])O	169346475	RVYOYLWRXWIYOZ-RUDMXATFSA-N	241.159	-0.794	30	1	BBEF	
N#Cc1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1	586889253	KDCRBRJGKOAHSF-VHSXEESVSA-N	233.227	-0.179	30	1	BBEF	
C=C1NC(=O)[C@@]2(C1=O)[C@H](O)[C@@H](O)C=C[C@H]2C=CC	2356446896	RRSJHKCBTZOYDI-PFWNZEGQSA-N	249.266	-0.331	30	1	BBEF	
C#CCO[C@@H]1CCN2C(=O)[C@H](C)NC(=O)[C@@H]2C1	2356312856	JSUZTEMOYOXWJL-AEJSXWLSSA-N	236.271	-0.486	30	1	BBEF	
N/C(CCN1C=N[C@@H]([N+](=O)[O-])C1)=N\O	49925480	LKGMPPZNLNMFKU-LURJTMIESA-N	201.186	-0.930	30	1	BBEF	
COC(=O)C=CC#CC#C[C@H]1O[C@H]1CO	2356544127	DHUOSWGSFRCYSJ-ZJUUUORDSA-N	206.197	-0.518	30	1	BBEF	
CC(C)[C@@H]1CC(=O)N(OS(C)(=O)=O)C1=O	13528122	UWQSDEZPGUUOHO-LURJTMIESA-N	235.261	-0.091	30	1	BBEF	
O=C(NO)[C@@H]1COC(c2ccncc2)=N1	26936447	RBFCDKVVIJZHCW-ZETCQYMHSA-N	207.189	-0.268	30	1	BBEF	
COc1nc(C2=NO[C@@H](C#N)C2)nc(N(C)C)n1	621477591	DAXWHOHBQGOVPC-ZCFIWIBFSA-N	248.246	-0.037	30	1	BBEF	
N/C(=N\N/C=C1\C=CC(=O)C=C1O)N[N+](=O)[O-]	13110670	OQJGLJFHEZNKCW-SNAWJCMRSA-N	239.191	-0.948	30	3	BBEF	
CCOC(=O)CC(=O)ON(C)C(C)=O	1629977	YBNZVRKNFHSBFA-UHFFFAOYSA-N	203.194	-0.124	30	1	BBEF	
N[C@H](C(=O)NO)C(=O)NCc1ccc(F)cc1	35272857	ISDQFHODNAKRHW-QMMMGPOBSA-N	241.222	-0.725	30	1	BBEF	
CCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O)[C@@H]1O[C@@H]1[C@H]2O	59151797	LYVLYKYBSADXKN-IQTKVYMNSA-N	240.255	-0.099	30	1	BBEF	
C=C/C=C1/[C@H](O)O[C@]2(CO)C=CC(=O)[C@H]12	137074948	NVVCRWXQDUOVSO-OJXHDXAPSA-N	208.213	-0.066	30	1	BBEF	
N#Cc1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1	586889255	KDCRBRJGKOAHSF-ZJUUUORDSA-N	233.227	-0.179	30	1	BBEF	
C=C1OC(=O)[C@]2([C@H](O)[C@@H](O)C=C[C@H]2C)[C@H]1O	14688329	VYTPSQHQAWGKGW-BAYWNXNESA-N	226.228	-0.668	30	1	BBEF	
C=CC=C1[C@@H]2C(=O)C=C[C@]2(CO)O[C@H]1O	2356615875	NVVCRWXQDUOVSO-GMTAPVOTSA-N	208.213	-0.066	30	1	BBEF	
C/N=C(/N)Nc1cccc(C[C@@H](N)C(=O)O)c1	29468569	IBPVPACEIIEXCK-SECBINFHSA-N	236.275	-0.003	30	1	BBEF	
O[C@@H]1[C@H]2C=C[C@@H]([C@H]3[C@H]2C=C[C@@H](O)[C@]32CO2)[C@@]12CO2	100970051	VBTUJYLHVWBOHZ-XZFDJGEYSA-N	248.278	-0.136	30	1	BBEF	
CN1CCC2=CN[C@H]3C(=O)C(N)=CC1=C23	2356844951	NZWZGKKKPDCJNG-SNVBAGLBSA-N	203.245	-0.143	30	1	BBEF	
NC1=N/C(=C2\C=CC=CC2=O)NC(N)=N1	104031096	BFZMCOGEXAPNNS-UHFFFAOYSA-N	203.205	-0.874	30	3	BBEF	
CC1(C)CC(OS(C)(=O)=O)=NN1C(N)=O	27880662	XIAIAQDWBMXWKD-UHFFFAOYSA-N	235.265	-0.161	30	1	BBEF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CS)C(=O)O	69485789	VBIIZCXWOZDIHS-DSYKOEDSSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-vitro
O=C1C=c2ccccc2=C/C1=C1/NNC(=S)O1	100489497	CUZFNBNAMVZFJX-PKNBQFBNSA-N	244.275	-0.549	30	1	BBEF	
O=C(CP(=O)(O)O)C1=CCCN[C@H]1C(=O)O	26282459	IFJJQKWMXMYVOU-SSDOTTSWSA-N	249.159	-0.894	30	1	BBEF	
C[C@@H](COCn1cc[n+](C)c1/C=N/O)[N+](=O)[O-]	28769723	XCBOERRZCNXGSD-QMMMGPOBSA-O	243.243	-0.240	30	1	BBEF	
C/C=C1\NNc2c(C#N)c(N)nn2C1=O	958582236	MYIHJFQNMSYFQI-DJWKRKHSSA-N	204.193	-0.189	30	1	BBEF	
O=C(O)C(=O)C[C@@H]1CC[C@H](O)[C@H]2O[C@@H]12	2356821651	GDGJNVNXUIMBFT-BKMCOVHNSA-N	200.190	-0.432	30	1	BBEF	
C[C@@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)O	13826141	XLCLXNXTEYBZGH-BQBZGAKWSA-N	244.247	-0.406	30	1	BBEF	
CN/C(=N/[N+](=O)[O-])NC[C@H]1CO[C@@H](C)C1	34515525	IPMQIVBYLPGDFC-BQBZGAKWSA-N	216.241	-0.232	30	1	BBEF	
NCCCCC(NC(=O)[C@H](N)CS)=C(O)O	69486646	LBOUATPMHNISPS-ZCFIWIBFSA-N	249.336	-0.226	30	1	BBEF	endogenous,in-vitro
N[C@H](CS)CCC(C(=O)O)C(=O)O	26745053	WNORPFGYLPQIGJ-BYPYZUCNSA-N	207.251	-0.191	30	1	BBEF	
CO/N=C(\C#N)C(=O)NCC1=NO[C@H](C)C1	29571148	GSEPQTVNLZGWRY-RJSFBCPFSA-N	224.220	-0.207	30	1	BBEF	
CC(=O)N/C(=N\[N+](=O)[O-])NC[C@@H]1CCOC1	103291778	ZSNQSENAGIRDRF-ZETCQYMHSA-N	230.224	-0.704	30	1	BBEF	
O=C(CCc1cccc2c1B(O)OC2)NO	195494321	FSIQEQUGAIWMJD-UHFFFAOYSA-N	221.021	-0.658	30	1	BBEF	
COC1=CC(=O)[C@H](OC(C)=O)[C@](C)(O)[C@@H]1O	2356720019	ODYIVPXZDYKWBQ-KXUCPTDWSA-N	230.216	-0.857	30	1	BBEF	
O=C(O)CCCN/C=C1/C(=O)CCOC1=O	238788506	MELIWWVKDGMMLG-SREVYHEPSA-N	227.216	-0.159	30	1	BBEF	
C[C@]1(O)CC[C@@H]2[C@H](OC(=O)[C@]23CO3)[C@@H]1O	2356721181	XBSLSVHALDMLEQ-RHEVIGMXSA-N	214.217	-0.797	30	1	BBEF	
O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@H]1C(=O)O	4096916	QJYRAJSESKVEAE-SCZZXKLOSA-N	240.211	-0.022	30	1	BBEF	endogenous,in-vitro
N#C[C@H](C(N)=O)[C@@H](SCCO)c1cnc[nH]1	1772634523	GTZWSQIFGCEBME-POYBYMJQSA-N	240.288	-0.199	30	1	BBEF	
NCCCC[C@@H](N)C(=O)NC(CS)=C(O)O	100387409	NRQIQQIDPIOZAI-ZCFIWIBFSA-N	249.336	-0.226	30	1	BBEF	endogenous,in-vitro
CC#CC#CC1=C(CCCCO)[C@@H](O)[C@@H](O)C1=O	238787312	NDSKXWOIUBWWMQ-KGLIPLIRSA-N	248.278	-0.223	30	1	BBEF	
N#Cc1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1	586891862	QTQFAPXSLXZOHH-BDAKNGLRSA-N	247.210	-0.087	30	1	BBEF	
N#Cc1cn(COCCO)c2ncnc(N)c12	5932725	VBCZUGRDGSUCKV-UHFFFAOYSA-N	233.231	-0.148	30	1	BBEF	
N=C(N)Nc1cc(N=C(N)N)cc(C(=O)O)c1	49888625	HKKDFSACEORKJG-UHFFFAOYSA-N	236.235	-0.405	30	1	BBEF	
C=C1C=C[C@@H]([C@H]2C=CC(=O)NC2=O)O[C@@H]1CO	101541650	FEDRCWBKXGYDCI-KXUCPTDWSA-N	235.239	-0.313	30	1	BBEF	
CN(O)/C=c1/ccc2c(n1)C(=O)C=CC=2	4327117	JNWUJLVKNFNKRB-CLFYSBASSA-N	202.213	-0.326	30	3	BBEF	
O=C(O)CCC(=O)N[C@@H](CS)C(=O)O	69488563	WVZNOFFXSULJDI-BYPYZUCNSA-N	221.234	-0.650	30	1	BBEF	endogenous,in-vitro
COC1=CC(=O)/C(=C2/N=C(N)N=C(N)N2)C=C1	104262403	JXYNNUPKOODRLU-UHFFFAOYSA-N	233.231	-0.900	30	3	BBEF	
Nc1n[nH]c(N)c1[N]N=C1C=C[N+](=O)C=C1	377858604	PKULVTUBYZNVOT-UHFFFAOYSA-O	219.208	-0.014	30	1	BBEF	
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](C=O)O1	29344322	RCDFJAGJTPJMSL-RRKCRQDMSA-N	249.230	-0.744	30	1	BBEF	
C[C@](O)(C#CC(CO)=C1C=CC(=O)O1)CO	2356598399	OPUNBWBQUCHJGF-NSHDSACASA-N	224.212	-0.908	30	1	BBEF	
CO[C@@H]1O[C@H](CO)[C@H](N=C(C)C)[C@H]1O	17002906	RCKOEFTVECPZLA-BZNPZCIMSA-N	203.238	-0.440	30	3	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1CCO[C@@H]1OC	103291873	IGNOYRDGRHSCQV-RQJHMYQMSA-N	232.240	-0.648	30	1	BBEF	
CC(=O)N(C)CC#CCN1CCC[C@@H](O)C1	26016800	OKLPJUHVEMNBKH-GFCCVEGCSA-N	224.304	-0.075	30	1	BBEF	
CC1(C)[N+]([O-])=c2ccc(/C=N/O)cc2=[N+]1[O-]	40564766	MOISSCPWGUNXET-IZZDOVSWSA-N	221.216	-0.778	30	1	BBEF	
N[C@H](C[C@@H]1CC[C@H](O)[C@H]2O[C@@H]12)C(=O)O	2356344069	YMLXTGCTHGQQKS-GWVFRZDISA-N	201.222	-0.673	30	1	BBEF	
C#CCNC[C@@H]1CSCCS(=O)(=O)N1	96021272	YMTBHRACAIZDEQ-MRVPVSSYSA-N	234.346	-0.756	30	3	BBEF	
C[C@H](Cn1cc[n+](C)c1/C=N/O)[N+](=O)[O-]	28770144	CKSVQHIKDVCZPI-SSDOTTSWSA-O	213.217	-0.214	30	1	BBEF	
C[C@@H](O)C(NC(=O)[C@@H](N)CS)=C(O)O	100386344	FWMFMDNJKJRSDX-DMTCNVIQSA-N	222.266	-0.974	30	1	BBEF	endogenous,in-vitro
C=C(CO)[C@@H]1C[C@H](O)[C@](C)(O)[C@H]1CO	2356545762	ZHKYTTFZXBSTEE-AATLWQCWSA-N	202.250	-0.725	30	1	BBEF	
O=C(O)CN1CCCN=C2C(=O)C(O)=C21	13776951	GOAFAEGDQALANI-UHFFFAOYSA-N	210.189	-0.430	30	1	BBEF	
COC(=O)C=CC#CC#C[C@@H]1O[C@@H]1CO	2356544126	DHUOSWGSFRCYSJ-VHSXEESVSA-N	206.197	-0.518	30	1	BBEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](N)C1(CO)CCC1	28462780	CMKYSPWIUMHMJR-RCWTZXSCSA-N	249.314	-0.011	30	1	BBEF	
NC(N)=NCCCC(NC=O)=C(O)O	69488734	ZCDDWPWUMOJTCF-UHFFFAOYSA-N	202.214	-0.929	30	1	BBEF	endogenous,in-vitro
C[C@@H]1O[C@@H]1C=CC(=O)[C@H]1C(=O)OC[C@@H]1CO	2356704553	XSBZCRLGWCIMRF-MFDQJXRNSA-N	226.228	-0.320	30	1	BBEF	
CCCn1c(=O)n(CC#N)c(=O)c2[nH]cnc21	15915	OMIAIGOPTZCZJT-UHFFFAOYSA-N	233.231	-0.180	30	1	BBEF	
C[C@]1(O)CC[C@@H]2[C@H](OC(=O)[C@@]23CO3)[C@H]1O	2356721179	XBSLSVHALDMLEQ-GKVHRYEBSA-N	214.217	-0.797	30	1	BBEF	
N=c1ccn([C@@H]2OCC(=NO)C[C@@H]2O)c(O)n1	2356738468	QPALUKSOKICOMY-POYBYMJQSA-N	240.219	-0.822	30	1	BBEF	
COC(=O)CCCN/C=C1/C(=O)CCOC1=O	238789767	VALSXFGMCWTDRD-FPLPWBNLSA-N	241.243	-0.071	30	1	BBEF	
COc1nc(/C(=N/O)[N+](=O)[O-])nc(N(C)C)n1	621477869	RVSSMOQXZVOLII-WZUFQYTHSA-N	242.195	-0.641	30	1	BBEF	
O=C(COP(=O)(O)O)N(O)CCCCO	58638509	XYJLIJWOOPZDNB-UHFFFAOYSA-N	243.152	-0.914	30	1	BBEF	in-vitro
CC(=O)N(O)CC[C@@H](O)P(=O)(O)O	95596627	AVNNUNHSRLYFAG-YFKPBYRVSA-N	213.126	-0.890	30	1	BBEF	
COC(=O)ON(C(=O)OC)S(C)(=O)=O	13780518	FLLCNLOTSVVXNL-UHFFFAOYSA-N	227.194	-0.288	30	1	BBEF	
CC(C)[C@H]1CC(=O)N(OS(C)(=O)=O)C1=O	100607493	UWQSDEZPGUUOHO-ZCFIWIBFSA-N	235.261	-0.091	30	1	BBEF	
COC(=O)C[C@]1(O)[C@H](OC)CC(=O)[C@@H]2O[C@H]21	2356672878	AOJDAZKPGYADTA-NEPJDUFXSA-N	230.216	-0.964	30	1	BBEF	
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C=CC1=O	1624961	KNSHTVZIKOKLBG-SVGQVSJJSA-N	240.190	-0.282	30	1	BBEF	
C=CCn1c(=O)ccn(COCCO)c1=O	1647349	YUDXCRDKHLGDQD-UHFFFAOYSA-N	226.232	-0.838	30	1	BBEF	
O=C(CCC(=O)N1CCC[C@H]1C(=O)O)NO	26163968	RIUWPQJZYUEURU-LURJTMIESA-N	230.220	-0.652	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@@H]1CCO[C@H]1OC	103291876	IGNOYRDGRHSCQV-NKWVEPMBSA-N	232.240	-0.648	30	1	BBEF	
CC1=CC(=O)[C@]2(CC[C@H](C)C(=O)O2)[C@@H](O)[C@@H]1O	2356719004	MMVVQWHXKIAXOJ-XRWULPTJSA-N	240.255	-0.051	30	1	BBEF	
COC1=CC(=O)[C@]2(C[C@@H]2C(C)(C)O)[C@@H](O)[C@@H]1O	2356462268	LVVJZUGPJDVYAG-ZIYJGFGOSA-N	242.271	-0.402	30	1	BBEF	
CC(=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	100835030	SUUSNHOKUDTHCT-UHFFFAOYSA-N	246.266	-0.114	30	1	BBEF	
O=C1C[C@@H](O)CN1CC#CCN1CCCC1	27900005	NCWNUSMIUQNYKL-LLVKDONJSA-N	222.288	-0.321	30	1	BBEF	
CCCC/N=C(/P(=O)(O)O)[PH](O)(O)O	169717884	XDAIKMHOFUNAHT-AATRIKPKSA-N	247.124	-0.208	30	1	BBEF	
CCN=C1N[C@@H]2[C@@H](O)C[C@@H](CO)O[C@@H]2S1	1857580874	XIBRBQOZJDMOOG-RULNZFCNSA-N	232.305	-0.465	30	1	BBEF	
C[C@@H](Cn1cc[n+](C)c1/C=N/O)[N+](=O)[O-]	28770142	CKSVQHIKDVCZPI-ZETCQYMHSA-O	213.217	-0.214	30	1	BBEF	
Nc1nc(O)c2c(n1)NCC(/C=N/O)=N2	169348039	UGNASRTVFMEEJV-WTDSWWLTSA-N	208.181	-0.278	30	1	BBEF	
COC(=O)C1=CO[C@H](O)[C@H]2C(CO)=CC(=O)[C@@H]12	2356723916	XDNAWPARUNLIJR-NGZCFLSTSA-N	240.211	-0.874	30	1	BBEF	
CCC/N=C(/P(=O)(O)O)[PH](O)(O)O	169717888	ZMJYKHJPXIYKGB-SNAWJCMRSA-N	233.097	-0.598	30	1	BBEF	
CC(C)=CC(=O)C1=C[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O	27098196	UBYBSZNUSQBRFO-CHWFTXMASA-N	210.229	-0.049	30	1	BBEF	
O=C(O)C(=O)C[C@@H]1CC[C@H](O)[C@H]2O[C@H]12	2356821652	GDGJNVNXUIMBFT-DGCAKLBHSA-N	200.190	-0.432	30	1	BBEF	
CN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O	95596091	YWTXUGAXXGHUOR-RITPCOANSA-N	248.235	-0.883	30	1	BBEF	in-vitro
CC(C)Cn1nnnc1S(=O)(=O)CC#N	13815215	LNHZMOSDKHFMHV-UHFFFAOYSA-N	229.265	-0.374	30	1	BBEF	
NC/C(O)=N/S(=O)(=O)c1ccc(CO)cc1	27199354	WAALFAWEMKEKRJ-UHFFFAOYSA-N	244.272	-0.217	30	1	BBEF	
CC(=O)N[C@@H](C[S+]1CCCC1)C(=O)O	299853184	GVQJWESJDAFSBN-QMMMGPOBSA-O	218.298	-0.012	30	1	BBEF	
C[N+](C)(C)[C@@H](CCCN/C(N)=N/O)C(=O)O	26380869	JGIQNRVSEVVECF-ZETCQYMHSA-O	233.292	-0.781	30	1	BBEF	
CC1=C(N2CC2)C(=O)C(CCO)=C(N2CC2)C1=O	101468305	ANHBTQNKRAMMEC-UHFFFAOYSA-N	248.282	-0.320	30	1	BBEF	
CC(C)C[S@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473082503	IXNMMYCQOCJNID-NZHONMPCSA-N	221.342	-0.395	30	1	BBEF	
COC(=O)C1=C[C@H](O)[C@H](C=O)[C@H](NN=N)C1	2356509585	USCOEGDZKNAFGD-PRJMDXOYSA-N	227.220	-0.430	30	1	BBEF	
N#Cc1c[nH]c2nc(N)nc(N3CC[C@H](O)C3)c12	1772598930	QQFXLXJVJVOVEK-ZETCQYMHSA-N	244.258	-0.017	30	1	BBEF	
CCOC1=C/C(=C/Nn2nnnc2N)C=CC1=O	13130572	BTUWMXVZOOWTEW-VOTSOKGWSA-N	248.246	-0.258	30	3	BBEF	
CC(=O)OCC1=C[C@H](OC(C)=O)[C@@H]2O[C@H]2C1=O	2356476512	FHKYSBQHJCMLGB-LSJOCFKGSA-N	240.211	-0.242	30	1	BBEF	
N=C(N)Nc1ccc(B2OC[C@@H](CO)O2)cc1	169748493	PTRUIYBNRUNGLM-SECBINFHSA-N	235.052	-0.905	30	1	BBEF	in-vivo
O=c1ccoc(C2=C[C@@H](O)[C@@H]3O[C@@H]3[C@H]2O)c1	238785626	IFISZLXSCRLABW-GRLWKWRFSA-N	222.196	-0.474	30	1	BBEF	
O=C1CCC(CO)=C1C(=CCCO)CO	2356715640	NMWGOHLLSLYEQD-UHFFFAOYSA-N	212.245	-0.061	30	1	BBEF	
CC1=C(N2CC2)C(=O)C(N2CC2)=C(N2CC2)C1=O	100839773	VRGDDLWHLCAZGV-UHFFFAOYSA-N	245.282	-0.429	30	1	BBEF	
N#Cc1cccc2nc([C@H](O)[C@H](O)CO)[nH]c12	586889756	LLWWPGHKCMIXGM-PSASIEDQSA-N	233.227	-0.179	30	1	BBEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(CO)CCC1	62027123	CMKYSPWIUMHMJR-VPOLOUISSA-N	249.314	-0.011	30	1	BBEF	
Cc1c(/C=[N+](\C)[O-])[n+]([O-])c2ccccc2[n+]1[O-]	169324303	KKVLQIRBULIPBC-KPKJPENVSA-N	233.227	-0.026	30	1	BBEF	
C=C(CP(=O)(O)O)CP(=O)(O)O	27617543	IZGJCIFTXIDZPI-UHFFFAOYSA-N	216.066	-0.102	30	1	BBEF	
COC(=O)C[C@@]1(O)[C@H](OC)CC(=O)[C@H]2O[C@H]21	238749411	AOJDAZKPGYADTA-PEBGCTIMSA-N	230.216	-0.964	30	1	BBEF	
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C=CC1=O	1624958	KNSHTVZIKOKLBG-XNCJUZBTSA-N	240.190	-0.282	30	1	BBEF	
CC[C@@H](C)[C@H](N)C(=O)N[C@H](CS)C(=O)O	69485878	JSZMKEYEVLDPDO-QYNIQEEDSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-vitro
C[C@@H]1O[C@@H]1/C=C/C(=O)[C@H]1C(=O)OC[C@H]1CO	33954374	XSBZCRLGWCIMRF-ZEDWCCMJSA-N	226.228	-0.320	30	1	BBEF	in-vitro
O[C@@H]1[C@H]2C=C[C@@H]([C@H]3[C@@H]2C=C[C@@H](O)[C@]32CO2)[C@@]12CO2	100970055	VBTUJYLHVWBOHZ-GUUDVVMISA-N	248.278	-0.136	30	1	BBEF	
COC1=CC(=O)[C@H](OC(C)=O)[C@@](C)(O)[C@@H]1O	2356720021	ODYIVPXZDYKWBQ-UTLUCORTSA-N	230.216	-0.857	30	1	BBEF	
O=[N+]([O-])/N=C1\NCCCN1C[C@@H]1CCOC1	34620561	XLLWFWZRQBQJPL-QMMMGPOBSA-N	228.252	-0.134	30	1	BBEF	
C=C1OC(=O)[C@@]23[C@H](C)[C@@H](CC(=O)[C@@H]2O)O[C@@H]13	38272173	OVBNBTYAVURRMB-XXDCOFTHSA-N	224.212	-0.220	30	1	BBEF	
N#Cc1cn(C[C@H](O)CO)c2ncnc(N)c12	5932727	LYODPVFJQMTFNT-ZETCQYMHSA-N	233.231	-0.762	30	1	BBEF	
N=c1ccn([C@H]2OCC(=NO)C[C@@H]2O)c(O)n1	2356738471	QPALUKSOKICOMY-XPUUQOCRSA-N	240.219	-0.822	30	1	BBEF	
CC(=O)N(O)C[C@@H]1C[C@@H]1P(=O)(O)O	36184614	LUPJKMGSDFIKFE-WDSKDSINSA-N	209.138	-0.210	30	1	BBEF	
CN1CCN(C[C@H]2CCOC2)/C(=N\C#N)C1=O	103190396	AGIXBXOWTIRXQT-BLKPKJALSA-N	236.275	-0.324	30	1	BBEF	
N#Cc1c(N)[n+]([O-])c2cc(F)ccc2[n+]1[O-]	100801610	DXDSCNQFMWRBJJ-UHFFFAOYSA-N	220.163	-0.300	30	1	BBEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@@H](O)[C@H]1O[C@@H]21	140317468	YMNKNQQAZLBJFA-GTDKDYCYSA-N	226.228	-0.489	30	1	BBEF	
C=CCn1c(=O)c(=O)n(CC=C)c2nonc21	82053415	CDEZUJMBUMLJEG-UHFFFAOYSA-N	234.215	-0.082	30	1	BBEF	
CS[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O	230505756	VSIIBZKFQKUEEH-ULQPCXBYSA-N	226.319	-0.913	30	1	BBEF	in-vitro
NCCCCC(NC(=O)[C@@H](N)CS)=C(O)O	69486642	LBOUATPMHNISPS-LURJTMIESA-N	249.336	-0.226	30	1	BBEF	endogenous,in-vitro
COC(=O)CCCN/C=C1\C(=O)CCOC1=O	238789768	VALSXFGMCWTDRD-BQYQJAHWSA-N	241.243	-0.071	30	1	BBEF	
COC(=O)C1=CO[C@H](O)[C@@H]2C(CO)=CC(=O)[C@H]12	2356723918	XDNAWPARUNLIJR-YWVKMMECSA-N	240.211	-0.874	30	1	BBEF	
CN/C(=N/C#N)NCCCCc1cnn[nH]1	169327577	CABAUJLNRQAJJX-UHFFFAOYSA-N	221.268	-0.227	30	1	BBEF	
CCCn1c(=O)n(C)c(=O)c2c1ncn2CC#N	13827077	JPOWURTYBWHVAW-UHFFFAOYSA-N	247.258	-0.170	30	1	BBEF	
COC(=O)C1=CO[C@H](O)[C@@H]2C(CO)=CC(=O)[C@@H]12	2356723915	XDNAWPARUNLIJR-KKZNHRDASA-N	240.211	-0.874	30	1	BBEF	
C[C@@H](NC(=O)C#CC#CC#C/C=C/CO)C(=O)O	238748220	QJCUDEVCJUMFTC-LXSSAFMLSA-N	245.234	-0.866	30	1	BBEF	
COC1=CC(=O)[C@]2(CC=C(C)CO)O[C@@H]2[C@@H]1O	2356719870	JQNLAQMUJVEPCK-UTUOFQBUSA-N	240.255	-0.073	30	1	BBEF	
C[C@@H](C[N+](=O)[O-])OCn1cc[n+](C)c1/C=N/O	28769417	CPPUGZBXSZVOAH-QMMMGPOBSA-O	243.243	-0.240	30	1	BBEF	
N[C@@H](C(=O)NO)C(=O)N1CCc2ccccc2C1	96902317	HJEMTYMWQBGBSK-JTQLQIEISA-N	249.270	-0.596	30	1	BBEF	
NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccccc1	163789418	UDOKHFCNFPFXMO-SFYZADRCSA-N	206.201	-0.122	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)C[C@H]1O	40651412	IYWCYMKHIFQYSB-OXOINMOOSA-N	249.230	-0.744	30	1	BBEF	
COC1=CC(=O)[C@]2(C[C@@H]2C(C)(C)O)[C@@H](O)[C@H]1O	2356462267	LVVJZUGPJDVYAG-WCXZBXRPSA-N	242.271	-0.402	30	1	BBEF	
CCO[C@@H]1OCC[C@@H]2[C@H](O)[C@@H]3O[C@@]3(CO)[C@H]21	2356497070	YJOYYSNWDZCBDG-QKAQJGQXSA-N	230.260	-0.494	30	1	BBEF	
CC1(C)CC(=O)C2=C(O1)[C@@H]1O[C@@H]1[C@H](O)[C@H]2O	2356631555	GKJAPTNXKYORRM-WDQPUEAGSA-N	226.228	-0.489	30	1	BBEF	
C=C[C@@H](C=O)[C@@]1(O)CCOC(=O)C1=CN	2356693319	GBJQPSBGSKNYHV-XVKPBYJWSA-N	211.217	-0.492	30	1	BBEF	
CO[C@H]1CC[C@H](OS(C)(=O)=O)[C@@H](CO)O1	17189674	GSUUIEBKGVTMLJ-XLPZGREQSA-N	240.277	-0.525	30	1	BBEF	
O=C1C[C@@H](O)[C@H](CC#CC#CC#CCO)O1	2356546289	GKZUZJQGBXWUKR-MNOVXSKESA-N	218.208	-0.945	30	1	BBEF	
CC1=CC(=O)C2=C[C@H](O)[C@@H]3O[C@H]3[C@@]2(O)C1	2356829783	JBVIKYDNIBXOGO-UKKRHICBSA-N	208.213	-0.295	30	1	BBEF	
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(CO)CCC1	27201	CMKYSPWIUMHMJR-CHWFTXMASA-N	249.314	-0.011	30	1	BBEF	
C#CCOC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(C)C(=O)[C@@H]12	105526058	NNCFMBDCZRRLBH-VWMGYNLJSA-N	247.250	-0.425	30	1	BBEF	
N#Cc1cc2c(N)ncnc2nc1NCCO	73140532	WSKJBEAUZWPRKV-UHFFFAOYSA-N	230.231	-0.117	30	1	BBEF	
COC(=O)[C@H]1[C@H]2C[C@@H]([C@H]3O[C@@H]23)[C@H]1C(=O)OC	169347867	XLFUWWIFVFHVKH-NZJLWHDDSA-N	226.228	-0.018	30	1	BBEF	
CC[C@H](C)[C@H](N)C(=O)N1C[S@](=O)C[C@H]1C#N	26651567	RRQNWILIXWSHFX-RESOEMQKSA-N	243.332	-0.200	30	1	BBEF	
CC(C)n1cnc2c(N=C(N)N)nc(N)nc21	38302542	FFFBLOKFGMOYDL-UHFFFAOYSA-N	234.267	-0.106	30	1	BBEF	
CCO[C@@H]1OCC[C@@H]2[C@H](O)[C@@H]3O[C@@]3(CO)[C@@H]21	2356497069	YJOYYSNWDZCBDG-OKDNFBLISA-N	230.260	-0.494	30	1	BBEF	
O=C1CCCN1CC#CCN1CC[C@H](O)C1	27899307	SFEDJEMAAZWXLR-NSHDSACASA-N	222.288	-0.321	30	1	BBEF	
Nc1nnnn1N/C=C1\C=CC=CC1=O	13125064	DBZVFHXIJIJFOJ-AATRIKPKSA-N	204.193	-0.622	30	3	BBEF	
COC(=O)C[C@]12O[C@H]1C(=O)C(OC)=CC2=O	13443172	GGCZDTBQVQMCCX-VHSXEESVSA-N	226.184	-0.631	30	1	BBEF	
CCC=CC#CC#C[C@@H](O)[C@H](O)C(=O)O	2356656965	PVILVPHUVGPKOU-ZJUUUORDSA-N	208.213	-0.234	30	1	BBEF	
CO[C@H]1C[C@H]2[C@H](O)[C@@H]3O[C@]3(CO)[C@H]2[C@H](OC)O1	238732487	BVYJKUKAFKCKMT-DOJAILBCSA-N	246.259	-0.912	30	1	BBEF	
CC(C)C/N=C(/P(=O)(O)O)[PH](O)(O)O	169717886	FQNIJKACNJSJHM-AATRIKPKSA-N	247.124	-0.352	30	1	BBEF	
C(\COc1cccnc1)=N/NC1=NCCN1	5581143	FWYYUMXDKLVOTM-MKMNVTDBSA-N	219.248	-0.005	30	1	BBEF	
CC[C@@H]1C[C@H](O)[C@]23O[C@@]2(OC=CC3=O)[C@H]1O	2356322849	BYPVWQDJBWXOCP-VUVUWQJZSA-N	226.228	-0.284	30	1	BBEF	
CC(=O)[C@@H]1C(=O)C2=C(SCCN2)C1=O	2356434296	LFJFXERRIXWUDJ-RXMQYKEDSA-N	211.242	-0.109	30	1	BBEF	
CCO[C@@H]1OCC[C@@H]2[C@H](O)[C@@H]3O[C@]3(CO)[C@@H]21	2356497068	YJOYYSNWDZCBDG-IZOAKFFESA-N	230.260	-0.494	30	1	BBEF	
COC(=O)C[C@]1(O)C=CC(=O)C[C@@H]1O	13337449	VNLGHFSUFFZLJJ-IONNQARKSA-N	200.190	-0.830	30	1	BBEF	
C=C1OC(=O)[C@@]2([C@@H](C)C=C[C@@H](O)[C@H]2O)[C@H]1O	14688327	VYTPSQHQAWGKGW-VYQOJPKJSA-N	226.228	-0.668	30	1	BBEF	
COC(=O)C[C@@]12O[C@H]1C(=O)C(OC)=CC2=O	100799736	GGCZDTBQVQMCCX-UWVGGRQHSA-N	226.184	-0.631	30	1	BBEF	
N[C@@H](CC(C=CO)=CC(=O)C(=O)O)C(=O)O	2356478733	PIYTUGMLAKPQKI-LURJTMIESA-N	229.188	-0.560	30	1	BBEF	
Cc1cn([C@H]2CC[C@H](/C=N\O)O2)c(=O)[nH]c1=O	6003012	XORFVXOEVUYCGG-XFEVPFDBSA-N	239.231	-0.017	30	1	BBEF	
CC(C)(O)[C@@H]1C[C@@H]2CC(=O)[C@]3(C)O[C@H]3[C@]2(O)O1	2356572029	NDNCKIMCAYHONT-MLNUIJNVSA-N	242.271	-0.019	30	1	BBEF	
O=CN1CCN(CC#CCN2CCCC2)C1=O	13726898	SVBMFZQZSJVEJC-UHFFFAOYSA-N	235.287	-0.020	30	1	BBEF	
N/C(=N/NCC(=O)O)N/N=C/c1ccccc1	28247700	NCMNNOUXBZCFCA-WUXMJOGZSA-N	235.247	-0.486	30	1	BBEF	
C[C@H]1C(=O)C=C([C@H]2O[C@@H]2C(C)(C)O)[C@@H](O)[C@@H]1O	59101919	SYJVIAXVXRTERP-OEKWCABKSA-N	242.271	-0.608	30	1	BBEF	
COC(=O)Cn1nc2c(n1)C(=O)C(C)=CC2=O	169315455	JDMHRSIRIDHLAZ-UHFFFAOYSA-N	235.199	-0.224	30	1	BBEF	
COc1nc(C2=NO[C@H](C#N)C2)nc(N(C)C)n1	621477587	DAXWHOHBQGOVPC-LURJTMIESA-N	248.246	-0.037	30	1	BBEF	
O=C(CCS)N[C@@H](Cc1c[nH]cn1)C(=O)O	13600076	FAKGMGVHVMUSGW-ZETCQYMHSA-N	243.288	-0.159	30	1	BBEF	
CC(C)CSC[C@@H](O)[C@@H](O)[C@H](O)C=O	59724236	YRYSTVYVSOLNOU-HLTSFMKQSA-N	222.306	-0.343	30	1	BBEF	in-vitro
CO/N=C(\C(N)=O)C(=O)NC1=NOC(C)(C)C1	103194867	FHOTYJGEOBTSCC-AWNIVKPZSA-N	242.235	-0.897	30	1	BBEF	
O=C1[C@@H](O)CCN1CC#CCN1CCCC1	3779799	RRMABLCKJXMOLL-NSHDSACASA-N	222.288	-0.321	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@@H]1CCCOC1	103209759	DXLXZPMVVUKXDR-ZETCQYMHSA-N	216.241	-0.230	30	1	BBEF	
CC(=O)N(C)CC#CCN1CCC[C@H]1CO	13820888	RMFIYVIFYFWCLU-LBPRGKRZSA-N	224.304	-0.075	30	1	BBEF	
O=C1C[C@@H](O)[C@@H](CC#CC#CC#CCO)O1	2356546288	GKZUZJQGBXWUKR-GHMZBOCLSA-N	218.208	-0.945	30	1	BBEF	
CC(C)=CC=C1[C@H](O)[C@H](O)[C@@H]2O[C@H]2[C@H]1O	2356482987	DLIWAFUNTOLJBT-QHZLYTNSSA-N	212.245	-0.257	30	1	BBEF	
CC(=O)OCC1=C[C@@H](OC(C)=O)[C@H]2O[C@H]2C1=O	238759870	FHKYSBQHJCMLGB-IEBDPFPHSA-N	240.211	-0.242	30	1	BBEF	
COC(=O)C1=C[C@H](O)[C@@H](C=O)[C@@H](NN=N)C1	2356509584	USCOEGDZKNAFGD-FXQIFTODSA-N	227.220	-0.430	30	1	BBEF	
CC=CC1=C(Cl)C(=O)[C@H](O)[C@]1(O)C(=O)OC	2356762351	UFBNDKZEPMYKSR-WPRPVWTQSA-N	246.646	-0.097	30	1	BBEF	
Cc1cn([C@@H]2CC[C@@H](/C=N\O)O2)c(=O)[nH]c1=O	6003015	XORFVXOEVUYCGG-FYDPHFACSA-N	239.231	-0.017	30	1	BBEF	
O=C(O)CCN1CCCN=C2C(=O)C(O)=C21	100801319	YUVCWBWEVSOLSE-UHFFFAOYSA-N	224.216	-0.040	30	1	BBEF	
CN(C)CCCN(C)Cc1no[n+]([O-])c1C#N	1772578642	NHXLVDWIECVAHB-UHFFFAOYSA-N	239.279	-0.437	30	1	BBEF	
CCOC(=O)C1=NO[C@H]2[C@@H]3O[C@@H]3C=C[C@@]2(O)C1	1772641969	LDFUSMULNWJALL-SDNRWEOFSA-N	239.227	-0.237	30	1	BBEF	
CC1(C)S[C@@H]2[C@@H](N)C(=NO)N2[C@H]1C(=O)O	2356530258	KKDXDHSIKVQIGX-RVJQKOHUSA-N	231.277	-0.278	30	1	BBEF	
C/C(CCN1CCN/C1=N\[N+](=O)[O-])=N\O	103201745	AVRYDXXIBZZYAG-UXBLZVDNSA-N	215.213	-0.321	30	1	BBEF	
C[C@@H](O)[C@@H](N)C(=O)NC(CS)=C(O)O	100388143	FDQJJJBZOFGRBS-NQXXGFSBSA-N	222.266	-0.974	30	1	BBEF	endogenous,in-vitro
CCOC(=O)C1=CN[S@](C)(=O)=CC1=O	957933548	BIQZDGKJVKUKOZ-CQSZACIVSA-N	217.246	-0.763	30	1	BBEF	
O=C1C[C@H](O)[C@@H](CC#CC#CC#CCO)O1	211216607	GKZUZJQGBXWUKR-WDEREUQCSA-N	218.208	-0.945	30	1	BBEF	biogenic
O=C1C2=NCCCN(CCc3nn[nH]n3)C2=C1O	100801321	QTTYEAOKIUJPEU-UHFFFAOYSA-N	248.246	-0.759	30	1	BBEF	
COC1=CC=C/C(=C\Nn2nnnc2N)C1=O	13122620	QAKVOPDQOSGOSO-AATRIKPKSA-N	234.219	-0.648	30	3	BBEF	
O=c1ccoc([C@@]23O[C@H]2[C@@H]2O[C@H]2[C@@H]2O[C@H]23)c1	238784154	RGLOBVCTMPXUFN-OVFHJWECSA-N	220.180	-0.218	30	1	BBEF	
C[C@@H]1C(=O)C=C([C@@H]2O[C@@H]2C(C)(C)O)[C@H](O)[C@H]1O	2356552537	SYJVIAXVXRTERP-DQTUXGERSA-N	242.271	-0.608	30	1	BBEF	
COC1=C(N2CC2)C(=O)c2cnn(C)c2C1=O	27997914	IKDCGWPCRPNQGV-UHFFFAOYSA-N	233.227	-0.027	30	1	BBEF	
CC=CC1=C(Cl)C(=O)[C@@H](O)[C@]1(O)C(=O)OC	2356762349	UFBNDKZEPMYKSR-SCZZXKLOSA-N	246.646	-0.097	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)C[C@H]1O	32139207	IYWCYMKHIFQYSB-BAJZRUMYSA-N	249.230	-0.744	30	1	BBEF	
C#CCN/C(=C\[N+](=O)[O-])NC[C@@H]1CCOC1	103157599	CMIVZKANJXICLP-HZAKCSEPSA-N	225.248	-0.089	30	1	BBEF	
C[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C=CC1=O	1624959	KNSHTVZIKOKLBG-XRGYYRRGSA-N	240.190	-0.282	30	1	BBEF	
CC(C)[C@@H](C(=O)NO)C(=O)NCCC(=O)O	11687954	DURGCVAHHRWVSK-SSDOTTSWSA-N	232.236	-0.645	30	1	BBEF	
Cn1c(N=[N+]=[N-])c([N+](=O)[O-])c(=O)n(C)c1=O	31870833	QYMDNFRRAIKXFC-UHFFFAOYSA-N	226.152	-0.066	30	1	BBEF	
C=CCO[C@@H]1CCN2C(=O)CNC(=O)[C@@H]2C1	3839867	ZCGZVNARPSSIGF-BDAKNGLRSA-N	224.260	-0.322	30	1	BBEF	biogenic
Nc1nc(NCCC(=O)NO)c2ncnc-2[nH]1	653687499	XXJRNOAAFFKEIX-UHFFFAOYSA-N	237.223	-0.806	30	1	BBEF	
CC/C=C/C#CC#C[C@@H](O)[C@@H](O)C(=O)O	15118393	PVILVPHUVGPKOU-HIHHVFROSA-N	208.213	-0.234	30	1	BBEF	
N#C[C@H]1C[C@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(CO)CCC1	101020155	CMKYSPWIUMHMJR-ZRUFSTJUSA-N	249.314	-0.011	30	1	BBEF	
CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)O	38812938	WPSXZFTVLIAPCN-WDSKDSINSA-N	220.294	-0.531	30	1	BBEF	endogenous,in-man
C=C(CC[C@H](O)C(C)(C)O)[C@H](O)CO	14592270	GGDOZDCNLKHEMH-BDAKNGLRSA-N	204.266	-0.192	30	1	BBEF	endogenous,in-man
CCn1cnc2c(N=C(N)N)nc(N)nc21	95590494	QWMHGUQVUMPWQV-UHFFFAOYSA-N	220.240	-0.667	30	1	BBEF	
CC=CC(CO)=C1C(=O)C=C[C@@]1(O)CO	2356790483	FPZAYXVNXIXYOM-LLVKDONJSA-N	210.229	-0.286	30	1	BBEF	
N=C(N)N/N=C/c1cc2c(cc1N)OCO2	26833123	JBWWKHMCDVBKMK-QLKAYGNNSA-N	221.220	-0.186	30	1	BBEF	
NCCC(=O)N(O)CCCP(=O)(O)O	13644181	NPRVVDXQQZESLR-UHFFFAOYSA-N	226.169	-0.879	30	1	BBEF	
C=C[C@@H](CO)[C@@H]1CCOC(=O)[C@H]1CO	238753474	WTYIVXXPXRFHPA-CIUDSAMLSA-N	200.234	-0.048	30	1	BBEF	
N#Cc1c(N)[n+]([O-])c2cc(N)ccc2[n+]1[O-]	150567191	IZHBXTRWXHEDAJ-UHFFFAOYSA-N	217.188	-0.857	30	1	BBEF	
C[C@H](O)[C@@H](N)C(=O)NC(CS)=C(O)O	100388149	FDQJJJBZOFGRBS-WVZVXSGGSA-N	222.266	-0.974	30	1	BBEF	endogenous,in-vitro
N/N=C(\NN)N[C@H](C(=O)O)c1ccccc1	28245797	GSYIYKDGGROXCM-ZETCQYMHSA-N	223.236	-0.905	30	1	BBEF	
C[C@H]1C=CC(=O)[C@@H](n2cc(F)c(=O)[nH]c2=O)O1	1623714	ZTKCWNINVBIRHH-CDUCUWFYSA-N	240.190	-0.282	30	1	BBEF	
O=C1CCCN1CC#CCN1CC[C@@H](O)C1	27900010	SFEDJEMAAZWXLR-LLVKDONJSA-N	222.288	-0.321	30	1	BBEF	
CC(C)CSC[C@@H](O)[C@H](O)[C@H](O)C=O	85601537	YRYSTVYVSOLNOU-IWSPIJDZSA-N	222.306	-0.343	30	1	BBEF	in-vitro
CC(C)(O)[C@@H]1C[C@@H]2CC(=O)[C@]3(C)O[C@H]3[C@@]2(O)O1	2356572030	NDNCKIMCAYHONT-MMXMTNOXSA-N	242.271	-0.019	30	1	BBEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1CCCN1N	26577717	SJLYSZRTAARKMZ-KATARQTJSA-N	220.276	-0.163	30	1	BBEF	
C[C@@H]1O[C@@H]1C=CC(=O)OC[C@@H]1COC(=O)[C@H]1O	2356699277	MDZROSJVVHMKCB-WHQQTDPMSA-N	242.227	-0.593	30	1	BBEF	
C=CC=C1[C@@H]2C(=O)C=C[C@@]2(O)CO[C@H]1O	2356796096	MUOYGJOIGDSLPZ-GMTAPVOTSA-N	208.213	-0.066	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[C@H]21	101834082	RANSNKOSWWZYEJ-GAWUUDPSSA-N	249.230	-0.934	30	3	BBEF	
N=C(NO)N/N=C/c1cccc(C(=N)N)n1	13861132	XUZCDPSBYWIXSC-UUILKARUSA-N	221.224	-0.797	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)C[C@@H]1O	28636889	IYWCYMKHIFQYSB-JFWOZONXSA-N	249.230	-0.744	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@](C)(CO)C1	103180509	JTHJSNSNCSTQBH-DAVUEJTQSA-N	240.219	-0.887	30	1	BBEF	
COC(=O)[C@H](C)N/C=C1\C(=O)CCOC1=O	238771712	IQPHQBJEKMFVBO-YXXZKMSWSA-N	227.216	-0.463	30	1	BBEF	
CO[C@@H]1O[C@@H](CO)[C@@H](N=C(C)C)[C@@H]1O	17325178	RCKOEFTVECPZLA-UYXSQOIJSA-N	203.238	-0.440	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@H](C)[C@H]1C	103180486	FYBUYHJRSIZZPK-TVEZBECYSA-N	224.220	-0.003	30	1	BBEF	
O=C(O)C1=N[C@@H]2C(=O)C=C(Cl)C(=O)[C@@H]2N=C1	2356404819	XKPATGVLZNTREL-RNFRBKRXSA-N	240.602	-0.392	30	1	BBEF	
O=C(O)CCC(=O)C1=CC=C[C@H](O)[C@H]1C(=O)O	6760899	QJYRAJSESKVEAE-WPRPVWTQSA-N	240.211	-0.022	30	1	BBEF	endogenous,in-vitro
C/N=C(/NC#N)NCCCn1nc(C)ccc1=O	27213715	NQHKMYYGCSSFHV-UHFFFAOYSA-N	248.290	-0.412	30	1	BBEF	
N[C@@H](CC(=O)O)C(=O)NC(CS)=C(O)O	100386167	IZCCMSHYSLSOEY-VKHMYHEASA-N	236.249	-0.881	30	1	BBEF	endogenous,in-vitro
C=C(C)C#C[C@]1(O)[C@H](O)CC[C@@H](O)[C@H]1O	2356856696	SCUFTJDYRVZATO-DBIOUOCHSA-N	212.245	-0.827	30	1	BBEF	
CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@H](O)CC2=O	2356323020	FUHFXQFCROOSEZ-JJMKBETCSA-N	242.271	-0.463	30	1	BBEF	
COC1=CC(=O)[C@]2(C[C@@H]2C(C)(C)O)[C@H](O)[C@@H]1O	2356462266	LVVJZUGPJDVYAG-UGKPPGOTSA-N	242.271	-0.402	30	1	BBEF	
CC(=O)/N=C1/SC(S(N)(=O)=O)=N[C@H]1C	89470166	TVFUNVYQAUXFOY-RTLSYATLSA-N	235.290	-0.289	30	1	BBEF	
CCC[C@@H]1OCC2=C([C@H](O)[C@@H](O)CC2=O)[C@H]1O	2356324115	PQSAQAWQBGVJOF-XPXLGCRWSA-N	242.271	-0.463	30	1	BBEF	
COCc1[nH]nc(O)c1/C=N/N1CCOCC1	13597605	GTHUSFQULVONDT-IZZDOVSWSA-N	240.263	-0.072	30	1	BBEF	
N#Cc1cccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12	586891870	QUBVTKOPZTUXQR-BDAKNGLRSA-N	247.210	-0.087	30	1	BBEF	
CC(=O)OCC1=C[C@H](OC(C)=O)[C@@H]2O[C@@H]2C1=O	2356476510	FHKYSBQHJCMLGB-INTQDDNPSA-N	240.211	-0.242	30	1	BBEF	
COC(=O)C=C[C@]1(O)C=CC(=O)C[C@H]1OC	2356739640	PQHLYDVQONASLU-MWLCHTKSSA-N	226.228	-0.009	30	1	BBEF	
C[C@H](C[N+](=O)[O-])OCn1cc[n+](C)c1/C=N/O	28769419	CPPUGZBXSZVOAH-MRVPVSSYSA-O	243.243	-0.240	30	1	BBEF	
C[C@@H]1OC(=O)[C@@H]2[C@H](O)[C@@H]3O[C@@H]3C[C@@H]2[C@H]1O	2356306993	MACFKWVEADAMLW-IMHZXNJYSA-N	214.217	-0.943	30	1	BBEF	
CC(=O)[C@H]1C(=O)C2=C(SCCN2)C1=O	2356434297	LFJFXERRIXWUDJ-YFKPBYRVSA-N	211.242	-0.109	30	1	BBEF	
Nc1ncnc2c1ncn2CCCC(=O)NO	13860011	FQHHMZUDETYNCA-UHFFFAOYSA-N	236.235	-0.306	30	1	BBEF	
N#C[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	27420552	AZLCUIPCKOVFMS-ACLDMZEESA-N	236.231	-0.755	30	1	BBEF	
C[n+]1ccn(COCC[N+](=O)[O-])c1/C=N/O	28768763	RFBVHIUWLDENGL-UHFFFAOYSA-O	229.216	-0.629	30	1	BBEF	
COC1=CC(=O)[C@]2(CC=C(C)CO)O[C@H]2[C@H]1O	2356719868	JQNLAQMUJVEPCK-SRVKXCTJSA-N	240.255	-0.073	30	1	BBEF	
CC1=CC(=O)C2=C[C@H](O)[C@@H]3O[C@H]3[C@]2(O)C1	2356829782	JBVIKYDNIBXOGO-MMWGEVLESA-N	208.213	-0.295	30	1	BBEF	
CC(=O)O[C@H]1C#C/C=C/C#CC[C@@H]2C(=O)N[C@@H]12	139031405	MCVBDEAAMOFQNB-BEKHHZFDSA-N	229.235	-0.001	30	1	BBEF	
N#Cc1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1	586891868	QTQFAPXSLXZOHH-IUCAKERBSA-N	247.210	-0.087	30	1	BBEF	
COC(=O)C=CC#CC#C[C@H]1O[C@@H]1CO	2356544124	DHUOSWGSFRCYSJ-NXEZZACHSA-N	206.197	-0.518	30	1	BBEF	
COC1=CC=CC(=CNNC(N)=S)C1=O	1857742228	XQOCKPVEVDZIGG-UHFFFAOYSA-N	225.273	-0.123	30	1	BBEF	
O=C1CC[C@H]([C@@H](O)C#CC#CC#CCO)O1	2356404031	BEWNMGCMEFDYFZ-WDEREUQCSA-N	218.208	-0.945	30	1	BBEF	
C[n+]1ccn(CCN2CCOCC2)c1/C=N/O	28770388	MLWHAMVGHIPIOQ-UHFFFAOYSA-O	239.299	-0.547	30	1	BBEF	
N=C(NO)N/N=C/c1cccc(O)c1O	40472262	PZTGMIVJDJXUOH-ONNFQVAWSA-N	210.193	-0.065	30	1	BBEF	
Cc1c(CNCCO)c(O)[nH]c(=O)c1C#N	103292882	NCOCXHNMVOGQNO-UHFFFAOYSA-N	223.232	-0.658	30	1	BBEF	
CC(C)(N)[C@@H](O)NCC(=O)N1CCC[C@H]1C#N	26666846	BGLKOWWSRSEPEL-WCBMZHEXSA-N	240.307	-0.854	30	1	BBEF	
CC(C)=CC=C1[C@H](O)[C@H](O)[C@@H]2O[C@@H]2[C@H]1O	2356482986	DLIWAFUNTOLJBT-MFDAYCCISA-N	212.245	-0.257	30	1	BBEF	
CN1CCN(C[C@@H]2CCOC2)/C(=N\C#N)C1=O	103190393	AGIXBXOWTIRXQT-FWSONLODSA-N	236.275	-0.324	30	1	BBEF	
C/C=C/C(=O)OCC1=C[C@@H](O)[C@H](O)CC1=O	28891974	XCLITDBQJGMFNJ-HLKOZVMDSA-N	226.228	-0.273	30	1	BBEF	
CC(C)(O)C=CC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O	2356623214	STLLXMKVZSLHGS-KXUCPTDWSA-N	210.229	-0.049	30	1	BBEF	
CC(C)OCC/N=C(\N)NCC[C@H](N)C(=O)O	13647923	JEJNUEMFGJGVEA-QMMMGPOBSA-N	246.311	-0.882	30	1	BBEF	
CC(=O)OCC1=C[C@H](OC(C)=O)[C@H]2O[C@H]2C1=O	2356476509	FHKYSBQHJCMLGB-GDPRMGEGSA-N	240.211	-0.242	30	1	BBEF	
C[C@@H]1C=CC(=O)[C@@H](n2cc(F)c(=O)[nH]c2=O)O1	1623715	ZTKCWNINVBIRHH-ANLVUFKYSA-N	240.190	-0.282	30	1	BBEF	
C[C@@H](O)C#CC#CC#CC#C[C@@H]1OC(=O)C[C@@H]1O	15044181	JGNOFHWWYWPHIP-AGIUHOORSA-N	242.230	-0.943	30	1	BBEF	
NC1=N/C(=C2\C=C(F)C=CC2=O)NC(N)=N1	104262392	XBKZEGYFNRZJJK-UHFFFAOYSA-N	221.195	-0.577	30	3	BBEF	
CN1COCN(C[C@@H]2CCOC2)/C1=N/[N+](=O)[O-]	103209790	PJNTWFPMUWHTNH-VPOJCXOPSA-N	244.251	-0.250	30	1	BBEF	
O=c1ccoc(C2=C[C@H](O)[C@@H]3O[C@H]3[C@H]2O)c1	2356412126	IFISZLXSCRLABW-ASXGKARISA-N	222.196	-0.474	30	1	BBEF	
OCC=CC#CC#CC#CC=C[C@H](O)CO	2356573958	HRBLMIJITJUEFW-ZDUSSCGKSA-N	216.236	-0.546	30	1	BBEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCNCC1	95586229	BVSOWHKXCNTPHK-RHYQMDGZSA-N	248.330	-0.174	30	1	BBEF	
CC(C)OC(=O)[C@@H](N)CC/N=C(\N)N(C)C	28465211	IEWCLTUKTXSQJF-QMMMGPOBSA-N	230.312	-0.468	30	1	BBEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2O[C@@H]21	101799950	RANSNKOSWWZYEJ-UHTZMRCNSA-N	249.230	-0.934	30	3	BBEF	
Cc1cn([C@H]2C=C[C@@](C#N)(CO)O2)c(=O)[nH]c1=O	33495548	VHBLEACLNRZLPJ-LDYMZIIASA-N	249.226	-0.815	30	1	BBEF	
C/C(=N\CCSC[C@H](N)C(=O)O)C(=O)O	98209086	GXEFLMSEGCZSFI-UEEORIODSA-N	234.277	-0.323	30	1	BBEF	in-vitro
NC1=N/C(=C2\C=C(O)C=CC2=O)NC(N)=N1	100536443	IWZKSDQYAULQGU-UHFFFAOYSA-N	219.204	-0.989	30	3	BBEF	
Cc1nc2n(c1/C=N/N=C(N)N)CCS2	27524530	GFQHVONPDIPLIM-NYYWCZLTSA-N	224.293	-0.095	30	1	BBEF	
O=C1NC(=O)C(/C=N/c2ccncc2)C(=O)N1	103235829	SZDVTXIOTXAVOU-LFYBBSHMSA-N	232.199	-0.234	30	1	BBEF	
C[C@H](CS)C(=O)NCCS(C)(=O)=O	103237305	UIBOSSDJRHIWNR-ZCFIWIBFSA-N	225.335	-0.287	30	1	BBEF	
C#C[C@@]1(CO)CC[C@H](n2ccc(N)nc2=O)O1	5826928	OTTKYRQDBZCWQC-KOLCDFICSA-N	235.243	-0.501	30	1	BBEF	
CCCCC[C@@H](O)CNC(=O)CCN=CNN	2356313212	UULZVVXFCDPQTA-SNVBAGLBSA-N	244.339	-0.075	30	1	BBEF	
CC(=O)N(C)CC#CCN1CC[C@H](O)C1	13820900	JNJULLPRDPZIGK-NSHDSACASA-N	210.277	-0.465	30	1	BBEF	
C/N=C(\N)NCCCC(=N)P(O)O	169721716	ADVGAPGNZGPHSN-UHFFFAOYSA-N	206.186	-0.426	30	1	BBEF	
N[C@@H](C(=O)NO)C(=O)NC1Cc2ccccc2C1	35273435	PEGIJXNJAWRKDX-SNVBAGLBSA-N	249.270	-0.897	30	1	BBEF	
C=C[C@H](O)C#CC#CC=C[C@H](O)CC(=O)O	2356379605	AENYDSXUJZVDCG-QWRGUYRKSA-N	220.224	-0.068	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1COC[C@H]1C	103209766	MNJNAEYVSCZHFL-RQJHMYQMSA-N	216.241	-0.374	30	1	BBEF	
CCC[C@@H]1CC2=C([C@@H](O)O1)[C@@H](O)[C@@H]1O[C@@H]1C2=O	13910803	DJMYUSHSKVTQAD-RVQOULICSA-N	240.255	-0.099	30	1	BBEF	
CCOC(=O)C[n+]1cccc(C(N)=O)c1	5472978	FIYOSXFCSJRJOW-UHFFFAOYSA-O	209.225	-0.364	30	1	BBEF	
C=CCC1=C(O)C(=O)[C@]2(O)CC[C@H](O)[C@]12O	39040521	MXPZYUJYDKXFAJ-WHGOUJPWSA-N	226.228	-0.426	30	1	BBEF	
COC1=CC(=O)[C@]2(CC=C(C)CO)O[C@H]2[C@@H]1O	2356719871	JQNLAQMUJVEPCK-WOPDTQHZSA-N	240.255	-0.073	30	1	BBEF	
O=C1C2=CCC[C@]1(O)C#C/C=C\C#C[C@H]2O	27765144	NRSBQPLJKFSDJK-IWRMCDHXSA-N	214.220	-0.056	30	1	BBEF	
C=C(CO)[C@@H]1C[C@H](O)[C@@](C)(O)[C@@H]1CO	2356545763	ZHKYTTFZXBSTEE-JXUBOQSCSA-N	202.250	-0.725	30	1	BBEF	
N[C@H](CC(C=CO)=CC(=O)C(=O)O)C(=O)O	2356478734	PIYTUGMLAKPQKI-ZCFIWIBFSA-N	229.188	-0.560	30	1	BBEF	
CCC=CC#CC#C[C@@H](O)[C@@H](O)C(=O)O	2356656962	PVILVPHUVGPKOU-NXEZZACHSA-N	208.213	-0.234	30	1	BBEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)C(N)=O	2356301827	YTQGRUQHLIFTJI-GUBZILKMSA-N	237.303	-0.516	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1CCO[C@H]1OC	103291879	IGNOYRDGRHSCQV-RNFRBKRXSA-N	232.240	-0.648	30	1	BBEF	
C[C@H]1O[C@H]1/C=C/C(=O)[C@H]1C(=O)OC[C@H]1CO	6031696	XSBZCRLGWCIMRF-MVBWMDHXSA-N	226.228	-0.320	30	1	BBEF	in-vitro
CN/C(=N/[N+](=O)[O-])NC[C@H]1CO[C@H](C)C1	34515524	IPMQIVBYLPGDFC-RQJHMYQMSA-N	216.241	-0.232	30	1	BBEF	
COC(=O)N/C(=N\[N+](=O)[O-])NC[C@H]1CCOC1	103290511	AOBHSMOXPYCPTJ-ZCFIWIBFSA-N	246.223	-0.484	30	1	BBEF	
CC(=O)OCC1=C[C@H](OC(C)=O)[C@H]2O[C@@H]2C1=O	2356476511	FHKYSBQHJCMLGB-JMJZKYOTSA-N	240.211	-0.242	30	1	BBEF	
CC(=O)N(C)CC#CCN1CCC(O)CC1	13119973	JOKFEGLRCYJIAV-UHFFFAOYSA-N	224.304	-0.075	30	3	BBEF	
CCO[B-](O)(OCC)[C@@H](N)CCCCN	263620915	PXBXSVLNVFCWMU-VIFPVBQESA-N	219.114	-0.014	30	1	BBEF	in-vitro
N[C@@H](C(=O)NO)C(=O)NCCc1ccccc1	35273416	MHNVTUSAHDUYCV-SECBINFHSA-N	237.259	-0.822	30	1	BBEF	
COS(=O)(=O)CCON[N+](=O)NC(C)C	377846940	MDSBYBHAMIZLOG-UHFFFAOYSA-N	242.277	-0.909	30	1	BBEF	
Nc1n[nH]c(N)c1[N]N=C1C=CC=C[N+]1=O	377858605	XEAOAAPFKDFTPD-UHFFFAOYSA-O	219.208	-0.014	30	1	BBEF	
N[C@H](C[C@@H]1CC[C@H](O)[C@H]2O[C@H]12)C(=O)O	2356344067	YMLXTGCTHGQQKS-BZCSJUTBSA-N	201.222	-0.673	30	1	BBEF	
CC(C)=CC=C1C(=O)[C@@H]2O[C@@H]2[C@H](O)[C@H]1O	2356518097	FZFOYVPJRYSIMY-CDEVMZEPSA-N	210.229	-0.049	30	1	BBEF	
COC(=O)C1=CO[C@H](O)[C@H]2C(CO)=CC(=O)[C@H]12	2356723917	XDNAWPARUNLIJR-QXEWZRGKSA-N	240.211	-0.874	30	1	BBEF	
N#Cc1nnn([C@H]2CN3CCC2CC3)n1	13725076	VLPPHGXXUMIIDG-QMMMGPOBSA-N	204.237	-0.189	30	1	BBEF	
C[C@@H](O)C#CC#CC#CC#C[C@H]1OC(=O)C[C@@H]1O	15044187	JGNOFHWWYWPHIP-FRRDWIJNSA-N	242.230	-0.943	30	1	BBEF	
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](N)C1(CO)CCC1	28462774	CMKYSPWIUMHMJR-ZNSHCXBVSA-N	249.314	-0.011	30	1	BBEF	
NC(=O)c1csc([C@@H]2O[C@H](CO)[C@H]3O[C@@H]23)n1	28708557	WQYWCOTYSUDXCC-DBRKOABJSA-N	242.256	-0.558	30	1	BBEF	
C[C@H]1CC(=O)N(OS(C)(=O)=O)C1=O	40464965	XXLAEUTYDKZYCU-BYPYZUCNSA-N	207.207	-0.727	30	1	BBEF	
CCCOc1c(/C=N/O)c(=O)n(C)c(=O)n1C	96173270	BUSDQWAKRZQEFC-IZZDOVSWSA-N	241.247	-0.319	30	1	BBEF	
N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	204964427	JQDYTHSKUVKCRO-NTSWFWBYSA-N	247.232	-0.487	30	1	BBEF	
C=C[C@H]1CC(NC(=O)/C(C#N)=N/OC)=NO1	103181785	ONFATIPSQXGAEJ-AVIBYBNCSA-N	222.204	-0.083	30	1	BBEF	
C=C[C@@H](O)C#CC#CC=C[C@@H](O)CC(=O)O	2356379603	AENYDSXUJZVDCG-GHMZBOCLSA-N	220.224	-0.068	30	1	BBEF	
CCOC(=O)[C@@H](N)CC/N=C(\N)N(C)C	28467015	VFGPVSVYLQJDDC-ZETCQYMHSA-N	216.285	-0.857	30	1	BBEF	
CC(=O)N(O)C[C@H]1C[C@H]1P(=O)(O)O	36184615	LUPJKMGSDFIKFE-PHDIDXHHSA-N	209.138	-0.210	30	1	BBEF	
O=c1ccoc(C2=C[C@H](O)[C@@H]3O[C@@H]3[C@@H]2O)c1	2356412127	IFISZLXSCRLABW-CDEVMZEPSA-N	222.196	-0.474	30	1	BBEF	
CC(C)[C@@H](N)C(=O)N[C@H](CS)C(=O)O	50027788	WPSXZFTVLIAPCN-PHDIDXHHSA-N	220.294	-0.531	30	1	BBEF	endogenous,in-man
C[N+](C)(C)[C@@H](C(=O)O)[C@@H](O)C1=NC(=S)N=C1	2356337299	XHCYUVNCYFBLRP-RQJHMYQMSA-O	244.296	-0.683	30	1	BBEF	
Cc1cn([C@@H]2C=CC(=O)CO2)c(=O)[nH]c1=O	26573194	KMBYPPXZXWBATG-QMMMGPOBSA-N	222.200	-0.501	30	1	BBEF	
C=C1[C@H](CO)OC[C@@H]1n1ccc(=O)[nH]c1=O	5852007	NXQKQPQRZJFCAF-YUMQZZPRSA-N	224.216	-0.975	30	1	BBEF	
CCC[C@@H]1CC2=C(C(=O)O1)[C@H](O)[C@@H]1O[C@H]1[C@@H]2O	2356659631	LYVLYKYBSADXKN-UUWQSTJDSA-N	240.255	-0.099	30	1	BBEF	
CO/N=C(\C#N)C(=O)NCC1=NO[C@@H](C)C1	29571146	GSEPQTVNLZGWRY-WKMLKCDMSA-N	224.220	-0.207	30	1	BBEF	
C=C1C=C[C@@H]([C@@H]2C=CC(=O)NC2=O)O[C@@H]1CO	101541644	FEDRCWBKXGYDCI-LPEHRKFASA-N	235.239	-0.313	30	1	BBEF	
COc1ccc2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-]	100802284	URNLWVAUXDSGAA-UHFFFAOYSA-N	232.199	-0.431	30	1	BBEF	
CC=CC1=C2C(=O)C[C@H](O)[C@]2(O)CO[C@@H]1O	2356798428	PGXFVZZCLHXKHT-INTQDDNPSA-N	226.228	-0.728	30	1	BBEF	
C=CCONC(=O)CN1C(=O)CSC1=O	1857564920	VYKMVHYBYQTQEI-UHFFFAOYSA-N	230.245	-0.084	30	1	BBEF	
C=C1NC(=O)[C@@]2(C1=O)[C@H](O)[C@H](O)C=C[C@H]2C=CC	2356446895	RRSJHKCBTZOYDI-MRGUHSIWSA-N	249.266	-0.331	30	1	BBEF	
OC[C@@H](O)[C@H](O)C#CC#Cc1ccccc1	14651864	DJTPAMNBANNQOP-CHWSQXEVSA-N	216.236	-0.244	30	1	BBEF	
N#Cc1ncc(C(N)=O)nc1N1CCOCC1	66103687	UTDSMELAFKZKOY-UHFFFAOYSA-N	233.231	-0.716	30	1	BBEF	
C=C[C@H](C=O)[C@]1(O)CCOC(=O)C1=CN	2356693313	GBJQPSBGSKNYHV-GMSGAONNSA-N	211.217	-0.492	30	1	BBEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@@H](C)[C@H]1C	103180483	FYBUYHJRSIZZPK-NXCHJPKWSA-N	224.220	-0.003	30	1	BBEF	
COC(=O)[C@@H]1[C@H]2O[C@@H]([C@H]3O[C@@H]23)[C@@H]1C(=O)OC	169347866	KOPDADYGHFEUNL-YUUUMICKSA-N	228.200	-0.887	30	1	BBEF	
CC(C)[C@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O	14813520	HPZJQYJGKPNSIZ-OYNCUSHFSA-N	200.234	-0.518	30	1	BBEF	
C[C@@H](NC(=O)C#CC#CC#CC=CCO)C(=O)O	2356634914	QJCUDEVCJUMFTC-LLVKDONJSA-N	245.234	-0.866	30	1	BBEF	
O=c1ccoc([C@]23O[C@@H]2[C@@H]2O[C@@H]2[C@@H]2O[C@@H]23)c1	2356436584	RGLOBVCTMPXUFN-UATFONFRSA-N	220.180	-0.218	30	1	BBEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@H](O)[C@@H]1O[C@@H]21	2356456974	YMNKNQQAZLBJFA-KKHAAJSZSA-N	226.228	-0.489	30	1	BBEF	
CN/C(=N\[N+](=O)[O-])NC[C@]1(C)CCOC1	103209635	ZHBWATCUJYXUIC-QMMMGPOBSA-N	216.241	-0.230	30	1	BBEF	
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)O	40148523	VBIIZCXWOZDIHS-ACZMJKKPSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-vitro
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CO)CN1	28816170	COOIUYFEGMMANR-GUBZILKMSA-N	223.276	-0.529	30	1	BBEF	
C[C@@H]1O[C@@H]1C=CC(=O)[C@@H]1C(=O)OC[C@H]1CO	2356704554	XSBZCRLGWCIMRF-MVHNUAHISA-N	226.228	-0.320	30	1	BBEF	
O=C1C=C(N2CC2)C(=O)c2c1[nH]c(CO)c2CO	13558551	SFQIZZPGFQRJQJ-UHFFFAOYSA-N	248.238	-0.422	30	1	BBEF	
CC(C)(O)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O	27102294	GBMBXOXGPSTVDC-YFTHNKSASA-N	210.229	-0.049	30	1	BBEF	
C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C=CC1=O	1624960	KNSHTVZIKOKLBG-YLWLKBPMSA-N	240.190	-0.282	30	1	BBEF	
C=C[C@@H](O)C#CC#C/C=C/[C@@H](O)CC(=O)O	13485449	AENYDSXUJZVDCG-AQKAQLFCSA-N	220.224	-0.068	30	1	BBEF	
C=C1[C@H](O)[C@](C)(O)[C@@](O)(C(C)C)[C@@H]1C(=O)O	2356802931	WOKKVHZSRZBBBW-MPKXCIJOSA-N	230.260	-0.244	30	1	BBEF	
CCC[C@@H]1OCC2=C([C@H](O)[C@H](O)CC2=O)[C@H]1O	2356324108	PQSAQAWQBGVJOF-DMWPJOQESA-N	242.271	-0.463	30	1	BBEF	
C[C@@H]1O[C@@H]1C=CC(=O)OC[C@H]1COC(=O)[C@H]1O	2356699275	MDZROSJVVHMKCB-OORONAJNSA-N	242.227	-0.593	30	1	BBEF	
Cc1n(CC#CCN2OCCC2=O)cc[n+]1C	87723313	AILVCKQCTVDJPU-UHFFFAOYSA-N	234.279	-0.212	30	1	BBEF	
C=C(C)C#C[C@@]1(O)[C@@H](O)[C@H](O)CC[C@H]1O	2356856699	SCUFTJDYRVZATO-ZNSHCXBVSA-N	212.245	-0.827	30	1	BBEF	
O=C(CNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)NO	27749485	ZUNWHEWUZMQWJV-RNFRBKRXSA-N	244.247	-0.501	30	1	BBEF	
C=C(CC[C@@H](O)C(C)(C)O)[C@@H](O)CO	14592269	GGDOZDCNLKHEMH-DTWKUNHWSA-N	204.266	-0.192	30	1	BBEF	endogenous,in-man
N#Cc1nc2nc(CCO)[nH]c2nc1C#N	586894471	HHYDJDSGXMOFSI-UHFFFAOYSA-N	214.188	-0.369	30	1	BBEF	
C[C@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	28004249	JGJXKPWWHQGEGO-QYNIQEEDSA-N	233.289	-0.401	30	1	BBEF	
C=C1OC(=O)[C@]23[C@@H]1O[C@H](C[C@H](O)[C@@H]2O)[C@H]3C	34482778	WEYVNBPVWCXGFX-PINFBOFISA-N	226.228	-0.428	30	1	BBEF	
C=C(NNC(N)=S)[C@H]1C(=O)C=C(C)OC1=O	957880328	IUZFJEMJBKGOIV-ZETCQYMHSA-N	241.272	-0.516	30	1	BBEF	
CC[C@H](C)[C@H](N)C(=O)N1C[S@@](=O)C[C@H]1C#N	26651557	RRQNWILIXWSHFX-GEOCFQPJSA-N	243.332	-0.200	30	1	BBEF	
C[S+](C)CC(=O)CC[C@H](N)C(=O)O	26717547	LDGJRWHNFAVPHE-ZETCQYMHSA-O	206.287	-0.375	30	1	BBEF	
CC=CC1=C2C(=O)C[C@H](O)[C@@]2(O)CO[C@@H]1O	2356798430	PGXFVZZCLHXKHT-LSJOCFKGSA-N	226.228	-0.728	30	1	BBEF	
CC(C)=C/C=C1\[C@H](O)[C@H](O)[C@@H]2O[C@@H]2[C@@H]1O	238746522	DLIWAFUNTOLJBT-FVVKNHTBSA-N	212.245	-0.257	30	1	BBEF	
CC=CC1=C(Cl)C(=O)[C@H](O)[C@@]1(O)C(=O)OC	2356762350	UFBNDKZEPMYKSR-WCBMZHEXSA-N	246.646	-0.097	30	1	BBEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CO)N1	14947503	FLKQWRKCBBAAGE-UTLUCORTSA-N	223.276	-0.386	30	1	BBEF	
C#CCOC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(C)C(=O)[C@H]12	6005589	NNCFMBDCZRRLBH-ORXSELOVSA-N	247.250	-0.425	30	1	BBEF	
CCCC[S@+](N)(=O)CC[C@H](N)C(=O)O	377833753	WDFRNLYXRQXXFS-WJWGPLDTSA-O	223.318	-0.038	30	1	BBEF	
C=C(C)[C@@]1(O)CN[C@H](C(=O)O)[C@H]1CC(=O)O	1857569191	ROYSHVSUSHGYQY-PMVVWTBXSA-N	229.232	-0.559	30	1	BBEF	
CC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N[C@@H]12	5924102	MCVBDEAAMOFQNB-NEQVBQRVSA-N	229.235	-0.001	30	1	BBEF	
C[C@H](NC(=O)C#CC#CC#CC=CCO)C(=O)O	2356634915	QJCUDEVCJUMFTC-NSHDSACASA-N	245.234	-0.866	30	1	BBEF	
C#CCn1c(=O)n(C)c(=O)c2c1ncn2C	13473626	QBDFVEVAAAVPQN-UHFFFAOYSA-N	218.216	-0.933	30	1	BBEF	
C[C@@H]1OC(=O)[C@@H]2[C@H](O)[C@@H]3O[C@@H]3C[C@@H]2[C@@H]1O	2356306992	MACFKWVEADAMLW-HWJNWTOQSA-N	214.217	-0.943	30	1	BBEF	
C#CCNC[C@@H](O)COc1ccc(C(N)=O)cc1	96934657	DXZWRRFDEWROTK-LLVKDONJSA-N	248.282	-0.252	30	1	BBEF	
N=c1ccn([C@H]2OCC(=NO)C[C@H]2O)c(O)n1	2356738469	QPALUKSOKICOMY-SVRRBLITSA-N	240.219	-0.822	30	1	BBEF	
Cn1c(C[C@]2(C)CO2)cc(=O)n(C)c1=O	29489171	DDMZETCBSXORHK-SNVBAGLBSA-N	210.233	-0.585	30	1	BBEF	
O=C1C[C@H](O)CN1CC#CCN1CCCC1	27899316	NCWNUSMIUQNYKL-NSHDSACASA-N	222.288	-0.321	30	1	BBEF	
O=CCc1cc2c(O)nc(O)nc2nc1C(=O)O	587562243	SZODBHMHLDMMLW-UHFFFAOYSA-N	249.182	-0.124	30	1	BBEF	
N#Cc1cn(C[C@H](O)CCO)c2ncnc(N)c12	26282054	AIDCJUOFUUHEHX-MRVPVSSYSA-N	247.258	-0.372	30	1	BBEF	
O=C[C@H](CC(=O)O)NC(=O)c1cccnc1	13533698	TYYUPHATWJPXOW-QMMMGPOBSA-N	222.200	-0.146	30	1	BBEF	
CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CS)C(=O)O	56635206	VBIIZCXWOZDIHS-FSDSQADBSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-man
CN(O)C(=O)CC[C@@H](CC(=O)C(=O)O)C(=O)O	95597621	AGYKEIBLJIJNRC-YFKPBYRVSA-N	247.203	-0.641	30	1	BBEF	
OC[C@H](O)[C@H](O)C#CC#C/C=C/Cl	238773481	ZKPPRIKIQSRGPP-OGSWXMBVSA-N	200.621	-0.540	30	1	BBEF	
CCC=CC#CC#C[C@H](O)[C@H](O)C(=O)O	2356656963	PVILVPHUVGPKOU-UWVGGRQHSA-N	208.213	-0.234	30	1	BBEF	
C[C@@](O)(C#CC(CO)=C1C=CC(=O)O1)CO	2356598398	OPUNBWBQUCHJGF-LLVKDONJSA-N	224.212	-0.908	30	1	BBEF	
C[C@@H](CS)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O	28002097	JGJXKPWWHQGEGO-ACZMJKKPSA-N	233.289	-0.401	30	1	BBEF	
C=C1C[C@](C)(Cn2ccc(=O)[nH]c2=O)OC1=O	95863689	JCMQJXWSRAZBTR-LLVKDONJSA-N	236.227	-0.202	30	1	BBEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)O	40439564	VBIIZCXWOZDIHS-VQVTYTSYSA-N	234.321	-0.141	30	1	BBEF	endogenous,in-vitro
O=C1C=CC=c2c1ncc/c2=C1/N=NNN1	61948878	JLSUSZMNPRPGJN-UHFFFAOYSA-N	213.200	-0.845	30	3	BBEF	
O=C(O)C1=N[C@@H]2C(=O)C=C(Cl)C(=O)[C@H]2N=C1	2356404820	XKPATGVLZNTREL-RQJHMYQMSA-N	240.602	-0.392	30	1	BBEF	
O=C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)O)NO	13826125	ZUNWHEWUZMQWJV-NKWVEPMBSA-N	244.247	-0.501	30	1	BBEF	
O=C[C@H](CC(=O)O)NC(=O)c1ccncc1	13533702	FYVDDBMKIQOMAK-QMMMGPOBSA-N	222.200	-0.146	30	1	BBEF	
CO[C@@H]1C[C@H]2[C@H](O)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OC)O1	238781586	BVYJKUKAFKCKMT-GYQMHZIISA-N	246.259	-0.912	30	1	BBEF	
C=C1NNC(=Nc2ccccc2)N(N)C1=O	958527463	VQBXANMDZBNYSE-UHFFFAOYSA-N	217.232	-0.002	30	1	BBEF	
C[C@@H]1C[C@H](O)[C@H](O)C=C[C@@H]2O[C@@H]2C(=O)O1	2356458041	GSXXKILAEILYRX-DFTQBPQZSA-N	214.217	-0.633	30	1	BBEF	
COC(=O)[C@H](CC(=O)O)/N=C(\C)C(=O)O	98208419	DRADGEBUMQCXRC-TZLATDIOSA-N	217.177	-0.452	30	1	BBEF	in-vitro
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](C=O)O1	40724015	RCDFJAGJTPJMSL-ACZMJKKPSA-N	249.230	-0.744	30	1	BBEF	
C=C(C)O[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O	2356442915	UOYOAIUAONMUQR-HXLXBVJFSA-N	202.206	-0.618	30	1	BBEF	
CN1CCC2=CN[C@@H]3C(=O)C(N)=CC1=C23	2356844950	NZWZGKKKPDCJNG-JTQLQIEISA-N	203.245	-0.143	30	1	BBEF	
O=c1ccoc([C@]23O[C@@H]2[C@@H]2O[C@@H]2[C@H]2O[C@@H]23)c1	2356436583	RGLOBVCTMPXUFN-MPVQUNCYSA-N	220.180	-0.218	30	1	BBEF	
O=C1C[C@H](O)[C@H](CC#CC#CC#CCO)O1	2356546290	GKZUZJQGBXWUKR-QWRGUYRKSA-N	218.208	-0.945	30	1	BBEF	
CCCC[S@+](N)(=O)CC[C@@H](N)C(=O)O	377833752	WDFRNLYXRQXXFS-UOWDBTKRSA-O	223.318	-0.038	30	1	BBEF	
[N-]=[N+]=C1C=C(S(=O)(=O)O)C=CC1=O	26285012	KUUWHCNUZOMVDB-UHFFFAOYSA-N	200.175	-0.432	30	1	BBEF	
CC1(C)S[C@@H]2[C@H](N)/C(=N\O)N2[C@H]1C(=O)O	238782397	KKDXDHSIKVQIGX-QRYZROANSA-N	231.277	-0.278	30	1	BBEF	
O=C1C2=CCC[C@@]1(O)C#C/C=C\C#C[C@@H]2O	26001305	NRSBQPLJKFSDJK-ASPPQYHASA-N	214.220	-0.056	30	1	BBEF	
CO[C@H]1O[C@H](CO)[C@@H](N=C(C)C)[C@@H]1O	17325184	RCKOEFTVECPZLA-HXFLIBJXSA-N	203.238	-0.440	30	1	BBEF